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 3f8r_1_B DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENRX DEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVCDA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.251 176.094 0.261 0.000 1.182 10 V CA 0.000 62.440 62.300 0.232 0.000 1.235 10 V CB 0.000 31.975 31.823 0.254 0.000 1.184 11 K N 3.609 124.193 120.400 0.307 0.000 2.207 11 K HA 0.789 5.109 4.320 -0.000 0.000 0.255 11 K C -2.781 174.020 176.600 0.335 0.000 0.941 11 K CA -2.402 54.041 56.287 0.260 0.000 0.825 11 K CB 1.955 34.542 32.500 0.146 0.000 1.119 11 K HN 0.713 nan 8.250 nan 0.000 0.430 12 P HA 0.092 nan 4.420 nan 0.000 0.262 12 P C 0.273 177.508 177.300 -0.108 0.000 1.182 12 P CA 0.632 63.632 63.100 -0.166 0.000 0.761 12 P CB 0.581 32.198 31.700 -0.138 0.000 0.795 13 G N 2.058 110.731 108.800 -0.212 0.000 2.445 13 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.212 13 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.212 13 G C -0.718 174.289 174.900 0.179 0.000 1.217 13 G CA 0.150 45.237 45.100 -0.022 0.000 1.002 13 G HN 0.812 nan 8.290 nan 0.000 0.574 14 E N -0.626 119.643 120.200 0.115 0.000 7.548 14 E HA -0.128 4.221 4.350 -0.000 0.000 0.443 14 E C -0.192 176.449 176.600 0.069 0.000 0.387 14 E CA 1.070 57.502 56.400 0.054 0.000 0.714 14 E CB -0.212 29.536 29.700 0.080 0.000 0.961 14 E HN 0.798 nan 8.360 nan 0.000 0.264 15 K N 3.080 123.427 120.400 -0.088 0.000 2.110 15 K HA 0.611 4.931 4.320 -0.000 0.000 0.263 15 K C -0.906 175.554 176.600 -0.233 0.000 0.975 15 K CA -0.462 55.832 56.287 0.012 0.000 0.895 15 K CB 0.598 33.119 32.500 0.035 0.000 1.060 15 K HN 0.250 nan 8.250 nan 0.000 0.448 16 F N 0.590 120.619 119.950 0.132 0.000 2.611 16 F HA 0.222 4.748 4.527 -0.000 0.000 0.324 16 F C 1.064 176.941 175.800 0.129 0.000 1.061 16 F CA -0.723 57.344 58.000 0.113 0.000 0.954 16 F CB 1.617 40.672 39.000 0.092 0.000 1.301 16 F HN 0.592 nan 8.300 nan 0.000 0.482 17 D N 0.025 120.613 120.400 0.314 0.000 2.183 17 D HA 0.009 4.649 4.640 -0.000 0.000 0.203 17 D C -0.171 176.296 176.300 0.278 0.000 0.969 17 D CA 1.403 55.553 54.000 0.250 0.000 0.842 17 D CB 0.777 41.705 40.800 0.213 0.000 0.957 17 D HN 0.112 nan 8.370 nan 0.000 0.484 18 V N 0.473 120.552 119.914 0.275 0.000 2.969 18 V HA 0.360 4.479 4.120 -0.000 0.000 0.304 18 V C -1.754 174.407 176.094 0.111 0.000 1.192 18 V CA -0.761 61.661 62.300 0.204 0.000 0.962 18 V CB 2.496 34.425 31.823 0.175 0.000 1.045 18 V HN -0.156 nan 8.190 nan 0.000 0.428 19 I N 6.568 127.168 120.570 0.051 0.000 2.406 19 I HA 0.520 4.690 4.170 -0.000 0.000 0.290 19 I C -0.620 175.458 176.117 -0.065 0.000 0.999 19 I CA -0.580 60.676 61.300 -0.074 0.000 1.124 19 I CB 1.952 39.918 38.000 -0.056 0.000 1.289 19 I HN 0.469 nan 8.210 nan 0.000 0.441 20 I N 6.825 127.331 120.570 -0.107 0.000 2.339 20 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 20 I C -0.431 175.609 176.117 -0.127 0.000 0.994 20 I CA -0.792 60.449 61.300 -0.098 0.000 1.191 20 I CB 1.700 39.640 38.000 -0.101 0.000 1.343 20 I HN 0.160 nan 8.210 nan 0.000 0.458 21 V N 5.900 125.744 119.914 -0.117 0.000 2.370 21 V HA 0.850 4.970 4.120 -0.000 0.000 0.279 21 V C 0.529 176.523 176.094 -0.167 0.000 1.029 21 V CA -0.229 61.991 62.300 -0.133 0.000 0.870 21 V CB 0.497 32.247 31.823 -0.121 0.000 0.984 21 V HN 1.086 nan 8.190 nan 0.000 0.451 22 G N 3.780 112.477 108.800 -0.172 0.000 2.440 22 G HA2 0.176 4.136 3.960 -0.000 0.000 0.684 22 G HA3 0.176 4.136 3.960 -0.000 0.000 0.684 22 G C -1.102 173.661 174.900 -0.228 0.000 1.309 22 G CA -0.384 44.606 45.100 -0.184 0.000 0.931 22 G HN 1.009 nan 8.290 nan 0.000 0.612 23 L N 1.325 122.401 121.223 -0.244 0.000 3.313 23 L HA 0.629 4.968 4.340 -0.000 0.000 0.339 23 L C 1.009 177.659 176.870 -0.367 0.000 1.309 23 L CA 0.955 55.557 54.840 -0.396 0.000 0.867 23 L CB 0.341 42.233 42.059 -0.279 0.000 1.316 23 L HN 1.434 nan 8.230 nan 0.000 0.604 24 G N -0.615 108.047 108.800 -0.230 0.000 2.613 24 G HA2 0.474 4.434 3.960 -0.000 0.000 0.303 24 G HA3 0.474 4.434 3.960 -0.000 0.000 0.303 24 G C -1.952 172.967 174.900 0.033 0.000 1.312 24 G CA -1.055 44.020 45.100 -0.042 0.000 1.036 24 G HN 0.101 nan 8.290 nan 0.000 0.513 25 P HA -0.173 nan 4.420 nan 0.000 0.216 25 P C 2.090 179.413 177.300 0.038 0.000 1.154 25 P CA 2.393 65.618 63.100 0.209 0.000 0.865 25 P CB 0.150 31.968 31.700 0.196 0.000 0.789 26 A N -0.258 122.560 122.820 -0.004 0.000 1.902 26 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 26 A C 2.328 179.868 177.584 -0.074 0.000 1.181 26 A CA 2.222 54.236 52.037 -0.039 0.000 0.623 26 A CB -1.612 17.363 19.000 -0.043 0.000 0.818 26 A HN 0.207 nan 8.150 nan 0.000 0.443 27 A N -1.213 121.531 122.820 -0.126 0.000 1.858 27 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 27 A C 2.091 179.565 177.584 -0.183 0.000 1.190 27 A CA 1.643 53.564 52.037 -0.194 0.000 0.617 27 A CB -0.893 17.922 19.000 -0.309 0.000 0.827 27 A HN 0.556 nan 8.150 nan 0.000 0.443 28 Y N 0.278 120.525 120.300 -0.088 0.000 2.181 28 Y HA -0.094 4.455 4.550 -0.000 0.000 0.288 28 Y C 2.815 178.611 175.900 -0.174 0.000 1.146 28 Y CA 0.807 58.831 58.100 -0.126 0.000 1.164 28 Y CB -1.159 37.196 38.460 -0.175 0.000 0.982 28 Y HN 0.312 nan 8.280 nan 0.000 0.515 29 G N -0.469 108.310 108.800 -0.036 0.000 2.446 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 29 G C 1.937 176.820 174.900 -0.029 0.000 1.168 29 G CA 1.252 46.308 45.100 -0.072 0.000 0.771 29 G HN 0.488 nan 8.290 nan 0.000 0.551 30 A N 1.005 123.802 122.820 -0.037 0.000 1.930 30 A HA 0.341 4.660 4.320 -0.000 0.000 0.217 30 A C 2.819 180.411 177.584 0.013 0.000 1.175 30 A CA 2.125 54.155 52.037 -0.011 0.000 0.627 30 A CB -0.751 18.233 19.000 -0.027 0.000 0.815 30 A HN 0.790 nan 8.150 nan 0.000 0.443 31 A N -0.216 122.594 122.820 -0.017 0.000 1.877 31 A HA -0.072 4.247 4.320 -0.000 0.000 0.216 31 A C 2.140 179.688 177.584 -0.059 0.000 1.186 31 A CA 1.795 53.821 52.037 -0.020 0.000 0.620 31 A CB -0.730 18.267 19.000 -0.006 0.000 0.822 31 A HN 0.743 nan 8.150 nan 0.000 0.443 32 L N -1.626 119.543 121.223 -0.091 0.000 2.012 32 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 32 L C 2.303 178.956 176.870 -0.362 0.000 1.073 32 L CA 2.107 56.784 54.840 -0.272 0.000 0.748 32 L CB -0.886 40.989 42.059 -0.308 0.000 0.891 32 L HN 0.451 nan 8.230 nan 0.000 0.431 33 Y N -0.530 119.585 120.300 -0.308 0.000 2.242 33 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 33 Y C 2.796 178.529 175.900 -0.279 0.000 1.137 33 Y CA 1.507 59.388 58.100 -0.366 0.000 1.181 33 Y CB -0.715 37.620 38.460 -0.208 0.000 0.989 33 Y HN 0.208 nan 8.280 nan 0.000 0.527 34 S N -0.283 115.455 115.700 0.062 0.000 2.368 34 S HA -0.231 4.238 4.470 -0.000 0.000 0.225 34 S C 2.320 176.935 174.600 0.026 0.000 1.030 34 S CA 1.105 59.384 58.200 0.132 0.000 0.999 34 S CB -0.634 62.631 63.200 0.108 0.000 0.844 34 S HN 0.513 nan 8.310 nan 0.000 0.459 35 A N 1.639 124.400 122.820 -0.099 0.000 1.930 35 A HA -0.036 4.283 4.320 -0.000 0.000 0.217 35 A C 2.096 179.548 177.584 -0.221 0.000 1.175 35 A CA 1.066 53.042 52.037 -0.102 0.000 0.627 35 A CB -0.389 18.555 19.000 -0.094 0.000 0.815 35 A HN 0.398 nan 8.150 nan 0.000 0.443 36 R N -1.991 118.195 120.500 -0.524 0.000 2.189 36 R HA -0.069 4.270 4.340 -0.000 0.000 0.223 36 R C 0.938 176.986 176.300 -0.420 0.000 1.092 36 R CA 1.043 56.800 56.100 -0.571 0.000 0.989 36 R CB -0.245 29.540 30.300 -0.859 0.000 0.876 36 R HN 0.626 nan 8.270 nan 0.000 0.457 37 Y N -0.177 119.965 120.300 -0.264 0.000 2.490 37 Y HA 0.182 4.732 4.550 -0.000 0.000 0.281 37 Y C 0.768 176.599 175.900 -0.115 0.000 1.174 37 Y CA 0.017 57.914 58.100 -0.339 0.000 1.295 37 Y CB -0.027 38.118 38.460 -0.524 0.000 1.062 37 Y HN -0.034 nan 8.280 nan 0.000 0.522 38 M N -0.169 119.482 119.600 0.084 0.000 2.751 38 M HA -0.271 4.209 4.480 -0.000 0.000 0.199 38 M C -1.028 175.374 176.300 0.169 0.000 0.550 38 M CA 0.536 55.910 55.300 0.123 0.000 0.640 38 M CB -1.671 31.000 32.600 0.119 0.000 2.351 38 M HN 0.022 nan 8.290 nan 0.000 0.613 39 L N 0.414 121.754 121.223 0.195 0.000 2.371 39 L HA 0.281 4.621 4.340 -0.000 0.000 0.272 39 L C 0.948 177.929 176.870 0.186 0.000 1.124 39 L CA -0.253 54.714 54.840 0.211 0.000 0.816 39 L CB 0.983 43.188 42.059 0.243 0.000 1.129 39 L HN 0.098 nan 8.230 nan 0.000 0.448 40 K N 2.227 122.742 120.400 0.192 0.000 2.382 40 K HA 0.145 4.465 4.320 -0.000 0.000 0.286 40 K C -0.809 175.994 176.600 0.339 0.000 1.062 40 K CA 0.009 56.434 56.287 0.228 0.000 1.000 40 K CB 0.289 32.885 32.500 0.161 0.000 0.954 40 K HN 0.576 nan 8.250 nan 0.000 0.470 41 T N 4.604 119.329 114.554 0.285 0.000 2.856 41 T HA 0.448 4.798 4.350 -0.000 0.000 0.283 41 T C -1.214 173.468 174.700 -0.029 0.000 1.008 41 T CA -0.774 61.422 62.100 0.160 0.000 0.997 41 T CB 1.321 70.239 68.868 0.084 0.000 0.992 41 T HN 0.465 nan 8.240 nan 0.000 0.454 42 L N 3.214 124.251 121.223 -0.309 0.000 2.409 42 L HA 0.706 5.046 4.340 -0.000 0.000 0.272 42 L C -1.341 175.306 176.870 -0.372 0.000 0.980 42 L CA -0.629 53.865 54.840 -0.576 0.000 0.826 42 L CB 1.745 42.950 42.059 -1.424 0.000 1.268 42 L HN 0.476 nan 8.230 nan 0.000 0.407 43 V N 6.576 126.323 119.914 -0.279 0.000 2.394 43 V HA 0.509 4.629 4.120 -0.000 0.000 0.282 43 V C -0.023 175.931 176.094 -0.234 0.000 1.031 43 V CA -0.260 61.908 62.300 -0.221 0.000 0.881 43 V CB 1.439 33.159 31.823 -0.171 0.000 0.982 43 V HN 0.609 nan 8.190 nan 0.000 0.451 44 I N 4.340 124.784 120.570 -0.210 0.000 2.411 44 I HA 0.764 4.934 4.170 -0.000 0.000 0.284 44 I C 0.448 176.486 176.117 -0.132 0.000 1.012 44 I CA -0.041 61.158 61.300 -0.169 0.000 1.119 44 I CB 1.818 39.728 38.000 -0.150 0.000 1.261 44 I HN 0.764 nan 8.210 nan 0.000 0.448 45 G N 2.565 111.295 108.800 -0.117 0.000 2.704 45 G HA2 0.319 4.279 3.960 -0.000 0.000 0.293 45 G HA3 0.319 4.279 3.960 -0.000 0.000 0.293 45 G C -0.458 174.396 174.900 -0.077 0.000 1.421 45 G CA -0.186 44.846 45.100 -0.112 0.000 0.870 45 G HN 0.346 nan 8.290 nan 0.000 0.492 46 E N -0.384 119.775 120.200 -0.067 0.000 2.030 46 E HA 0.110 4.460 4.350 -0.000 0.000 0.189 46 E C 1.008 177.587 176.600 -0.035 0.000 0.974 46 E CA 1.461 57.836 56.400 -0.042 0.000 0.807 46 E CB -0.231 29.447 29.700 -0.037 0.000 0.771 46 E HN 0.561 nan 8.360 nan 0.000 0.451 47 T N 3.259 117.789 114.554 -0.040 0.000 2.801 47 T HA 0.467 4.817 4.350 -0.000 0.000 0.306 47 T C -2.629 172.065 174.700 -0.010 0.000 1.020 47 T CA -1.337 60.750 62.100 -0.021 0.000 0.948 47 T CB 1.392 70.248 68.868 -0.020 0.000 0.962 47 T HN 0.169 nan 8.240 nan 0.000 0.465 48 P HA 0.231 nan 4.420 nan 0.000 0.263 48 P C 1.135 178.512 177.300 0.129 0.000 1.195 48 P CA 0.922 64.074 63.100 0.087 0.000 0.762 48 P CB 0.395 32.160 31.700 0.108 0.000 0.799 49 G N 2.502 111.446 108.800 0.241 0.000 2.217 49 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.246 49 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.246 