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 3cvz_1_B DATA FIRST_RESID 8 DATA SEQUENCE YTVVKNDWKK AVKQLQDGLK DNSIGKITVS FNDGVVGEVA PKSANKKADR DATA SEQUENCE DAAAEKLYNL VNTQLDKLGD GDYVDFSVDY NLENKIITNQ ADAEAIVTKL DATA SEQUENCE NSLNEKTLID IATKDTFGMV SKTQDSEGKN VAATKALKVK DVATFGLKSG DATA SEQUENCE GSEDTGYVVE MKAGAVEDKY GKVGDSTAGI AINLPSTGLE YAGKGTTIDF DATA SEQUENCE NKTLKVDVTG GSTPSAVAVS GFVTKDDTDL AKSGTINVRV IN 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.913 175.900 0.022 0.000 1.272 8 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 8 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 9 T N 0.634 114.958 114.554 -0.383 0.000 3.003 9 T HA 0.578 4.915 4.350 -0.022 0.000 0.354 9 T C -2.134 172.223 174.700 -0.571 0.000 1.651 9 T CA 0.043 61.929 62.100 -0.358 0.000 1.103 9 T CB 1.749 70.524 68.868 -0.155 0.000 1.450 9 T HN 1.308 nan 8.240 nan 0.000 0.484 10 V N 3.208 122.955 119.914 -0.278 0.000 2.925 10 V HA 0.831 4.938 4.120 -0.022 0.000 0.311 10 V C -0.287 175.780 176.094 -0.045 0.000 1.104 10 V CA -0.537 61.651 62.300 -0.187 0.000 0.954 10 V CB 1.883 33.630 31.823 -0.127 0.000 1.022 10 V HN 0.856 nan 8.190 nan 0.000 0.427 11 V N 4.733 124.633 119.914 -0.024 0.000 3.625 11 V HA 0.095 4.202 4.120 -0.022 0.000 0.302 11 V C 1.804 177.948 176.094 0.083 0.000 1.112 11 V CA 0.838 63.151 62.300 0.022 0.000 1.173 11 V CB 0.090 31.924 31.823 0.018 0.000 1.096 11 V HN 1.126 nan 8.190 nan 0.000 0.486 12 K N 0.958 121.413 120.400 0.092 0.000 2.097 12 K HA -0.191 4.115 4.320 -0.022 0.000 0.206 12 K C 1.781 178.535 176.600 0.257 0.000 1.049 12 K CA 1.839 58.214 56.287 0.147 0.000 0.933 12 K CB -0.191 32.358 32.500 0.082 0.000 0.717 12 K HN 0.671 nan 8.250 nan 0.000 0.442 13 N N 1.532 120.324 118.700 0.153 0.000 2.149 13 N HA -0.125 4.602 4.740 -0.022 0.000 0.188 13 N C 0.224 175.770 175.510 0.059 0.000 1.019 13 N CA 1.288 54.411 53.050 0.121 0.000 0.857 13 N CB -0.106 38.414 38.487 0.054 0.000 0.997 13 N HN 0.268 nan 8.380 nan 0.000 0.426 14 D N -0.093 120.336 120.400 0.048 0.000 2.538 14 D HA -0.018 4.609 4.640 -0.022 0.000 0.234 14 D C 1.474 177.781 176.300 0.011 0.000 1.191 14 D CA -0.217 53.770 54.000 -0.021 0.000 0.828 14 D CB -0.525 40.264 40.800 -0.020 0.000 0.981 14 D HN 0.547 nan 8.370 nan 0.000 0.490 15 W N 1.232 122.525 121.300 -0.011 0.000 2.409 15 W HA 0.001 4.649 4.660 -0.019 0.000 0.299 15 W C 1.203 177.697 176.519 -0.041 0.000 1.203 15 W CA 0.199 57.541 57.345 -0.006 0.000 1.298 15 W CB -0.499 28.971 29.460 0.017 0.000 1.127 15 W HN -0.143 nan 8.180 nan 0.000 0.528 16 K N 0.891 120.547 120.400 -1.241 0.000 2.147 16 K HA -0.145 4.162 4.320 -0.022 0.000 0.205 16 K C 2.197 178.513 176.600 -0.474 0.000 1.049 16 K CA 1.585 57.152 56.287 -1.200 0.000 0.936 16 K CB -0.082 31.727 32.500 -1.151 0.000 0.722 16 K HN 0.095 nan 8.250 nan 0.000 0.446 17 K N 0.328 120.541 120.400 -0.312 0.000 2.007 17 K HA -0.065 4.242 4.320 -0.022 0.000 0.206 17 K C 2.252 178.789 176.600 -0.106 0.000 1.047 17 K CA 1.176 57.367 56.287 -0.160 0.000 0.937 17 K CB -0.259 32.176 32.500 -0.108 0.000 0.718 17 K HN 0.073 nan 8.250 nan 0.000 0.438 18 A N 1.370 124.146 122.820 -0.073 0.000 1.972 18 A HA -0.107 4.200 4.320 -0.022 0.000 0.219 18 A C 2.452 179.961 177.584 -0.125 0.000 1.169 18 A CA 1.345 53.354 52.037 -0.047 0.000 0.635 18 A CB -0.620 18.385 19.000 0.008 0.000 0.810 18 A HN 0.073 nan 8.150 nan 0.000 0.446 19 V N -0.015 119.822 119.914 -0.129 0.000 2.427 19 V HA -0.223 3.884 4.120 -0.022 0.000 0.248 19 V C 2.362 178.397 176.094 -0.097 0.000 1.051 19 V CA 2.218 64.425 62.300 -0.155 0.000 1.048 19 V CB -0.515 31.284 31.823 -0.039 0.000 0.666 19 V HN 0.557 nan 8.190 nan 0.000 0.456 20 K N -0.549 119.804 120.400 -0.078 0.000 2.211 20 K HA -0.196 4.111 4.320 -0.022 0.000 0.203 20 K C 2.171 178.746 176.600 -0.041 0.000 1.050 20 K CA 1.094 57.361 56.287 -0.034 0.000 0.945 20 K CB -0.093 32.384 32.500 -0.039 0.000 0.732 20 K HN 0.495 nan 8.250 nan 0.000 0.451 21 Q N 1.115 120.877 119.800 -0.064 0.000 1.967 21 Q HA -0.164 4.163 4.340 -0.022 0.000 0.202 21 Q C 2.121 178.082 176.000 -0.065 0.000 0.985 21 Q CA 1.478 57.246 55.803 -0.058 0.000 0.839 21 Q CB -0.115 28.589 28.738 -0.056 0.000 0.906 21 Q HN 0.234 nan 8.270 nan 0.000 0.423 22 L N 0.486 121.649 121.223 -0.100 0.000 2.021 22 L HA -0.304 4.023 4.340 -0.022 0.000 0.215 22 L C 2.652 179.497 176.870 -0.042 0.000 1.074 22 L CA 1.697 56.480 54.840 -0.096 0.000 0.760 22 L CB -0.796 41.148 42.059 -0.192 0.000 0.889 22 L HN 0.327 nan 8.230 nan 0.000 0.433 23 Q N 0.108 119.891 119.800 -0.027 0.000 2.014 23 Q HA -0.253 4.074 4.340 -0.022 0.000 0.207 23 Q C 2.064 178.069 176.000 0.008 0.000 0.993 23 Q CA 2.012 57.824 55.803 0.014 0.000 0.850 23 Q CB -0.312 28.451 28.738 0.042 0.000 0.916 23 Q HN 0.528 nan 8.270 nan 0.000 0.417 24 D N -0.389 120.009 120.400 -0.003 0.000 2.133 24 D HA -0.149 4.478 4.640 -0.022 0.000 0.195 24 D C 1.827 178.125 176.300 -0.003 0.000 0.997 24 D CA 1.569 55.568 54.000 -0.003 0.000 0.840 24 D CB -0.437 40.357 40.800 -0.011 0.000 0.947 24 D HN 0.437 nan 8.370 nan 0.000 0.452 25 G N 0.316 109.109 108.800 -0.011 0.000 2.484 25 G HA2 -0.118 3.829 3.960 -0.022 0.000 0.218 25 G HA3 -0.118 3.829 3.960 -0.022 0.000 0.218 25 G C 1.824 176.733 174.900 0.015 0.000 1.130 25 G CA 0.002 45.099 45.100 -0.004 0.000 0.784 25 G HN 0.231 nan 8.290 nan 0.000 0.543 26 L N -0.320 120.913 121.223 0.016 0.000 2.109 26 L HA 0.053 4.380 4.340 -0.022 0.000 0.207 26 L C 2.831 179.713 176.870 0.020 0.000 1.086 26 L CA 0.952 55.807 54.840 0.025 0.000 0.760 26 L CB -0.126 41.952 42.059 0.031 0.000 0.910 26 L HN 0.120 nan 8.230 nan 0.000 0.437 27 K N -0.025 120.385 120.400 0.017 0.000 2.288 27 K HA -0.138 4.169 4.320 -0.022 0.000 0.201 27 K C 0.929 177.536 176.600 0.012 0.000 1.048 27 K CA 1.340 57.637 56.287 0.015 0.000 0.956 27 K CB -0.032 32.478 32.500 0.016 0.000 0.746 27 K HN 0.422 nan 8.250 nan 0.000 0.461 28 D N -1.587 118.819 120.400 0.011 0.000 2.395 28 D HA -0.006 4.621 4.640 -0.022 0.000 0.213 28 D C 0.061 176.363 176.300 0.004 0.000 1.110 28 D CA -0.208 53.796 54.000 0.007 0.000 0.835 28 D CB 0.146 40.951 40.800 0.007 0.000 0.965 28 D HN -0.080 nan 8.370 nan 0.000 0.505 29 N N -0.726 117.979 118.700 0.010 0.000 2.901 29 N HA -0.227 4.500 4.740 -0.022 0.000 0.248 29 N C 0.644 176.166 175.510 0.020 0.000 1.044 29 N CA 1.054 54.109 53.050 0.009 0.000 0.847 29 N CB -1.515 36.968 38.487 -0.007 0.000 1.127 29 N HN 0.294 nan 8.380 nan 0.000 0.562 30 S N -0.557 115.164 115.700 0.036 0.000 2.317 30 S HA 0.130 4.587 4.470 -0.022 0.000 0.212 30 S C 1.127 175.788 174.600 0.102 0.000 1.030 30 S CA 0.532 58.776 58.200 0.074 0.000 0.970 30 S CB -0.203 63.049 63.200 0.087 0.000 0.928 30 S HN 0.354 nan 8.310 nan 0.000 0.451 31 I N 3.131 123.760 120.570 0.098 0.000 2.769 31 I HA 0.075 4.232 4.170 -0.022 0.000 0.285 31 I C 1.565 177.725 176.117 0.072 0.000 1.173 31 I CA -0.003 61.362 61.300 0.109 0.000 1.389 31 I CB 0.202 38.246 38.000 0.074 0.000 1.404 31 I HN 0.442 nan 8.210 nan 0.000 0.544 32 G N 6.277 115.117 108.800 0.067 0.000 2.777 32 G HA2 -0.005 3.942 3.960 -0.022 0.000 0.211 32 G HA3 -0.005 3.942 3.960 -0.022 0.000 0.211 32 G C 0.517 175.441 174.900 0.039 0.000 1.149 32 G CA 0.156 45.279 45.100 0.038 0.000 0.785 32 G HN 0.628 nan 8.290 nan 0.000 0.536 33 K N -0.241 120.192 120.400 0.055 0.000 2.622 33 K HA 0.306 4.612 4.320 -0.022 0.000 0.263 33 K C -1.675 174.969 176.600 0.072 0.000 0.947 33 K CA -0.658 55.661 56.287 0.053 0.000 0.885 33 K CB 0.953 33.477 32.500 0.039 0.000 1.362 33 K HN -0.007 nan 8.250 nan 0.000 0.413 34 I N 1.177 121.793 120.570 0.076 0.000 3.100 34 I HA 0.529 4.686 4.170 -0.022 0.000 0.312 34 I C -0.436 175.730 176.117 0.082 0.000 1.063 34 I CA -1.124 60.237 61.300 0.102 0.000 1.031 34 I CB 2.428 40.509 38.000 0.136 0.000 1.243 34 I HN 0.574 nan 8.210 nan 0.000 0.483 35 T N 1.966 116.574 114.554 0.090 0.000 3.237 35 T HA 0.362 4.699 4.350 -0.022 0.000 0.319 35 T C -0.702 173.998 174.700 0.001 0.000 1.037 35 T CA -0.427 61.693 62.100 0.034 0.000 1.048 35 T CB 1.827 70.704 68.868 0.016 0.000 1.081 35 T HN 0.183 nan 8.240 nan 0.000 0.455 36 V N 2.567 122.426 119.914 -0.091 0.000 2.539 36 V HA 0.701 4.808 4.120 -0.022 0.000 0.292 36 V C 0.211 176.104 176.094 -0.334 0.000 1.045 36 V CA -0.480 61.656 62.300 -0.274 0.000 0.945 36 V CB 1.789 33.381 31.823 -0.385 0.000 0.993 36 V HN 0.934 nan 8.190 nan 0.000 0.464 37 S N 3.760 119.251 115.700 -0.348 0.000 2.594 37 S HA 0.654 5.111 4.470 -0.022 0.000 0.296 37 S C -1.035 173.480 