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 1gck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGLSRRVQA MKPSATVAVN AKALELRRQG VDLVALTAGE PDFDTPEHVK DATA SEQUENCE EAARRALAQG KTKYAPPAGI PELREALAEK FRRENGLSVT PEETIVTVGG DATA SEQUENCE SQALFNLFQA ILDPGDEVIV LSPYWVSYPE MVRFAGGVVV EVETLPEEGF DATA SEQUENCE VPDPERVRRA ITPRTKALVV NSPNNPTGAV YPKEVLEALA RLAVEHDFYL DATA SEQUENCE VSDEIYEHLL YEGEHFSPGR VAPEHTLTVN GAAKAFAMTG WRIGYACGPK DATA SEQUENCE EVIKAMASVS RQSTTSPDTI AQWATLEALT NQEASRAFVE MAREAYRRRR DATA SEQUENCE DLLLEGLTAL GLKAVRPSGA FYVLMDTSPI APDEVRAAER LLEAGVAVVP DATA SEQUENCE GTDFAAFGHV RLSYATSEEN LRKALERFAR VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 R N 0.118 120.619 120.500 0.002 0.000 2.710 2 R HA 0.692 5.031 4.340 -0.001 0.000 0.270 2 R C -0.973 175.329 176.300 0.003 0.000 1.021 2 R CA -0.147 55.955 56.100 0.003 0.000 0.889 2 R CB 2.609 32.911 30.300 0.004 0.000 1.243 2 R HN 0.354 nan 8.270 nan 0.000 0.464 3 G N 1.231 110.034 108.800 0.005 0.000 2.428 3 G HA2 0.026 3.986 3.960 -0.001 0.000 0.681 3 G HA3 0.026 3.986 3.960 -0.001 0.000 0.681 3 G C -1.594 173.310 174.900 0.007 0.000 1.340 3 G CA -1.129 43.974 45.100 0.005 0.000 0.915 3 G HN 0.180 nan 8.290 nan 0.000 0.645 4 L N 0.980 122.209 121.223 0.009 0.000 2.472 4 L HA 0.598 4.937 4.340 -0.001 0.000 0.260 4 L C 1.823 178.695 176.870 0.004 0.000 1.209 4 L CA -0.026 54.822 54.840 0.013 0.000 0.817 4 L CB 0.825 42.897 42.059 0.021 0.000 1.106 4 L HN 1.168 nan 8.230 nan 0.000 0.479 5 S N 1.205 116.907 115.700 0.003 0.000 2.593 5 S HA 0.249 4.718 4.470 -0.001 0.000 0.269 5 S C 1.214 175.794 174.600 -0.034 0.000 1.334 5 S CA -0.471 57.715 58.200 -0.022 0.000 1.015 5 S CB 0.852 64.030 63.200 -0.037 0.000 0.912 5 S HN 0.524 nan 8.310 nan 0.000 0.541 6 R N 1.199 121.667 120.500 -0.054 0.000 2.091 6 R HA -0.153 4.187 4.340 -0.001 0.000 0.238 6 R C 2.659 178.913 176.300 -0.077 0.000 1.136 6 R CA 1.970 58.036 56.100 -0.057 0.000 0.959 6 R CB -0.340 29.921 30.300 -0.065 0.000 0.856 6 R HN 0.869 nan 8.270 nan 0.000 0.437 7 R N -0.238 120.172 120.500 -0.150 0.000 2.152 7 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 7 R C 1.778 178.041 176.300 -0.061 0.000 1.117 7 R CA 1.413 57.369 56.100 -0.240 0.000 0.981 7 R CB -0.378 29.543 30.300 -0.632 0.000 0.870 7 R HN 0.069 nan 8.270 nan 0.000 0.451 8 V N 1.419 121.347 119.914 0.024 0.000 2.599 8 V HA -0.099 4.021 4.120 -0.001 0.000 0.245 8 V C 2.295 178.437 176.094 0.080 0.000 1.046 8 V CA 1.352 63.744 62.300 0.152 0.000 1.065 8 V CB -0.273 31.639 31.823 0.148 0.000 0.703 8 V HN 0.305 nan 8.190 nan 0.000 0.464 9 Q N 0.375 120.196 119.800 0.034 0.000 2.119 9 Q HA -0.061 4.278 4.340 -0.001 0.000 0.201 9 Q C 2.047 178.059 176.000 0.019 0.000 0.972 9 Q CA 1.612 57.427 55.803 0.020 0.000 0.847 9 Q CB -0.304 28.437 28.738 0.005 0.000 0.903 9 Q HN 0.626 nan 8.270 nan 0.000 0.433 10 A N 0.037 122.866 122.820 0.015 0.000 2.276 10 A HA 0.118 4.437 4.320 -0.001 0.000 0.212 10 A C 0.472 178.073 177.584 0.028 0.000 1.230 10 A CA -0.044 52.000 52.037 0.011 0.000 0.844 10 A CB -0.237 18.758 19.000 -0.009 0.000 0.860 10 A HN 0.220 nan 8.150 nan 0.000 0.486 11 M N 0.800 120.431 119.600 0.051 0.000 2.217 11 M HA 0.156 4.635 4.480 -0.001 0.000 0.354 11 M C 0.461 176.772 176.300 0.017 0.000 1.225 11 M CA 0.034 55.365 55.300 0.050 0.000 1.137 11 M CB 0.876 33.517 32.600 0.069 0.000 1.576 11 M HN 0.212 nan 8.290 nan 0.000 0.461 12 K N 4.033 124.434 120.400 0.002 0.000 2.368 12 K HA 0.310 4.630 4.320 -0.001 0.000 0.282 12 K C -2.396 174.194 176.600 -0.016 0.000 1.035 12 K CA -1.270 55.013 56.287 -0.006 0.000 0.973 12 K CB 0.451 32.945 32.500 -0.009 0.000 0.957 12 K HN 0.299 nan 8.250 nan 0.000 0.474 13 P HA 0.016 nan 4.420 nan 0.000 0.272 13 P C -1.034 176.252 177.300 -0.023 0.000 1.223 13 P CA -0.404 62.688 63.100 -0.013 0.000 0.784 13 P CB 1.138 32.837 31.700 -0.002 0.000 0.923 14 S N 0.787 116.468 115.700 -0.032 0.000 2.537 14 S HA 0.474 4.943 4.470 -0.001 0.000 0.275 14 S C 1.055 175.643 174.600 -0.021 0.000 1.272 14 S CA -0.104 58.069 58.200 -0.045 0.000 1.050 14 S CB 0.416 63.580 63.200 -0.061 0.000 0.961 14 S HN 0.446 nan 8.310 nan 0.000 0.496 15 A N 3.768 126.578 122.820 -0.017 0.000 2.030 15 A HA 0.121 4.440 4.320 -0.001 0.000 0.215 15 A C 1.941 179.535 177.584 0.016 0.000 1.164 15 A CA 1.073 53.118 52.037 0.012 0.000 0.697 15 A CB -0.888 18.133 19.000 0.036 0.000 0.827 15 A HN 0.805 nan 8.150 nan 0.000 0.457 16 T N -0.194 114.360 114.554 -0.000 0.000 2.962 16 T HA -0.068 4.281 4.350 -0.001 0.000 0.270 16 T C 1.669 176.382 174.700 0.020 0.000 1.088 16 T CA 1.424 63.536 62.100 0.020 0.000 1.127 16 T CB -0.172 68.702 68.868 0.011 0.000 0.883 16 T HN 0.148 nan 8.240 nan 0.000 0.493 17 V N 1.322 121.239 119.914 0.005 0.000 2.871 17 V HA -0.003 4.116 4.120 -0.001 0.000 0.256 17 V C 2.748 178.851 176.094 0.015 0.000 1.082 17 V CA 1.223 63.528 62.300 0.008 0.000 1.105 17 V CB -0.949 30.872 31.823 -0.003 0.000 0.713 17 V HN 0.513 nan 8.190 nan 0.000 0.473 18 A N -0.096 122.735 122.820 0.018 0.000 1.897 18 A HA -0.081 4.238 4.320 -0.001 0.000 0.215 18 A C 2.297 179.898 177.584 0.028 0.000 1.181 18 A CA 1.698 53.747 52.037 0.021 0.000 0.620 18 A CB -0.389 18.625 19.000 0.023 0.000 0.821 18 A HN 0.336 nan 8.150 nan 0.000 0.443 19 V N 1.924 121.859 119.914 0.035 0.000 2.591 19 V HA -0.122 3.997 4.120 -0.001 0.000 0.249 19 V C 1.861 177.979 176.094 0.041 0.000 1.053 19 V CA 1.680 64.005 62.300 0.042 0.000 1.068 19 V CB -0.819 31.036 31.823 0.053 0.000 0.689 19 V HN 0.897 nan 8.190 nan 0.000 0.462 20 N N 0.448 119.171 118.700 0.038 0.000 2.276 20 N HA 0.172 4.911 4.740 -0.001 0.000 0.212 20 N C 1.053 176.580 175.510 0.028 0.000 1.127 20 N CA 0.819 53.892 53.050 0.037 0.000 0.834 20 N CB 0.876 39.390 38.487 0.046 0.000 1.014 20 N HN 0.367 nan 8.380 nan 0.000 0.491 21 A N 1.302 124.137 122.820 0.025 0.000 1.973 21 A HA 0.109 4.428 4.320 -0.001 0.000 0.210 21 A C 2.096 179.693 177.584 0.022 0.000 1.200 21 A CA 0.341 52.390 52.037 0.020 0.000 0.707 21 A CB 0.013 19.023 19.000 0.016 0.000 0.862 21 A HN 0.228 nan 8.150 nan 0.000 0.461 22 K N 0.362 120.777 120.400 0.025 0.000 2.155 22 K HA 0.085 4.404 4.320 -0.001 0.000 0.203 22 K C 2.191 178.808 176.600 0.028 0.000 1.052 22 K CA 0.906 57.208 56.287 0.026 0.000 0.948 22 K CB -0.245 32.272 32.500 0.028 0.000 0.728 22 K HN 0.375 nan 8.250 nan 0.000 0.448 23 A N 1.707 124.546 122.820 0.032 0.000 1.883 23 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 23 A C 2.088 179.687 177.584 0.026 0.000 1.186 23 A CA 1.323 53.379 52.037 0.032 0.000 0.624 23 A CB -0.652 18.371 19.000 0.038 0.000 0.822 23 A HN 0.184 nan 8.150 nan 0.000 0.444 24 L N -0.914 120.323 121.223 0.024 0.000 2.376 24 L HA -0.046 4.293 4.340 -0.001 0.000 0.219 24 L C 2.358 179.238 176.870 0.016 0.000 1.133 24 L CA 0.768 55.620 54.840 0.019 0.000 0.816 24 L CB -0.079 41.991 42.059 0.019 0.000 0.933 24 L HN 0.382 nan 8.230 nan 0.000 0.449 25 E N -0.251 119.959 120.200 0.017 0.000 2.447 25 E HA 0.024 4.373 4.350 -0.001 0.000 0.195 25 E C 2.052 178.661 176.600 0.015 0.000 1.028 25 E CA 0.335 56.743 56.400 0.014 0.000 0.876 25 E CB 0.445 30.154 29.700 0.014 0.000 0.885 25 E HN 0.491 nan 8.360 nan 0.000 0.500 26 L N -0.141 121.092 121.223 0.017 0.000 2.249 26 L HA 0.043 4.382 4.340 -0.001 0.000 0.207 26 L C 2.498 179.377 176.870 0.014 0.000 1.090 26 L CA 0.302 55.151 54.840 0.016 0.000 0.802 26 L CB -0.126 41.944 42.059 0.019 0.000 0.947 26 L HN -0.127 nan 8.230 nan 0.000 0.453 27 R N 0.411 120.920 120.500 0.015 0.000 2.090 27 R HA -0.086 4.253 4.340 -0.001 0.000 0.228 27 R C 2.244 178.550 176.300 0.010 0.000 1.110 27 R CA 0.931 57.038 56.100 0.012 0.000 0.973 27 R CB -0.323 29.986 30.300 0.014 0.000 0.869 27 R HN 0.111 nan 8.270 nan 0.000 0.440 28 R N 0.880 121.386 120.500 0.010 0.000 2.235 28 R HA -0.058 4.281 4.340 -0.001 0.000 0.213 28 R C 1.896 178.201 176.300 0.008 0.000 1.059 28 R CA 1.107 57.213 56.100 0.009 0.000 0.997 28 R CB -0.157 30.149 30.300 0.009 0.000 0.884 28 R HN 0.126 nan 8.270 nan 0.000 0.462 29 Q N -1.344 118.461 119.800 0.009 0.000 2.245 29 Q HA 0.083 4.422 4.340 -0.001 0.000 0.201 29 Q C 0.765 176.769 176.000 0.007 0.000 0.955 29 Q CA 1.512 57.320 55.803 0.008 0.000 0.870 29 Q CB 0.338 29.082 28.738 0.009 0.000 0.945 29 Q HN 0.455 nan 8.270 nan 0.000 0.461 30 G N -1.051 107.753 108.800 0.007 0.000 2.184 30 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.206 30 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.206 30 G C -0.233 174.670 174.900 0.005 0.000 0.995 30 G CA 0.017 45.120 45.100 0.005 0.000 0.651 30 G HN 0.209 nan 8.290 nan 0.000 0.511 31 V N 1.281 121.198 119.914 0.007 0.000 2.540 31 V HA 0.287 4.406 4.120 -0.001 0.000 0.297 31 V C 0.762 176.859 176.094 0.004 0.000 1.024 31 V CA 0.598 62.902 62.300 0.006 0.000 1.105 31 V CB 1.283 33.112 31.823 0.009 0.000 0.938 31 V HN 0.435 nan 8.190 nan 0.000 0.482 32 D N 5.385 125.785 120.400 0.001 0.000 2.374 32 D HA 0.442 5.081 4.640 -0.001 0.000 0.240 32 D C -0.673 175.624 176.300 -0.005 0.000 1.229 