49 G C 0.807 175.780 174.900 0.122 0.000 0.990 49 G CA 0.283 45.528 45.100 0.242 0.000 0.627 49 G HN 0.947 nan 8.290 nan 0.000 0.522 50 G N 0.187 109.017 108.800 0.050 0.000 2.634 50 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.309 50 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.309 50 G C 0.914 175.820 174.900 0.010 0.000 1.265 50 G CA 1.479 46.584 45.100 0.008 0.000 0.998 50 G HN 1.277 nan 8.290 nan 0.000 0.551 51 Q N -0.001 119.803 119.800 0.007 0.000 2.368 51 Q HA 0.110 4.449 4.340 -0.000 0.000 0.210 51 Q C 2.763 178.770 176.000 0.011 0.000 0.982 51 Q CA 1.091 56.897 55.803 0.004 0.000 0.884 51 Q CB -0.169 28.574 28.738 0.008 0.000 0.933 51 Q HN 0.567 nan 8.270 nan 0.000 0.460 52 L N 0.555 121.790 121.223 0.020 0.000 2.349 52 L HA -0.166 4.173 4.340 -0.000 0.000 0.220 52 L C 2.465 179.328 176.870 -0.011 0.000 1.130 52 L CA 1.340 56.179 54.840 -0.002 0.000 0.791 52 L CB -0.855 41.191 42.059 -0.023 0.000 0.918 52 L HN 0.434 nan 8.230 nan 0.000 0.444 53 T N -3.660 110.893 114.554 -0.002 0.000 2.915 53 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 53 T C 1.308 176.005 174.700 -0.004 0.000 1.071 53 T CA 0.942 63.038 62.100 -0.006 0.000 1.132 53 T CB -0.143 68.723 68.868 -0.004 0.000 0.878 53 T HN 0.447 nan 8.240 nan 0.000 0.479 54 E N 0.902 121.103 120.200 0.002 0.000 2.465 54 E HA 0.508 4.858 4.350 -0.000 0.000 0.195 54 E C 0.506 177.129 176.600 0.039 0.000 1.028 54 E CA -0.363 56.047 56.400 0.017 0.000 0.899 54 E CB 0.544 30.248 29.700 0.007 0.000 1.032 54 E HN 0.656 nan 8.360 nan 0.000 0.468 55 A N 0.281 123.115 122.820 0.022 0.000 2.269 55 A HA 0.676 4.996 4.320 -0.000 0.000 0.319 55 A C 0.887 178.479 177.584 0.013 0.000 1.110 55 A CA -0.044 52.010 52.037 0.027 0.000 0.847 55 A CB 1.140 20.148 19.000 0.014 0.000 1.161 55 A HN 0.184 nan 8.150 nan 0.000 0.497 56 G N -0.472 108.339 108.800 0.018 0.000 2.598 56 G HA2 0.395 4.354 3.960 -0.000 0.000 0.225 56 G HA3 0.395 4.354 3.960 -0.000 0.000 0.225 56 G C 0.082 174.978 174.900 -0.007 0.000 1.631 56 G CA 0.080 45.184 45.100 0.007 0.000 0.821 56 G HN 0.513 nan 8.290 nan 0.000 0.610 57 I N 1.621 122.192 120.570 0.001 0.000 2.404 57 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 57 I C -0.772 175.346 176.117 0.002 0.000 0.992 57 I CA -0.887 60.407 61.300 -0.008 0.000 1.149 57 I CB 1.528 39.523 38.000 -0.008 0.000 1.315 57 I HN -0.138 nan 8.210 nan 0.000 0.446 58 V N 5.498 125.407 119.914 -0.009 0.000 2.357 58 V HA 0.309 4.429 4.120 -0.000 0.000 0.284 58 V C 0.082 176.196 176.094 0.032 0.000 1.018 58 V CA -0.193 62.112 62.300 0.010 0.000 0.841 58 V CB 1.727 33.539 31.823 -0.018 0.000 0.991 58 V HN 0.734 nan 8.190 nan 0.000 0.437 59 D N 1.973 122.402 120.400 0.049 0.000 2.563 59 D HA 0.120 4.760 4.640 -0.000 0.000 0.237 59 D C 0.744 177.088 176.300 0.074 0.000 1.282 59 D CA -0.013 54.021 54.000 0.056 0.000 0.816 59 D CB 0.503 41.324 40.800 0.035 0.000 1.066 59 D HN 0.732 nan 8.370 nan 0.000 0.501 60 D N -1.567 118.891 120.400 0.097 0.000 2.431 60 D HA 0.034 4.674 4.640 -0.000 0.000 0.213 60 D C -0.159 176.225 176.300 0.140 0.000 1.130 60 D CA -0.381 53.677 54.000 0.097 0.000 0.834 60 D CB -0.492 40.355 40.800 0.078 0.000 0.985 60 D HN 0.128 nan 8.370 nan 0.000 0.504 61 Y N 1.469 121.792 120.300 0.039 0.000 2.491 61 Y HA 0.345 4.895 4.550 -0.000 0.000 0.334 61 Y C -0.265 175.670 175.900 0.058 0.000 0.969 61 Y CA -1.706 56.431 58.100 0.062 0.000 1.241 61 Y CB 0.569 39.090 38.460 0.100 0.000 1.105 61 Y HN -0.081 nan 8.280 nan 0.000 0.503 62 L N 6.748 127.869 121.223 -0.170 0.000 2.640 62 L HA 0.204 4.544 4.340 -0.000 0.000 0.280 62 L C 1.093 177.923 176.870 -0.067 0.000 1.229 62 L CA 2.077 56.850 54.840 -0.112 0.000 0.919 62 L CB 0.053 42.027 42.059 -0.142 0.000 1.168 62 L HN 0.984 nan 8.230 nan 0.000 0.496 63 G N 3.693 112.508 108.800 0.025 0.000 2.254 63 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.225 63 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.225 63 G C 0.207 175.178 174.900 0.118 0.000 1.003 63 G CA 0.097 45.235 45.100 0.064 0.000 0.622 63 G HN 0.553 nan 8.290 nan 0.000 0.507 64 L N 2.315 123.648 121.223 0.183 0.000 2.426 64 L HA 0.482 4.822 4.340 -0.000 0.000 0.255 64 L C 0.429 177.360 176.870 0.101 0.000 1.080 64 L CA -0.694 54.241 54.840 0.158 0.000 0.960 64 L CB 0.748 42.941 42.059 0.224 0.000 1.326 64 L HN 0.150 nan 8.230 nan 0.000 0.441 65 I N 2.516 123.123 120.570 0.062 0.000 2.598 65 I HA -0.045 4.125 4.170 -0.000 0.000 0.284 65 I C 0.802 176.934 176.117 0.024 0.000 1.140 65 I CA -0.027 61.298 61.300 0.042 0.000 1.420 65 I CB 0.121 38.138 38.000 0.029 0.000 1.387 65 I HN 0.609 nan 8.210 nan 0.000 0.553 66 E N 4.219 124.433 120.200 0.023 0.000 2.149 66 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 66 E C -0.326 176.271 176.600 -0.006 0.000 1.384 66 E CA 0.253 56.658 56.400 0.007 0.000 0.698 66 E CB -0.658 29.043 29.700 0.002 0.000 1.086 66 E HN 0.473 nan 8.360 nan 0.000 0.338 67 I N 0.964 121.527 120.570 -0.012 0.000 2.440 67 I HA 0.049 4.219 4.170 -0.000 0.000 0.294 67 I C 0.720 176.803 176.117 -0.058 0.000 0.995 67 I CA -0.705 60.571 61.300 -0.040 0.000 1.306 67 I CB 0.728 38.693 38.000 -0.059 0.000 1.407 67 I HN 0.068 nan 8.210 nan 0.000 0.501 68 Q N 5.038 124.799 119.800 -0.065 0.000 2.332 68 Q HA 0.119 4.458 4.340 -0.000 0.000 0.263 68 Q C 0.881 176.820 176.000 -0.102 0.000 0.979 68 Q CA 0.283 56.046 55.803 -0.066 0.000 0.885 68 Q CB 1.524 30.227 28.738 -0.058 0.000 1.218 68 Q HN 0.881 nan 8.270 nan 0.000 0.405 69 A N 2.789 125.555 122.820 -0.091 0.000 1.940 69 A HA -0.240 4.079 4.320 -0.000 0.000 0.219 69 A C 2.116 179.614 177.584 -0.145 0.000 1.176 69 A CA 2.192 54.155 52.037 -0.122 0.000 0.631 69 A CB -0.448 18.508 19.000 -0.074 0.000 0.814 69 A HN 0.824 nan 8.150 nan 0.000 0.446 70 S N 0.093 115.731 115.700 -0.103 0.000 2.382 70 S HA -0.182 4.287 4.470 -0.000 0.000 0.228 70 S C 1.415 175.939 174.600 -0.127 0.000 1.027 70 S CA 1.425 59.568 58.200 -0.095 0.000 0.991 70 S CB -0.483 62.680 63.200 -0.062 0.000 0.823 70 S HN 0.520 nan 8.310 nan 0.000 0.469 71 D N 1.166 121.485 120.400 -0.134 0.000 2.183 71 D HA 0.029 4.669 4.640 -0.000 0.000 0.203 71 D C 1.837 177.993 176.300 -0.240 0.000 0.969 71 D CA 0.946 54.858 54.000 -0.146 0.000 0.842 71 D CB -0.373 40.361 40.800 -0.110 0.000 0.957 71 D HN 0.459 nan 8.370 nan 0.000 0.484 72 M N 0.206 119.606 119.600 -0.334 0.000 2.117 72 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 72 M C 1.909 177.723 176.300 -0.811 0.000 1.065 72 M CA 1.341 56.258 55.300 -0.637 0.000 1.114 72 M CB 0.014 32.195 32.600 -0.698 0.000 1.361 72 M HN -0.078 nan 8.290 nan 0.000 0.408 73 I N 0.136 120.409 120.570 -0.496 0.000 2.226 73 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 73 I C 2.332 178.287 176.117 -0.268 0.000 1.100 73 I CA 1.350 62.442 61.300 -0.347 0.000 1.374 73 I CB -0.596 37.324 38.000 -0.132 0.000 1.057 73 I HN 0.310 nan 8.210 nan 0.000 0.413 74 K N 0.333 120.614 120.400 -0.198 0.000 2.032 74 K HA -0.193 4.126 4.320 -0.000 0.000 0.209 74 K C 2.132 178.662 176.600 -0.117 0.000 1.048 74 K CA 1.508 57.721 56.287 -0.123 0.000 0.927 74 K CB -0.449 31.994 32.500 -0.096 0.000 0.712 74 K HN 0.176 nan 8.250 nan 0.000 0.441 75 V N 0.868 120.692 119.914 -0.150 0.000 2.667 75 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 75 V C 1.753 177.887 176.094 0.066 0.000 1.065 75 V CA 1.269 63.535 62.300 -0.057 0.000 1.083 75 V CB -0.398 31.393 31.823 -0.053 0.000 0.692 75 V HN 0.165 nan 8.190 nan 0.000 0.468 76 F N 0.513 120.290 119.950 -0.287 0.000 2.163 76 F HA -0.047 4.480 4.527 -0.001 0.000 0.297 76 F C 2.457 177.947 175.800 -0.517 0.000 1.094 76 F CA 1.372 59.093 58.000 -0.465 0.000 1.290 76 F CB -1.276 37.173 39.000 -0.920 0.000 1.017 76 F HN 0.284 nan 8.300 nan 0.000 0.483 77 N N 0.830 119.347 118.700 -0.304 0.000 2.142 77 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 77 N C 1.986 177.534 175.510 0.064 0.000 1.023 77 N CA 0.907 53.916 53.050 -0.068 0.000 0.852 77 N CB -0.140 38.367 38.487 0.033 0.000 0.998 77 N HN 0.274 nan 8.380 nan 0.000 0.424 78 K N -0.314 120.111 120.400 0.042 0.000 2.147 78 K HA -0.163 4.156 4.320 -0.000 0.000 0.205 78 K C 1.969 178.644 176.600 0.125 0.000 1.049 78 K CA 1.101 57.423 56.287 0.059 0.000 0.936 78 K CB -0.183 32.326 32.500 0.014 0.000 0.722 78 K HN 0.358 nan 8.250 nan 0.000 0.446 79 H N 0.427 119.527 119.070 0.050 0.000 2.326 79 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 79 H C 2.170 177.595 175.328 0.162 0.000 1.081 79 H CA 1.687 57.791 56.048 0.094 0.000 1.334 79 H CB 0.033 29.845 29.762 0.082 0.000 1.385 79 H HN 0.356 nan 8.280 nan 0.000 0.504 80 I N -1.123 119.614 120.570 0.277 0.000 2.546 80 I HA -0.074 4.096 4.170 -0.000 0.000 0.255 80 I C 1.377 177.639 176.117 0.241 0.000 1.163 80 I CA 1.035 62.479 61.300 0.241 0.000 1.457 80 I CB -0.052 38.069 38.000 0.201 0.000 1.092 80 I HN 0.087 nan 8.210 nan 0.000 0.434 81 E N 1.801 122.111 120.200 0.183 0.000 2.347 81 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 81 E C 1.874 178.524 176.600 0.083 0.000 1.008 81 E CA 0.651 57.124 56.400 0.122 0.000 0.852 81 E CB -0.160 29.593 29.700 0.088 0.000 0.783 81 E HN 0.614 nan 8.360 nan 0.000 0.505 82 K N -0.222 120.234 120.400 0.093 0.000 2.217 82 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 82 K C 0.919 177.394 176.600 -0.208 0.000 1.051 82 K CA 0.761 57.015 56.287 -0.054 0.000 0.952 82 K CB 0.058 32.519 32.500 -0.065 0.000 0.736 82 K HN 0.096 nan 8.250 nan 0.000 0.453 83 Y N 1.119 121.450 120.300 0.051 0.000 2.461 83 Y HA 0.119 4.669 4.550 -0.000 0.000 0.277 83 Y C -0.338 175.582 175.900 0.035 0.000 1.182 83 Y CA 0.156 58.275 58.100 0.030 0.000 1.276 83 Y CB 0.372 38.838 38.460 0.010 0.000 1.087 83 Y HN 0.120 nan 8.280 nan 0.000 0.519 84 E N -0.601 119.666 120.200 0.111 0.000 2.389 84 E HA -0.183 4.167 4.350 -0.000 0.000 0.243 84 E C -0.796 175.869 176.600 0.108 0.000 1.154 84 E CA 0.075 56.529 56.400 0.089 0.000 0.723 84 E CB -1.606 28.130 29.700 0.061 0.000 1.261 84 E HN 0.040 nan 8.360 nan 0.000 0.390 85 V N 1.790 121.776 119.914 0.120 0.000 2.508 85 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 85 V C -1.223 174.902 176.094 0.051 0.000 1.041 85 V CA -1.003 61.350 62.300 0.089 0.000 1.016 85 V CB 0.604 32.475 31.823 0.079 0.000 0.984 85 V HN 0.104 nan 8.190 nan 0.000 0.478 86 P HA 0.227 nan 4.420 nan 0.000 0.276 86 P C -0.911 176.342 177.300 -0.079 0.000 1.235 86 P CA -0.087 63.006 63.100 -0.012 0.000 0.772 86 P CB 1.359 33.061 31.700 0.003 0.000 0.871 87 V N 5.330 125.210 119.914 -0.057 0.000 2.407 87 V HA 0.288 4.408 4.120 -0.000 0.000 0.291 87 V C 0.389 176.434 176.094 -0.082 0.000 1.018 87 V CA -0.600 61.655 62.300 -0.076 0.000 0.842 87 V CB 1.449 33.262 31.823 -0.017 0.000 0.996 87 V HN 0.417 nan 8.190 nan 0.000 0.426 88 L N 5.870 127.015 121.223 -0.130 0.000 2.282 88 L HA 0.524 4.863 4.340 -0.000 