174.600 -0.141 0.000 1.124 37 S CA -0.360 57.701 58.200 -0.232 0.000 1.011 37 S CB 0.839 64.000 63.200 -0.066 0.000 1.016 37 S HN 0.432 nan 8.310 nan 0.000 0.485 38 F N 3.517 123.369 119.950 -0.164 0.000 2.350 38 F HA 0.380 4.903 4.527 -0.007 0.000 0.365 38 F C 0.789 176.429 175.800 -0.266 0.000 1.122 38 F CA -1.484 56.383 58.000 -0.222 0.000 1.139 38 F CB -0.373 38.508 39.000 -0.198 0.000 1.220 38 F HN 0.519 nan 8.300 nan 0.000 0.499 39 N N 2.537 121.062 118.700 -0.293 0.000 2.725 39 N HA -0.239 4.488 4.740 -0.022 0.000 0.251 39 N C -0.212 175.279 175.510 -0.032 0.000 1.031 39 N CA 1.176 53.902 53.050 -0.541 0.000 0.720 39 N CB -1.194 36.994 38.487 -0.499 0.000 0.930 39 N HN 0.613 nan 8.380 nan 0.000 0.543 40 D N -3.783 116.697 120.400 0.134 0.000 3.077 40 D HA -0.157 4.470 4.640 -0.022 0.000 0.217 40 D C 0.664 176.982 176.300 0.029 0.000 1.162 40 D CA 1.863 55.926 54.000 0.105 0.000 0.943 40 D CB -1.350 39.529 40.800 0.132 0.000 1.122 40 D HN 0.693 nan 8.370 nan 0.000 0.413 41 G N 0.606 109.407 108.800 0.001 0.000 2.571 41 G HA2 0.425 4.372 3.960 -0.022 0.000 0.327 41 G HA3 0.425 4.372 3.960 -0.022 0.000 0.327 41 G C 0.301 175.161 174.900 -0.067 0.000 1.008 41 G CA -0.354 44.733 45.100 -0.021 0.000 1.136 41 G HN 0.221 nan 8.290 nan 0.000 0.444 42 V N 3.276 123.152 119.914 -0.064 0.000 2.625 42 V HA -0.095 4.012 4.120 -0.022 0.000 0.305 42 V C 1.258 177.269 176.094 -0.139 0.000 1.055 42 V CA 0.800 63.042 62.300 -0.098 0.000 1.209 42 V CB 1.092 32.879 31.823 -0.059 0.000 0.877 42 V HN 0.490 nan 8.190 nan 0.000 0.489 43 V N 5.444 125.221 119.914 -0.228 0.000 3.379 43 V HA 0.562 4.669 4.120 -0.022 0.000 0.249 43 V C 0.849 176.829 176.094 -0.189 0.000 1.184 43 V CA 1.090 63.221 62.300 -0.282 0.000 1.106 43 V CB 0.131 31.581 31.823 -0.621 0.000 0.826 43 V HN 1.165 nan 8.190 nan 0.000 0.465 44 G N 0.743 109.452 108.800 -0.153 0.000 2.341 44 G HA2 0.387 4.334 3.960 -0.022 0.000 0.293 44 G HA3 0.387 4.334 3.960 -0.022 0.000 0.293 44 G C -1.642 173.225 174.900 -0.055 0.000 1.298 44 G CA -0.129 44.918 45.100 -0.088 0.000 0.868 44 G HN 0.335 nan 8.290 nan 0.000 0.540 45 E N -0.876 119.311 120.200 -0.022 0.000 2.281 45 E HA 0.579 4.916 4.350 -0.022 0.000 0.266 45 E C -1.502 175.111 176.600 0.021 0.000 0.893 45 E CA -0.884 55.519 56.400 0.005 0.000 0.798 45 E CB 2.235 31.938 29.700 0.005 0.000 1.245 45 E HN 0.435 nan 8.360 nan 0.000 0.410 46 V N 2.424 122.363 119.914 0.041 0.000 2.439 46 V HA 0.811 4.918 4.120 -0.022 0.000 0.282 46 V C -0.163 175.957 176.094 0.045 0.000 1.039 46 V CA 0.075 62.404 62.300 0.048 0.000 0.913 46 V CB 0.988 32.853 31.823 0.070 0.000 0.983 46 V HN 0.889 nan 8.190 nan 0.000 0.460 47 A N 6.600 129.441 122.820 0.036 0.000 2.589 47 A HA 0.865 5.172 4.320 -0.022 0.000 0.296 47 A C -3.136 174.463 177.584 0.025 0.000 1.062 47 A CA -1.342 50.714 52.037 0.031 0.000 0.686 47 A CB 1.753 20.769 19.000 0.026 0.000 1.282 47 A HN 0.617 nan 8.150 nan 0.000 0.404 48 P HA 0.251 nan 4.420 nan 0.000 0.271 48 P C 0.487 177.795 177.300 0.013 0.000 1.216 48 P CA -0.171 62.940 63.100 0.018 0.000 0.776 48 P CB 0.720 32.428 31.700 0.014 0.000 0.881 49 K N 0.410 120.816 120.400 0.011 0.000 2.032 49 K HA -0.043 4.264 4.320 -0.022 0.000 0.209 49 K C 0.784 177.387 176.600 0.004 0.000 1.048 49 K CA 1.358 57.650 56.287 0.007 0.000 0.927 49 K CB -0.125 32.379 32.500 0.007 0.000 0.712 49 K HN 0.370 nan 8.250 nan 0.000 0.441 50 S N -1.483 114.219 115.700 0.002 0.000 2.647 50 S HA 0.464 4.921 4.470 -0.022 0.000 0.300 50 S C 0.051 174.650 174.600 -0.002 0.000 1.129 50 S CA -0.620 57.579 58.200 -0.001 0.000 1.029 50 S CB 1.739 64.937 63.200 -0.003 0.000 1.007 50 S HN 0.248 nan 8.310 nan 0.000 0.484 51 A N 4.146 126.963 122.820 -0.004 0.000 2.066 51 A HA -0.011 4.296 4.320 -0.022 0.000 0.218 51 A C 1.317 178.894 177.584 -0.012 0.000 1.157 51 A CA 1.408 53.442 52.037 -0.005 0.000 0.670 51 A CB -0.607 18.390 19.000 -0.004 0.000 0.804 51 A HN 0.904 nan 8.150 nan 0.000 0.453 52 N N -0.512 118.178 118.700 -0.016 0.000 2.314 52 N HA 0.068 4.795 4.740 -0.022 0.000 0.200 52 N C -0.369 175.125 175.510 -0.026 0.000 1.135 52 N CA 0.134 53.169 53.050 -0.025 0.000 0.835 52 N CB 0.257 38.727 38.487 -0.027 0.000 0.989 52 N HN 0.015 nan 8.380 nan 0.000 0.478 53 K N 0.571 120.961 120.400 -0.017 0.000 2.323 53 K HA 0.177 4.484 4.320 -0.022 0.000 0.259 53 K C 0.450 177.044 176.600 -0.010 0.000 0.947 53 K CA -0.451 55.828 56.287 -0.015 0.000 0.819 53 K CB 2.523 35.018 32.500 -0.008 0.000 1.109 53 K HN -0.001 nan 8.250 nan 0.000 0.429 54 K N 2.168 122.561 120.400 -0.012 0.000 2.032 54 K HA -0.178 4.129 4.320 -0.022 0.000 0.209 54 K C 1.643 178.245 176.600 0.003 0.000 1.048 54 K CA 1.846 58.130 56.287 -0.004 0.000 0.927 54 K CB 0.045 32.544 32.500 -0.002 0.000 0.712 54 K HN 0.640 nan 8.250 nan 0.000 0.441 55 A N 1.134 123.955 122.820 0.003 0.000 1.940 55 A HA -0.210 4.097 4.320 -0.022 0.000 0.219 55 A C 1.612 179.200 177.584 0.008 0.000 1.176 55 A CA 2.187 54.227 52.037 0.006 0.000 0.631 55 A CB -0.615 18.387 19.000 0.004 0.000 0.814 55 A HN 0.426 nan 8.150 nan 0.000 0.446 56 D N -0.786 119.617 120.400 0.006 0.000 2.097 56 D HA -0.080 4.547 4.640 -0.022 0.000 0.197 56 D C 2.297 178.605 176.300 0.013 0.000 0.984 56 D CA 1.150 55.156 54.000 0.009 0.000 0.826 56 D CB -0.186 40.617 40.800 0.005 0.000 0.973 56 D HN 0.430 nan 8.370 nan 0.000 0.460 57 R N 0.447 120.953 120.500 0.011 0.000 2.092 57 R HA -0.074 4.253 4.340 -0.022 0.000 0.231 57 R C 1.420 177.732 176.300 0.021 0.000 1.119 57 R CA 1.065 57.175 56.100 0.016 0.000 0.970 57 R CB -0.149 30.158 30.300 0.011 0.000 0.864 57 R HN 0.199 nan 8.270 nan 0.000 0.440 58 D N 0.951 121.362 120.400 0.018 0.000 2.117 58 D HA -0.111 4.516 4.640 -0.022 0.000 0.197 58 D C 1.873 178.189 176.300 0.026 0.000 0.987 58 D CA 1.554 55.567 54.000 0.021 0.000 0.829 58 D CB -0.264 40.545 40.800 0.015 0.000 0.961 58 D HN 0.217 nan 8.370 nan 0.000 0.460 59 A N 1.061 123.895 122.820 0.024 0.000 1.902 59 A HA -0.064 4.243 4.320 -0.022 0.000 0.217 59 A C 2.324 179.931 177.584 0.038 0.000 1.181 59 A CA 2.298 54.352 52.037 0.028 0.000 0.623 59 A CB -0.825 18.188 19.000 0.022 0.000 0.818 59 A HN 0.229 nan 8.150 nan 0.000 0.443 60 A N -0.070 122.772 122.820 0.037 0.000 1.917 60 A HA 0.060 4.367 4.320 -0.022 0.000 0.219 60 A C 2.517 180.137 177.584 0.061 0.000 1.182 60 A CA 2.446 54.510 52.037 0.045 0.000 0.633 60 A CB -1.062 17.961 19.000 0.038 0.000 0.819 60 A HN 1.096 nan 8.150 nan 0.000 0.448 61 A N -0.832 122.022 122.820 0.058 0.000 1.873 61 A HA -0.165 4.142 4.320 -0.022 0.000 0.215 61 A C 2.045 179.692 177.584 0.106 0.000 1.186 61 A CA 1.659 53.741 52.037 0.075 0.000 0.616 61 A CB -0.566 18.469 19.000 0.057 0.000 0.823 61 A HN 0.615 nan 8.150 nan 0.000 0.442 62 E N -0.162 120.087 120.200 0.082 0.000 2.204 62 E HA -0.203 4.134 4.350 -0.022 0.000 0.195 62 E C 1.891 178.565 176.600 0.123 0.000 0.990 62 E CA 1.222 57.674 56.400 0.087 0.000 0.821 62 E CB -0.062 29.660 29.700 0.037 0.000 0.750 62 E HN 0.615 nan 8.360 nan 0.000 0.477 63 K N 0.091 120.553 120.400 0.104 0.000 2.097 63 K HA -0.142 4.165 4.320 -0.022 0.000 0.205 63 K C 2.173 178.860 176.600 0.146 0.000 1.050 63 K CA 0.604 56.955 56.287 0.107 0.000 0.938 63 K CB -0.079 32.466 32.500 0.075 0.000 0.718 63 K HN 0.062 nan 8.250 nan 0.000 0.442 64 L N 0.377 121.694 121.223 0.158 0.000 1.989 64 L HA -0.232 4.095 4.340 -0.022 0.000 0.211 64 L C 2.171 179.189 176.870 0.246 0.000 1.071 64 L CA 1.680 56.632 54.840 0.185 0.000 0.749 64 L CB -0.537 41.616 42.059 0.158 0.000 0.890 64 L HN 0.179 nan 8.230 nan 0.000 0.431 65 Y N 0.093 120.480 120.300 0.143 0.000 2.097 65 Y HA -0.367 4.171 4.550 -0.021 0.000 0.282 65 Y C 2.486 178.486 175.900 0.167 0.000 1.152 65 Y CA 1.929 60.138 58.100 0.181 0.000 1.136 65 Y CB -0.128 38.419 38.460 0.144 0.000 0.975 65 Y HN 0.355 nan 8.280 nan 0.000 0.498 66 N N 0.544 119.496 118.700 0.420 0.000 2.094 66 N HA -0.226 4.501 4.740 -0.022 0.000 0.191 66 N C 1.748 177.383 175.510 0.208 0.000 1.023 66 N CA 1.643 54.861 53.050 0.281 0.000 0.857 66 N CB -0.780 37.806 38.487 0.166 0.000 1.013 66 N HN 0.421 nan 8.380 nan 0.000 0.426 67 L N 0.712 122.042 121.223 0.178 0.000 2.005 67 L HA -0.059 4.268 4.340 -0.022 0.000 0.207 67 L C 1.900 178.869 176.870 0.165 0.000 1.072 67 L CA 1.519 56.438 54.840 0.132 0.000 0.744 67 L CB -0.621 41.493 42.059 0.091 0.000 0.895 67 L HN 0.144 nan 8.230 nan 0.000 0.433 68 V N -3.043 116.984 119.914 0.188 0.000 3.660 68 V HA 0.160 4.267 4.120 -0.022 0.000 0.276 68 V C 2.076 178.164 176.094 -0.011 0.000 