32 D CA -0.337 53.661 54.000 -0.003 0.000 0.895 32 D CB 0.236 41.032 40.800 -0.006 0.000 1.046 32 D HN 0.423 nan 8.370 nan 0.000 0.498 33 L N 3.046 124.267 121.223 -0.002 0.000 2.406 33 L HA 0.520 4.859 4.340 -0.001 0.000 0.272 33 L C -0.297 176.570 176.870 -0.005 0.000 0.980 33 L CA -1.577 53.261 54.840 -0.003 0.000 0.831 33 L CB 0.724 42.789 42.059 0.009 0.000 1.253 33 L HN 0.134 nan 8.230 nan 0.000 0.406 34 V N 0.478 120.380 119.914 -0.020 0.000 2.811 34 V HA 0.897 5.016 4.120 -0.001 0.000 0.302 34 V C 0.553 176.645 176.094 -0.003 0.000 1.063 34 V CA 0.048 62.335 62.300 -0.021 0.000 1.088 34 V CB 0.959 32.754 31.823 -0.047 0.000 0.982 34 V HN 1.256 nan 8.190 nan 0.000 0.485 35 A N 5.018 127.844 122.820 0.011 0.000 2.310 35 A HA 0.721 5.040 4.320 -0.001 0.000 0.304 35 A C -0.041 177.575 177.584 0.053 0.000 1.231 35 A CA -0.713 51.347 52.037 0.038 0.000 0.799 35 A CB 0.711 19.737 19.000 0.044 0.000 1.162 35 A HN 0.998 nan 8.150 nan 0.000 0.486 36 L N 2.836 124.108 121.223 0.082 0.000 2.888 36 L HA 0.126 4.465 4.340 -0.001 0.000 0.237 36 L C 1.517 178.469 176.870 0.138 0.000 1.288 36 L CA 0.496 55.404 54.840 0.113 0.000 1.110 36 L CB -0.441 41.712 42.059 0.157 0.000 1.441 36 L HN 0.866 nan 8.230 nan 0.000 0.474 37 T N -3.981 110.647 114.554 0.124 0.000 3.105 37 T HA 0.312 4.661 4.350 -0.001 0.000 0.253 37 T C 0.830 175.636 174.700 0.177 0.000 1.047 37 T CA -0.119 62.068 62.100 0.145 0.000 0.944 37 T CB 0.294 69.235 68.868 0.121 0.000 1.016 37 T HN 0.222 nan 8.240 nan 0.000 0.544 38 A N 1.034 123.954 122.820 0.166 0.000 2.476 38 A HA 0.584 4.903 4.320 -0.001 0.000 0.275 38 A C 1.362 179.181 177.584 0.393 0.000 1.133 38 A CA -0.142 52.007 52.037 0.185 0.000 0.797 38 A CB -0.361 18.673 19.000 0.057 0.000 1.081 38 A HN 0.546 nan 8.150 nan 0.000 0.510 39 G N 2.313 111.353 108.800 0.399 0.000 3.440 39 G HA2 0.428 4.388 3.960 -0.001 0.000 0.263 39 G HA3 0.428 4.388 3.960 -0.001 0.000 0.263 39 G C 0.146 175.340 174.900 0.490 0.000 1.236 39 G CA 0.322 45.740 45.100 0.530 0.000 0.927 39 G HN 0.923 nan 8.290 nan 0.000 0.530 40 E N -0.622 119.839 120.200 0.436 0.000 2.388 40 E HA 0.373 4.722 4.350 -0.001 0.000 0.280 40 E C -3.197 173.421 176.600 0.030 0.000 1.019 40 E CA -2.093 54.497 56.400 0.316 0.000 0.806 40 E CB 1.209 31.025 29.700 0.193 0.000 1.246 40 E HN -0.103 nan 8.360 nan 0.000 0.443 41 P HA -0.009 nan 4.420 nan 0.000 0.269 41 P C -0.038 177.257 177.300 -0.008 0.000 1.217 41 P CA 0.148 63.273 63.100 0.042 0.000 0.783 41 P CB 0.510 32.451 31.700 0.402 0.000 0.898 42 D N -0.004 120.301 120.400 -0.159 0.000 2.367 42 D HA -0.005 4.634 4.640 -0.001 0.000 0.207 42 D C 0.275 176.470 176.300 -0.176 0.000 1.034 42 D CA 0.201 54.069 54.000 -0.220 0.000 0.861 42 D CB -0.388 40.202 40.800 -0.351 0.000 0.943 42 D HN 0.263 nan 8.370 nan 0.000 0.515 43 F N 1.669 121.703 119.950 0.140 0.000 2.418 43 F HA 0.197 4.724 4.527 -0.001 0.000 0.341 43 F C 1.393 177.320 175.800 0.212 0.000 1.120 43 F CA -0.612 57.512 58.000 0.205 0.000 1.232 43 F CB 0.804 40.017 39.000 0.355 0.000 1.175 43 F HN -0.244 nan 8.300 nan 0.000 0.569 44 D N 0.053 120.671 120.400 0.363 0.000 2.433 44 D HA 0.006 4.645 4.640 -0.001 0.000 0.255 44 D C -0.274 176.104 176.300 0.130 0.000 1.226 44 D CA -0.079 54.054 54.000 0.220 0.000 1.015 44 D CB 1.499 42.400 40.800 0.168 0.000 1.091 44 D HN 0.490 nan 8.370 nan 0.000 0.527 45 T N 1.529 116.132 114.554 0.081 0.000 2.779 45 T HA 0.232 4.581 4.350 -0.001 0.000 0.296 45 T C -2.239 172.347 174.700 -0.190 0.000 0.938 45 T CA -1.422 60.616 62.100 -0.104 0.000 1.119 45 T CB 0.826 69.722 68.868 0.046 0.000 0.891 45 T HN 0.172 nan 8.240 nan 0.000 0.526 46 P HA 0.002 nan 4.420 nan 0.000 0.266 46 P C 0.876 178.086 177.300 -0.151 0.000 1.186 46 P CA 0.036 62.987 63.100 -0.248 0.000 0.767 46 P CB 0.642 32.170 31.700 -0.286 0.000 0.820 47 E N 1.700 121.913 120.200 0.021 0.000 2.209 47 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 47 E C 1.796 178.415 176.600 0.032 0.000 0.993 47 E CA 1.335 57.757 56.400 0.037 0.000 0.819 47 E CB -0.378 29.360 29.700 0.064 0.000 0.745 47 E HN 0.645 nan 8.360 nan 0.000 0.477 48 H N -0.915 118.104 119.070 -0.085 0.000 2.428 48 H HA 0.013 4.568 4.556 -0.001 0.000 0.296 48 H C 2.110 177.366 175.328 -0.120 0.000 1.062 48 H CA 0.879 56.871 56.048 -0.093 0.000 1.350 48 H CB -0.730 28.968 29.762 -0.108 0.000 1.403 48 H HN -0.041 nan 8.280 nan 0.000 0.533 49 V N 1.618 121.150 119.914 -0.637 0.000 2.379 49 V HA -0.169 3.950 4.120 -0.001 0.000 0.245 49 V C 2.589 178.526 176.094 -0.262 0.000 1.044 49 V CA 1.759 63.719 62.300 -0.568 0.000 1.036 49 V CB -0.380 30.969 31.823 -0.790 0.000 0.664 49 V HN 0.300 nan 8.190 nan 0.000 0.453 50 K N -0.110 120.219 120.400 -0.119 0.000 2.097 50 K HA -0.222 4.097 4.320 -0.001 0.000 0.206 50 K C 2.202 178.849 176.600 0.077 0.000 1.049 50 K CA 1.574 57.919 56.287 0.096 0.000 0.933 50 K CB -0.124 32.439 32.500 0.106 0.000 0.717 50 K HN 0.329 nan 8.250 nan 0.000 0.442 51 E N 1.094 121.309 120.200 0.025 0.000 2.077 51 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 51 E C 1.767 178.384 176.600 0.028 0.000 0.989 51 E CA 1.406 57.824 56.400 0.029 0.000 0.800 51 E CB -0.159 29.556 29.700 0.026 0.000 0.746 51 E HN 0.284 nan 8.360 nan 0.000 0.452 52 A N 0.660 123.488 122.820 0.014 0.000 1.908 52 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 52 A C 2.411 180.041 177.584 0.076 0.000 1.181 52 A CA 2.162 54.217 52.037 0.029 0.000 0.627 52 A CB -0.970 18.031 19.000 0.002 0.000 0.818 52 A HN 0.366 nan 8.150 nan 0.000 0.445 53 A N -0.339 122.560 122.820 0.132 0.000 1.930 53 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 53 A C 2.233 179.886 177.584 0.114 0.000 1.175 53 A CA 1.368 53.533 52.037 0.214 0.000 0.627 53 A CB -0.420 18.836 19.000 0.426 0.000 0.815 53 A HN 0.559 nan 8.150 nan 0.000 0.443 54 R N -0.964 119.584 120.500 0.080 0.000 2.092 54 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 54 R C 2.497 178.797 176.300 0.001 0.000 1.119 54 R CA 1.384 57.505 56.100 0.035 0.000 0.970 54 R CB -0.297 30.020 30.300 0.029 0.000 0.864 54 R HN 0.533 nan 8.270 nan 0.000 0.440 55 R N 0.770 121.265 120.500 -0.009 0.000 2.075 55 R HA -0.074 4.265 4.340 -0.001 0.000 0.232 55 R C 2.168 178.406 176.300 -0.102 0.000 1.126 55 R CA 1.401 57.471 56.100 -0.051 0.000 0.963 55 R CB -0.190 30.079 30.300 -0.052 0.000 0.858 55 R HN 0.207 nan 8.270 nan 0.000 0.435 56 A N 1.076 123.834 122.820 -0.103 0.000 1.933 56 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 56 A C 2.166 179.676 177.584 -0.123 0.000 1.175 56 A CA 1.077 52.993 52.037 -0.201 0.000 0.628 56 A CB -0.458 18.475 19.000 -0.113 0.000 0.814 56 A HN 0.325 nan 8.150 nan 0.000 0.444 57 L N -0.861 120.333 121.223 -0.050 0.000 1.994 57 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 57 L C 3.133 179.970 176.870 -0.055 0.000 1.071 57 L CA 1.221 56.039 54.840 -0.036 0.000 0.745 57 L CB -0.547 41.502 42.059 -0.015 0.000 0.892 57 L HN 0.426 nan 8.230 nan 0.000 0.431 58 A N -0.993 121.792 122.820 -0.057 0.000 1.978 58 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 58 A C 2.150 179.687 177.584 -0.079 0.000 1.170 58 A CA 1.328 53.330 52.037 -0.059 0.000 0.636 58 A CB -0.369 18.600 19.000 -0.051 0.000 0.810 58 A HN 0.457 nan 8.150 nan 0.000 0.448 59 Q N -1.347 118.383 119.800 -0.117 0.000 2.435 59 Q HA 0.075 4.414 4.340 -0.001 0.000 0.207 59 Q C 1.092 177.016 176.000 -0.128 0.000 0.956 59 Q CA 0.768 56.482 55.803 -0.148 0.000 0.917 59 Q CB -0.210 28.381 28.738 -0.245 0.000 0.997 59 Q HN 0.995 nan 8.270 nan 0.000 0.497 60 G N 2.108 110.846 108.800 -0.104 0.000 2.256 60 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.272 60 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.272 60 G C -0.256 174.598 174.900 -0.076 0.000 1.076 60 G CA 0.100 45.155 45.100 -0.075 0.000 0.882 60 G HN 0.241 nan 8.290 nan 0.000 0.497 61 K N 0.966 121.305 120.400 -0.101 0.000 2.363 61 K HA 0.365 4.684 4.320 -0.001 0.000 0.240 61 K C 1.108 177.729 176.600 0.034 0.000 1.169 61 K CA 0.400 56.652 56.287 -0.057 0.000 1.131 61 K CB 0.213 32.572 32.500 -0.234 0.000 1.771 61 K HN 0.414 nan 8.250 nan 0.000 0.380 62 T N -2.006 112.557 114.554 0.014 0.000 3.288 62 T HA 0.222 4.571 4.350 -0.001 0.000 0.293 62 T C 0.190 174.868 174.700 -0.037 0.000 1.008 62 T CA -0.585 61.517 62.100 0.003 0.000 0.929 62 T CB 0.227 69.080 68.868 -0.024 0.000 1.152 62 T HN 0.083 nan 8.240 nan 0.000 0.517 63 K N 0.494 120.886 120.400 -0.014 0.000 2.313 63 K HA 0.514 4.834 4.320 -0.001 0.000 0.235 63 K C -0.978 175.621 176.600 -0.001 0.000 1.035 63 K CA -1.098 55.140 56.287 -0.081 0.000 0.868 63 K CB 0.986 33.467 32.500 -0.033 0.000 1.232 63 K HN 0.011 nan 8.250 nan 0.000 0.459 64 Y N 0.921 121.256 120.300 0.058 0.000 2.904 64 Y HA -0.002 4.547 4.550 -0.001 0.000 0.336 64 Y C 0.690 176.628 175.900 0.064 0.000 1.263 64 Y CA 0.086 58.219 58.100 0.055 0.000 1.547 64 Y CB -0.021 38.464 38.460 0.041 0.000 1.272 64 Y HN 0.546 nan 8.280 nan 0.000 0.596 65 A N 5.502 128.472 122.820 0.250 0.000 2.322 65 A HA 0.760 5.079 4.320 -0.001 0.000 0.327 65 A C -2.591 175.051 177.584 0.095 0.000 1.134 65 A CA -2.172 49.951 52.037 0.144 0.000 0.831 65 A CB 0.614 19.676 19.000 0.103 0.000 1.288 65 A HN 0.517 nan 8.150 nan 0.000 0.472 66 P HA 0.151 nan 4.420 nan 0.000 0.268 66 P C -1.994 175.318 177.300 0.019 0.000 1.208 66 P CA -0.737 62.379 63.100 0.027 0.000 0.777 66 P CB 0.168 31.877 31.700 0.015 0.000 0.875 67 P HA -0.159 nan 4.420 nan 0.000 0.218 67 P C 0.857 178.165 177.300 0.014 0.000 1.148 67 P CA 1.588 64.691 63.100 0.005 0.000 0.822 67 P CB -0.211 31.486 31.700 -0.005 0.000 0.784 68 A N -1.340 121.486 122.820 0.010 0.000 2.218 68 A HA 0.508 4.827 4.320 -0.001 0.000 0.209 68 A C 1.042 178.634 177.584 0.012 0.000 1.168 68 A CA 0.767 52.812 52.037 0.013 0.000 0.804 68 A CB -0.766 18.237 19.000 0.006 0.000 0.834 68 A HN 0.319 nan 8.150 nan 0.000 0.482 69 G N -0.458 108.344 108.800 0.004 0.000 2.539 69 G HA2 0.112 4.071 3.960 -0.001 0.000 0.686 69 G HA3 0.112 4.071 3.960 -0.001 0.000 0.686 69 G C -0.208 174.660 174.900 -0.054 0.000 1.258 69 G CA -0.563 44.526 45.100 -0.018 0.000 0.846 69 G HN 1.235 nan 8.290 nan 0.000 0.647 70 I N -0.401 120.098 120.570 -0.118 0.000 2.752 70 I HA 0.350 4.519 4.170 -0.001 0.000 0.287 70 I C -0.896 175.128 176.117 -0.155 0.000 1.188 70 I CA -1.392 59.809 61.300 -0.164 0.000 1.427 70 I CB 0.599 38.382 38.000 -0.362 0.000 1.365 70 I HN 0.279 nan 8.210 nan 0.000 0.585 71 P HA -0.192 nan 4.420 nan 0.000 0.217 71 P C 1.090 178.333 177.300 -0.096 0.000 1.151 71 P CA 1.589 64.649 63.100 -0.066 0.000 0.849 71 P CB 0.136 31.823 31.700 -0.023 0.000 0.787 72 E N -0.930 119.176 120.200 -0.156 0.000 2.153 72 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 72 E C 1.983 178.464 176.600 -0.199 0.000 0.988 72 E CA 0.739 57.037 56.400 -0.169 0.000 0.811 72 E CB -0.885 28.670 29.700 -0.242 0.000 0.746 72 E HN 0.214 nan 8.360 nan 0.000 0.466 73 L N 0.156 121.225 121.223 -0.256 0.000 2.179 73 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 73 L C 2.037 178.813 176.870 -0.158 0.000 1.096 73 L CA 0.852 55.558 54.840 -0.224 0.000 0.779 73 L CB 0.029 41.947 42.059 -0.236 0.000 0.922 73 L HN 0.080 nan 8.230 nan 0.000 0.443 74 R N -0.555 119.879 120.500 -0.109 0.000 2.148 74 R HA -0.165 4.174 4.340 -0.001 0.000 0.223 74 R C 1.902 178.175 176.300 -0.044 0.000 1.088 74 R CA 0.948 57.015 56.100 -0.055 0.000 0.985 74 R CB -0.052 30.230 30.300 -0.031 0.000 0.880 74 R HN 0.337 nan 8.270 nan 0.000 0.451 75 E N 1.015 121.179 120.200 -0.060 0.000 2.028 75 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 75 E C 2.006 178.571 176.600 -0.058 0.000 0.984 75 E CA 1.245 57.619 56.400 -0.044 0.000 0.800 75 E CB -0.041 29.633 29.700 -0.043 0.000 0.758 75 E HN 0.321 nan 8.360 nan 0.000 0.448 76 A N 0.534 123.297 122.820 -0.094 0.000 1.940 76 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 76 A C 2.072 179.557 177.584 -0.164 0.000 1.176 76 A CA 1.098 53.062 52.037 -0.122 0.000 0.631 76 A CB -0.615 18.296 19.000 -0.149 0.000 0.814 76 A HN 0.302 nan 8.150 nan 0.000 0.446 77 L N -0.383 120.727 121.223 -0.188 0.000 2.046 77 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 77 L C 2.925 179.775 176.870 -0.033 0.000 1.077 77 L CA 1.909 56.604 54.840 -0.241 0.000 0.747 77 L CB -1.269 40.703 42.059 -0.145 0.000 0.896 77 L HN 0.412 nan 8.230 nan 0.000 0.432 78 A N -1.068 121.786 122.820 0.058 0.000 1.883 78 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 78 A C 2.282 179.910 177.584 0.073 0.000 1.186 78 A CA 1.881 53.990 52.037 0.120 0.000 0.624 78 A CB -0.587 18.446 19.000 0.055 0.000 0.822 78 A HN 0.416 nan 8.150 nan 0.000 0.444 79 E N -0.145 120.051 120.200 -0.007 0.000 2.110 79 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 79 E C 2.056 178.626 176.600 -0.049 0.000 0.988 79 E CA 1.459 57.845 56.400 -0.024 0.000 0.804 79 E CB -0.142 29.531 29.700 -0.044 0.000 0.745 79 E HN 0.561 nan 8.360 nan 0.000 0.458 80 K N -0.507 119.807 120.400 -0.142 0.000 2.103 80 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 80 K C 1.836 178.319 176.600 -0.194 0.000 1.052 80 K CA 1.014 57.172 56.287 -0.216 0.000 0.945 80 K CB -0.279 31.983 32.500 -0.397 0.000 0.722 80 K HN 0.222 nan 8.250 nan 0.000 0.443 81 F N 0.939 120.881 119.950 -0.013 0.000 2.259 81 F HA -0.034 4.492 4.527 -0.001 0.000 0.298 81 F C 2.502 178.299 175.800 -0.005 0.000 1.088 81 F CA 0.745 58.743 58.000 -0.004 0.000 1.358 81 F CB 0.121 39.115 39.000 -0.010 0.000 1.040 81 F HN -0.015 nan 8.300 nan 0.000 0.505 82 R N -0.097 120.490 120.500 0.146 