0.000 0.288 88 L C -0.390 176.440 176.870 -0.068 0.000 1.033 88 L CA -0.506 54.274 54.840 -0.099 0.000 0.807 88 L CB 1.567 43.533 42.059 -0.155 0.000 1.209 88 L HN 0.463 nan 8.230 nan 0.000 0.423 89 L N 4.180 125.384 121.223 -0.031 0.000 2.302 89 L HA 0.376 4.715 4.340 -0.000 0.000 0.285 89 L C -0.610 176.255 176.870 -0.008 0.000 1.090 89 L CA 0.160 54.986 54.840 -0.022 0.000 0.866 89 L CB 0.369 42.424 42.059 -0.007 0.000 1.244 89 L HN 0.622 nan 8.230 nan 0.000 0.435 90 D N 2.145 122.537 120.400 -0.013 0.000 2.792 90 D HA 0.457 5.096 4.640 -0.000 0.000 0.335 90 D C -1.159 175.142 176.300 0.001 0.000 1.353 90 D CA -0.443 53.562 54.000 0.007 0.000 0.839 90 D CB 1.529 42.351 40.800 0.036 0.000 1.396 90 D HN 0.092 nan 8.370 nan 0.000 0.479 91 I N 1.181 121.762 120.570 0.020 0.000 2.377 91 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 91 I C -0.098 176.051 176.117 0.053 0.000 0.987 91 I CA -1.091 60.222 61.300 0.021 0.000 1.185 91 I CB 1.894 39.909 38.000 0.025 0.000 1.341 91 I HN 0.110 nan 8.210 nan 0.000 0.455 92 V N 6.870 126.821 119.914 0.062 0.000 2.488 92 V HA 0.086 4.206 4.120 -0.000 0.000 0.277 92 V C 1.007 177.202 176.094 0.168 0.000 1.046 92 V CA -0.040 62.330 62.300 0.117 0.000 0.986 92 V CB 1.114 33.015 31.823 0.130 0.000 0.989 92 V HN 0.739 nan 8.190 nan 0.000 0.475 93 E N 3.121 123.399 120.200 0.129 0.000 2.216 93 E HA 0.133 4.482 4.350 -0.000 0.000 0.192 93 E C 0.456 177.089 176.600 0.055 0.000 0.973 93 E CA 0.384 56.843 56.400 0.098 0.000 0.851 93 E CB 0.525 30.258 29.700 0.056 0.000 0.804 93 E HN 0.552 nan 8.360 nan 0.000 0.477 94 K N -0.338 120.090 120.400 0.046 0.000 2.597 94 K HA 0.422 4.741 4.320 -0.000 0.000 0.282 94 K C -1.923 174.678 176.600 0.001 0.000 0.975 94 K CA -0.326 55.934 56.287 -0.045 0.000 0.867 94 K CB 1.294 33.768 32.500 -0.043 0.000 1.465 94 K HN -0.145 nan 8.250 nan 0.000 0.417 95 I N 2.301 122.841 120.570 -0.050 0.000 2.466 95 I HA 0.288 4.458 4.170 -0.000 0.000 0.279 95 I C -0.660 175.487 176.117 0.051 0.000 1.033 95 I CA -0.616 60.694 61.300 0.017 0.000 1.123 95 I CB 1.814 39.798 38.000 -0.026 0.000 1.237 95 I HN 0.531 nan 8.210 nan 0.000 0.460 96 E N 5.454 125.720 120.200 0.110 0.000 2.227 96 E HA 0.207 4.557 4.350 -0.000 0.000 0.282 96 E C -0.516 176.203 176.600 0.199 0.000 1.015 96 E CA -0.539 55.929 56.400 0.112 0.000 0.823 96 E CB 1.140 30.881 29.700 0.068 0.000 1.081 96 E HN 0.450 nan 8.360 nan 0.000 0.396 97 N N 3.458 122.245 118.700 0.146 0.000 2.483 97 N HA 0.291 5.031 4.740 -0.000 0.000 0.269 97 N C -0.642 174.846 175.510 -0.036 0.000 1.209 97 N CA 0.092 53.186 53.050 0.073 0.000 0.969 97 N CB 1.114 39.640 38.487 0.065 0.000 1.173 97 N HN 0.609 nan 8.380 nan 0.000 0.475 101 E N -0.602 119.463 120.200 -0.225 0.000 2.407 101 E HA 0.420 4.770 4.350 -0.000 0.000 0.279 101 E C -1.451 174.994 176.600 -0.258 0.000 1.012 101 E CA -0.829 55.457 56.400 -0.189 0.000 0.800 101 E CB 1.079 30.763 29.700 -0.026 0.000 1.276 101 E HN -0.042 nan 8.360 nan 0.000 0.452 102 F N 0.772 120.775 119.950 0.089 0.000 2.399 102 F HA 0.466 4.992 4.527 -0.000 0.000 0.334 102 F C -0.092 175.762 175.800 0.089 0.000 1.097 102 F CA -0.686 57.361 58.000 0.077 0.000 1.076 102 F CB 1.962 41.010 39.000 0.080 0.000 1.162 102 F HN 0.227 nan 8.300 nan 0.000 0.495 103 V N 4.000 124.079 119.914 0.275 0.000 2.409 103 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 103 V C -0.643 175.558 176.094 0.178 0.000 1.020 103 V CA -0.792 61.620 62.300 0.186 0.000 0.848 103 V CB 1.642 33.528 31.823 0.106 0.000 0.990 103 V HN 0.482 nan 8.190 nan 0.000 0.430 104 V N 5.527 125.555 119.914 0.189 0.000 2.378 104 V HA 0.434 4.554 4.120 -0.000 0.000 0.288 104 V C -0.092 176.101 176.094 0.164 0.000 1.016 104 V CA -0.939 61.465 62.300 0.172 0.000 0.840 104 V CB 1.593 33.530 31.823 0.190 0.000 0.994 104 V HN 0.836 nan 8.190 nan 0.000 0.431 105 K N 2.967 123.433 120.400 0.110 0.000 2.183 105 K HA 0.611 4.931 4.320 -0.000 0.000 0.274 105 K C 0.407 177.071 176.600 0.107 0.000 1.009 105 K CA -0.345 55.990 56.287 0.081 0.000 0.888 105 K CB 1.520 34.045 32.500 0.041 0.000 1.078 105 K HN 0.843 nan 8.250 nan 0.000 0.459 106 T N -1.376 113.247 114.554 0.115 0.000 2.937 106 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 106 T C 0.972 175.718 174.700 0.076 0.000 1.012 106 T CA -0.847 61.324 62.100 0.119 0.000 0.997 106 T CB 1.255 70.229 68.868 0.177 0.000 1.136 106 T HN 0.442 nan 8.240 nan 0.000 0.551 107 K N -0.324 120.116 120.400 0.066 0.000 2.365 107 K HA 0.122 4.441 4.320 -0.000 0.000 0.199 107 K C 1.643 178.268 176.600 0.041 0.000 1.045 107 K CA 1.160 57.475 56.287 0.047 0.000 0.962 107 K CB 0.032 32.556 32.500 0.039 0.000 0.759 107 K HN 0.717 nan 8.250 nan 0.000 0.469 108 R N -2.069 118.463 120.500 0.054 0.000 5.102 108 R HA 0.195 4.535 4.340 -0.000 0.000 0.103 108 R C 1.383 177.719 176.300 0.059 0.000 0.765 108 R CA -0.188 55.941 56.100 0.047 0.000 0.959 108 R CB -0.296 30.031 30.300 0.046 0.000 1.436 108 R HN -0.211 nan 8.270 nan 0.000 0.396 109 K N 1.312 121.773 120.400 0.102 0.000 2.448 109 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 109 K C 0.870 177.520 176.600 0.083 0.000 1.045 109 K CA 1.479 57.859 56.287 0.156 0.000 0.933 109 K CB -0.569 32.097 32.500 0.278 0.000 0.755 109 K HN 0.582 nan 8.250 nan 0.000 0.481 110 G N -0.306 108.497 108.800 0.006 0.000 2.445 110 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.212 110 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.212 110 G C -1.286 173.460 174.900 -0.257 0.000 1.217 110 G CA -0.468 44.539 45.100 -0.154 0.000 1.002 110 G HN 0.161 nan 8.290 nan 0.000 0.574 111 E N -0.730 119.188 120.200 -0.471 0.000 2.227 111 E HA 0.716 5.066 4.350 -0.000 0.000 0.268 111 E C -1.232 174.928 176.600 -0.734 0.000 0.907 111 E CA -0.520 55.656 56.400 -0.374 0.000 0.786 111 E CB 1.801 31.408 29.700 -0.156 0.000 1.191 111 E HN 0.355 nan 8.360 nan 0.000 0.411 112 F N 0.493 120.511 119.950 0.114 0.000 2.599 112 F HA 0.458 4.985 4.527 -0.000 0.000 0.311 112 F C -0.021 175.892 175.800 0.189 0.000 1.076 112 F CA -0.991 57.116 58.000 0.178 0.000 0.937 112 F CB 1.655 40.766 39.000 0.186 0.000 1.282 112 F HN 0.071 nan 8.300 nan 0.000 0.460 113 K N 1.204 121.851 120.400 0.411 0.000 2.156 113 K HA 0.956 5.276 4.320 -0.000 0.000 0.250 113 K C -1.147 175.681 176.600 0.380 0.000 0.955 113 K CA -1.069 55.404 56.287 0.310 0.000 0.855 113 K CB 2.278 34.897 32.500 0.199 0.000 1.101 113 K HN 0.728 nan 8.250 nan 0.000 0.434 114 A N 0.929 123.957 122.820 0.346 0.000 2.604 114 A HA 0.268 4.588 4.320 -0.000 0.000 0.295 114 A C -0.760 177.061 177.584 0.394 0.000 1.067 114 A CA -0.684 51.574 52.037 0.368 0.000 0.683 114 A CB 1.163 20.369 19.000 0.343 0.000 1.281 114 A HN 0.758 nan 8.150 nan 0.000 0.407 115 D N 0.515 121.130 120.400 0.358 0.000 2.333 115 D HA 0.106 4.745 4.640 -0.000 0.000 0.208 115 D C 0.596 177.253 176.300 0.595 0.000 0.984 115 D CA 1.763 55.989 54.000 0.377 0.000 0.873 115 D CB 0.371 41.333 40.800 0.269 0.000 0.935 115 D HN 0.702 nan 8.370 nan 0.000 0.521 116 S N -0.864 115.149 115.700 0.523 0.000 2.570 116 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 116 S C -0.892 173.795 174.600 0.145 0.000 1.149 116 S CA -0.856 57.586 58.200 0.404 0.000 0.837 116 S CB 2.663 66.138 63.200 0.459 0.000 1.124 116 S HN -0.178 nan 8.310 nan 0.000 0.465 117 V N 1.484 121.338 119.914 -0.100 0.000 2.789 117 V HA 0.587 4.706 4.120 -0.000 0.000 0.311 117 V C -1.000 175.085 176.094 -0.015 0.000 1.073 117 V CA -0.648 61.565 62.300 -0.144 0.000 0.921 117 V CB 1.723 33.304 31.823 -0.404 0.000 1.009 117 V HN 0.930 nan 8.190 nan 0.000 0.426 118 I N 4.860 125.439 120.570 0.015 0.000 2.418 118 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 118 I C -0.788 175.313 176.117 -0.028 0.000 1.008 118 I CA -0.438 60.891 61.300 0.048 0.000 1.104 118 I CB 1.754 39.790 38.000 0.061 0.000 1.264 118 I HN 0.341 nan 8.210 nan 0.000 0.438 119 L N 6.111 127.313 121.223 -0.035 0.000 2.260 119 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 119 L C 0.750 177.563 176.870 -0.095 0.000 1.057 119 L CA -0.218 54.569 54.840 -0.088 0.000 0.811 119 L CB 1.069 43.080 42.059 -0.080 0.000 1.184 119 L HN 0.787 nan 8.230 nan 0.000 0.429 120 G N 3.865 112.587 108.800 -0.129 0.000 4.956 120 G HA2 0.299 4.258 3.960 -0.000 0.000 0.290 120 G HA3 0.299 4.258 3.960 -0.000 0.000 0.290 120 G C 0.724 175.531 174.900 -0.154 0.000 1.352 120 G CA -0.246 44.783 45.100 -0.118 0.000 0.983 120 G HN 0.775 nan 8.290 nan 0.000 0.581 121 I N -1.690 118.762 120.570 -0.197 0.000 3.684 121 I HA 0.399 4.568 4.170 -0.000 0.000 0.304 121 I C 1.180 177.195 176.117 -0.170 0.000 1.278 121 I CA 0.268 61.425 61.300 -0.239 0.000 1.272 121 I CB -0.266 37.482 38.000 -0.420 0.000 1.029 121 I HN 0.352 nan 8.210 nan 0.000 0.458 122 G N 1.929 110.657 108.800 -0.119 0.000 2.692 122 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.248 122 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.248 122 G C -0.263 174.588 174.900 -0.080 0.000 1.340 122 G CA 0.420 45.471 45.100 -0.082 0.000 0.896 122 G HN 1.051 nan 8.290 nan 0.000 0.570 123 V N -3.845 116.038 119.914 -0.052 0.000 3.130 123 V HA 0.894 5.013 4.120 -0.000 0.000 0.310 123 V C -0.433 175.677 176.094 0.026 0.000 1.158 123 V CA -1.478 60.804 62.300 -0.030 0.000 1.029 123 V CB 2.144 33.965 31.823 -0.003 0.000 1.057 123 V HN 0.883 nan 8.190 nan 0.000 0.436 124 K N 2.592 123.019 120.400 0.046 0.000 2.201 124 K HA 0.415 4.735 4.320 -0.000 0.000 0.278 124 K C -0.090 176.594 176.600 0.140 0.000 1.027 124 K CA -0.387 55.931 56.287 0.050 0.000 0.909 124 K CB 1.696 34.201 32.500 0.008 0.000 1.062 124 K HN 0.943 nan 8.250 nan 0.000 0.465 125 R N 3.087 123.648 120.500 0.102 0.000 2.438 125 R HA 0.165 4.504 4.340 -0.000 0.000 0.287 125 R C -0.567 175.687 176.300 -0.076 0.000 1.077 125 R CA -0.284 55.856 56.100 0.065 0.000 1.034 125 R CB 0.664 30.925 30.300 -0.066 0.000 0.993 125 R HN 0.484 nan 8.270 nan 0.000 0.459 126 R N 3.326 123.746 120.500 -0.133 0.000 2.340 126 R HA 0.138 4.478 4.340 -0.000 0.000 0.300 126 R C -0.315 175.965 176.300 -0.032 0.000 1.069 126 R CA -0.197 55.856 56.100 -0.079 0.000 0.984 126 R CB 1.007 31.255 30.300 -0.086 0.000 1.003 126 R HN 0.618 nan 8.270 nan 0.000 0.459 127 K N 2.645 123.044 120.400 -0.002 0.000 2.156 127 K HA 0.222 4.541 4.320 -0.000 0.000 0.250 127 K C 0.392 177.029 176.600 0.062 0.000 0.955 127 K CA -0.969 55.359 56.287 0.068 0.000 0.855 127 K CB 1.159 33.677 32.500 0.031 0.000 1.101 127 K HN 0.148 nan 8.250 nan 0.000 0.434 128 L N 1.230 122.503 121.223 0.083 0.000 2.093 128 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 128 L C 1.113 178.003 176.870 0.034 0.000 1.085 128 L CA 2.014 56.882 54.840 0.047 0.000 0.755 128 L CB -1.687 40.395 42.059 0.039 0.000 0.904 128 L HN 1.199 nan 8.230 nan 0.000 0.435 129 G N 0.395 109.219 108.800 0.040 0.000 2.326 129 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.286 