1.317 68 V CA 0.806 63.250 62.300 0.240 0.000 1.097 68 V CB -0.927 31.085 31.823 0.315 0.000 0.863 68 V HN 0.540 nan 8.190 nan 0.000 0.438 69 N N 2.356 121.038 118.700 -0.031 0.000 2.139 69 N HA -0.261 4.466 4.740 -0.022 0.000 0.199 69 N C 1.608 176.972 175.510 -0.244 0.000 1.003 69 N CA 2.933 55.899 53.050 -0.139 0.000 0.892 69 N CB -0.658 37.942 38.487 0.189 0.000 1.039 69 N HN 0.580 nan 8.380 nan 0.000 0.461 70 T N -0.889 113.589 114.554 -0.125 0.000 2.852 70 T HA -0.071 4.266 4.350 -0.022 0.000 0.256 70 T C 1.658 176.188 174.700 -0.285 0.000 1.038 70 T CA 1.183 63.193 62.100 -0.151 0.000 1.141 70 T CB -0.279 68.553 68.868 -0.061 0.000 0.869 70 T HN 0.371 nan 8.240 nan 0.000 0.439 71 Q N 0.527 120.108 119.800 -0.365 0.000 2.369 71 Q HA 0.147 4.474 4.340 -0.022 0.000 0.206 71 Q C 1.859 177.513 176.000 -0.577 0.000 0.963 71 Q CA 1.135 56.561 55.803 -0.629 0.000 0.894 71 Q CB -0.458 27.407 28.738 -1.454 0.000 0.965 71 Q HN 0.463 nan 8.270 nan 0.000 0.475 72 L N -0.493 120.362 121.223 -0.613 0.000 2.162 72 L HA -0.003 4.324 4.340 -0.022 0.000 0.205 72 L C 1.633 177.948 176.870 -0.926 0.000 1.086 72 L CA 1.176 55.526 54.840 -0.817 0.000 0.778 72 L CB -0.112 41.223 42.059 -1.207 0.000 0.928 72 L HN 0.265 nan 8.230 nan 0.000 0.446 73 D N 0.127 120.044 120.400 -0.804 0.000 2.224 73 D HA -0.126 4.501 4.640 -0.022 0.000 0.205 73 D C 1.226 177.408 176.300 -0.197 0.000 0.965 73 D CA 1.046 54.809 54.000 -0.395 0.000 0.852 73 D CB 0.354 41.055 40.800 -0.165 0.000 0.947 73 D HN 0.043 nan 8.370 nan 0.000 0.494 74 K N 0.235 120.495 120.400 -0.233 0.000 2.726 74 K HA 0.152 4.459 4.320 -0.022 0.000 0.209 74 K C -0.159 176.328 176.600 -0.188 0.000 1.082 74 K CA -0.408 55.783 56.287 -0.161 0.000 1.081 74 K CB 0.852 33.272 32.500 -0.134 0.000 0.830 74 K HN 0.181 nan 8.250 nan 0.000 0.470 75 L N 2.677 123.765 121.223 -0.225 0.000 2.737 75 L HA -0.070 4.257 4.340 -0.022 0.000 0.275 75 L C 0.682 177.460 176.870 -0.153 0.000 1.179 75 L CA 0.330 55.037 54.840 -0.221 0.000 0.970 75 L CB -0.017 41.932 42.059 -0.183 0.000 1.268 75 L HN 0.364 nan 8.230 nan 0.000 0.485 76 G N 3.975 112.672 108.800 -0.171 0.000 2.771 76 G HA2 -0.129 3.818 3.960 -0.022 0.000 0.242 76 G HA3 -0.129 3.818 3.960 -0.022 0.000 0.242 76 G C -0.325 174.524 174.900 -0.085 0.000 1.233 76 G CA -0.474 44.551 45.100 -0.124 0.000 0.858 76 G HN 0.784 nan 8.290 nan 0.000 0.591 77 D N -0.541 119.824 120.400 -0.059 0.000 2.343 77 D HA 0.434 5.061 4.640 -0.022 0.000 0.255 77 D C 1.322 177.612 176.300 -0.018 0.000 1.187 77 D CA 1.468 55.450 54.000 -0.030 0.000 0.875 77 D CB 0.573 41.359 40.800 -0.023 0.000 1.136 77 D HN 0.796 nan 8.370 nan 0.000 0.469 78 G N 4.067 112.875 108.800 0.013 0.000 2.454 78 G HA2 -0.276 3.671 3.960 -0.022 0.000 0.225 78 G HA3 -0.276 3.671 3.960 -0.022 0.000 0.225 78 G C 0.238 175.200 174.900 0.103 0.000 1.138 78 G CA 0.175 45.308 45.100 0.056 0.000 0.667 78 G HN 0.616 nan 8.290 nan 0.000 0.512 79 D N 0.888 121.270 120.400 -0.031 0.000 2.364 79 D HA 0.496 5.123 4.640 -0.022 0.000 0.236 79 D C 0.584 176.834 176.300 -0.083 0.000 1.221 79 D CA 1.320 55.195 54.000 -0.208 0.000 0.891 79 D CB 0.176 40.815 40.800 -0.269 0.000 1.190 79 D HN 0.785 nan 8.370 nan 0.000 0.449 80 Y N -3.506 116.756 120.300 -0.064 0.000 2.744 80 Y HA 0.644 5.182 4.550 -0.021 0.000 0.330 80 Y C -1.247 174.631 175.900 -0.036 0.000 1.263 80 Y CA -1.374 56.699 58.100 -0.046 0.000 1.065 80 Y CB 0.868 39.319 38.460 -0.015 0.000 1.306 80 Y HN 0.076 nan 8.280 nan 0.000 0.459 81 V N 1.368 121.403 119.914 0.201 0.000 2.577 81 V HA 0.394 4.501 4.120 -0.022 0.000 0.303 81 V C -1.452 174.647 176.094 0.008 0.000 1.042 81 V CA -0.708 61.646 62.300 0.090 0.000 0.872 81 V CB 1.713 33.540 31.823 0.007 0.000 0.998 81 V HN 0.747 nan 8.190 nan 0.000 0.423 82 D N 4.155 124.490 120.400 -0.109 0.000 2.453 82 D HA 0.457 5.084 4.640 -0.022 0.000 0.238 82 D C -0.931 175.232 176.300 -0.230 0.000 1.088 82 D CA -0.017 53.946 54.000 -0.061 0.000 0.854 82 D CB 1.442 42.286 40.800 0.074 0.000 1.076 82 D HN 0.284 nan 8.370 nan 0.000 0.533 83 F N 0.959 120.963 119.950 0.090 0.000 2.405 83 F HA 0.221 4.734 4.527 -0.023 0.000 0.355 83 F C 1.158 176.996 175.800 0.062 0.000 1.121 83 F CA -0.661 57.379 58.000 0.065 0.000 1.112 83 F CB 1.495 40.541 39.000 0.076 0.000 1.126 83 F HN 0.015 nan 8.300 nan 0.000 0.481 84 S N 3.541 119.356 115.700 0.192 0.000 2.420 84 S HA 0.558 5.015 4.470 -0.022 0.000 0.313 84 S C -0.758 173.930 174.600 0.145 0.000 1.079 84 S CA -0.565 57.720 58.200 0.142 0.000 1.104 84 S CB 0.314 63.566 63.200 0.087 0.000 0.969 84 S HN 0.379 nan 8.310 nan 0.000 0.471 85 V N 6.160 126.164 119.914 0.149 0.000 2.294 85 V HA 0.333 4.440 4.120 -0.022 0.000 0.272 85 V C -0.657 175.556 176.094 0.198 0.000 1.027 85 V CA -0.965 61.422 62.300 0.146 0.000 0.823 85 V CB 1.128 33.010 31.823 0.097 0.000 1.030 85 V HN 0.767 nan 8.190 nan 0.000 0.457 86 D N 5.161 125.658 120.400 0.161 0.000 2.277 86 D HA 0.441 5.068 4.640 -0.022 0.000 0.249 86 D C -0.437 175.978 176.300 0.192 0.000 1.134 86 D CA 0.210 54.298 54.000 0.146 0.000 0.863 86 D CB 1.206 42.044 40.800 0.062 0.000 1.143 86 D HN 0.650 nan 8.370 nan 0.000 0.458 87 Y N -0.509 119.794 120.300 0.005 0.000 2.553 87 Y HA 0.636 5.173 4.550 -0.021 0.000 0.347 87 Y C -1.273 174.624 175.900 -0.006 0.000 1.019 87 Y CA -1.310 56.790 58.100 -0.001 0.000 1.032 87 Y CB 1.821 40.278 38.460 -0.004 0.000 1.284 87 Y HN 0.128 nan 8.280 nan 0.000 0.466 88 N N 2.823 121.512 118.700 -0.017 0.000 2.500 88 N HA 0.290 5.017 4.740 -0.022 0.000 0.291 88 N C -0.906 174.619 175.510 0.025 0.000 1.092 88 N CA -0.718 52.276 53.050 -0.094 0.000 0.890 88 N CB 1.787 40.215 38.487 -0.099 0.000 1.466 88 N HN 0.967 nan 8.380 nan 0.000 0.507 89 L N 1.508 122.759 121.223 0.046 0.000 2.240 89 L HA 0.097 4.424 4.340 -0.022 0.000 0.211 89 L C 1.656 178.533 176.870 0.012 0.000 1.106 89 L CA 0.472 55.354 54.840 0.070 0.000 0.793 89 L CB -0.021 42.100 42.059 0.104 0.000 0.927 89 L HN 0.547 nan 8.230 nan 0.000 0.446 90 E N 0.593 120.787 120.200 -0.010 0.000 2.233 90 E HA -0.228 4.109 4.350 -0.022 0.000 0.199 90 E C 1.508 178.089 176.600 -0.032 0.000 1.004 90 E CA 1.060 57.444 56.400 -0.026 0.000 0.819 90 E CB -0.199 29.483 29.700 -0.030 0.000 0.738 90 E HN 0.512 nan 8.360 nan 0.000 0.478 91 N N 0.508 119.196 118.700 -0.021 0.000 2.392 91 N HA -0.040 4.687 4.740 -0.022 0.000 0.177 91 N C 0.583 176.079 175.510 -0.024 0.000 1.066 91 N CA 0.076 53.112 53.050 -0.023 0.000 0.895 91 N CB 0.182 38.661 38.487 -0.014 0.000 0.988 91 N HN 0.099 nan 8.380 nan 0.000 0.457 92 K N 1.512 121.903 120.400 -0.015 0.000 2.527 92 K HA 0.041 4.348 4.320 -0.022 0.000 0.278 92 K C 0.062 176.631 176.600 -0.052 0.000 0.981 92 K CA 0.348 56.623 56.287 -0.019 0.000 1.009 92 K CB 0.299 32.794 32.500 -0.008 0.000 0.895 92 K HN 0.138 nan 8.250 nan 0.000 0.493 93 I N 0.165 120.708 120.570 -0.045 0.000 3.174 93 I HA 0.429 4.586 4.170 -0.022 0.000 0.313 93 I C -0.854 175.244 176.117 -0.031 0.000 1.155 93 I CA -1.368 59.895 61.300 -0.061 0.000 0.977 93 I CB 1.598 39.565 38.000 -0.056 0.000 1.248 93 I HN 0.345 nan 8.210 nan 0.000 0.453 94 I N 2.001 122.561 120.570 -0.016 0.000 2.312 94 I HA 0.220 4.377 4.170 -0.022 0.000 0.291 94 I C 1.261 177.460 176.117 0.137 0.000 1.031 94 I CA -0.092 61.244 61.300 0.060 0.000 1.293 94 I CB 1.625 39.678 38.000 0.087 0.000 1.403 94 I HN 0.867 nan 8.210 nan 0.000 0.484 95 T N 1.344 115.973 114.554 0.125 0.000 3.051 95 T HA 0.084 4.421 4.350 -0.022 0.000 0.255 95 T C 0.624 175.477 174.700 0.255 0.000 1.085 95 T CA -0.073 62.109 62.100 0.136 0.000 1.109 95 T CB -0.091 68.817 68.868 0.067 0.000 0.921 95 T HN 0.611 nan 8.240 nan 0.000 0.488 96 N N 0.764 119.588 118.700 0.207 0.000 2.314 96 N HA 0.196 4.923 4.740 -0.022 0.000 0.304 96 N C 0.611 176.040 175.510 -0.135 0.000 1.073 96 N CA -0.688 52.432 53.050 0.117 0.000 0.822 96 N CB 2.549 41.059 38.487 0.040 0.000 1.280 96 N HN 0.197 nan 8.380 nan 0.000 0.489 97 Q N 2.010 121.504 119.800 -0.509 0.000 2.124 97 Q HA -0.117 4.210 4.340 -0.022 0.000 0.202 97 Q C 1.690 177.469 176.000 -0.369 0.000 0.977 97 Q CA 2.174 57.440 55.803 -0.895 0.000 0.850 97 Q CB -0.186 28.086 28.738 -0.775 0.000 0.901 97 Q HN 0.804 nan 8.270 nan 0.000 0.429 98 A N 0.544 123.242 122.820 -0.203 0.000 1.930 98 A HA -0.182 4.125 4.320 -0.022 0.000 0.217 98 A C 1.659 179.202 177.584 -0.068 0.000 1.175 98 A CA 1.661 53.634 52.037 -0.107 0.000 0.627 98 A CB -0.511 18.448 19.000 -0.068 0.000 0.815 98 A HN 0.434 nan 8.150 nan 0.000 0.443 99 D N -0.277 120.092 120.400 -0.052 0.000 2.264 99 D HA 0.055 4.682 4.640 -0.022 0.000 0.208 99 D C 2.050 178.355 176.300 0.010 0.000 0.966 99 D CA 1.134 55.129 54.000 -0.008 0.000 0.864 99 D CB -0.068 40.742 40.800 0.017 0.000 0.933 99 D HN 0.436 nan 8.370 nan 0.000 0.499 100 A N 0.829 123.639 122.820 -0.017 0.000 1.861 100 A HA -0.090 4.217 4.320 -0.022 0.000 0.212 100 A C 2.020 179.612 177.584 0.014 0.000 1.199 100 A CA 0.739 52.788 52.037 0.021 0.000 0.613 100 A CB -0.220 18.784 19.000 0.005 0.000 0.846 100 A HN -0.032 nan 8.150 nan 0.000 0.446 101 E N 0.440 120.622 120.200 -0.030 0.000 2.086 101 E HA -0.267 4.070 4.350 -0.022 0.000 0.200 101 E C 2.265 178.866 176.600 0.001 0.000 1.012 101 E CA 1.433 57.825 56.400 -0.012 0.000 0.812 101 E CB -0.802 28.875 29.700 -0.037 0.000 0.743 101 E HN 0.562 nan 8.360 nan 0.000 0.453 102 A N 1.154 123.969 122.820 -0.008 0.000 1.958 102 A HA -0.216 4.091 4.320 -0.022 0.000 0.221 102 A C 2.326 179.909 177.584 -0.001 0.000 1.178 102 A CA 1.620 53.653 52.037 -0.007 0.000 0.642 102 A CB -0.699 18.297 19.000 -0.007 0.000 0.816 102 A HN 0.242 nan 8.150 nan 0.000 0.453 103 I N -1.000 119.581 120.570 0.019 0.000 2.333 103 I HA -0.151 4.006 4.170 -0.022 0.000 0.246 103 I C 2.324 178.454 176.117 0.021 0.000 1.106 103 I CA 0.832 62.149 61.300 0.028 0.000 1.411 103 I CB -0.552 37.466 38.000 0.031 0.000 1.082 103 I HN 0.146 nan 8.210 nan 0.000 0.420 104 V N 1.391 121.331 119.914 0.044 0.000 2.220 104 V HA -0.334 3.772 4.120 -0.022 0.000 0.246 104 V C 2.861 178.965 176.094 0.017 0.000 1.049 104 V CA 2.822 65.159 62.300 0.062 0.000 1.003 104 V CB -1.335 30.555 31.823 0.112 0.000 0.634 104 V HN 0.647 nan 8.190 nan 0.000 0.444 105 T N -0.044 114.520 114.554 0.017 0.000 2.699 105 T HA -0.348 3.989 4.350 -0.022 0.000 0.268 105 T C 1.826 176.506 174.700 -0.033 0.000 1.036 105 T CA 2.207 64.309 62.100 0.004 0.000 1.147 105 T CB -0.424 68.442 68.868 -0.003 0.000 0.862 105 T HN 0.434 nan 8.240 nan 0.000 0.446 106 K N 1.144 121.510 120.400 -0.055 0.000 2.148 106 K HA 0.150 4.457 4.320 -0.022 0.000 0.204 106 K C 2.229 178.743 176.600 -0.144 0.000 1.050 106 K CA 1.210 57.432 56.287 -0.108 0.000 0.942 106 K CB -0.811 31.619 32.500 -0.116 0.000 0.724 106 K HN 0.516 nan 8.250 nan 0.000 0.446 107 L N 0.528 121.654 121.223 -0.163 0.000 2.093 107 L HA -0.078 4.249 4.340 -0.022 0.000 0.208 107 L C 1.909 178.572 176.870 -0.346 0.000 1.085 107 L CA 1.558 56.160 54.840 -0.398 0.000 0.755 107 L CB -0.444 41.077 42.059 -0.896 0.000 0.904 107 L HN 0.321 nan 8.230 nan 0.000 0.435 108 N N -0.749 117.888 118.700 -0.106 0.000 2.244 108 N HA -0.184 4.543 4.740 -0.022 0.000 0.183 108 N C 1.936 177.471 175.510 0.043 0.000 1.016 108 N CA 1.133 54.240 53.050 0.094 0.000 0.866 108 N CB -0.015 38.549 38.487 0.128 0.000 0.980 108 N HN 0.270 nan 8.380 nan 0.000 0.430 109 S N 0.546 116.232 115.700 -0.022 0.000 2.488 109 S HA -0.090 4.367 4.470 -0.022 0.000 0.246 109 S C 1.366 175.952 174.600 -0.024 0.000 0.992 109 S CA 0.840 59.020 58.200 -0.033 0.000 0.963 109 S CB -0.342 62.813 63.200 -0.076 0.000 0.754 109 S HN 0.299 nan 8.310 nan 0.000 0.519 110 L N 0.535 121.751 121.223 -0.011 0.000 2.667 110 L HA 0.318 4.645 4.340 -0.022 0.000 0.232 110 L C 1.864 178.782 176.870 0.081 0.000 1.138 110 L CA -0.069 54.782 54.840 0.018 0.000 0.921 110 L CB -0.482 41.585 42.059 0.012 0.000 1.180 110 L HN 0.313 nan 8.230 nan 0.000 0.487 111 N N 0.299 119.062 118.700 0.106 0.000 2.223 111 N HA -0.164 4.563 4.740 -0.022 0.000 0.185 111 N C 1.333 176.894 175.510 0.085 0.000 1.016 111 N CA 0.835 53.968 53.050 0.137 0.000 0.863 111 N CB 0.246 38.813 38.487 0.133 0.000 0.983 111 N HN 0.271 nan 8.380 nan 0.000 0.429 112 E N 0.958 121.193 120.200 0.058 0.000 2.474 112 E HA -0.003 4.334 4.350 -0.022 0.000 0.194 112 E C 0.159 176.782 176.600 0.038 0.000 1.041 112 E CA 0.101 56.526 56.400 0.041 0.000 0.874 112 E CB 0.145 29.862 29.700 0.029 0.000 0.914 112 E HN 0.295 nan 8.360 nan 0.000 0.498 113 K N 1.991 122.417 120.400 0.043 0.000 2.447 113 K HA 0.019 4.326 4.320 -0.022 0.000 0.281 113 K C -0.484 176.142 176.600 0.043 0.000 1.031 113 K CA 0.373 56.683 56.287 0.038 0.000 1.019 113 K CB 0.396 32.920 32.500 0.040 0.000 0.918 113 K HN -0.228 nan 8.250 nan 0.000 0.476 114 T N 5.750 120.326 114.554 0.037 0.000 2.851 114 T HA 0.144 4.481 4.350 -0.022 0.000 0.298 114 T C 1.326 176.053 174.700 0.045 0.000 0.977 114 T CA -0.344 61.780 62.100 0.040 0.000 1.126 114 T CB 0.713 69.603 68.868 0.036 0.000 0.916 114 T HN 0.564 nan 8.240 nan 0.000 0.529 115 L N 2.776 124.029 121.223 0.049 0.000 2.286 115 L HA 0.437 4.764 4.340 -0.022 0.000 0.203 115 L C 0.391 177.297 176.870 0.061 0.000 1.068 115 L CA 0.647 55.516 54.840 0.049 0.000 0.811 115 L CB 0.243 42.328 42.059 0.043 0.000 0.989 115 L HN 0.518 nan 8.230 nan 0.000 0.467 116 I N -0.249 120.366 120.570 0.075 0.000 2.534 116 I HA 0.179 4.336 4.170 -0.022 0.000 0.286 116 I C -1.026 175.148 176.117 0.095 0.000 1.094 116 I CA -0.721 60.645 61.300 0.111 0.000 1.055 116 I CB 2.102 40.198 38.000 0.160 0.000 1.225 116 I HN -0.067 nan 8.210 nan 0.000 0.435 117 D N 5.863 126.314 120.400 0.085 0.000 2.378 117 D HA 0.220 4.847 4.640 -0.022 0.000 0.238 117 D C 0.455 176.784 176.300 0.047 0.000 1.180 117 D CA 0.209 54.243 54.000 0.057 0.000 0.895 117 D CB 1.321 42.149 40.800 0.047 0.000 1.192 117 D HN 0.318 nan 8.370 nan 0.000 0.438 118 I N 1.360 121.946 120.570 0.026 0.000 2.826 118 I HA -0.086 4.070 4.170 -0.022 0.000 0.295 118 I C 1.178 177.287 176.117 -0.013 0.000 1.213 118 I CA 0.036 61.340 61.300 0.007 0.000 1.436 118 I CB 0.198 38.198 38.000 0.001 0.000 1.348 118 I HN 0.304 nan 8.210 nan 0.000 0.570 119 A N 5.638 128.433 122.820 -0.042 0.000 2.492 119 A HA 0.383 4.690 4.320 -0.022 0.000 0.236 119 A C 0.537 178.070 177.584 -0.085 0.000 1.078 119 A CA 0.286 52.269 52.037 -0.090 0.000 0.773 119 A CB 0.109 19.021 19.000 -0.146 0.000 1.023 119 A HN 0.832 nan 8.150 nan 0.000 0.504 120 T N -1.948 112.540 114.554 -0.109 0.000 2.762 120 T HA 0.513 4.850 4.350 -0.022 0.000 0.272 120 T C 0.706 175.316 174.700 -0.150 0.000 0.982 120 T CA -0.089 61.950 62.100 -0.102 0.000 1.013 120 T CB 1.043 69.870 68.868 -0.069 0.000 1.309 120 T HN 0.656 nan 8.240 nan 0.000 0.572 121 K N -0.125 120.201 120.400 -0.123 0.000 2.366 121 K HA 0.104 4.411 4.320 -0.022 0.000 0.198 121 K C 0.811 177.314 176.600 -0.162 0.000 1.044 121 K CA 0.985 57.186 56.287 -0.144 0.000 0.973 121 K CB 0.012 32.452 32.500 -0.099 0.000 0.767 121 K HN 0.424 nan 8.250 nan 0.000 0.475 122 D N 0.646 120.968 120.400 -0.129 0.000 2.379 122 D HA 0.018 4.645 4.640 -0.022 0.000 0.218 122 D C 0.002 176.240 176.300 -0.103 0.000 1.006 122 D CA 0.691 54.631 54.000 -0.099 0.000 0.893 122 D CB 0.535 41.305 40.800 -0.049 0.000 1.019 122 D HN 0.115 nan 8.370 nan 0.000 0.503 123 T N 0.591 115.080 114.554 -0.108 0.000 2.829 123 T HA 0.406 4.743 4.350 -0.022 0.000 0.280 123 T C -0.060 174.575 174.700 -0.109 0.000 0.999 123 T CA -0.644 61.432 62.100 -0.040 0.000 0.983 123 T CB 1.521 70.400 68.868 0.018 0.000 0.968 123 T HN -0.223 nan 8.240 nan 0.000 0.446 124 F N 1.488 121.370 119.950 -0.112 0.000 2.459 124 F HA 0.571 5.085 4.527 -0.022 0.000 0.346 124 F C 1.382 177.003 175.800 -0.297 0.000 1.128 124 F CA 0.900 58.729 58.000 -0.284 0.000 1.268 124 F CB 0.783 39.567 39.000 -0.361 0.000 1.161 124 F HN 0.887 nan 8.300 nan 0.000 0.583 125 G N 1.540 110.183 108.800 -0.261 0.000 2.474 125 G HA2 0.276 4.223 3.960 -0.022 0.000 0.234 125 G HA3 0.276 4.223 3.960 -0.022 0.000 0.234 125 G C -1.453 173.396 174.900 -0.086 0.000 1.204 125 G CA -1.076 43.962 45.100 -0.104 0.000 0.939 125 G HN 0.181 nan 8.290 nan 0.000 0.491 126 M N 1.759 121.379 119.600 0.033 0.000 2.227 126 M HA 0.441 4.908 4.480 -0.022 0.000 0.349 126 M C 0.444 176.739 176.300 -0.008 0.000 1.443 126 M CA -0.477 54.848 55.300 0.042 0.000 1.110 126 M CB -0.153 32.482 32.600 0.058 0.000 1.773 126 M HN 0.860 nan 8.290 nan 0.000 0.463 127 V N 0.760 120.671 119.914 -0.006 0.000 2.864 127 V HA 0.732 4.839 4.120 -0.022 0.000 0.314 127 V C 0.241 176.336 176.094 0.001 0.000 1.073 127 V CA -1.034 61.254 62.300 -0.021 0.000 0.956 127 V CB 1.758 33.557 31.823 -0.041 0.000 1.023 127 V HN 0.851 nan 8.190 nan 0.000 0.435 128 S N 1.351 117.048 115.700 -0.005 0.000 2.569 128 S HA 0.128 4.585 4.470 -0.022 0.000 0.274 128 S C 1.215 175.820 174.600 0.008 0.000 1.353 128 S CA 0.526 58.727 58.200 0.002 0.000 1.023 128 S CB 0.630 63.828 63.200 -0.003 0.000 0.876 128 S HN 1.122 nan 8.310 nan 0.000 0.540 129 K N 0.989 121.396 120.400 0.011 0.000 2.296 129 