0.000 2.052 82 R HA -0.021 4.318 4.340 -0.001 0.000 0.226 82 R C 2.282 178.616 176.300 0.057 0.000 1.145 82 R CA 0.965 57.116 56.100 0.085 0.000 0.952 82 R CB -0.471 29.865 30.300 0.059 0.000 0.847 82 R HN 0.092 nan 8.270 nan 0.000 0.431 83 R N 1.392 121.914 120.500 0.038 0.000 2.073 83 R HA -0.132 4.208 4.340 -0.001 0.000 0.234 83 R C 1.549 177.875 176.300 0.043 0.000 1.134 83 R CA 1.753 57.871 56.100 0.031 0.000 0.952 83 R CB 0.063 30.371 30.300 0.014 0.000 0.850 83 R HN 0.300 nan 8.270 nan 0.000 0.433 84 E N -0.810 119.417 120.200 0.045 0.000 2.250 84 E HA -0.010 4.339 4.350 -0.001 0.000 0.192 84 E C 0.846 177.498 176.600 0.086 0.000 0.986 84 E CA 0.442 56.884 56.400 0.069 0.000 0.849 84 E CB 0.291 30.035 29.700 0.074 0.000 0.797 84 E HN 0.398 nan 8.360 nan 0.000 0.482 85 N N -0.856 117.902 118.700 0.096 0.000 2.193 85 N HA 0.058 4.797 4.740 -0.001 0.000 0.210 85 N C 0.868 176.399 175.510 0.035 0.000 1.215 85 N CA 0.806 53.915 53.050 0.099 0.000 0.901 85 N CB 1.850 40.446 38.487 0.181 0.000 1.060 85 N HN 0.196 nan 8.380 nan 0.000 0.508 86 G N 1.353 110.179 108.800 0.043 0.000 2.143 86 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.249 86 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.249 86 G C -0.217 174.683 174.900 -0.000 0.000 0.981 86 G CA -0.054 45.053 45.100 0.011 0.000 0.665 86 G HN 0.232 nan 8.290 nan 0.000 0.528 87 L N 1.961 123.204 121.223 0.034 0.000 2.260 87 L HA 0.457 4.796 4.340 -0.001 0.000 0.289 87 L C 1.255 178.146 176.870 0.034 0.000 1.057 87 L CA 0.005 54.853 54.840 0.013 0.000 0.811 87 L CB 1.597 43.659 42.059 0.005 0.000 1.184 87 L HN 0.320 nan 8.230 nan 0.000 0.429 88 S N 2.338 118.043 115.700 0.008 0.000 3.811 88 S HA 0.241 4.710 4.470 -0.001 0.000 0.205 88 S C 0.170 174.774 174.600 0.007 0.000 1.445 88 S CA -0.888 57.321 58.200 0.014 0.000 1.097 88 S CB -0.836 62.367 63.200 0.006 0.000 1.350 88 S HN 0.410 nan 8.310 nan 0.000 0.471 89 V N -0.347 119.575 119.914 0.013 0.000 3.170 89 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 89 V C 0.436 176.541 176.094 0.019 0.000 1.071 89 V CA -0.471 61.825 62.300 -0.006 0.000 1.063 89 V CB 0.857 32.651 31.823 -0.049 0.000 1.123 89 V HN 0.645 nan 8.190 nan 0.000 0.464 90 T N -1.619 112.939 114.554 0.006 0.000 2.949 90 T HA 0.593 4.942 4.350 -0.001 0.000 0.287 90 T C -1.958 172.752 174.700 0.015 0.000 1.034 90 T CA -1.913 60.193 62.100 0.011 0.000 1.018 90 T CB 1.599 70.468 68.868 0.002 0.000 1.135 90 T HN 0.525 nan 8.240 nan 0.000 0.532 91 P HA 0.004 nan 4.420 nan 0.000 0.222 91 P C 0.800 178.103 177.300 0.005 0.000 1.147 91 P CA 0.927 64.034 63.100 0.011 0.000 0.790 91 P CB 0.017 31.717 31.700 0.000 0.000 0.780 92 E N -0.168 120.032 120.200 -0.000 0.000 2.358 92 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 92 E C 1.068 177.661 176.600 -0.012 0.000 1.010 92 E CA 0.680 57.077 56.400 -0.005 0.000 0.856 92 E CB -0.449 29.247 29.700 -0.006 0.000 0.795 92 E HN 0.435 nan 8.360 nan 0.000 0.504 93 E N 0.036 120.227 120.200 -0.016 0.000 2.437 93 E HA 0.141 4.490 4.350 -0.001 0.000 0.195 93 E C -0.507 176.062 176.600 -0.051 0.000 1.029 93 E CA 0.019 56.396 56.400 -0.038 0.000 0.948 93 E CB 0.786 30.457 29.700 -0.047 0.000 1.082 93 E HN -0.028 nan 8.360 nan 0.000 0.456 94 T N 0.654 115.202 114.554 -0.010 0.000 2.916 94 T HA 0.625 4.974 4.350 -0.001 0.000 0.292 94 T C -0.859 173.865 174.700 0.040 0.000 1.055 94 T CA -0.547 61.571 62.100 0.030 0.000 1.009 94 T CB 2.018 70.946 68.868 0.100 0.000 1.118 94 T HN 0.042 nan 8.240 nan 0.000 0.497 95 I N 1.343 121.962 120.570 0.081 0.000 2.722 95 I HA 0.558 4.727 4.170 -0.001 0.000 0.292 95 I C -1.568 174.632 176.117 0.138 0.000 1.267 95 I CA -0.863 60.483 61.300 0.076 0.000 1.036 95 I CB 1.613 39.637 38.000 0.040 0.000 1.281 95 I HN 0.377 nan 8.210 nan 0.000 0.423 96 V N 5.664 125.643 119.914 0.108 0.000 2.439 96 V HA 0.620 4.739 4.120 -0.001 0.000 0.282 96 V C 0.217 176.372 176.094 0.101 0.000 1.039 96 V CA -0.152 62.234 62.300 0.143 0.000 0.913 96 V CB 1.400 33.276 31.823 0.089 0.000 0.983 96 V HN 0.840 nan 8.190 nan 0.000 0.460 97 T N 0.737 115.350 114.554 0.099 0.000 2.901 97 T HA 0.547 4.897 4.350 -0.001 0.000 0.293 97 T C -0.445 174.285 174.700 0.051 0.000 1.084 97 T CA -0.777 61.361 62.100 0.064 0.000 1.008 97 T CB 1.686 70.586 68.868 0.053 0.000 1.170 97 T HN 0.175 nan 8.240 nan 0.000 0.509 98 V N 2.524 122.464 119.914 0.043 0.000 2.266 98 V HA 0.508 4.627 4.120 -0.001 0.000 0.240 98 V C 1.385 177.492 176.094 0.022 0.000 1.225 98 V CA 1.025 63.346 62.300 