129 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.286 129 G C 0.056 174.970 174.900 0.023 0.000 1.096 129 G CA 0.403 45.519 45.100 0.027 0.000 1.003 129 G HN 0.532 nan 8.290 nan 0.000 0.503 130 V N -2.921 117.011 119.914 0.030 0.000 3.040 130 V HA 0.980 5.100 4.120 -0.000 0.000 0.312 130 V C -2.127 173.988 176.094 0.034 0.000 1.115 130 V CA -2.430 59.885 62.300 0.026 0.000 0.998 130 V CB 2.331 34.167 31.823 0.021 0.000 1.042 130 V HN 0.220 nan 8.190 nan 0.000 0.433 131 P HA 0.314 nan 4.420 nan 0.000 0.265 131 P C 0.874 178.220 177.300 0.077 0.000 1.193 131 P CA 1.592 64.716 63.100 0.040 0.000 0.765 131 P CB 0.985 32.704 31.700 0.033 0.000 0.823 132 G N 2.302 111.154 108.800 0.086 0.000 2.234 132 G HA2 -0.301 3.658 3.960 -0.000 0.000 0.235 132 G HA3 -0.301 3.658 3.960 -0.000 0.000 0.235 132 G C 1.044 176.060 174.900 0.193 0.000 0.997 132 G CA 0.474 45.694 45.100 0.200 0.000 0.623 132 G HN 0.573 nan 8.290 nan 0.000 0.514 133 E N 0.712 120.977 120.200 0.109 0.000 2.031 133 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 133 E C 2.553 179.208 176.600 0.092 0.000 0.994 133 E CA 2.016 58.478 56.400 0.103 0.000 0.800 133 E CB -0.216 29.538 29.700 0.089 0.000 0.752 133 E HN 0.798 nan 8.360 nan 0.000 0.447 134 Q N -0.262 119.562 119.800 0.040 0.000 2.096 134 Q HA -0.119 4.220 4.340 -0.000 0.000 0.197 134 Q C 1.924 177.891 176.000 -0.055 0.000 0.964 134 Q CA 1.009 56.819 55.803 0.011 0.000 0.838 134 Q CB -0.163 28.569 28.738 -0.011 0.000 0.906 134 Q HN 0.071 nan 8.270 nan 0.000 0.444 135 E N 1.128 121.241 120.200 -0.145 0.000 2.086 135 E HA -0.171 4.179 4.350 -0.000 0.000 0.205 135 E C 0.971 177.284 176.600 -0.478 0.000 1.027 135 E CA 1.509 57.670 56.400 -0.398 0.000 0.830 135 E CB -0.248 29.062 29.700 -0.650 0.000 0.751 135 E HN 0.485 nan 8.360 nan 0.000 0.456 136 F N -0.241 119.711 119.950 0.003 0.000 2.639 136 F HA 0.405 4.931 4.527 -0.000 0.000 0.300 136 F C 0.510 176.308 175.800 -0.003 0.000 1.109 136 F CA -0.305 57.694 58.000 -0.002 0.000 1.335 136 F CB -0.280 38.713 39.000 -0.011 0.000 1.014 136 F HN -0.148 nan 8.300 nan 0.000 0.537 137 A N 0.265 123.158 122.820 0.122 0.000 2.520 137 A HA 0.414 4.734 4.320 -0.000 0.000 0.245 137 A C 1.590 179.228 177.584 0.089 0.000 1.072 137 A CA 0.632 52.737 52.037 0.114 0.000 0.761 137 A CB -0.623 18.449 19.000 0.120 0.000 1.004 137 A HN 0.969 nan 8.150 nan 0.000 0.499 138 G N 2.131 110.975 108.800 0.074 0.000 2.168 138 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 138 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 138 G C 0.490 175.434 174.900 0.074 0.000 0.997 138 G CA 0.741 45.877 45.100 0.061 0.000 0.708 138 G HN 0.912 nan 8.290 nan 0.000 0.520 139 R N -1.077 119.490 120.500 0.111 0.000 2.661 139 R HA 0.450 4.790 4.340 -0.000 0.000 0.429 139 R C 1.285 177.668 176.300 0.138 0.000 1.044 139 R CA 0.421 56.610 56.100 0.148 0.000 1.065 139 R CB 0.658 31.102 30.300 0.239 0.000 1.377 139 R HN 1.116 nan 8.270 nan 0.000 0.600 140 G N 0.661 109.524 108.800 0.106 0.000 2.318 140 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.172 140 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.172 140 G C -0.003 174.857 174.900 -0.066 0.000 1.002 140 G CA -0.681 44.477 45.100 0.097 0.000 0.697 140 G HN 0.168 nan 8.290 nan 0.000 0.483 141 I N 1.854 122.364 120.570 -0.100 0.000 2.404 141 I HA 0.663 4.832 4.170 -0.000 0.000 0.293 141 I C 0.017 175.903 176.117 -0.386 0.000 0.992 141 I CA -0.761 60.372 61.300 -0.279 0.000 1.149 141 I CB 1.969 39.873 38.000 -0.161 0.000 1.315 141 I HN 0.134 nan 8.210 nan 0.000 0.446 142 S N 4.181 119.443 115.700 -0.730 0.000 2.595 142 S HA 0.526 4.995 4.470 -0.000 0.000 0.281 142 S C -0.644 173.540 174.600 -0.693 0.000 1.117 142 S CA -0.360 57.459 58.200 -0.635 0.000 0.873 142 S CB 1.130 63.816 63.200 -0.856 0.000 1.108 142 S HN 0.478 nan 8.310 nan 0.000 0.477 143 Y N 0.939 121.171 120.300 -0.113 0.000 2.612 143 Y HA 0.428 4.977 4.550 -0.000 0.000 0.250 143 Y C 0.544 176.508 175.900 0.107 0.000 1.175 143 Y CA -0.479 57.623 58.100 0.002 0.000 1.205 143 Y CB 0.956 39.435 38.460 0.031 0.000 1.201 143 Y HN 0.606 nan 8.280 nan 0.000 0.532 144 C N -0.186 119.243 119.300 0.215 0.000 2.660 144 C HA 0.418 4.878 4.460 -0.000 0.000 0.336 144 C C 1.314 176.512 174.990 0.346 0.000 1.058 144 C CA -0.296 58.876 59.018 0.257 0.000 1.368 144 C CB -0.312 27.545 27.740 0.195 0.000 1.884 144 C HN 0.458 nan 8.230 nan 0.000 0.454 145 S N 2.356 118.242 115.700 0.309 0.000 2.355 145 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 145 S C 2.045 176.675 174.600 0.049 0.000 1.031 145 S CA 1.953 60.215 58.200 0.104 0.000 0.993 145 S CB -0.173 62.974 63.200 -0.088 0.000 0.859 145 S HN 1.123 nan 8.310 nan 0.000 0.453 146 V N 0.402 120.364 119.914 0.080 0.000 2.332 146 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 146 V C 2.147 178.292 176.094 0.084 0.000 1.055 146 V CA 1.762 64.111 62.300 0.081 0.000 1.038 146 V CB -1.763 30.132 31.823 0.120 0.000 0.651 146 V HN 0.581 nan 8.190 nan 0.000 0.450 147 C N 0.928 120.293 119.300 0.109 0.000 2.489 147 C HA -0.020 4.439 4.460 -0.000 0.000 0.279 147 C C 2.315 177.374 174.990 0.115 0.000 1.266 147 C CA 1.072 60.151 59.018 0.101 0.000 1.707 147 C CB -1.124 26.677 27.740 0.103 0.000 2.059 147 C HN 0.612 nan 8.230 nan 0.000 0.481 148 D N 0.605 121.131 120.400 0.210 0.000 2.360 148 D HA 0.191 4.831 4.640 -0.000 0.000 0.210 148 D C 2.010 178.505 176.300 0.325 0.000 1.047 148 D CA 0.722 54.898 54.000 0.294 0.000 0.854 148 D CB -0.291 40.737 40.800 0.381 0.000 0.936 148 D HN 0.425 nan 8.370 nan 0.000 0.514 149 A N 2.112 124.977 122.820 0.075 0.000 1.892 149 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 149 A C -0.240 177.065 177.584 -0.464 0.000 1.188 149 A CA 1.402 53.327 52.037 -0.186 0.000 0.631 149 A CB -1.488 17.359 19.000 -0.255 0.000 0.822 149 A HN 0.170 nan 8.150 nan 0.000 0.447 150 P HA -0.109 nan 4.420 nan 0.000 0.221 150 P C 1.042 178.146 177.300 -0.327 0.000 1.145 150 P CA 0.775 63.346 63.100 -0.882 0.000 0.795 150 P CB -0.132 31.323 31.700 -0.408 0.000 0.775 151 L N -3.108 118.044 121.223 -0.118 0.000 2.610 151 L HA 0.011 4.351 4.340 -0.000 0.000 0.232 151 L C 0.777 177.404 176.870 -0.404 0.000 1.149 151 L CA 0.665 55.402 54.840 -0.171 0.000 0.872 151 L CB -0.480 41.511 42.059 -0.113 0.000 0.992 151 L HN -0.057 nan 8.230 nan 0.000 0.447 152 F N -0.457 119.459 119.950 -0.057 0.000 2.805 152 F HA 0.239 4.766 4.527 -0.001 0.000 0.317 152 F C 0.982 176.805 175.800 0.040 0.000 1.146 152 F CA -0.829 57.180 58.000 0.015 0.000 1.265 152 F CB 0.062 39.102 39.000 0.067 0.000 0.992 152 F HN -0.187 nan 8.300 nan 0.000 0.511 153 K N 1.350 121.824 120.400 0.123 0.000 2.484 153 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 153 K C 0.641 177.309 176.600 0.113 0.000 1.013 153 K CA 0.488 56.887 56.287 0.186 0.000 1.029 153 K CB 0.154 32.763 32.500 0.180 0.000 0.902 153 K HN 0.243 nan 8.250 nan 0.000 0.481 154 N N 1.911 120.677 118.700 0.109 0.000 2.725 154 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 154 N C -0.929 174.625 175.510 0.073 0.000 1.103 154 N CA 1.142 54.234 53.050 0.070 0.000 0.707 154 N CB -0.851 37.663 38.487 0.045 0.000 1.043 154 N HN 0.604 nan 8.380 nan 0.000 0.553 155 R N -0.956 119.612 120.500 0.115 0.000 2.960 155 R HA 0.732 5.072 4.340 -0.000 0.000 0.249 155 R C -0.241 176.143 176.300 0.140 0.000 1.192 155 R CA -0.847 55.335 56.100 0.137 0.000 1.035 155 R CB 1.414 31.834 30.300 0.201 0.000 1.234 155 R HN -0.107 nan 8.270 nan 0.000 0.493 156 V N 2.027 122.029 119.914 0.146 0.000 2.483 156 V HA 0.516 4.635 4.120 -0.000 0.000 0.295 156 V C -0.307 175.877 176.094 0.149 0.000 1.035 156 V CA -0.505 61.864 62.300 0.116 0.000 0.896 156 V CB 1.520 33.416 31.823 0.123 0.000 0.986 156 V HN 0.596 nan 8.190 nan 0.000 0.447 157 V N 1.603 121.578 119.914 0.101 0.000 3.159 157 V HA 1.062 5.182 4.120 -0.000 0.000 0.308 157 V C -0.425 175.748 176.094 0.132 0.000 1.190 157 V CA -0.913 61.439 62.300 0.087 0.000 1.037 157 V CB 1.964 33.771 31.823 -0.027 0.000 1.060 157 V HN 1.151 nan 8.190 nan 0.000 0.437 158 A N 1.568 124.466 122.820 0.131 0.000 2.355 158 A HA 0.918 5.238 4.320 -0.000 0.000 0.317 158 A C -0.880 176.755 177.584 0.084 0.000 1.094 158 A CA -0.724 51.400 52.037 0.146 0.000 0.764 158 A CB 1.867 20.938 19.000 0.118 0.000 1.230 158 A HN 1.448 nan 8.150 nan 0.000 0.448 159 V N 2.983 122.923 119.914 0.043 0.000 2.555 159 V HA 0.457 4.576 4.120 -0.000 0.000 0.302 159 V C -0.446 175.659 176.094 0.019 0.000 1.038 159 V CA -0.242 62.071 62.300 0.021 0.000 0.887 159 V CB 1.506 33.292 31.823 -0.061 0.000 0.991 159 V HN 0.728 nan 8.190 nan 0.000 0.434 160 I N 4.034 124.617 120.570 0.021 0.000 2.355 160 I HA 0.843 5.013 4.170 -0.000 0.000 0.288 160 I C 0.565 176.705 176.117 0.040 0.000 0.999 160 I CA 0.033 61.351 61.300 0.030 0.000 1.163 160 I CB 1.512 39.519 38.000 0.012 0.000 1.316 160 I HN 0.887 nan 8.210 nan 0.000 0.454 161 G N 3.492 112.343 108.800 0.084 0.000 2.351 161 G HA2 0.304 4.264 3.960 -0.000 0.000 0.353 161 G HA3 0.304 4.264 3.960 -0.000 0.000 0.353 161 G C -0.293 174.575 174.900 -0.053 0.000 1.358 161 G CA -0.257 44.889 45.100 0.076 0.000 0.995 161 G HN 0.791 nan 8.290 nan 0.000 0.611 162 G N -0.850 107.773 108.800 -0.295 0.000 4.299 162 G HA2 0.683 4.643 3.960 -0.000 0.000 0.290 162 G HA3 0.683 4.643 3.960 -0.000 0.000 0.290 162 G C 0.539 175.371 174.900 -0.114 0.000 1.019 162 G CA 1.186 45.970 45.100 -0.525 0.000 0.790 162 G HN 1.394 nan 8.290 nan 0.000 0.452 163 G N -0.379 108.394 108.800 -0.045 0.000 2.642 163 G HA2 0.419 4.378 3.960 -0.000 0.000 0.291 163 G HA3 0.419 4.378 3.960 -0.000 0.000 0.291 163 G C 0.318 175.243 174.900 0.042 0.000 1.345 163 G CA -0.233 44.888 45.100 0.034 0.000 1.043 163 G HN -0.083 nan 8.290 nan 0.000 0.528 164 D N -0.249 120.209 120.400 0.096 0.000 2.149 164 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 164 D C 2.786 179.084 176.300 -0.004 0.000 0.990 164 D CA 1.874 55.940 54.000 0.109 0.000 0.839 164 D CB -0.075 40.842 40.800 0.194 0.000 0.948 164 D HN 0.344 nan 8.370 nan 0.000 0.460 165 S N 0.079 115.804 115.700 0.042 0.000 2.436 165 S HA 0.104 4.574 4.470 -0.000 0.000 0.228 165 S C 2.063 176.649 174.600 -0.024 0.000 1.014 165 S CA 0.743 58.963 58.200 0.033 0.000 0.950 165 S CB 0.103 63.389 63.200 0.143 0.000 0.784 165 S HN 0.211 nan 8.310 nan 0.000 0.504 166 A N 2.146 124.944 122.820 -0.036 0.000 1.897 166 A HA 0.230 4.549 4.320 -0.000 0.000 0.215 166 A C 2.249 179.750 177.584 -0.138 0.000 1.181 166 A CA 0.922 52.918 52.037 -0.069 0.000 0.620 166 A CB -0.636 18.330 19.000 -0.057 0.000 0.821 166 A HN 0.452 nan 8.150 nan 0.000 0.443 167 L N -0.170 120.954 121.223 -0.165 0.000 2.005 167 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 167 L C 2.464 179.172 176.870 -0.270 0.000 1.072 167 L CA 2.381 57.087 54.840 -0.223 0.000 0.744 167 L CB -1.421 