K HA -0.002 4.305 4.320 -0.022 0.000 0.200 129 K C 0.621 177.227 176.600 0.009 0.000 1.048 129 K CA 0.952 57.248 56.287 0.015 0.000 0.966 129 K CB -0.515 31.994 32.500 0.015 0.000 0.754 129 K HN 0.583 nan 8.250 nan 0.000 0.466 130 T N 0.192 114.749 114.554 0.005 0.000 2.743 130 T HA 0.205 4.542 4.350 -0.022 0.000 0.292 130 T C -0.228 174.470 174.700 -0.002 0.000 0.972 130 T CA -0.948 61.153 62.100 0.002 0.000 0.967 130 T CB 1.289 70.157 68.868 0.001 0.000 0.926 130 T HN 0.181 nan 8.240 nan 0.000 0.459 131 Q N 2.494 122.292 119.800 -0.003 0.000 2.584 131 Q HA 0.213 4.540 4.340 -0.022 0.000 0.235 131 Q C 0.394 176.388 176.000 -0.009 0.000 1.079 131 Q CA -0.531 55.267 55.803 -0.007 0.000 0.977 131 Q CB 0.390 29.124 28.738 -0.006 0.000 1.293 131 Q HN 0.891 nan 8.270 nan 0.000 0.553 132 D N -0.983 119.409 120.400 -0.012 0.000 2.478 132 D HA 0.006 4.633 4.640 -0.022 0.000 0.269 132 D C 0.729 177.023 176.300 -0.010 0.000 1.232 132 D CA -0.035 53.958 54.000 -0.012 0.000 1.059 132 D CB 0.148 40.938 40.800 -0.015 0.000 1.104 132 D HN 0.458 nan 8.370 nan 0.000 0.566 133 S N -0.609 115.086 115.700 -0.009 0.000 2.392 133 S HA -0.233 4.224 4.470 -0.022 0.000 0.232 133 S C 1.165 175.760 174.600 -0.008 0.000 1.041 133 S CA 1.134 59.330 58.200 -0.008 0.000 1.026 133 S CB -0.526 62.669 63.200 -0.008 0.000 0.845 133 S HN 0.589 nan 8.310 nan 0.000 0.465 134 E N 1.045 121.239 120.200 -0.010 0.000 2.476 134 E HA 0.241 4.578 4.350 -0.022 0.000 0.191 134 E C 1.221 177.815 176.600 -0.010 0.000 1.064 134 E CA 0.482 56.876 56.400 -0.010 0.000 0.866 134 E CB -0.424 29.268 29.700 -0.013 0.000 0.952 134 E HN 0.697 nan 8.360 nan 0.000 0.492 135 G N 2.235 111.029 108.800 -0.009 0.000 2.198 135 G HA2 -0.250 3.697 3.960 -0.022 0.000 0.257 135 G HA3 -0.250 3.697 3.960 -0.022 0.000 0.257 135 G C 0.015 174.908 174.900 -0.012 0.000 1.042 135 G CA 0.259 45.355 45.100 -0.008 0.000 0.791 135 G HN 0.022 nan 8.290 nan 0.000 0.502 136 K N 0.039 120.428 120.400 -0.018 0.000 2.208 136 K HA 0.405 4.712 4.320 -0.022 0.000 0.247 136 K C 0.251 176.833 176.600 -0.029 0.000 0.953 136 K CA -1.155 55.116 56.287 -0.026 0.000 0.837 136 K CB 0.819 33.300 32.500 -0.032 0.000 1.131 136 K HN 0.134 nan 8.250 nan 0.000 0.431 137 N N 0.639 119.315 118.700 -0.040 0.000 2.492 137 N HA 0.093 4.820 4.740 -0.022 0.000 0.260 137 N C -0.356 175.125 175.510 -0.048 0.000 1.215 137 N CA -0.114 52.910 53.050 -0.043 0.000 0.923 137 N CB 0.701 39.152 38.487 -0.060 0.000 1.092 137 N HN 0.150 nan 8.380 nan 0.000 0.448 138 V N 1.136 121.028 119.914 -0.037 0.000 2.547 138 V HA 0.479 4.586 4.120 -0.022 0.000 0.299 138 V C 0.463 176.535 176.094 -0.037 0.000 1.040 138 V CA -1.113 61.166 62.300 -0.035 0.000 0.913 138 V CB 1.568 33.377 31.823 -0.023 0.000 0.992 138 V HN 0.795 nan 8.190 nan 0.000 0.449 139 A N 3.468 126.265 122.820 -0.039 0.000 2.531 139 A HA 0.591 4.898 4.320 -0.022 0.000 0.236 139 A C 0.715 178.287 177.584 -0.021 0.000 1.062 139 A CA 0.510 52.526 52.037 -0.036 0.000 0.760 139 A CB 0.018 18.997 19.000 -0.034 0.000 0.995 139 A HN 1.406 nan 8.150 nan 0.000 0.501 140 A N 1.617 124.428 122.820 -0.014 0.000 2.346 140 A HA 0.452 4.759 4.320 -0.022 0.000 0.252 140 A C 1.549 179.132 177.584 -0.001 0.000 1.089 140 A CA 0.422 52.458 52.037 -0.002 0.000 0.797 140 A CB -0.203 18.802 19.000 0.009 0.000 1.047 140 A HN 1.578 nan 8.150 nan 0.000 0.494 141 T N -1.807 112.748 114.554 0.002 0.000 3.043 141 T HA 0.142 4.479 4.350 -0.022 0.000 0.263 141 T C 0.475 175.177 174.700 0.005 0.000 1.094 141 T CA 1.047 63.148 62.100 0.002 0.000 1.127 141 T CB -0.473 68.395 68.868 0.002 0.000 0.905 141 T HN 0.823 nan 8.240 nan 0.000 0.490 142 K N 0.181 120.587 120.400 0.009 0.000 2.512 142 K HA 0.787 5.094 4.320 -0.022 0.000 0.263 142 K C -0.933 175.678 176.600 0.019 0.000 0.966 142 K CA -1.217 55.077 56.287 0.013 0.000 0.851 142 K CB 1.894 34.401 32.500 0.013 0.000 1.395 142 K HN -0.005 nan 8.250 nan 0.000 0.440 143 A N 1.531 124.365 122.820 0.022 0.000 2.425 143 A HA 0.241 4.548 4.320 -0.022 0.000 0.242 143 A C -0.342 177.264 177.584 0.036 0.000 1.077 143 A CA -0.531 51.525 52.037 0.032 0.000 0.781 143 A CB 0.052 19.071 19.000 0.032 0.000 1.020 143 A HN 0.653 nan 8.150 nan 0.000 0.494 144 L N 1.728 122.979 121.223 0.048 0.000 2.385 144 L HA 0.296 4.622 4.340 -0.022 0.000 0.281 144 L C 0.159 177.055 176.870 0.042 0.000 1.106 144 L CA 0.664 55.531 54.840 0.045 0.000 0.856 144 L CB -0.104 41.989 42.059 0.058 0.000 1.186 144 L HN 0.669 nan 8.230 nan 0.000 0.453 145 K N 3.183 123.604 120.400 0.036 0.000 2.166 145 K HA 0.333 4.640 4.320 -0.022 0.000 0.245 145 K C 0.995 177.622 176.600 0.046 0.000 0.967 145 K CA -0.972 55.339 56.287 0.041 0.000 0.863 145 K CB 1.912 34.435 32.500 0.038 0.000 1.107 145 K HN 0.317 nan 8.250 nan 0.000 0.436 146 V N 2.152 122.107 119.914 0.067 0.000 2.250 146 V HA -0.365 3.742 4.120 -0.022 0.000 0.253 146 V C 2.227 178.367 176.094 0.077 0.000 1.065 146 V CA 2.403 64.763 62.300 0.100 0.000 1.039 146 V CB -0.688 31.231 31.823 0.160 0.000 0.647 146 V HN 0.849 nan 8.190 nan 0.000 0.446 147 K N -0.302 120.139 120.400 0.069 0.000 2.362 147 K HA -0.173 4.134 4.320 -0.022 0.000 0.200 147 K C 1.298 177.882 176.600 -0.027 0.000 1.046 147 K CA 1.824 58.125 56.287 0.023 0.000 0.952 147 K CB -0.298 32.226 32.500 0.041 0.000 0.753 147 K HN 0.445 nan 8.250 nan 0.000 0.466 148 D N 0.853 121.246 120.400 -0.011 0.000 2.323 148 D HA -0.036 4.591 4.640 -0.022 0.000 0.209 148 D C 1.772 178.048 176.300 -0.039 0.000 0.973 148 D CA 0.652 54.639 54.000 -0.020 0.000 0.874 148 D CB 0.449 41.249 40.800 -0.001 0.000 0.930 148 D HN 0.125 nan 8.370 nan 0.000 0.521 149 V N 0.341 120.229 119.914 -0.044 0.000 2.685 149 V HA 0.278 4.385 4.120 -0.022 0.000 0.244 149 V C 0.867 176.889 176.094 -0.121 0.000 1.054 149 V CA 0.738 63.004 62.300 -0.057 0.000 1.076 149 V CB 0.229 32.036 31.823 -0.026 0.000 0.725 149 V HN 0.170 nan 8.190 nan 0.000 0.467 150 A N -0.292 122.405 122.820 -0.205 0.000 2.606 150 A HA 0.707 5.014 4.320 -0.022 0.000 0.293 150 A C -0.308 176.862 177.584 -0.691 0.000 1.082 150 A CA 0.144 51.945 52.037 -0.393 0.000 0.685 150 A CB 1.518 20.276 19.000 -0.403 0.000 1.284 150 A HN 0.229 nan 8.150 nan 0.000 0.408 151 T N -1.520 112.626 114.554 -0.680 0.000 2.942 151 T HA 0.864 5.201 4.350 -0.022 0.000 0.289 151 T C -0.857 173.359 174.700 -0.807 0.000 1.044 151 T CA -0.513 61.150 62.100 -0.729 0.000 1.023 151 T CB 0.977 69.673 68.868 -0.287 0.000 1.123 151 T HN 0.532 nan 8.240 nan 0.000 0.512 152 F N -0.419 119.553 119.950 0.038 0.000 2.551 152 F HA 0.859 5.373 4.527 -0.021 0.000 0.316 152 F C 0.727 176.574 175.800 0.078 0.000 1.089 152 F CA -0.441 57.603 58.000 0.074 0.000 0.915 152 F CB 2.452 41.511 39.000 0.098 0.000 1.186 152 F HN 1.194 nan 8.300 nan 0.000 0.456 153 G N 1.162 110.134 108.800 0.287 0.000 2.489 153 G HA2 0.534 4.481 3.960 -0.022 0.000 0.305 153 G HA3 0.534 4.481 3.960 -0.022 0.000 0.305 153 G C -2.160 172.851 174.900 0.184 0.000 1.311 153 G CA -0.988 44.226 45.100 0.191 0.000 0.813 153 G HN 0.550 nan 8.290 nan 0.000 0.480 154 L N 1.054 122.360 121.223 0.138 0.000 2.312 154 L HA 0.422 4.749 4.340 -0.022 0.000 0.281 154 L C 0.883 177.833 176.870 0.134 0.000 1.070 154 L CA -0.754 54.172 54.840 0.143 0.000 0.805 154 L CB 1.555 43.688 42.059 0.125 0.000 1.174 154 L HN 0.496 nan 8.230 nan 0.000 0.434 155 K N 1.676 122.159 120.400 0.138 0.000 2.485 155 K HA 0.058 4.365 4.320 -0.022 0.000 0.277 155 K C -0.129 176.532 176.600 0.101 0.000 0.990 155 K CA -0.147 56.205 56.287 0.108 0.000 0.994 155 K CB 0.612 33.168 32.500 0.094 0.000 0.906 155 K HN 0.567 nan 8.250 nan 0.000 0.488 156 S N 1.249 116.995 115.700 0.076 0.000 2.564 156 S HA 0.310 4.767 4.470 -0.022 0.000 0.278 156 S C 0.803 175.437 174.600 0.055 0.000 1.333 156 S CA 0.414 58.655 58.200 0.069 0.000 1.048 156 S CB 1.137 64.367 63.200 0.051 0.000 0.900 156 S HN 0.896 nan 8.310 nan 0.000 0.505 157 G N 1.728 110.561 108.800 0.056 0.000 2.148 157 G HA2 -0.130 3.817 3.960 -0.022 0.000 0.203 157 G HA3 -0.130 3.817 3.960 -0.022 0.000 0.203 157 G C 0.371 175.261 174.900 -0.016 0.000 0.993 157 G CA -0.353 44.759 45.100 0.021 0.000 0.661 157 G HN 1.092 nan 8.290 nan 0.000 0.518 158 G N -0.133 108.683 108.800 0.026 0.000 2.664 158 G HA2 0.646 4.593 3.960 -0.022 0.000 0.242 158 G HA3 0.646 4.593 3.960 -0.022 0.000 0.242 158 G C 0.392 175.060 174.900 -0.388 0.000 1.225 158 G CA 1.294 46.302 45.100 -0.152 0.000 0.849 158 G HN 1.983 nan 8.290 nan 0.000 0.581 159 S N -0.840 114.285 115.700 -0.957 0.000 2.578 159 S HA 