0.036 0.000 1.237 98 V CB -1.363 30.476 31.823 0.025 0.000 1.343 98 V HN 1.499 nan 8.190 nan 0.000 0.496 99 G N 3.842 112.647 108.800 0.008 0.000 2.746 99 G HA2 0.013 3.973 3.960 -0.001 0.000 0.685 99 G HA3 0.013 3.973 3.960 -0.001 0.000 0.685 99 G C 0.674 175.547 174.900 -0.045 0.000 1.350 99 G CA -0.332 44.754 45.100 -0.023 0.000 0.837 99 G HN 0.937 nan 8.290 nan 0.000 0.564 100 G N -0.637 108.111 108.800 -0.088 0.000 2.484 100 G HA2 0.170 4.130 3.960 -0.001 0.000 0.218 100 G HA3 0.170 4.130 3.960 -0.001 0.000 0.218 100 G C 1.987 176.913 174.900 0.042 0.000 1.130 100 G CA 1.957 47.008 45.100 -0.081 0.000 0.784 100 G HN 1.177 nan 8.290 nan 0.000 0.543 101 S N 0.014 115.768 115.700 0.090 0.000 2.356 101 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 101 S C 2.198 176.902 174.600 0.174 0.000 1.032 101 S CA 1.373 59.700 58.200 0.212 0.000 1.005 101 S CB -0.258 63.048 63.200 0.177 0.000 0.867 101 S HN 0.554 nan 8.310 nan 0.000 0.449 102 Q N 0.537 120.396 119.800 0.099 0.000 2.224 102 Q HA -0.010 4.329 4.340 -0.001 0.000 0.203 102 Q C 2.142 178.220 176.000 0.131 0.000 0.970 102 Q CA 1.021 56.889 55.803 0.109 0.000 0.865 102 Q CB -0.243 28.526 28.738 0.052 0.000 0.922 102 Q HN 0.559 nan 8.270 nan 0.000 0.445 103 A N 0.451 123.318 122.820 0.079 0.000 1.930 103 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 103 A C 1.924 179.512 177.584 0.006 0.000 1.175 103 A CA 0.929 52.988 52.037 0.037 0.000 0.627 103 A CB -0.420 18.588 19.000 0.013 0.000 0.815 103 A HN 0.411 nan 8.150 nan 0.000 0.443 104 L N -2.406 118.855 121.223 0.064 0.000 2.131 104 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 104 L C 2.371 179.263 176.870 0.037 0.000 1.087 104 L CA 1.101 55.940 54.840 -0.002 0.000 0.767 104 L CB -0.442 41.760 42.059 0.239 0.000 0.917 104 L HN 0.498 nan 8.230 nan 0.000 0.441 105 F N 1.432 121.419 119.950 0.061 0.000 2.051 105 F HA -0.229 4.297 4.527 -0.002 0.000 0.296 105 F C 2.329 178.167 175.800 0.063 0.000 1.122 105 F CA 1.738 59.803 58.000 0.108 0.000 1.201 105 F CB -0.259 38.782 39.000 0.068 0.000 0.978 105 F HN 0.082 nan 8.300 nan 0.000 0.472 106 N N 0.850 119.675 118.700 0.208 0.000 2.258 106 N HA -0.203 4.536 4.740 -0.001 0.000 0.187 106 N C 2.074 177.532 175.510 -0.088 0.000 1.012 106 N CA 1.197 54.284 53.050 0.061 0.000 0.870 106 N CB -0.626 37.922 38.487 0.102 0.000 0.977 106 N HN 0.388 nan 8.380 nan 0.000 0.434 107 L N -0.564 120.559 121.223 -0.167 0.000 2.023 107 L HA -0.047 4.292 4.340 -0.001 0.000 0.205 107 L C 1.596 178.300 176.870 -0.277 0.000 1.073 107 L CA 1.400 56.062 54.840 -0.297 0.000 0.745 107 L CB -0.474 41.300 42.059 -0.475 0.000 0.900 107 L HN 0.087 nan 8.230 nan 0.000 0.435 108 F N -0.110 119.771 119.950 -0.116 0.000 2.269 108 F HA -0.216 4.310 4.527 -0.001 0.000 0.301 108 F C 2.734 178.435 175.800 -0.165 0.000 1.082 108 F CA 0.566 58.491 58.000 -0.126 0.000 1.360 108 F CB -0.045 38.887 39.000 -0.113 0.000 1.041 108 F HN 0.247 nan 8.300 nan 0.000 0.512 109 Q N -0.207 119.539 119.800 -0.089 0.000 2.311 109 Q HA 0.002 4.341 4.340 -0.001 0.000 0.203 109 Q C 2.201 178.160 176.000 -0.069 0.000 0.954 109 Q CA 1.101 56.821 55.803 -0.139 0.000 0.885 109 Q CB -0.179 28.396 28.738 -0.270 0.000 0.963 109 Q HN 0.427 nan 8.270 nan 0.000 0.471 110 A N 0.357 123.134 122.820 -0.072 0.000 2.220 110 A HA 0.107 4.426 4.320 -0.001 0.000 0.211 110 A C 1.742 179.296 177.584 -0.051 0.000 1.176 110 A CA 0.197 52.196 52.037 -0.063 0.000 0.834 110 A CB -0.019 18.930 19.000 -0.086 0.000 0.868 110 A HN 0.397 nan 8.150 nan 0.000 0.488 111 I N -4.443 116.110 120.570 -0.029 0.000 4.433 111 I HA 0.383 4.552 4.170 -0.001 0.000 0.322 111 I C -0.125 176.048 176.117 0.092 0.000 1.284 111 I CA -0.206 61.113 61.300 0.032 0.000 1.269 111 I CB 0.095 38.088 38.000 -0.011 0.000 1.219 111 I HN -0.111 nan 8.210 nan 0.000 0.436 112 L N 3.361 124.634 121.223 0.083 0.000 2.305 112 L HA 0.443 4.782 4.340 -0.001 0.000 0.281 112 L C -0.787 176.094 176.870 0.019 0.000 1.085 112 L CA -0.063 54.813 54.840 0.060 0.000 0.813 112 L CB 0.627 42.713 42.059 0.045 0.000 1.157 112 L HN 0.142 nan 8.230 nan 0.000 0.436 113 D N 3.394 123.801 120.400 0.012 0.000 2.252 113 D HA 0.357 4.996 4.640 -0.001 0.000 0.245 113 D C -2.415 173.874 176.300 -0.019 0.000 1.009 113 D CA -1.458 52.540 54.000 -0.003 0.000 0.870 113 D CB 2.098 42.901 40.800 0.004 0.000 1.251 113 D HN 0.162 nan 8.370 nan 0.000 0.460 114 P HA 0.079 nan 4.420 nan 0.000 0.261 114 P C 0.799 178.079 177.300 -0.034 0.000 1.173 114 P CA 0.832 63.908 63.100 -0.040 