40.539 42.059 -0.166 0.000 0.895 167 L HN 0.636 nan 8.230 nan 0.000 0.433 168 E N -0.566 119.418 120.200 -0.361 0.000 2.153 168 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 168 E C 2.117 178.588 176.600 -0.215 0.000 0.988 168 E CA 1.070 57.237 56.400 -0.388 0.000 0.811 168 E CB -0.093 29.360 29.700 -0.411 0.000 0.746 168 E HN 0.480 nan 8.360 nan 0.000 0.466 169 G N 0.648 109.348 108.800 -0.167 0.000 2.421 169 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 169 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 169 G C 1.655 176.430 174.900 -0.209 0.000 1.171 169 G CA 0.879 45.881 45.100 -0.163 0.000 0.775 169 G HN 0.408 nan 8.290 nan 0.000 0.543 170 A N 0.976 123.679 122.820 -0.195 0.000 1.908 170 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 170 A C 2.173 179.671 177.584 -0.144 0.000 1.181 170 A CA 2.307 54.233 52.037 -0.184 0.000 0.627 170 A CB -0.472 18.413 19.000 -0.191 0.000 0.818 170 A HN 0.461 nan 8.150 nan 0.000 0.445 171 E N 0.401 120.518 120.200 -0.139 0.000 2.077 171 E HA -0.165 4.184 4.350 -0.000 0.000 0.193 171 E C 1.664 178.214 176.600 -0.084 0.000 0.989 171 E CA 1.747 58.085 56.400 -0.103 0.000 0.800 171 E CB -0.430 29.197 29.700 -0.122 0.000 0.746 171 E HN 0.646 nan 8.360 nan 0.000 0.452 172 I N 0.114 120.632 120.570 -0.087 0.000 2.202 172 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 172 I C 2.364 178.503 176.117 0.036 0.000 1.091 172 I CA 0.843 62.133 61.300 -0.017 0.000 1.368 172 I CB -0.263 37.733 38.000 -0.007 0.000 1.058 172 I HN 0.146 nan 8.210 nan 0.000 0.410 173 L N 0.603 121.778 121.223 -0.080 0.000 2.131 173 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 173 L C 2.788 179.648 176.870 -0.017 0.000 1.092 173 L CA 1.581 56.367 54.840 -0.090 0.000 0.759 173 L CB -0.605 41.263 42.059 -0.317 0.000 0.903 173 L HN 0.387 nan 8.230 nan 0.000 0.435 174 S N -1.658 114.010 115.700 -0.053 0.000 2.442 174 S HA -0.145 4.325 4.470 -0.000 0.000 0.236 174 S C 1.879 176.447 174.600 -0.052 0.000 1.007 174 S CA 1.403 59.573 58.200 -0.049 0.000 0.965 174 S CB -0.290 62.878 63.200 -0.052 0.000 0.773 174 S HN 0.355 nan 8.310 nan 0.000 0.504 175 S N -0.230 115.423 115.700 -0.077 0.000 2.562 175 S HA 0.275 4.745 4.470 -0.000 0.000 0.221 175 S C 0.653 175.065 174.600 -0.314 0.000 0.975 175 S CA 0.155 58.233 58.200 -0.203 0.000 0.918 175 S CB -0.237 62.788 63.200 -0.292 0.000 0.772 175 S HN 0.710 nan 8.310 nan 0.000 0.531 176 Y N 0.858 121.138 120.300 -0.033 0.000 2.678 176 Y HA 0.344 4.894 4.550 -0.000 0.000 0.274 176 Y C 1.279 177.183 175.900 0.007 0.000 1.114 176 Y CA -0.202 57.895 58.100 -0.006 0.000 1.274 176 Y CB -0.226 38.240 38.460 0.011 0.000 1.438 176 Y HN 0.013 nan 8.280 nan 0.000 0.493 177 S N 0.213 116.015 115.700 0.170 0.000 2.601 177 S HA 0.082 4.552 4.470 -0.000 0.000 0.271 177 S C 1.149 175.773 174.600 0.041 0.000 1.305 177 S CA 0.055 58.318 58.200 0.105 0.000 1.022 177 S CB 1.397 64.638 63.200 0.067 0.000 0.940 177 S HN 0.256 nan 8.310 nan 0.000 0.525 178 T N 1.663 116.240 114.554 0.037 0.000 2.777 178 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 178 T C 0.679 175.360 174.700 -0.032 0.000 1.040 178 T CA 1.225 63.329 62.100 0.007 0.000 1.141 178 T CB -0.067 68.811 68.868 0.016 0.000 0.868 178 T HN 0.494 nan 8.240 nan 0.000 0.444 179 K N 0.483 120.851 120.400 -0.054 0.000 2.523 179 K HA 0.538 4.858 4.320 -0.000 0.000 0.257 179 K C -2.169 174.314 176.600 -0.195 0.000 0.932 179 K CA -0.560 55.636 56.287 -0.151 0.000 0.812 179 K CB 2.301 34.675 32.500 -0.210 0.000 1.326 179 K HN -0.159 nan 8.250 nan 0.000 0.433 180 V N 4.286 124.049 119.914 -0.251 0.000 2.483 180 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 180 V C -1.365 174.569 176.094 -0.267 0.000 1.027 180 V CA -0.801 61.374 62.300 -0.209 0.000 0.855 180 V CB 1.103 32.846 31.823 -0.134 0.000 0.995 180 V HN 0.638 nan 8.190 nan 0.000 0.424 181 Y N 4.722 125.009 120.300 -0.021 0.000 2.341 181 Y HA 0.543 5.092 4.550 -0.000 0.000 0.340 181 Y C -0.016 175.847 175.900 -0.062 0.000 0.997 181 Y CA -0.737 57.354 58.100 -0.015 0.000 1.149 181 Y CB 1.513 39.972 38.460 -0.002 0.000 1.171 181 Y HN 0.523 nan 8.280 nan 0.000 0.494 182 L N 6.151 127.386 121.223 0.019 0.000 2.259 182 L HA 0.502 4.841 4.340 -0.000 0.000 0.288 182 L C -0.906 175.965 176.870 0.002 0.000 1.051 182 L CA -0.394 54.376 54.840 -0.117 0.000 0.824 182 L CB -0.145 41.612 42.059 -0.504 0.000 1.206 182 L HN 0.490 nan 8.230 nan 0.000 0.429 183 I N 5.435 126.038 120.570 0.055 0.000 2.312 183 I HA 0.301 4.471 4.170 -0.000 0.000 0.290 183 I C -0.795 175.405 176.117 0.139 0.000 1.008 183 I CA -0.473 60.875 61.300 0.080 0.000 1.226 183 I CB 0.780 38.806 38.000 0.043 0.000 1.371 183 I HN 0.631 nan 8.210 nan 0.000 0.468 184 H N 5.749 124.822 119.070 0.005 0.000 2.771 184 H HA 0.372 4.927 4.556 -0.000 0.000 0.361 184 H C 0.437 175.729 175.328 -0.061 0.000 1.108 184 H CA -1.260 54.777 56.048 -0.018 0.000 1.201 184 H CB 1.483 31.237 29.762 -0.014 0.000 1.681 184 H HN 0.558 nan 8.280 nan 0.000 0.534 185 R N 2.520 122.705 120.500 -0.524 0.000 2.280 185 R HA 0.161 4.500 4.340 -0.000 0.000 0.207 185 R C -0.178 175.811 176.300 -0.519 0.000 1.043 185 R CA 0.317 56.163 56.100 -0.423 0.000 1.006 185 R CB 0.211 30.367 30.300 -0.240 0.000 0.885 185 R HN 0.191 nan 8.270 nan 0.000 0.467 186 R N 0.475 120.421 120.500 -0.924 0.000 2.893 186 R HA 0.141 4.481 4.340 -0.000 0.000 0.245 186 R C -0.014 176.075 176.300 -0.351 0.000 1.192 186 R CA -0.811 54.996 56.100 -0.488 0.000 1.077 186 R CB 0.404 30.511 30.300 -0.321 0.000 1.253 186 R HN -0.059 nan 8.270 nan 0.000 0.505 187 D N -0.128 120.152 120.400 -0.200 0.000 2.249 187 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 187 D C 0.145 176.346 176.300 -0.165 0.000 0.962 187 D CA 0.896 54.814 54.000 -0.136 0.000 0.860 187 D CB 0.499 41.258 40.800 -0.067 0.000 0.955 187 D HN 0.588 nan 8.370 nan 0.000 0.505 188 T N -3.212 111.250 114.554 -0.153 0.000 2.938 188 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 188 T C -0.372 174.222 174.700 -0.176 0.000 1.028 188 T CA -0.875 61.169 62.100 -0.094 0.000 1.005 188 T CB 1.292 70.177 68.868 0.029 0.000 1.157 188 T HN -0.129 nan 8.240 nan 0.000 0.550 189 F N 0.684 120.727 119.950 0.156 0.000 2.551 189 F HA 0.482 5.009 4.527 -0.000 0.000 0.316 189 F C 1.392 177.224 175.800 0.054 0.000 1.089 189 F CA -1.185 56.854 58.000 0.066 0.000 0.915 189 F CB 2.392 41.417 39.000 0.040 0.000 1.186 189 F HN 0.670 nan 8.300 nan 0.000 0.456 190 K N 0.974 121.501 120.400 0.213 0.000 2.393 190 K HA 0.386 4.706 4.320 -0.000 0.000 0.193 190 K C 0.465 177.147 176.600 0.136 0.000 1.026 190 K CA 0.215 56.591 56.287 0.148 0.000 1.064 190 K CB -0.009 32.561 32.500 0.116 0.000 0.833 190 K HN 0.536 nan 8.250 nan 0.000 0.521 191 A N 2.130 125.041 122.820 0.153 0.000 2.425 191 A HA 0.065 4.385 4.320 -0.000 0.000 0.242 191 A C -0.247 177.401 177.584 0.107 0.000 1.077 191 A CA -0.257 51.863 52.037 0.138 0.000 0.781 191 A CB 0.010 19.077 19.000 0.111 0.000 1.020 191 A HN 0.413 nan 8.150 nan 0.000 0.494 192 Q N 1.495 121.338 119.800 0.071 0.000 2.269 192 Q HA 0.018 4.358 4.340 -0.000 0.000 0.300 192 Q C -1.580 174.364 176.000 -0.093 0.000 1.070 192 Q CA -0.959 54.791 55.803 -0.087 0.000 0.957 192 Q CB 0.089 28.623 28.738 -0.339 0.000 1.131 192 Q HN 0.484 nan 8.270 nan 0.000 0.377 193 P HA -0.255 nan 4.420 nan 0.000 0.218 193 P C 1.039 178.302 177.300 -0.061 0.000 1.152 193 P CA 1.050 64.137 63.100 -0.023 0.000 0.857 193 P CB 0.106 31.799 31.700 -0.013 0.000 0.787 194 I N -1.865 118.613 120.570 -0.153 0.000 2.163 194 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 194 I C 1.894 177.967 176.117 -0.073 0.000 1.085 194 I CA 1.784 62.986 61.300 -0.163 0.000 1.347 194 I CB -0.811 37.019 38.000 -0.284 0.000 1.044 194 I HN -0.090 nan 8.210 nan 0.000 0.408 195 Y N -0.207 120.069 120.300 -0.039 0.000 2.242 195 Y HA -0.125 4.424 4.550 -0.000 0.000 0.291 195 Y C 2.601 178.456 175.900 -0.075 0.000 1.137 195 Y CA 1.241 59.306 58.100 -0.058 0.000 1.181 195 Y CB -1.458 36.959 38.460 -0.071 0.000 0.989 195 Y HN 0.017 nan 8.280 nan 0.000 0.527 196 V N 0.395 120.344 119.914 0.058 0.000 2.255 196 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 196 V C 2.300 178.408 176.094 0.024 0.000 1.051 196 V CA 2.135 64.420 62.300 -0.024 0.000 1.018 196 V CB -0.584 31.212 31.823 -0.046 0.000 0.641 196 V HN 0.320 nan 8.190 nan 0.000 0.445 197 E N 0.258 120.464 120.200 0.010 0.000 2.058 197 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 197 E C 2.245 178.846 176.600 0.001 0.000 0.997 197 E CA 2.007 58.401 56.400 -0.009 0.000 0.801 197 E CB -1.064 28.629 29.700 -0.012 0.000 0.746 197 E HN 0.620 nan 8.360 nan 0.000 0.450 198 T N 1.933 116.506 114.554 0.031 0.000 2.635 198 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 198 T C 2.234 176.958 174.700 0.039 0.000 1.040 198 T CA 1.987 64.111 62.100 0.040 0.000 1.156 198 T CB -0.412 68.506 68.868 0.083 0.000 0.863 198 T HN 0.015 nan 8.240 nan 0.000 0.430 199 V N 1.388 121.345 119.914 0.071 0.000 2.427 199 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 199 V C 2.441 178.632 176.094 0.162 0.000 1.051 199 V CA 1.322 63.688 62.300 0.110 0.000 1.048 199 V CB -0.582 31.312 31.823 0.119 0.000 0.666 199 V HN 0.435 nan 8.190 nan 0.000 0.456 200 K N 0.585 121.025 120.400 0.066 0.000 2.063 200 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 200 K C 2.132 178.664 176.600 -0.114 0.000 1.048 200 K CA 1.610 57.755 56.287 -0.236 0.000 0.928 200 K CB -0.247 32.025 32.500 -0.380 0.000 0.713 200 K HN 0.433 nan 8.250 nan 0.000 0.442 201 K N 0.874 121.240 120.400 -0.058 0.000 2.442 201 K HA -0.039 4.281 4.320 -0.000 0.000 0.198 201 K C 0.145 176.731 176.600 -0.022 0.000 1.044 201 K CA 0.620 56.882 56.287 -0.041 0.000 0.948 201 K CB 0.143 32.626 32.500 -0.029 0.000 0.762 201 K HN -0.028 nan 8.250 nan 0.000 0.472 202 K N 1.559 121.959 120.400 -0.001 0.000 2.368 202 K HA 0.033 4.353 4.320 -0.000 0.000 0.282 202 K C -1.722 174.876 176.600 -0.003 0.000 1.035 202 K CA -1.396 54.892 56.287 0.000 0.000 0.973 202 K CB 0.712 33.219 32.500 0.013 0.000 0.957 202 K HN -0.058 nan 8.250 nan 0.000 0.474 203 P HA -0.114 nan 4.420 nan 0.000 0.223 203 P C 0.287 177.574 177.300 -0.021 0.000 1.151 203 P CA 1.083 64.173 63.100 -0.018 0.000 0.787 203 P CB 0.314 32.001 31.700 -0.021 0.000 0.788 204 N N -0.422 118.261 118.700 -0.028 0.000 2.238 204 N HA 0.078 4.818 4.740 -0.000 0.000 0.222 204 N C -0.431 175.039 175.510 -0.068 0.000 1.133 204 N CA -0.328 52.691 53.050 -0.051 0.000 0.854 204 N CB -0.010 38.446 38.487 -0.051 0.000 1.041 204 N HN -0.057 nan 8.380 nan 0.000 0.510 205 V N 0.734 120.637 119.914 -0.017 0.000 2.417 205 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 205 V C -0.413 175.747 176.094 0.110 0.000 1.024 205 V CA -0.798 61.515 62.300 0.022 0.000 0.861 205 V CB 1.976 33.862 31.823 0.106 0.000 0.985 205 V HN 0.235 