0.261 4.718 4.470 -0.022 0.000 0.272 159 S C 0.246 174.452 174.600 -0.657 0.000 1.145 159 S CA -0.454 57.392 58.200 -0.590 0.000 0.835 159 S CB 1.398 64.455 63.200 -0.239 0.000 1.104 159 S HN 0.557 nan 8.310 nan 0.000 0.458 160 E N 0.238 120.298 120.200 -0.232 0.000 2.274 160 E HA -0.080 4.257 4.350 -0.022 0.000 0.194 160 E C 0.504 177.047 176.600 -0.095 0.000 0.996 160 E CA 0.893 57.243 56.400 -0.082 0.000 0.840 160 E CB -0.026 29.705 29.700 0.052 0.000 0.772 160 E HN 0.572 nan 8.360 nan 0.000 0.491 161 D N -0.425 119.910 120.400 -0.108 0.000 2.103 161 D HA -0.087 4.540 4.640 -0.022 0.000 0.199 161 D C 1.861 178.101 176.300 -0.099 0.000 0.978 161 D CA 1.212 55.164 54.000 -0.079 0.000 0.829 161 D CB -0.061 40.700 40.800 -0.064 0.000 0.981 161 D HN 0.018 nan 8.370 nan 0.000 0.464 162 T N -1.391 113.073 114.554 -0.151 0.000 3.023 162 T HA 0.418 4.755 4.350 -0.022 0.000 0.249 162 T C 0.539 175.140 174.700 -0.165 0.000 1.050 162 T CA 0.880 62.898 62.100 -0.137 0.000 1.088 162 T CB 0.282 69.069 68.868 -0.135 0.000 0.946 162 T HN 0.377 nan 8.240 nan 0.000 0.480 163 G N 0.022 108.661 108.800 -0.268 0.000 2.515 163 G HA2 0.008 3.955 3.960 -0.022 0.000 0.686 163 G HA3 0.008 3.955 3.960 -0.022 0.000 0.686 163 G C -1.539 173.125 174.900 -0.393 0.000 1.274 163 G CA -1.051 43.898 45.100 -0.252 0.000 0.874 163 G HN 0.227 nan 8.290 nan 0.000 0.631 164 Y N -0.903 119.384 120.300 -0.021 0.000 2.342 164 Y HA 0.602 5.139 4.550 -0.022 0.000 0.334 164 Y C 0.776 176.664 175.900 -0.020 0.000 1.067 164 Y CA -0.788 57.307 58.100 -0.008 0.000 1.128 164 Y CB 2.240 40.704 38.460 0.007 0.000 1.200 164 Y HN 0.455 nan 8.280 nan 0.000 0.464 165 V N 4.279 124.280 119.914 0.145 0.000 2.495 165 V HA 0.384 4.491 4.120 -0.022 0.000 0.298 165 V C -0.473 175.705 176.094 0.141 0.000 1.031 165 V CA -1.071 61.279 62.300 0.084 0.000 0.871 165 V CB 1.629 33.482 31.823 0.049 0.000 0.988 165 V HN 0.514 nan 8.190 nan 0.000 0.432 166 V N 4.343 124.346 119.914 0.148 0.000 2.498 166 V HA 0.418 4.525 4.120 -0.022 0.000 0.279 166 V C 0.115 176.402 176.094 0.322 0.000 1.048 166 V CA -0.224 62.206 62.300 0.217 0.000 0.967 166 V CB 1.297 33.233 31.823 0.187 0.000 0.988 166 V HN 1.005 nan 8.190 nan 0.000 0.473 167 E N 5.609 126.030 120.200 0.367 0.000 2.272 167 E HA 0.653 4.990 4.350 -0.022 0.000 0.269 167 E C -0.872 175.942 176.600 0.356 0.000 0.877 167 E CA -0.869 55.745 56.400 0.357 0.000 0.755 167 E CB 2.016 31.838 29.700 0.203 0.000 1.192 167 E HN 0.794 nan 8.360 nan 0.000 0.422 168 M N 2.677 122.424 119.600 0.244 0.000 2.508 168 M HA 0.568 5.035 4.480 -0.022 0.000 0.327 168 M C -1.498 174.766 176.300 -0.060 0.000 1.160 168 M CA -0.635 54.688 55.300 0.039 0.000 0.980 168 M CB 1.992 34.517 32.600 -0.125 0.000 1.693 168 M HN 0.246 nan 8.290 nan 0.000 0.452 169 K N 2.370 122.681 120.400 -0.148 0.000 2.426 169 K HA 0.669 4.976 4.320 -0.022 0.000 0.254 169 K C -0.787 175.718 176.600 -0.158 0.000 0.936 169 K CA -0.722 55.494 56.287 -0.118 0.000 0.801 169 K CB 2.263 34.711 32.500 -0.087 0.000 1.139 169 K HN 0.906 nan 8.250 nan 0.000 0.424 170 A N 2.242 124.995 122.820 -0.113 0.000 2.531 170 A HA 0.352 4.659 4.320 -0.022 0.000 0.236 170 A C 0.652 178.176 177.584 -0.100 0.000 1.062 170 A CA 0.478 52.452 52.037 -0.106 0.000 0.760 170 A CB 0.126 19.083 19.000 -0.071 0.000 0.995 170 A HN 0.852 nan 8.150 nan 0.000 0.501 171 G N -0.217 108.524 108.800 -0.099 0.000 2.531 171 G HA2 0.622 4.569 3.960 -0.022 0.000 0.253 171 G HA3 0.622 4.569 3.960 -0.022 0.000 0.253 171 G C -0.029 174.841 174.900 -0.051 0.000 1.439 171 G CA 0.068 45.121 45.100 -0.078 0.000 1.056 171 G HN 1.794 nan 8.290 nan 0.000 0.555 172 A N -1.390 121.407 122.820 -0.038 0.000 2.381 172 A HA 0.629 4.936 4.320 -0.022 0.000 0.299 172 A C -1.156 176.418 177.584 -0.016 0.000 1.049 172 A CA -0.402 51.621 52.037 -0.024 0.000 0.715 172 A CB 1.902 20.890 19.000 -0.020 0.000 1.222 172 A HN 0.949 nan 8.150 nan 0.000 0.428 173 V N 2.834 122.743 119.914 -0.009 0.000 2.444 173 V HA 0.330 4.437 4.120 -0.022 0.000 0.294 173 V C 0.671 176.769 176.094 0.007 0.000 1.022 173 V CA -0.302 61.998 62.300 0.001 0.000 0.850 173 V CB 1.239 33.066 31.823 0.006 0.000 0.992 173 V HN 1.100 nan 8.190 nan 0.000 0.426 174 E N 1.240 121.446 120.200 0.009 0.000 2.075 174 E HA -0.013 4.324 4.350 -0.022 0.000 0.190 174 E C 0.162 176.775 176.600 0.020 0.000 0.969 174 E CA 0.345 56.752 56.400 0.012 0.000 0.815 174 E CB 0.252 29.957 29.700 0.008 0.000 0.776 174 E HN 0.755 nan 8.360 nan 0.000 0.457 175 D N 1.313 121.727 120.400 0.024 0.000 2.364 175 D HA 0.041 4.668 4.640 -0.022 0.000 0.236 175 D C 0.261 176.592 176.300 0.052 0.000 1.221 175 D CA 0.908 54.928 54.000 0.033 0.000 0.891 175 D CB 0.689 41.510 40.800 0.034 0.000 1.190 175 D HN -0.045 nan 8.370 nan 0.000 0.449 176 K N -0.132 120.307 120.400 0.066 0.000 2.197 176 K HA 0.375 4.682 4.320 -0.022 0.000 0.247 176 K C -1.054 175.645 176.600 0.165 0.000 1.077 176 K CA -0.923 55.426 56.287 0.104 0.000 0.882 176 K CB 1.266 33.818 32.500 0.085 0.000 1.396 176 K HN 0.363 nan 8.250 nan 0.000 0.482 177 Y N 0.040 120.374 120.300 0.057 0.000 2.328 177 Y HA 0.529 5.066 4.550 -0.022 0.000 0.336 177 Y C -0.278 175.717 175.900 0.159 0.000 0.960 177 Y CA 0.134 58.290 58.100 0.094 0.000 1.134 177 Y CB 1.423 39.926 38.460 0.072 0.000 1.166 177 Y HN 0.749 nan 8.280 nan 0.000 0.464 178 G N 4.588 113.243 108.800 -0.241 0.000 2.428 178 G HA2 0.302 4.249 3.960 -0.022 0.000 0.305 178 G HA3 0.302 4.249 3.960 -0.022 0.000 0.305 178 G C -2.109 172.600 174.900 -0.319 0.000 1.260 178 G CA -1.172 43.884 45.100 -0.074 0.000 0.853 178 G HN 0.472 nan 8.290 nan 0.000 0.480 179 K N -0.005 120.134 120.400 -0.435 0.000 2.324 179 K HA 0.634 4.941 4.320 -0.022 0.000 0.253 179 K C -0.135 176.284 176.600 -0.303 0.000 0.932 179 K CA -0.592 55.346 56.287 -0.582 0.000 0.799 179 K CB 2.295 34.215 32.500 -0.966 0.000 1.154 179 K HN 0.354 nan 8.250 nan 0.000 0.425 180 V N 2.978 122.752 119.914 -0.234 0.000 2.788 180 V HA 0.095 4.202 4.120 -0.022 0.000 0.307 180 V C 1.454 177.469 176.094 -0.133 0.000 1.069 180 V CA 1.605 63.817 62.300 -0.146 0.000 1.173 180 V CB 0.701 32.457 31.823 -0.112 0.000 0.925 180 V HN 1.148 nan 8.190 nan 0.000 0.492 181 G N 3.021 111.764 108.800 -0.094 0.000 2.245 181 G HA2 -0.249 3.698 3.960 -0.022 0.000 0.264 181 G HA3 -0.249 3.698 3.960 -0.022 0.000 0.264 181 G C 0.227 175.082 174.900 -0.075 0.000 0.985 181 G CA 0.333 45.387 45.100 -0.076 0.000 0.625 181 G HN 0.756 nan 8.290 nan 0.000 0.536 182 D N 0.321 120.662 120.400 -0.099 0.000 2.382 182 D HA 0.471 5.098 4.640 -0.022 0.000 0.245 182 D C 1.412 177.687 176.300 -0.042 0.000 1.120 182 D CA 0.618 54.570 54.000 -0.080 0.000 0.890 182 D CB 1.391 42.122 40.800 -0.116 0.000 1.201 182 D HN 0.042 nan 8.370 nan 0.000 0.433 183 S N 1.422 117.109 115.700 -0.022 0.000 2.406 183 S HA -0.059 4.398 4.470 -0.022 0.000 0.224 183 S C 0.700 175.302 174.600 0.004 0.000 1.030 183 S CA 0.672 58.867 58.200 -0.009 0.000 0.958 183 S CB -0.087 63.111 63.200 -0.004 0.000 0.811 183 S HN 0.701 nan 8.310 nan 0.000 0.489 184 T N 1.929 116.492 114.554 0.015 0.000 2.817 184 T HA 0.604 4.941 4.350 -0.022 0.000 0.295 184 T C 0.221 174.943 174.700 0.038 0.000 0.958 184 T CA -0.178 61.942 62.100 0.034 0.000 1.157 184 T CB 0.829 69.731 68.868 0.057 0.000 0.898 184 T HN 0.407 nan 8.240 nan 0.000 0.536 185 A N 3.527 126.369 122.820 0.036 0.000 2.492 185 A HA 0.544 4.851 4.320 -0.022 0.000 0.236 185 A C 1.133 178.753 177.584 0.060 0.000 1.078 185 A CA -0.156 51.903 52.037 0.036 0.000 0.773 185 A CB -0.499 18.520 19.000 0.031 0.000 1.023 185 A HN 1.340 nan 8.150 nan 0.000 0.504 186 G N 0.183 109.017 108.800 0.056 0.000 2.398 186 G HA2 0.456 4.403 3.960 -0.022 0.000 0.246 186 G HA3 0.456 4.403 3.960 -0.022 0.000 0.246 186 G C 0.308 175.272 174.900 0.107 0.000 1.289 186 G CA -0.135 45.018 45.100 0.088 0.000 0.869 186 G HN 1.172 nan 8.290 nan 0.000 0.543 187 I N 0.795 121.462 120.570 0.161 0.000 2.428 187 I HA 0.679 4.836 4.170 -0.022 0.000 0.289 187 I C 0.613 176.796 176.117 0.110 0.000 1.019 187 I CA -0.997 60.378 61.300 0.125 0.000 1.351 187 I CB 1.411 39.486 38.000 0.124 0.000 1.412 187 I HN 0.543 nan 8.210 nan 0.000 0.513 188 A N 7.346 130.202 122.820 0.061 0.000 2.483 188 A HA 0.366 4.673 4.320 -0.022 0.000 0.238 188 A C 0.202 177.800 177.584 0.025 0.000 1.070 188 A CA -0.265 51.798 52.037 0.043 0.000 0.770 188 A CB 0.073 19.087 19.000 0.023 0.000 1.008 188 A HN 0.660 nan 8.150 nan 0.000 0.497 189 I N 2.555 123.138 120.570 0.021 0.000 2.352 189 I HA 0.106 4.263 