nan 8.190 nan 0.000 0.436 206 E N 3.951 124.199 120.200 0.080 0.000 2.191 206 E HA 0.452 4.802 4.350 -0.000 0.000 0.263 206 E C -1.501 175.313 176.600 0.355 0.000 0.881 206 E CA -0.670 55.854 56.400 0.206 0.000 0.757 206 E CB 1.121 30.876 29.700 0.092 0.000 1.147 206 E HN 0.453 nan 8.360 nan 0.000 0.414 207 F N 3.033 123.054 119.950 0.117 0.000 2.456 207 F HA 0.189 4.716 4.527 -0.000 0.000 0.358 207 F C 0.340 176.244 175.800 0.173 0.000 1.095 207 F CA -0.551 57.555 58.000 0.175 0.000 1.216 207 F CB 1.314 40.435 39.000 0.201 0.000 1.125 207 F HN 0.189 nan 8.300 nan 0.000 0.549 208 V N 6.260 126.326 119.914 0.254 0.000 2.315 208 V HA 0.252 4.372 4.120 -0.000 0.000 0.265 208 V C 0.137 176.304 176.094 0.122 0.000 1.019 208 V CA -0.541 61.862 62.300 0.173 0.000 0.824 208 V CB 0.119 32.015 31.823 0.122 0.000 1.072 208 V HN 0.533 nan 8.190 nan 0.000 0.448 209 L N 2.325 123.625 121.223 0.128 0.000 2.479 209 L HA 0.466 4.806 4.340 -0.000 0.000 0.248 209 L C 1.184 178.036 176.870 -0.029 0.000 1.205 209 L CA -0.547 54.317 54.840 0.040 0.000 0.817 209 L CB 0.151 42.240 42.059 0.050 0.000 1.162 209 L HN 0.570 nan 8.230 nan 0.000 0.486 210 N N -0.458 118.176 118.700 -0.110 0.000 2.693 210 N HA -0.172 4.567 4.740 -0.000 0.000 0.249 210 N C -0.724 174.733 175.510 -0.088 0.000 1.119 210 N CA 0.941 53.922 53.050 -0.114 0.000 0.717 210 N CB -1.055 37.392 38.487 -0.067 0.000 1.071 210 N HN 0.601 nan 8.380 nan 0.000 0.555 211 S N -0.767 114.881 115.700 -0.087 0.000 2.568 211 S HA 0.805 5.275 4.470 -0.000 0.000 0.293 211 S C 0.228 174.794 174.600 -0.056 0.000 1.089 211 S CA -0.687 57.479 58.200 -0.056 0.000 0.945 211 S CB 3.237 66.420 63.200 -0.028 0.000 1.077 211 S HN 0.247 nan 8.310 nan 0.000 0.485 212 V N -1.073 118.815 119.914 -0.043 0.000 3.040 212 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 212 V C -0.599 175.479 176.094 -0.026 0.000 1.115 212 V CA -0.914 61.367 62.300 -0.032 0.000 0.998 212 V CB 1.417 33.221 31.823 -0.032 0.000 1.042 212 V HN 0.590 nan 8.190 nan 0.000 0.433 213 V N 3.189 123.091 119.914 -0.019 0.000 2.583 213 V HA 0.430 4.550 4.120 -0.000 0.000 0.287 213 V C 0.972 177.057 176.094 -0.015 0.000 1.051 213 V CA -0.303 61.984 62.300 -0.021 0.000 1.010 213 V CB 1.201 33.013 31.823 -0.018 0.000 0.988 213 V HN 1.018 nan 8.190 nan 0.000 0.478 214 K N 2.275 122.666 120.400 -0.015 0.000 2.350 214 K HA 0.309 4.629 4.320 -0.000 0.000 0.196 214 K C 0.411 177.012 176.600 0.001 0.000 1.084 214 K CA 0.317 56.599 56.287 -0.008 0.000 0.967 214 K CB 1.160 33.653 32.500 -0.012 0.000 0.950 214 K HN 0.822 nan 8.250 nan 0.000 0.512 215 E N 0.081 120.281 120.200 -0.000 0.000 2.388 215 E HA 0.334 4.684 4.350 -0.000 0.000 0.280 215 E C -1.643 174.963 176.600 0.010 0.000 1.019 215 E CA -0.434 55.976 56.400 0.016 0.000 0.806 215 E CB 1.722 31.434 29.700 0.019 0.000 1.246 215 E HN -0.077 nan 8.360 nan 0.000 0.443 216 I N 3.433 124.029 120.570 0.042 0.000 2.410 216 I HA 0.394 4.563 4.170 -0.000 0.000 0.286 216 I C -0.397 175.755 176.117 0.058 0.000 1.009 216 I CA -0.614 60.698 61.300 0.020 0.000 1.111 216 I CB 1.493 39.522 38.000 0.048 0.000 1.262 216 I HN 0.319 nan 8.210 nan 0.000 0.443 217 K N 4.163 124.527 120.400 -0.061 0.000 2.306 217 K HA 0.948 5.268 4.320 -0.000 0.000 0.236 217 K C -0.148 176.236 176.600 -0.359 0.000 1.013 217 K CA -0.971 55.283 56.287 -0.054 0.000 0.857 217 K CB 2.660 35.155 32.500 -0.007 0.000 1.214 217 K HN 0.755 nan 8.250 nan 0.000 0.449 218 G N -0.072 108.575 108.800 -0.255 0.000 2.321 218 G HA2 0.030 3.989 3.960 -0.000 0.000 0.296 218 G HA3 0.030 3.989 3.960 -0.000 0.000 0.296 218 G C -1.050 173.872 174.900 0.037 0.000 1.287 218 G CA -0.359 44.541 45.100 -0.334 0.000 0.846 218 G HN 0.548 nan 8.290 nan 0.000 0.508 219 D N -0.800 119.631 120.400 0.052 0.000 2.838 219 D HA 0.222 4.861 4.640 -0.000 0.000 0.245 219 D C 1.973 178.419 176.300 0.244 0.000 1.424 219 D CA 0.210 54.295 54.000 0.141 0.000 1.214 219 D CB 0.470 41.308 40.800 0.064 0.000 0.937 219 D HN 0.301 nan 8.370 nan 0.000 0.232 220 K N -0.097 120.399 120.400 0.159 0.000 2.305 220 K HA 0.101 4.421 4.320 -0.000 0.000 0.199 220 K C 0.649 177.398 176.600 0.249 0.000 1.047 220 K CA 0.291 56.681 56.287 0.171 0.000 0.976 220 K CB 0.956 33.509 32.500 0.087 0.000 0.765 220 K HN 0.173 nan 8.250 nan 0.000 0.474 221 V N -3.478 116.531 119.914 0.159 0.000 3.156 221 V HA 0.379 4.498 4.120 -0.000 0.000 0.310 221 V C 0.078 175.981 176.094 -0.317 0.000 1.234 221 V CA -1.357 60.981 62.300 0.063 0.000 1.065 221 V CB 1.564 33.407 31.823 0.032 0.000 1.088 221 V HN -0.309 nan 8.190 nan 0.000 0.451 222 V N 1.369 121.033 119.914 -0.418 0.000 2.673 222 V HA 0.205 4.325 4.120 -0.000 0.000 0.303 222 V C 1.049 176.969 176.094 -0.290 0.000 1.046 222 V CA 0.609 62.573 62.300 -0.559 0.000 1.126 222 V CB 0.421 32.060 31.823 -0.307 0.000 0.934 222 V HN 1.017 nan 8.190 nan 0.000 0.487 223 K N 2.402 122.631 120.400 -0.285 0.000 2.511 223 K HA 0.305 4.624 4.320 -0.000 0.000 0.209 223 K C 0.057 176.597 176.600 -0.101 0.000 1.301 223 K CA 0.016 56.221 56.287 -0.138 0.000 0.967 223 K CB 0.970 33.406 32.500 -0.107 0.000 1.109 223 K HN 0.745 nan 8.250 nan 0.000 0.561 224 Q N 0.489 120.209 119.800 -0.133 0.000 2.522 224 Q HA 0.338 4.678 4.340 -0.000 0.000 0.285 224 Q C -1.514 174.424 176.000 -0.104 0.000 0.982 224 Q CA -0.928 54.817 55.803 -0.097 0.000 0.805 224 Q CB 3.059 31.752 28.738 -0.075 0.000 1.457 224 Q HN -0.099 nan 8.270 nan 0.000 0.394 225 V N -0.759 119.096 119.914 -0.098 0.000 2.540 225 V HA 0.639 4.759 4.120 -0.000 0.000 0.302 225 V C -0.321 175.720 176.094 -0.088 0.000 1.035 225 V CA -0.925 61.322 62.300 -0.090 0.000 0.873 225 V CB 1.470 33.236 31.823 -0.095 0.000 0.992 225 V HN 0.516 nan 8.190 nan 0.000 0.428 226 V N 4.919 124.797 119.914 -0.060 0.000 2.407 226 V HA 0.544 4.664 4.120 -0.000 0.000 0.278 226 V C 0.095 176.157 176.094 -0.053 0.000 1.037 226 V CA -0.299 61.969 62.300 -0.054 0.000 0.900 226 V CB 1.522 33.325 31.823 -0.032 0.000 0.983 226 V HN 0.737 nan 8.190 nan 0.000 0.459 227 V N 4.145 124.022 119.914 -0.062 0.000 2.815 227 V HA 0.540 4.660 4.120 -0.000 0.000 0.314 227 V C -0.261 175.808 176.094 -0.042 0.000 1.064 227 V CA -0.683 61.584 62.300 -0.055 0.000 0.952 227 V CB 2.130 33.908 31.823 -0.074 0.000 1.020 227 V HN 0.950 nan 8.190 nan 0.000 0.439 228 E N 2.942 123.121 120.200 -0.035 0.000 2.224 228 E HA 0.266 4.616 4.350 -0.000 0.000 0.265 228 E C -0.975 175.607 176.600 -0.031 0.000 0.878 228 E CA -0.657 55.725 56.400 -0.029 0.000 0.759 228 E CB 1.364 31.049 29.700 -0.025 0.000 1.164 228 E HN 0.704 nan 8.360 nan 0.000 0.414 229 N N 5.329 124.013 118.700 -0.026 0.000 2.430 229 N HA 0.063 4.803 4.740 -0.000 0.000 0.265 229 N C 0.781 176.274 175.510 -0.029 0.000 1.100 229 N CA 0.049 53.083 53.050 -0.026 0.000 0.961 229 N CB 0.849 39.325 38.487 -0.017 0.000 1.075 229 N HN 0.681 nan 8.380 nan 0.000 0.478 230 L N 3.244 124.444 121.223 -0.038 0.000 2.551 230 L HA -0.060 4.280 4.340 -0.000 0.000 0.228 230 L C 1.935 178.785 176.870 -0.032 0.000 1.153 230 L CA 0.731 55.549 54.840 -0.038 0.000 0.851 230 L CB 0.030 42.058 42.059 -0.052 0.000 0.959 230 L HN 0.518 nan 8.230 nan 0.000 0.451 231 K N -0.361 120.022 120.400 -0.029 0.000 2.157 231 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 231 K C 1.943 178.533 176.600 -0.016 0.000 1.030 231 K CA 1.424 57.697 56.287 -0.023 0.000 0.965 231 K CB -0.242 32.246 32.500 -0.021 0.000 0.877 231 K HN 0.199 nan 8.250 nan 0.000 0.460 232 T N -1.257 113.289 114.554 -0.014 0.000 3.160 232 T HA 0.091 4.440 4.350 -0.000 0.000 0.257 232 T C 1.461 176.154 174.700 -0.011 0.000 1.147 232 T CA 0.721 62.814 62.100 -0.010 0.000 1.064 232 T CB -0.195 68.669 68.868 -0.007 0.000 0.949 232 T HN 0.470 nan 8.240 nan 0.000 0.526 233 G N 1.305 110.096 108.800 -0.014 0.000 2.249 233 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.269 233 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.269 233 G C -0.051 174.840 174.900 -0.014 0.000 0.979 233 G CA 0.639 45.731 45.100 -0.014 0.000 0.644 233 G HN 0.849 nan 8.290 nan 0.000 0.546 234 E N 0.665 120.857 120.200 -0.013 0.000 2.415 234 E HA 0.271 4.620 4.350 -0.000 0.000 0.263 234 E C 0.142 176.732 176.600 -0.017 0.000 0.995 234 E CA -0.382 56.011 56.400 -0.013 0.000 0.915 234 E CB 0.103 29.797 29.700 -0.010 0.000 0.951 234 E HN 0.184 nan 8.360 nan 0.000 0.449 235 I N 5.121 125.681 120.570 -0.017 0.000 2.377 235 I HA 0.278 4.448 4.170 -0.000 0.000 0.293 235 I C 0.147 176.248 176.117 -0.026 0.000 0.987 235 I CA -0.299 60.988 61.300 -0.022 0.000 1.185 235 I CB 1.117 39.106 38.000 -0.019 0.000 1.341 235 I HN 0.563 nan 8.210 nan 0.000 0.455 236 K N 4.615 124.993 120.400 -0.037 0.000 2.508 236 K HA 0.662 4.982 4.320 -0.000 0.000 0.260 236 K C -1.225 175.337 176.600 -0.064 0.000 0.949 236 K CA -0.845 55.416 56.287 -0.044 0.000 0.834 236 K CB 2.580 35.053 32.500 -0.045 0.000 1.365 236 K HN 0.430 nan 8.250 nan 0.000 0.437 237 E N 2.269 122.430 120.200 -0.064 0.000 2.171 237 E HA 0.352 4.702 4.350 -0.000 0.000 0.271 237 E C -1.056 175.478 176.600 -0.109 0.000 0.916 237 E CA -0.842 55.511 56.400 -0.079 0.000 0.774 237 E CB 1.733 31.402 29.700 -0.053 0.000 1.128 237 E HN 0.373 nan 8.360 nan 0.000 0.403 238 L N 3.101 124.225 121.223 -0.164 0.000 2.313 238 L HA 0.398 4.737 4.340 -0.000 0.000 0.283 238 L C -0.228 176.567 176.870 -0.126 0.000 1.013 238 L CA -1.103 53.596 54.840 -0.234 0.000 0.816 238 L CB 1.171 42.894 42.059 -0.560 0.000 1.236 238 L HN 0.350 nan 8.230 nan 0.000 0.419 239 N N 3.125 121.801 118.700 -0.039 0.000 2.442 239 N HA 0.368 5.108 4.740 -0.000 0.000 0.265 239 N C -0.590 174.959 175.510 0.065 0.000 1.138 239 N CA -0.018 53.037 53.050 0.007 0.000 0.956 239 N CB 1.586 40.092 38.487 0.030 0.000 1.067 239 N HN 0.414 nan 8.380 nan 0.000 0.474 240 V N 0.050 119.987 119.914 0.038 0.000 3.007 240 V HA 0.519 4.639 4.120 -0.000 0.000 0.311 240 V C 0.432 176.563 176.094 0.061 0.000 1.120 240 V CA -0.928 61.424 62.300 0.086 0.000 0.980 240 V CB 2.381 34.254 31.823 0.082 0.000 1.033 240 V HN 0.404 nan 8.190 nan 0.000 0.429 241 N N 1.641 120.415 118.700 0.123 0.000 2.405 241 N HA 0.282 5.022 4.740 -0.000 0.000 0.175 241 N C 0.553 176.208 175.510 0.241 0.000 1.051 241 N CA 1.212 54.363 53.050 0.168 0.000 0.899 241 N CB 1.231 39.861 38.487 0.238 0.000 1.000 241 N HN 1.077 nan 8.380 nan 0.000 0.451 242 G N -0.059 108.827 108.800 0.144 0.000 2.718 242 G HA2 0.513 4.473 3.960 -0.000 0.000 0.295 242 G HA3 0.513 4.473 3.960 -0.000 0.000 0.295 242 G C -1.630 173.205 174.900 -0.108 0.000 1.421 242 G CA -0.288 44.787 45.100 -0.042 0.000 0.902 242 G HN -0.111 nan 8.290 nan 0.000 0.501 243 V N 0.963 120.739 119.914 -0.230 0.000 2.483 243 V HA 0.504 4.623 4.120 -0.000 0.000 0.297 243 V C -1.217 174.657 176.094 -0.366 0.000 1.027 243 V CA -0.691 61.507 62.300 -0.170 0.000 0.855 243 V CB 1.316 33.048 31.823 -0.152 0.000 0.995 243 V HN 0.576 nan 