4.170 -0.022 0.000 0.290 189 I C -0.287 175.818 176.117 -0.020 0.000 1.036 189 I CA -0.505 60.789 61.300 -0.009 0.000 1.336 189 I CB 0.156 38.159 38.000 0.005 0.000 1.407 189 I HN 0.488 nan 8.210 nan 0.000 0.497 190 N N 7.619 126.298 118.700 -0.036 0.000 2.401 190 N HA 0.346 5.073 4.740 -0.022 0.000 0.255 190 N C -0.266 175.222 175.510 -0.037 0.000 1.110 190 N CA -0.301 52.729 53.050 -0.033 0.000 0.949 190 N CB 1.294 39.759 38.487 -0.037 0.000 1.110 190 N HN 0.435 nan 8.380 nan 0.000 0.490 191 L N 3.032 124.235 121.223 -0.033 0.000 2.399 191 L HA 0.389 4.716 4.340 -0.022 0.000 0.266 191 L C -1.740 175.104 176.870 -0.044 0.000 1.114 191 L CA -1.836 52.980 54.840 -0.040 0.000 0.804 191 L CB 0.073 42.107 42.059 -0.042 0.000 1.146 191 L HN 0.242 nan 8.230 nan 0.000 0.451 192 P HA -0.056 nan 4.420 nan 0.000 0.259 192 P C -0.118 177.155 177.300 -0.046 0.000 1.163 192 P CA 0.420 63.486 63.100 -0.056 0.000 0.760 192 P CB 0.457 32.105 31.700 -0.087 0.000 0.762 193 S N 0.129 115.810 115.700 -0.032 0.000 2.649 193 S HA 0.185 4.642 4.470 -0.022 0.000 0.246 193 S C 0.481 175.075 174.600 -0.010 0.000 1.057 193 S CA -0.072 58.115 58.200 -0.021 0.000 1.051 193 S CB -0.006 63.183 63.200 -0.018 0.000 1.018 193 S HN 0.556 nan 8.310 nan 0.000 0.569 194 T N -2.118 112.432 114.554 -0.008 0.000 2.883 194 T HA 0.675 5.012 4.350 -0.022 0.000 0.301 194 T C 0.568 175.281 174.700 0.021 0.000 1.158 194 T CA -0.135 61.971 62.100 0.010 0.000 1.007 194 T CB 1.145 70.019 68.868 0.010 0.000 1.186 194 T HN 1.194 nan 8.240 nan 0.000 0.499 195 G N 0.652 109.486 108.800 0.058 0.000 2.272 195 G HA2 -0.181 3.766 3.960 -0.022 0.000 0.280 195 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.280 195 G C 0.437 175.426 174.900 0.148 0.000 1.067 195 G CA 0.309 45.478 45.100 0.115 0.000 0.902 195 G HN 0.893 nan 8.290 nan 0.000 0.500 196 L N -1.122 120.178 121.223 0.129 0.000 2.558 196 L HA 0.285 4.612 4.340 -0.022 0.000 0.225 196 L C 1.210 178.283 176.870 0.339 0.000 1.128 196 L CA 0.587 55.492 54.840 0.107 0.000 0.868 196 L CB 0.002 42.093 42.059 0.054 0.000 1.006 196 L HN 0.402 nan 8.230 nan 0.000 0.454 197 E N -0.813 119.641 120.200 0.424 0.000 2.312 197 E HA 0.392 4.729 4.350 -0.022 0.000 0.267 197 E C -1.727 175.051 176.600 0.296 0.000 0.894 197 E CA -0.752 55.873 56.400 0.374 0.000 0.773 197 E CB 2.800 32.605 29.700 0.174 0.000 1.241 197 E HN -0.085 nan 8.360 nan 0.000 0.432 198 Y N 0.158 120.407 120.300 -0.085 0.000 2.361 198 Y HA 0.515 5.052 4.550 -0.022 0.000 0.328 198 Y C -0.963 174.841 175.900 -0.160 0.000 1.044 198 Y CA -0.401 57.521 58.100 -0.298 0.000 1.085 198 Y CB 1.432 39.394 38.460 -0.831 0.000 1.194 198 Y HN 0.582 nan 8.280 nan 0.000 0.438 199 A N 3.606 125.961 122.820 -0.775 0.000 2.545 199 A HA 0.648 4.955 4.320 -0.022 0.000 0.263 199 A C 1.272 178.488 177.584 -0.613 0.000 1.202 199 A CA 0.469 52.199 52.037 -0.512 0.000 0.959 199 A CB -0.424 18.431 19.000 -0.243 0.000 1.124 199 A HN 1.865 nan 8.150 nan 0.000 0.543 200 G N 0.658 108.780 108.800 -1.130 0.000 3.597 200 G HA2 -0.265 3.682 3.960 -0.022 0.000 0.256 200 G HA3 -0.265 3.682 3.960 -0.022 0.000 0.256 200 G C 0.468 175.177 174.900 -0.317 0.000 1.792 200 G CA 0.125 44.861 45.100 -0.607 0.000 1.219 200 G HN 0.833 nan 8.290 nan 0.000 0.577 201 K N 0.349 120.638 120.400 -0.184 0.000 3.016 201 K HA -0.110 4.197 4.320 -0.022 0.000 0.262 201 K C 1.239 177.816 176.600 -0.038 0.000 1.043 201 K CA 1.427 57.656 56.287 -0.097 0.000 0.761 201 K CB -1.807 30.631 32.500 -0.102 0.000 1.230 201 K HN 2.643 nan 8.250 nan 0.000 0.485 202 G N 0.077 108.867 108.800 -0.017 0.000 2.160 202 G HA2 -0.359 3.587 3.960 -0.022 0.000 0.251 202 G HA3 -0.359 3.587 3.960 -0.022 0.000 0.251 202 G C 0.082 175.004 174.900 0.037 0.000 1.008 202 G CA 0.865 45.978 45.100 0.021 0.000 0.724 202 G HN 0.856 nan 8.290 nan 0.000 0.514 203 T N -2.339 112.250 114.554 0.058 0.000 2.916 203 T HA 0.828 5.165 4.350 -0.022 0.000 0.292 203 T C -0.080 174.740 174.700 0.199 0.000 1.055 203 T CA 0.408 62.571 62.100 0.105 0.000 1.009 203 T CB 2.596 71.530 68.868 0.110 0.000 1.118 203 T HN 1.234 nan 8.240 nan 0.000 0.497 204 T N -0.317 114.296 114.554 0.098 0.000 2.932 204 T HA 0.669 5.005 4.350 -0.022 0.000 0.289 204 T C 0.147 174.727 174.700 -0.201 0.000 1.039 204 T CA -1.030 61.065 62.100 -0.009 0.000 1.024 204 T CB 0.677 69.540 68.868 -0.009 0.000 1.090 204 T HN 0.714 nan 8.240 nan 0.000 0.496 205 I N 2.494 122.733 120.570 -0.552 0.000 2.587 205 I HA 0.073 4.230 4.170 -0.022 0.000 0.284 205 I C 0.390 176.189 176.117 -0.530 0.000 1.134 205 I CA -0.037 60.846 61.300 -0.694 0.000 1.410 205 I CB 0.205 37.513 38.000 -1.152 0.000 1.392 205 I HN 0.682 nan 8.210 nan 0.000 0.545 206 D N 6.861 127.068 120.400 -0.321 0.000 2.352 206 D HA 0.076 4.703 4.640 -0.022 0.000 0.245 206 D C 0.470 176.651 176.300 -0.199 0.000 1.224 206 D CA -0.021 53.881 54.000 -0.163 0.000 0.879 206 D CB 0.461 41.223 40.800 -0.064 0.000 1.057 206 D HN 0.291 nan 8.370 nan 0.000 0.491 207 F N 2.370 122.303 119.950 -0.028 0.000 2.802 207 F HA 0.044 4.558 4.527 -0.022 0.000 0.300 207 F C 2.219 178.014 175.800 -0.008 0.000 1.168 207 F CA 0.042 58.030 58.000 -0.020 0.000 1.433 207 F CB -0.226 38.751 39.000 -0.039 0.000 1.115 207 F HN 0.477 nan 8.300 nan 0.000 0.582 208 N N 0.903 119.680 118.700 0.128 0.000 2.148 208 N HA -0.123 4.603 4.740 -0.022 0.000 0.186 208 N C 1.628 177.165 175.510 0.046 0.000 1.031 208 N CA 0.937 54.035 53.050 0.079 0.000 0.848 208 N CB 0.093 38.614 38.487 0.055 0.000 1.005 208 N HN 0.233 nan 8.380 nan 0.000 0.427 209 K N -0.023 120.390 120.400 0.021 0.000 2.365 209 K HA 0.069 4.376 4.320 -0.022 0.000 0.197 209 K C 0.176 176.776 176.600 -0.000 0.000 1.042 209 K CA 0.326 56.617 56.287 0.006 0.000 0.987 209 K CB 0.282 32.782 32.500 -0.001 0.000 0.779 209 K HN 0.123 nan 8.250 nan 0.000 0.484 210 T N 1.812 116.359 114.554 -0.011 0.000 2.851 210 T HA 0.202 4.539 4.350 -0.022 0.000 0.298 210 T C 0.379 175.089 174.700 0.017 0.000 0.977 210 T CA -0.249 61.842 62.100 -0.014 0.000 1.126 210 T CB 0.498 69.321 68.868 -0.074 0.000 0.916 210 T HN 0.181 nan 8.240 nan 0.000 0.529 211 L N 1.244 122.467 121.223 -0.001 0.000 3.762 211 L HA -0.202 4.125 4.340 -0.022 0.000 0.460 211 L C 0.528 177.414 176.870 0.026 0.000 1.255 211 L CA 0.535 55.386 54.840 0.019 0.000 0.783 211 L CB -1.272 40.827 42.059 0.068 0.000 1.600 211 L HN 0.579 nan 8.230 nan 0.000 0.862 212 K N -0.143 120.262 120.400 0.009 0.000 2.208 212 K HA 0.689 4.996 4.320 -0.022 0.000 0.247 212 K C -0.162 176.431 176.600 -0.012 0.000 0.953 212 K CA -0.791 55.500 56.287 0.007 0.000 0.837 212 K CB 1.953 34.457 32.500 0.006 0.000 1.131 212 K HN -0.037 nan 8.250 nan 0.000 0.431 213 V N 2.624 122.528 119.914 -0.016 0.000 2.583 213 V HA 0.087 4.194 4.120 -0.022 0.000 0.287 213 V C -0.382 175.678 176.094 -0.058 0.000 1.051 213 V CA -0.152 62.122 62.300 -0.043 0.000 1.010 213 V CB 1.253 33.052 31.823 -0.041 0.000 0.988 213 V HN 0.797 nan 8.190 nan 0.000 0.478 214 D N 3.713 124.063 120.400 -0.084 0.000 2.420 214 D HA 0.274 4.901 4.640 -0.022 0.000 0.255 214 D C -0.793 175.424 176.300 -0.139 0.000 1.185 214 D CA -0.296 53.650 54.000 -0.089 0.000 0.904 214 D CB 1.721 42.482 40.800 -0.065 0.000 1.102 214 D HN 0.362 nan 8.370 nan 0.000 0.534 215 V N 4.175 123.987 119.914 -0.171 0.000 2.432 215 V HA 0.641 4.748 4.120 -0.022 0.000 0.275 215 V C -0.148 175.855 176.094 -0.152 0.000 1.043 215 V CA -0.019 62.139 62.300 -0.236 0.000 0.925 215 V CB 1.141 32.755 31.823 -0.350 0.000 0.985 215 V HN 0.686 nan 8.190 nan 0.000 0.466 216 T N 3.080 117.552 114.554 -0.136 0.000 2.795 216 T HA 0.700 5.037 4.350 -0.022 0.000 0.282 216 T C 0.831 175.478 174.700 -0.089 0.000 0.980 216 T CA 0.079 62.124 62.100 -0.092 0.000 1.012 216 T CB 1.207 70.033 68.868 -0.070 0.000 0.936 216 T HN 2.040 nan 8.240 nan 0.000 0.457 217 G N 1.413 110.170 108.800 -0.073 0.000 2.184 217 G HA2 0.130 4.077 3.960 -0.022 0.000 0.206 217 G HA3 0.130 4.077 3.960 -0.022 0.000 0.206 217 G C 1.039 175.888 174.900 -0.084 0.000 0.995 217 G CA 0.319 45.380 45.100 -0.066 0.000 0.651 217 G HN 1.794 nan 8.290 nan 0.000 0.511 218 G N 0.865 109.608 108.800 -0.095 0.000 2.678 218 G HA2 -0.243 3.704 3.960 -0.022 0.000 0.362 218 G HA3 -0.243 3.704 3.960 -0.022 0.000 0.362 218 G C 2.028 176.826 174.900 -0.170 0.000 1.169 218 G CA 3.263 48.302 45.100 -0.103 0.000 0.933 218 G HN 2.096 nan 8.290 nan 0.000 0.587 219 S N -1.552 114.087 115.700 -0.102 0.000 2.419 219 S HA 0.064 4.520 4.470 -0.022 0.000 0.235 219 S C 1.213 175.758 174.600 -0.091 0.000 1.019 219 S CA 2.185 60.340 58.200 -0.074 0.000 0.982 219 S CB -0.153 63.064 63.200 0.027 0.000 0.789 219 S HN 0.996 nan 8.310 nan 0.000 0.490 220 T N 4.005 118.511 114.554 -0.081 0.000 3.331 220 T HA 0.451 4.788 4.350 -0.022 0.000 0.381 220 T C -2.969 171.692 174.700 -0.064 0.000 1.656 220 T CA -1.355 60.723 62.100 -0.036 0.000 1.453 220 T CB 1.282 70.156 68.868 0.009 0.000 1.066 220 T HN 0.203 nan 8.240 nan 0.000 0.655 221 P HA 0.254 nan 4.420 nan 0.000 0.276 221 P C 0.619 177.906 177.300 -0.020 0.000 1.230 221 P CA -0.371 62.677 63.100 -0.088 0.000 0.776 221 P CB 0.967 32.621 31.700 -0.077 0.000 0.888 222 S N 1.481 117.162 115.700 -0.032 0.000 2.497 222 S HA 0.563 5.020 4.470 -0.022 0.000 0.218 222 S C 0.591 175.179 174.600 -0.021 0.000 1.023 222 S CA 0.100 58.293 58.200 -0.013 0.000 0.913 222 S CB 0.128 63.318 63.200 -0.016 0.000 0.800 222 S HN 0.643 nan 8.310 nan 0.000 0.505 223 A N 0.410 123.196 122.820 -0.056 0.000 2.608 223 A HA 0.699 5.006 4.320 -0.022 0.000 0.292 223 A C -1.650 175.843 177.584 -0.152 0.000 1.066 223 A CA -0.679 51.313 52.037 -0.074 0.000 0.676 223 A CB 1.301 20.267 19.000 -0.057 0.000 1.277 223 A HN 0.455 nan 8.150 nan 0.000 0.413 224 V N 0.128 119.945 119.914 -0.163 0.000 2.686 224 V HA 0.844 4.951 4.120 -0.022 0.000 0.306 224 V C 0.170 176.179 176.094 -0.141 0.000 1.065 224 V CA 0.042 62.200 62.300 -0.237 0.000 0.894 224 V CB 1.408 32.994 31.823 -0.396 0.000 1.004 224 V HN 1.887 nan 8.190 nan 0.000 0.424 225 A N 3.657 126.403 122.820 -0.123 0.000 2.479 225 A HA 0.987 5.294 4.320 -0.022 0.000 0.296 225 A C -1.298 176.243 177.584 -0.072 0.000 1.121 225 A CA -0.707 51.282 52.037 -0.081 0.000 0.743 225 A CB 2.238 21.201 19.000 -0.062 0.000 1.323 225 A HN 0.741 nan 8.150 nan 0.000 0.415 226 V N 1.664 121.546 119.914 -0.053 0.000 2.540 226 V HA 0.535 4.642 4.120 -0.022 0.000 0.302 226 V C 0.543 176.614 176.094 -0.039 0.000 1.035 226 V CA -0.349 61.927 62.300 -0.041 0.000 0.873 226 V CB 1.629 33.433 31.823 -0.031 0.000 0.992 226 V HN 1.128 nan 8.190 nan 0.000 0.428 227 S N 3.439 119.119 115.700 -0.033 0.000 2.603 227 S HA 0.650 5.107 4.470 -0.022 0.000 0.268 227 S C 0.615 175.184 174.600 -0.051 0.000 1.317 227 S CA 0.065 58.246 58.200 -0.032 0.000 1.012 227 S CB 1.572 64.760 63.200 -0.019 0.000 0.926 227 S HN 1.030 nan 8.310 nan 0.000 0.539 228 G N 0.150 108.913 108.800 -0.062 0.000 2.829 228 G HA2 0.486 4.433 3.960 -0.022 0.000 0.173 228 G HA3 0.486 4.433 3.960 -0.022 0.000 0.173 228 G C -0.718 174.117 174.900 -0.108 0.000 1.476 228 G CA -0.938 44.078 45.100 -0.139 0.000 1.072 228 G HN 0.561 nan 8.290 nan 0.000 0.577 229 F N 0.150 120.103 119.950 0.004 0.000 2.543 229 F HA 0.412 4.927 4.527 -0.021 0.000 0.375 229 F C 0.472 176.241 175.800 -0.053 0.000 1.075 229 F CA -0.382 57.587 58.000 -0.051 0.000 1.225 229 F CB 1.117 40.110 39.000 -0.012 0.000 1.099 229 F HN -0.113 nan 8.300 nan 0.000 0.561 230 V N 3.004 122.983 119.914 0.108 0.000 2.444 230 V HA 0.447 4.554 4.120 -0.022 0.000 0.294 230 V C -0.084 175.997 176.094 -0.023 0.000 1.022 230 V CA -0.873 61.450 62.300 0.039 0.000 0.850 230 V CB 1.935 33.764 31.823 0.011 0.000 0.992 230 V HN 0.850 nan 8.190 nan 0.000 0.426 231 T N 2.021 116.575 114.554 0.001 0.000 2.943 231 T HA 0.747 5.084 4.350 -0.022 0.000 0.284 231 T C -0.532 174.163 174.700 -0.008 0.000 1.015 231 T CA -0.888 61.200 62.100 -0.020 0.000 1.042 231 T CB 1.929 70.829 68.868 0.054 0.000 1.055 231 T HN 0.753 nan 8.240 nan 0.000 0.500 232 K N 0.609 121.001 120.400 -0.012 0.000 2.295 232 K HA 0.567 4.874 4.320 -0.022 0.000 0.239 232 K C -1.231 175.380 176.600 0.018 0.000 0.991 232 K CA -1.069 55.221 56.287 0.004 0.000 0.845 232 K CB 1.019 33.519 32.500 0.000 0.000 1.197 232 K HN 0.364 nan 8.250 nan 0.000 0.441 233 D N 1.660 122.072 120.400 0.019 0.000 2.424 233 D HA -0.027 4.600 4.640 -0.022 0.000 0.244 233 D C 0.449 176.763 176.300 0.024 0.000 1.134 233 D CA 0.053 54.068 54.000 0.024 0.000 0.881 233 D CB 0.926 41.739 40.800 0.022 0.000 1.191 233 D HN 0.520 nan 8.370 nan 0.000 0.445 234 D N 0.376 120.793 120.400 0.029 0.000 2.108 234 D HA -0.111 4.515 4.640 -0.022 0.000 0.190 234 D C 1.196 177.503 176.300 0.012 0.000 0.995 234 D CA 1.514 55.529 54.000 0.024 0.000 0.834 234 D CB 0.261 41.077 40.800 0.026 0.000 0.967 234 D HN 0.577 nan 8.370 nan 0.000 0.446 235 T N -1.860 112.699 114.554 0.008 0.000 2.804 235 T HA 0.311 4.648 4.350 -0.022 0.000 0.272 235 T C 0.387 175.089 174.700 0.004 0.000 0.986 235 T CA -0.473 61.625 62.100 -0.003 0.000 0.999 235 T CB 1.261 70.115 68.868 -0.024 0.000 1.307 235 T HN -0.126 nan 8.240 nan 0.000 0.586 236 D N -0.413 119.985 120.400 -0.003 0.000 2.333 236 D HA 0.144 4.771 4.640 -0.022 0.000 0.208 236 D C 0.422 176.729 176.300 0.011 0.000 0.984 236 D CA -0.117 53.885 54.000 0.002 0.000 0.873 236 D CB -0.661 40.136 40.800 -0.005 0.000 0.935 236 D HN 0.247 nan 8.370 nan 0.000 0.521 237 L N 1.303 122.530 121.223 0.008 0.000 2.485 237 L HA 0.316 4.643 4.340 -0.022 0.000 0.275 237 L C 1.129 178.054 176.870 0.091 0.000 1.207 237 L CA -0.470 54.392 54.840 0.038 0.000 0.855 237 L CB -0.212 41.848 42.059 0.001 0.000 1.114 237 L HN 0.074 nan 8.230 nan 0.000 0.485 238 A N 3.463 126.353 122.820 0.117 0.000 2.455 238 A HA 0.050 4.357 4.320 -0.022 0.000 0.244 238 A C 1.450 179.104 177.584 0.116 0.000 1.099 238 A CA 0.254 52.344 52.037 0.089 0.000 0.786 238 A CB -0.003 19.028 19.000 0.052 0.000 1.051 238 A HN 0.878 nan 8.150 nan 0.000 0.508 239 K N -0.155 120.261 120.400 0.027 0.000 1.963 239 K HA -0.087 4.220 4.320 -0.022 0.000 0.216 239 K C 1.296 177.822 176.600 -0.123 0.000 1.045 239 K CA 1.738 58.024 56.287 -0.002 0.000 0.954 239 K CB -0.284 32.198 32.500 -0.029 0.000 0.732 239 K HN 0.896 nan 8.250 nan 0.000 0.442 240 S N -1.650 113.893 115.700 -0.262 0.000 2.647 240 S HA 0.750 5.207 4.470 -0.022 0.000 0.284 240 S C 0.503 174.632 174.600 -0.785 0.000 1.134 240 S CA -0.481 57.389 58.200 -0.551 0.000 1.027 240 S CB 1.597 64.612 63.200 -0.308 0.000 1.180 240 S HN 0.641 nan 8.310 nan 0.000 0.521 241 G N -0.954 107.388 108.800 -0.763 0.000 2.288 241 G HA2 0.384 4.331 3.960 -0.022 0.000 0.227 241 G HA3 0.384 4.331 3.960 -0.022 0.000 0.227 241 G C -1.260 173.552 174.900 -0.146 0.000 1.339 241 G CA -0.175 44.694 45.100 -0.385 0.000 1.057 241 G HN 1.176 nan 8.290 nan 0.000 0.470 242 T N 0.640 115.273 114.554 0.132 0.000 3.193 242 T HA 0.612 4.949 4.350 -0.022 0.000 0.332 242 T C -0.312 174.526 174.700 0.230 0.000 1.208 242 T CA -0.036 62.196 62.100 0.220 0.000 1.080 242 T CB 1.298 70.230 68.868 0.106 0.000 1.180 242 T HN 1.063 nan 8.240 nan 0.000 0.469 243 I N 0.750 121.438 120.570 0.196 0.000 2.957 243 I HA 0.715 4.872 4.170 -0.022 0.000 0.310 243 I C -0.469 175.711 176.117 0.105 0.000 1.063 243 I CA -1.062 60.297 61.300 0.098 0.000 1.033 243 I CB 2.062 40.053 38.000 -0.016 0.000 1.230 243 I HN 0.407 nan 8.210 nan 0.000 0.447 244 N N 2.619 121.384 118.700 0.109 0.000 2.540 244 N HA 0.332 5.059 4.740 -0.022 0.000 0.275 244 N C -1.340 174.292 175.510 0.203 0.000 1.053 244 N CA -0.228 52.910 53.050 0.146 0.000 0.876 244 N CB 2.134 40.688 38.487 0.111 0.000 1.284 244 N HN 0.478 nan 8.380 nan 0.000 0.518 245 V N 3.080 123.154 119.914 0.268 0.000 2.614 245 V HA 0.353 4.460 4.120 -0.022 0.000 0.291 245 V C 0.690 176.961 176.094 0.295 0.000 1.049 245 V CA -0.270 62.230 62.300 0.332 0.000 1.038 245 V CB 0.921 32.945 31.823 0.334 0.000 0.980 245 V HN 0.535 nan 8.190 nan 0.000 0.481 246 R N 2.999 123.608 120.500 0.182 0.000 2.483 246 R HA 0.579 4.906 4.340 -0.022 0.000 0.303 246 R C -1.699 174.662 176.300 0.102 0.000 0.987 246 R CA -0.444 55.732 56.100 0.127 0.000 0.881 246 R CB 1.831 32.133 30.300 0.005 0.000 1.177 246 R HN 0.560 nan 8.270 nan 0.000 0.451 247 V N 7.122 127.148 119.914 0.188 0.000 2.288 247 V HA 0.334 4.441 4.120 -0.022 0.000 0.266 247 V C 0.366 176.542 176.094 0.138 0.000 1.048 247 V CA -0.335 62.063 62.300 0.163 0.000 0.842 247 V CB 0.500 32.478 31.823 0.258 0.000 1.064 247 V HN 0.651 nan 8.190 nan 0.000 0.472 248 I N 3.309 123.934 120.570 0.091 0.000 2.924 248 I HA 0.467 4.624 4.170 -0.022 0.000 0.316 248 I C 0.275 176.429 176.117 0.062 0.000 1.014 248 I CA -0.686 60.676 61.300 0.103 0.000 1.106 248 I CB 1.819 39.862 38.000 0.072 0.000 1.311 248 I HN 0.506 nan 8.210 nan 0.000 0.502 249 N N 0.000 118.732 118.700 0.054 0.000 1.763 249 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 249 N CA 0.000 53.066 53.050 0.027 0.000 0.885 249 N CB 0.000 38.489 38.487 0.004 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667