8.190 nan 0.000 0.424 244 F N 4.882 124.673 119.950 -0.265 0.000 2.361 244 F HA 0.568 5.095 4.527 -0.000 0.000 0.364 244 F C 0.337 175.997 175.800 -0.233 0.000 1.120 244 F CA -0.656 57.181 58.000 -0.271 0.000 1.102 244 F CB 1.229 40.091 39.000 -0.230 0.000 1.183 244 F HN 0.291 nan 8.300 nan 0.000 0.476 245 I N 4.620 125.030 120.570 -0.267 0.000 2.301 245 I HA 0.199 4.368 4.170 -0.000 0.000 0.292 245 I C 0.063 176.157 176.117 -0.037 0.000 1.046 245 I CA -0.059 61.133 61.300 -0.180 0.000 1.282 245 I CB 0.557 38.366 38.000 -0.318 0.000 1.409 245 I HN 0.455 nan 8.210 nan 0.000 0.484 246 E N 8.126 128.326 120.200 -0.000 0.000 3.588 246 E HA 0.209 4.559 4.350 -0.000 0.000 0.213 246 E C 0.437 177.012 176.600 -0.042 0.000 1.168 246 E CA -0.028 56.372 56.400 0.001 0.000 1.254 246 E CB 0.802 30.519 29.700 0.029 0.000 1.302 246 E HN 0.697 nan 8.360 nan 0.000 0.429 247 I N -2.598 117.925 120.570 -0.080 0.000 3.884 247 I HA 0.460 4.629 4.170 -0.000 0.000 0.330 247 I C 0.728 176.748 176.117 -0.161 0.000 1.451 247 I CA -0.407 60.850 61.300 -0.071 0.000 1.165 247 I CB 0.223 38.212 38.000 -0.018 0.000 1.097 247 I HN 0.203 nan 8.210 nan 0.000 0.404 248 G N 1.421 110.001 108.800 -0.367 0.000 2.610 248 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.304 248 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.304 248 G C -0.957 173.384 174.900 -0.933 0.000 1.309 248 G CA -0.623 44.191 45.100 -0.476 0.000 0.906 248 G HN 0.265 nan 8.290 nan 0.000 0.521 249 F N -0.483 119.532 119.950 0.109 0.000 2.643 249 F HA 0.580 5.107 4.527 -0.001 0.000 0.314 249 F C -0.628 175.196 175.800 0.039 0.000 1.096 249 F CA -0.915 57.133 58.000 0.080 0.000 0.953 249 F CB 2.261 41.340 39.000 0.132 0.000 1.345 249 F HN 0.303 nan 8.300 nan 0.000 0.468 250 D N 2.965 123.466 120.400 0.170 0.000 2.441 250 D HA 0.284 4.924 4.640 -0.000 0.000 0.231 250 D C -2.528 173.731 176.300 -0.069 0.000 1.073 250 D CA -1.193 52.829 54.000 0.036 0.000 0.850 250 D CB 1.607 42.416 40.800 0.014 0.000 1.062 250 D HN 0.068 nan 8.370 nan 0.000 0.524 251 P HA 0.158 nan 4.420 nan 0.000 0.273 251 P C -2.358 174.794 177.300 -0.247 0.000 1.250 251 P CA -1.206 61.588 63.100 -0.509 0.000 0.793 251 P CB 0.124 31.206 31.700 -1.029 0.000 1.011 252 P HA 0.101 nan 4.420 nan 0.000 0.211 252 P C 0.637 177.930 177.300 -0.012 0.000 1.833 252 P CA -0.075 62.980 63.100 -0.075 0.000 0.938 252 P CB -0.647 31.001 31.700 -0.086 0.000 1.808 253 T N -0.775 113.750 114.554 -0.048 0.000 2.759 253 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 253 T C 1.265 175.980 174.700 0.026 0.000 1.042 253 T CA 1.459 63.553 62.100 -0.011 0.000 1.140 253 T CB -0.325 68.529 68.868 -0.024 0.000 0.864 253 T HN 0.240 nan 8.240 nan 0.000 0.455 254 D N 0.507 120.928 120.400 0.034 0.000 2.117 254 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 254 D C 1.705 178.038 176.300 0.055 0.000 0.982 254 D CA 0.672 54.693 54.000 0.035 0.000 0.828 254 D CB -0.442 40.377 40.800 0.032 0.000 0.967 254 D HN 0.372 nan 8.370 nan 0.000 0.464 255 F N 1.797 121.724 119.950 -0.039 0.000 2.134 255 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 255 F C 2.178 177.955 175.800 -0.037 0.000 1.097 255 F CA 1.390 59.368 58.000 -0.037 0.000 1.264 255 F CB -0.211 38.764 39.000 -0.043 0.000 1.001 255 F HN -0.074 nan 8.300 nan 0.000 0.479 256 A N 0.697 123.633 122.820 0.193 0.000 1.858 256 A HA -0.210 4.109 4.320 -0.000 0.000 0.216 256 A C 2.280 179.844 177.584 -0.033 0.000 1.190 256 A CA 1.996 54.090 52.037 0.095 0.000 0.617 256 A CB -0.766 18.291 19.000 0.095 0.000 0.827 256 A HN 0.449 nan 8.150 nan 0.000 0.443 257 K N -0.263 120.122 120.400 -0.024 0.000 2.097 257 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 257 K C 2.325 178.876 176.600 -0.082 0.000 1.049 257 K CA 1.427 57.690 56.287 -0.040 0.000 0.933 257 K CB -0.252 32.236 32.500 -0.021 0.000 0.717 257 K HN 0.482 nan 8.250 nan 0.000 0.442 258 S N 1.083 116.707 115.700 -0.127 0.000 2.474 258 S HA -0.054 4.415 4.470 -0.000 0.000 0.235 258 S C 1.082 175.546 174.600 -0.226 0.000 0.997 258 S CA 0.836 58.935 58.200 -0.168 0.000 0.949 258 S CB -0.047 63.036 63.200 -0.196 0.000 0.766 258 S HN 0.238 nan 8.310 nan 0.000 0.517 259 N N 0.343 118.876 118.700 -0.277 0.000 2.235 259 N HA 0.203 4.942 4.740 -0.000 0.000 0.231 259 N C 0.775 176.208 175.510 -0.128 0.000 1.177 259 N CA 0.560 53.458 53.050 -0.254 0.000 0.874 259 N CB 0.859 39.087 38.487 -0.433 0.000 1.097 259 N HN 0.492 nan 8.380 nan 0.000 0.518 260 G N 1.585 110.331 108.800 -0.090 0.000 2.198 260 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.260 260 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.260 260 G C -0.046 174.833 174.900 -0.035 0.000 1.025 260 G CA 0.007 45.078 45.100 -0.048 0.000 0.769 260 G HN 0.354 nan 8.290 nan 0.000 0.507 261 I N 0.640 121.188 120.570 -0.037 0.000 2.321 261 I HA 0.278 4.447 4.170 -0.000 0.000 0.291 261 I C 0.695 176.812 176.117 -0.000 0.000 0.998 261 I CA -0.723 60.567 61.300 -0.016 0.000 1.227 261 I CB 1.218 39.220 38.000 0.004 0.000 1.368 261 I HN 0.100 nan 8.210 nan 0.000 0.466 262 E N 4.386 124.586 120.200 0.001 0.000 2.414 262 E HA 0.131 4.481 4.350 -0.000 0.000 0.263 262 E C -0.171 176.444 176.600 0.026 0.000 1.000 262 E CA 0.091 56.497 56.400 0.011 0.000 0.914 262 E CB 0.834 30.540 29.700 0.009 0.000 0.948 262 E HN 0.625 nan 8.360 nan 0.000 0.444 263 T N -0.180 114.395 114.554 0.034 0.000 2.932 263 T HA 0.308 4.658 4.350 -0.000 0.000 0.289 263 T C -0.201 174.536 174.700 0.063 0.000 1.039 263 T CA -1.235 60.898 62.100 0.055 0.000 1.024 263 T CB 1.487 70.385 68.868 0.049 0.000 1.090 263 T HN 0.406 nan 8.240 nan 0.000 0.496 264 D N -0.084 120.371 120.400 0.091 0.000 2.440 264 D HA 0.148 4.788 4.640 -0.000 0.000 0.269 264 D C 1.598 177.951 176.300 0.088 0.000 1.249 264 D CA -0.050 53.999 54.000 0.081 0.000 1.055 264 D CB -0.466 40.383 40.800 0.083 0.000 1.104 264 D HN 0.650 nan 8.370 nan 0.000 0.561 265 T N -3.401 111.199 114.554 0.077 0.000 3.155 265 T HA -0.051 4.298 4.350 -0.000 0.000 0.264 265 T C 0.753 175.515 174.700 0.104 0.000 1.160 265 T CA 0.456 62.601 62.100 0.075 0.000 1.075 265 T CB -0.433 68.469 68.868 0.058 0.000 0.921 265 T HN 0.337 nan 8.240 nan 0.000 0.533 266 N N 0.653 119.446 118.700 0.155 0.000 2.220 266 N HA 0.231 4.971 4.740 -0.000 0.000 0.195 266 N C 1.482 177.153 175.510 0.269 0.000 1.123 266 N CA 0.745 53.935 53.050 0.234 0.000 0.874 266 N CB 0.897 39.555 38.487 0.285 0.000 0.995 266 N HN 0.643 nan 8.380 nan 0.000 0.498 267 G N 0.340 109.255 108.800 0.192 0.000 2.176 267 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.232 267 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.232 267 G C -0.344 174.556 174.900 0.000 0.000 0.986 267 G CA -0.263 44.880 45.100 0.071 0.000 0.643 267 G HN 0.243 nan 8.290 nan 0.000 0.522 268 Y N 0.082 120.402 120.300 0.033 0.000 2.326 268 Y HA 0.635 5.185 4.550 -0.000 0.000 0.324 268 Y C 1.539 177.448 175.900 0.016 0.000 1.291 268 Y CA -0.978 57.135 58.100 0.022 0.000 1.348 268 Y CB 0.556 39.024 38.460 0.013 0.000 1.294 268 Y HN 0.111 nan 8.280 nan 0.000 0.525 269 I N 2.658 123.314 120.570 0.143 0.000 2.587 269 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 269 I C 0.083 176.247 176.117 0.078 0.000 1.134 269 I CA -0.175 61.176 61.300 0.084 0.000 1.410 269 I CB 0.289 38.322 38.000 0.055 0.000 1.392 269 I HN 0.360 nan 8.210 nan 0.000 0.545 270 K N 7.996 128.429 120.400 0.054 0.000 2.383 270 K HA 0.330 4.650 4.320 -0.000 0.000 0.286 270 K C -0.831 175.777 176.600 0.014 0.000 1.051 270 K CA -0.248 56.060 56.287 0.035 0.000 0.974 270 K CB 0.466 32.984 32.500 0.031 0.000 0.968 270 K HN 0.411 nan 8.250 nan 0.000 0.475 271 V N 0.742 120.657 119.914 0.000 0.000 3.001 271 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 271 V C -0.485 175.601 176.094 -0.015 0.000 1.099 271 V CA -1.002 61.295 62.300 -0.005 0.000 0.989 271 V CB 1.771 33.584 31.823 -0.016 0.000 1.040 271 V HN 0.875 nan 8.190 nan 0.000 0.434 272 D N 0.470 120.880 120.400 0.015 0.000 2.539 272 D HA 0.204 4.844 4.640 -0.000 0.000 0.280 272 D C 1.108 177.388 176.300 -0.033 0.000 1.208 272 D CA 0.153 54.164 54.000 0.017 0.000 1.088 272 D CB 0.597 41.446 40.800 0.081 0.000 1.149 272 D HN 0.822 nan 8.370 nan 0.000 0.596 273 E N -0.849 119.326 120.200 -0.041 0.000 2.085 273 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 273 E C 0.565 176.956 176.600 -0.349 0.000 0.994 273 E CA 1.030 57.293 56.400 -0.229 0.000 0.801 273 E CB -0.200 29.359 29.700 -0.235 0.000 0.743 273 E HN 0.563 nan 8.360 nan 0.000 0.453 274 W N 0.303 121.580 121.300 -0.039 0.000 3.364 274 W HA 0.275 4.935 4.660 -0.000 0.000 0.397 274 W C -0.005 176.516 176.519 0.004 0.000 1.107 274 W CA -0.324 57.006 57.345 -0.025 0.000 1.892 274 W CB 0.277 29.738 29.460 0.002 0.000 1.027 274 W HN 0.028 nan 8.180 nan 0.000 0.761 275 M N -0.433 119.223 119.600 0.094 0.000 2.751 275 M HA -0.274 4.205 4.480 -0.000 0.000 0.199 275 M C -0.157 176.288 176.300 0.242 0.000 0.550 275 M CA 1.133 56.492 55.300 0.100 0.000 0.640 275 M CB -2.535 30.102 32.600 0.062 0.000 2.351 275 M HN 0.201 nan 8.290 nan 0.000 0.613 276 R N 0.694 121.344 120.500 0.251 0.000 2.308 276 R HA 0.503 4.843 4.340 -0.000 0.000 0.305 276 R C 1.175 177.487 176.300 0.021 0.000 1.053 276 R CA 0.261 56.478 56.100 0.195 0.000 0.957 276 R CB 0.999 31.415 30.300 0.193 0.000 1.022 276 R HN 0.427 nan 8.270 nan 0.000 0.461 277 T N -1.677 112.816 114.554 -0.103 0.000 2.852 277 T HA 0.061 4.411 4.350 -0.000 0.000 0.281 277 T C 1.504 176.150 174.700 -0.090 0.000 0.993 277 T CA -0.323 61.726 62.100 -0.085 0.000 0.933 277 T CB 1.247 70.049 68.868 -0.110 0.000 1.187 277 T HN 0.552 nan 8.240 nan 0.000 0.559 278 S N -0.813 114.853 115.700 -0.057 0.000 2.447 278 S HA 0.027 4.497 4.470 -0.000 0.000 0.233 278 S C 0.722 175.288 174.600 -0.056 0.000 1.006 278 S CA -0.030 58.146 58.200 -0.040 0.000 0.957 278 S CB -0.587 62.602 63.200 -0.019 0.000 0.773 278 S HN 0.578 nan 8.310 nan 0.000 0.507 279 V N 4.196 124.055 119.914 -0.091 0.000 2.368 279 V HA 0.352 4.471 4.120 -0.000 0.000 0.266 279 V C -2.407 173.596 176.094 -0.151 0.000 1.045 279 V CA -2.130 60.125 62.300 -0.074 0.000 0.899 279 V CB 0.661 32.459 31.823 -0.042 0.000 1.006 279 V HN 0.167 nan 8.190 nan 0.000 0.470 280 P HA 0.126 nan 4.420 nan 0.000 0.261 280 P C 1.042 178.166 177.300 -0.294 0.000 1.173 280 P CA 1.569 64.590 63.100 -0.133 0.000 0.760 280 P CB 0.494 32.234 31.700 0.067 0.000 0.783 281 G N 1.224 109.428 108.800 -0.994 0.000 2.176 281 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.253 281 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.253 281 G C -0.025 174.355 174.900 -0.867 0.000 0.979 281 G CA -0.086 44.315 45.100 -1.165 0.000 0.641 281 G HN 0.541 nan 8.290 nan 0.000 0.530 282 V N 1.157 120.474 119.914 -0.995 0.000 2.448 282 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 282 V C -0.195 175.330 176.094 -0.948 0.000 1.025 282 V CA -0.727 61.097 62.300 -0.793 0.000 0.859 282 V CB 1.279 32.804 31.823 -0.496 0.000 0.988 282 V HN 0.237 nan 8.190 nan 0.000 0.431 283 F N 2.081 121.946 119.950 -0.142 0.000 2.618 283 F HA 0.935 5.462 4.527 -0.001 0.000 0.332 283 F C 0.350 176.106 175.800 -0.073 0.000 1.061 283 F CA -0.796 57.153 58.000 -0.084 0.000 0.974 283 F CB 2.024 40.989 39.000 -0.057 0.000 1.310 283 F HN 0.582 nan 8.300 nan 0.000 0.491 284 A N 0.494 123.389 122.820 0.124 0.000 2.572 284 A HA 0.958 5.278 4.320 -0.000 0.000 0.295 284 A C -1.716 175.878 177.584 0.017 0.000 1.072 284 A CA -0.452 51.607 52.037 0.037 0.000 0.691 284 A CB 1.495 20.499 19.000 0.007 0.000 1.291 284 A HN 1.303 nan 8.150 nan 0.000 0.404 285 A N 0.142 122.953 122.820 -0.014 0.000 2.556 285 A HA 1.022 5.342 4.320 -0.000 0.000 0.294 285 A C 0.467 178.033 177.584 -0.030 0.000 1.091 285 A CA 0.303 52.321 52.037 -0.030 0.000 0.704 285 A CB 0.911 19.889 19.000 -0.037 0.000 1.300 285 A HN 2.947 nan 8.150 nan 0.000 0.406 286 G N 0.788 109.576 108.800 -0.020 0.000 2.632 286 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.224 286 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.224 286 G C 0.135 175.036 174.900 0.002 0.000 1.341 286 G CA 0.537 45.633 45.100 -0.007 0.000 0.880 286 G HN 0.848 nan 8.290 nan 0.000 0.566 287 D N -0.284 120.111 120.400 -0.009 0.000 2.228 287 D HA -0.167 4.472 4.640 -0.000 0.000 0.203 287 D C 2.581 178.948 176.300 0.111 0.000 0.988 287 D CA 2.267 56.270 54.000 0.005 0.000 0.864 287 D CB -0.679 40.087 40.800 -0.056 0.000 0.928 287 D HN 1.023 nan 8.370 nan 0.000 0.469 288 C N -0.058 119.275 119.300 0.055 0.000 2.472 288 C HA 0.102 4.562 4.460 -0.000 0.000 0.278 288 C C 1.468 176.556 174.990 0.163 0.000 1.447 288 C CA 0.129 59.186 59.018 0.065 0.000 1.773 288 C CB -1.680 26.033 27.740 -0.045 0.000 1.793 288 C HN 0.276 nan 8.230 nan 0.000 0.544 289 T N -1.035 113.600 114.554 0.136 0.000 2.897 289 T HA 0.474 4.824 4.350 -0.000 0.000 0.278 289 T C 0.967 175.717 174.700 0.083 0.000 0.981 289 T CA 0.408 62.567 62.100 0.099 0.000 0.973 289 T CB 1.379 70.247 68.868 0.000 0.000 1.092 289 T HN 0.546 nan 8.240 nan 0.000 0.543 290 S N -0.297 115.418 115.700 0.025 0.000 2.562 290 S HA 0.320 4.790 4.470 -0.000 0.000 0.221 290 S C 1.047 175.579 174.600 -0.113 0.000 0.975 290 S CA -0.220 57.952 58.200 -0.047 0.000 0.918 290 S CB -0.616 62.580 63.200 -0.006 0.000 0.772 290 S HN 1.108 nan 8.310 nan 0.000 0.531 291 A N 1.360 124.094 122.820 -0.142 0.000 2.366 291 A HA 0.479 4.799 4.320 -0.000 0.000 0.272 291 A C 0.222 177.751 177.584 -0.092 0.000 1.135 291 A CA -0.523 51.358 52.037 -0.260 0.000 0.804 291 A CB -0.596 18.119 19.000 -0.475 0.000 1.064 291 A HN 0.539 nan 8.150 nan 0.000 0.499 292 W N 1.265 122.546 121.300 -0.031 0.000 5.963 292 W HA -0.158 4.502 4.660 -0.000 0.000 0.400 292 W C 0.101 176.607 176.519 -0.021 0.000 1.530 292 W CA 0.227 57.580 57.345 0.013 0.000 1.004 292 W CB -1.762 27.758 29.460 0.100 0.000 2.706 292 W HN 0.688 nan 8.180 nan 0.000 1.495 293 L N 0.796 122.059 121.223 0.067 0.000 2.525 293 L HA 0.346 4.686 4.340 -0.000 0.000 0.278 293 L C 1.568 178.439 176.870 0.001 0.000 1.218 293 L CA 2.140 56.910 54.840 -0.117 0.000 0.878 293 L CB 0.399 42.310 42.059 -0.246 0.000 1.127 293 L HN 0.502 nan 8.230 nan 0.000 0.492 294 G N 4.327 113.112 108.800 -0.026 0.000 3.400 294 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.209 294 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.209 294 G C -0.010 174.974 174.900 0.140 0.000 1.411 294 G CA 0.060 45.209 45.100 0.082 0.000 0.917 294 G HN 0.515 nan 8.290 nan 0.000 0.570 295 F N 5.261 125.208 119.950 -0.005 0.000 2.600 295 F HA 0.601 5.127 4.527 -0.000 0.000 0.345 295 F C 0.961 176.756 175.800 -0.007 0.000 1.271 295 F CA -0.571 57.419 58.000 -0.017 0.000 1.138 295 F CB -0.133 38.830 39.000 -0.062 0.000 1.449 295 F HN 0.146 nan 8.300 nan 0.000 0.645 296 R N 4.933 125.288 120.500 -0.241 0.000 2.247 296 R HA 0.356 4.696 4.340 -0.000 0.000 0.329 296 R C -0.444 175.653 176.300 -0.338 0.000 1.014 296 R CA -0.573 55.369 56.100 -0.264 0.000 0.907 296 R CB 1.024 31.186 30.300 -0.230 0.000 1.146 296 R HN 0.486 nan 8.270 nan 0.000 0.499 297 Q N 1.146 120.713 119.800 -0.387 0.000 2.484 297 Q HA 0.226 4.566 4.340 -0.000 0.000 0.285 297 Q C 0.985 176.930 176.000 -0.092 0.000 1.097 297 Q CA -0.718 54.910 55.803 -0.292 0.000 0.802 297 Q CB 2.116 30.552 28.738 -0.502 0.000 1.444 297 Q HN 0.211 nan 8.270 nan 0.000 0.429 298 V N 0.731 120.659 119.914 0.023 0.000 2.295 298 V HA -0.222 3.897 4.120 -0.000 0.000 0.246 298 V C 2.107 178.339 176.094 0.230 0.000 1.049 298 V CA 1.856 64.239 62.300 0.137 0.000 1.024 298 V CB -0.480 31.450 31.823 0.178 0.000 0.648 298 V HN 0.705 nan 8.190 nan 0.000 0.447 299 I N 1.218 121.953 120.570 0.275 0.000 2.163 299 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 299 I C 2.663 178.851 176.117 0.118 0.000 1.085 299 I CA 2.613 64.039 61.300 0.211 0.000 1.347 299 I CB -0.592 37.425 38.000 0.029 0.000 1.044 299 I HN 0.565 nan 8.210 nan 0.000 0.408 300 T N -1.204 113.390 114.554 0.067 0.000 2.821 300 T HA -0.022 4.327 4.350 -0.000 0.000 0.267 300 T C 1.973 176.780 174.700 0.178 0.000 1.046 300 T CA 0.974 63.176 62.100 0.171 0.000 1.139 300 T CB -1.009 67.962 68.868 0.172 0.000 0.871 300 T HN 0.353 nan 8.240 nan 0.000 0.454 301 A N 1.278 124.156 122.820 0.097 0.000 1.898 301 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 301 A C 2.619 180.225 177.584 0.036 0.000 1.181 301 A CA 1.309 53.380 52.037 0.058 0.000 0.620 301 A CB -1.051 17.969 19.000 0.034 0.000 0.819 301 A HN 0.380 nan 8.150 nan 0.000 0.442 302 V N 0.007 119.956 119.914 0.058 0.000 2.332 302 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 302 V C 3.037 179.113 176.094 -0.030 0.000 1.055 302 V CA 2.010 64.316 62.300 0.010 0.000 1.038 302 V CB -1.233 30.635 31.823 0.076 0.000 0.651 302 V HN 0.607 nan 8.190 nan 0.000 0.450 303 A N -0.890 121.935 122.820 0.008 0.000 1.898 303 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 303 A C 2.172 179.707 177.584 -0.082 0.000 1.181 303 A CA 1.702 53.714 52.037 -0.042 0.000 0.620 303 A CB -0.458 18.569 19.000 0.045 0.000 0.819 303 A HN 0.616 nan 8.150 nan 0.000 0.442 304 Q N -0.690 119.094 119.800 -0.027 0.000 2.170 304 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 304 Q C 2.113 178.053 176.000 -0.101 0.000 0.976 304 Q CA 1.032 56.783 55.803 -0.086 0.000 0.858 304 Q CB -0.373 28.322 28.738 -0.072 0.000 0.907 304 Q HN 0.699 nan 8.270 nan 0.000 0.433 305 G N 0.724 109.468 108.800 -0.093 0.000 2.402 305 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 305 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 305 G C 1.482 176.291 174.900 -0.152 0.000 1.162 305 G CA 0.754 45.797 45.100 -0.095 0.000 0.777 305 G HN 0.412 nan 8.290 nan 0.000 0.539 306 A N 0.143 122.781 122.820 -0.303 0.000 1.933 306 A HA 0.086 4.405 4.320 -0.000 0.000 0.218 306 A C 2.593 179.965 177.584 -0.353 0.000 1.175 306 A CA 1.796 53.432 52.037 -0.668 0.000 0.628 306 A CB -0.559 17.685 19.000 -1.259 0.000 0.814 306 A HN 0.246 nan 8.150 nan 0.000 0.444 307 V N -0.233 119.550 119.914 -0.218 0.000 2.307 307 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 307 V C 3.060 179.144 176.094 -0.018 0.000 1.045 307 V CA 1.843 64.098 62.300 -0.074 0.000 1.024 307 V CB -1.211 30.527 31.823 -0.142 0.000 0.651 307 V HN 0.607 nan 8.190 nan 0.000 0.449 308 A N 0.099 122.884 122.820 -0.058 0.000 1.908 308 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 308 A C 2.409 179.891 177.584 -0.171 0.000 1.181 308 A CA 2.156 54.149 52.037 -0.073 0.000 0.627 308 A CB -0.787 18.212 19.000 -0.003 0.000 0.818 308 A HN 0.578 nan 8.150 nan 0.000 0.445 309 A N -1.213 121.577 122.820 -0.050 0.000 1.972 309 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 309 A C 2.270 179.901 177.584 0.079 0.000 1.169 309 A CA 2.212 54.278 52.037 0.049 0.000 0.635 309 A CB -1.081 18.029 19.000 0.183 0.000 0.810 309 A HN 0.432 nan 8.150 nan 0.000 0.446 310 T N -0.367 114.249 114.554 0.104 0.000 2.857 310 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 310 T C 2.223 176.862 174.700 -0.103 0.000 1.048 310 T CA 1.537 63.675 62.100 0.064 0.000 1.139 310 T CB -0.197 68.806 68.868 0.225 0.000 0.874 310 T HN 0.456 nan 8.240 nan 0.000 0.455 311 S N 1.227 116.806 115.700 -0.201 0.000 2.402 311 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 311 S C 2.493 176.664 174.600 -0.715 0.000 1.021 311 S CA 0.843 58.807 58.200 -0.394 0.000 0.974 311 S CB -0.352 62.614 63.200 -0.389 0.000 0.800 311 S HN 0.572 nan 8.310 nan 0.000 0.484 312 A N 0.206 122.490 122.820 -0.894 0.000 1.968 312 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 312 A C 1.906 179.461 177.584 -0.047 0.000 1.169 312 A CA 1.166 52.891 52.037 -0.520 0.000 0.638 312 A CB -0.771 18.080 19.000 -0.248 0.000 0.812 312 A HN 0.593 nan 8.150 nan 0.000 0.446 313 Y N 0.687 120.845 120.300 -0.236 0.000 2.200 313 Y HA -0.149 4.400 4.550 -0.000 0.000 0.290 313 Y C 2.370 178.159 175.900 -0.185 0.000 1.137 313 Y CA 1.900 59.850 58.100 -0.251 0.000 1.163 313 Y CB -0.279 37.780 38.460 -0.668 0.000 0.988 313 Y HN 0.246 nan 8.280 nan 0.000 0.518 314 R N -1.428 118.918 120.500 -0.257 0.000 2.115 314 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 314 R C 2.078 178.294 176.300 -0.141 0.000 1.111 314 R CA 1.606 57.540 56.100 -0.276 0.000 0.976 314 R CB -0.696 29.500 30.300 -0.173 0.000 0.870 314 R HN 0.492 nan 8.270 nan 0.000 0.445 315 Y N 0.791 121.027 120.300 -0.106 0.000 2.220 315 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 315 Y C 2.009 177.909 175.900 0.001 0.000 1.129 315 Y CA 1.140 59.262 58.100 0.037 0.000 1.161 315 Y CB -0.018 38.620 38.460 0.298 0.000 0.997 315 Y HN -0.252 nan 8.280 nan 0.000 0.522 316 V N 0.045 120.005 119.914 0.077 0.000 2.379 316 V HA -0.270 3.849 4.120 -0.000 0.000 0.245 316 V C 2.547 178.546 176.094 -0.158 0.000 1.044 316 V CA 2.354 64.650 62.300 -0.007 0.000 1.036 316 V CB -1.243 30.649 31.823 0.115 0.000 0.664 316 V HN 0.679 nan 8.190 nan 0.000 0.453 317 T N -1.725 112.663 114.554 -0.277 0.000 2.821 317 T HA -0.196 4.153 4.350 -0.000 0.000 0.267 317 T C 1.633 176.187 174.700 -0.243 0.000 1.046 317 T CA 1.625 63.537 62.100 -0.314 0.000 1.139 317 T CB -0.352 68.165 68.868 -0.585 0.000 0.871 317 T HN 0.557 nan 8.240 nan 0.000 0.454 318 E N 0.976 121.024 120.200 -0.253 0.000 2.152 318 E HA 0.064 4.414 4.350 -0.000 0.000 0.192 318 E C 1.285 177.757 176.600 -0.214 0.000 0.983 318 E CA 0.355 56.630 56.400 -0.209 0.000 0.818 318 E CB 0.073 29.658 29.700 -0.193 0.000 0.758 318 E HN 0.580 nan 8.360 nan 0.000 0.467 319 K N 0.000 120.233 120.400 -0.279 0.000 2.780 319 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 319 K CA 0.000 56.125 56.287 -0.270 0.000 0.838 319 K CB 0.000 32.284 32.500 -0.359 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543