0.000 0.760 114 P CB 0.489 32.163 31.700 -0.043 0.000 0.783 115 G N 2.084 110.860 108.800 -0.041 0.000 2.234 115 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.235 115 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.235 115 G C -0.044 174.833 174.900 -0.038 0.000 0.997 115 G CA -0.333 44.744 45.100 -0.037 0.000 0.623 115 G HN 0.508 nan 8.290 nan 0.000 0.514 116 D N 2.143 122.523 120.400 -0.034 0.000 2.425 116 D HA 0.406 5.045 4.640 -0.001 0.000 0.247 116 D C 0.696 176.963 176.300 -0.056 0.000 1.147 116 D CA 0.437 54.419 54.000 -0.030 0.000 0.879 116 D CB 0.645 41.444 40.800 -0.003 0.000 1.179 116 D HN 0.572 nan 8.370 nan 0.000 0.456 117 E N 0.609 120.768 120.200 -0.067 0.000 2.249 117 E HA 0.407 4.756 4.350 -0.001 0.000 0.280 117 E C -0.645 175.883 176.600 -0.121 0.000 1.016 117 E CA -0.734 55.607 56.400 -0.098 0.000 0.830 117 E CB 1.776 31.415 29.700 -0.102 0.000 1.081 117 E HN 0.076 nan 8.360 nan 0.000 0.395 118 V N 4.567 124.395 119.914 -0.143 0.000 2.483 118 V HA 0.283 4.402 4.120 -0.001 0.000 0.297 118 V C -0.162 175.843 176.094 -0.148 0.000 1.027 118 V CA -0.650 61.560 62.300 -0.150 0.000 0.855 118 V CB 1.292 32.984 31.823 -0.219 0.000 0.995 118 V HN 0.600 nan 8.190 nan 0.000 0.424 119 I N 5.959 126.443 120.570 -0.144 0.000 2.396 119 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 119 I C 0.062 176.149 176.117 -0.050 0.000 1.056 119 I CA -0.281 60.958 61.300 -0.102 0.000 1.365 119 I CB 1.275 39.199 38.000 -0.128 0.000 1.407 119 I HN 0.529 nan 8.210 nan 0.000 0.509 120 V N 5.630 125.533 119.914 -0.019 0.000 2.667 120 V HA 0.589 4.708 4.120 -0.001 0.000 0.308 120 V C -0.409 175.785 176.094 0.168 0.000 1.048 120 V CA -0.908 61.413 62.300 0.036 0.000 0.928 120 V CB 1.864 33.646 31.823 -0.068 0.000 1.004 120 V HN 0.485 nan 8.190 nan 0.000 0.444 121 L N 4.330 125.691 121.223 0.231 0.000 2.275 121 L HA 0.660 4.999 4.340 -0.001 0.000 0.288 121 L C 0.537 177.609 176.870 0.337 0.000 1.046 121 L CA -0.174 54.815 54.840 0.249 0.000 0.805 121 L CB 1.776 43.965 42.059 0.217 0.000 1.193 121 L HN 1.019 nan 8.230 nan 0.000 0.426 122 S N 2.936 118.776 115.700 0.232 0.000 2.549 122 S HA 0.661 5.130 4.470 -0.001 0.000 0.297 122 S C -2.702 171.925 174.600 0.044 0.000 1.115 122 S CA -1.787 56.452 58.200 0.065 0.000 1.059 122 S CB 1.888 65.031 63.200 -0.095 0.000 1.046 122 S HN 0.247 nan 8.310 nan 0.000 0.506 123 P HA 0.234 nan 4.420 nan 0.000 0.268 123 P C -1.144 176.141 177.300 -0.025 0.000 1.205 123 P CA 0.040 63.003 63.100 -0.229 0.000 0.771 123 P CB -0.019 31.469 31.700 -0.353 0.000 0.858 124 Y N 0.087 120.474 120.300 0.146 0.000 2.570 124 Y HA 0.593 5.142 4.550 -0.002 0.000 0.345 124 Y C -0.824 175.244 175.900 0.281 0.000 1.014 124 Y CA -2.425 55.829 58.100 0.257 0.000 1.063 124 Y CB 0.208 38.847 38.460 0.298 0.000 1.272 124 Y HN 0.371 nan 8.280 nan 0.000 0.477 125 W N 4.080 125.514 121.300 0.224 0.000 2.308 125 W HA 0.347 5.006 4.660 -0.001 0.000 0.324 125 W C 0.566 176.963 176.519 -0.203 0.000 1.387 125 W CA -0.749 56.560 57.345 -0.060 0.000 1.250 125 W CB 0.698 29.888 29.460 -0.451 0.000 1.257 125 W HN 0.614 nan 8.180 nan 0.000 0.554 126 V N 4.512 124.045 119.914 -0.635 0.000 2.311 126 V HA -0.431 3.688 4.120 -0.001 0.000 0.259 126 V C 2.128 177.733 176.094 -0.816 0.000 1.086 126 V CA 2.763 64.618 62.300 -0.743 0.000 1.078 126 V CB -1.298 30.052 31.823 -0.789 0.000 0.668 126 V HN 0.759 nan 8.190 nan 0.000 0.452 127 S N -2.085 112.762 115.700 -1.422 0.000 2.489 127 S HA -0.009 4.461 4.470 -0.001 0.000 0.228 127 S C 1.578 175.795 174.600 -0.637 0.000 0.995 127 S CA 0.739 58.283 58.200 -1.093 0.000 0.934 127 S CB -0.343 61.962 63.200 -1.490 0.000 0.771 127 S HN 0.702 nan 8.310 nan 0.000 0.522 128 Y N 2.145 122.130 120.300 -0.524 0.000 2.049 128 Y HA -0.134 4.415 4.550 -0.002 0.000 0.277 128 Y C -0.204 175.470 175.900 -0.376 0.000 1.143 128 Y CA 0.952 58.894 58.100 -0.263 0.000 1.115 128 Y CB -1.944 36.432 38.460 -0.140 0.000 0.975 128 Y HN 0.246 nan 8.280 nan 0.000 0.487 129 P HA -0.170 nan 4.420 nan 0.000 0.215 129 P C 1.059 178.218 177.300 -0.234 0.000 1.153 129 P CA 1.685 64.576 63.100 -0.349 0.000 0.853 129 P CB -0.017 31.423 31.700 -0.433 0.000 0.788 130 E N -0.467 119.605 120.200 -0.213 0.000 2.077 130 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 130 E C 2.069 178.637 176.600 -0.054 0.000 0.989 130 E CA 1.216 57.539 56.400 -0.129 0.000 0.800 130 E CB -0.744 28.851 29.700 -0.174 0.000 0.746 130 E HN 0.394 nan 8.360 nan 0.000 0.452 131 M N 0.170 119.730 119.600 -0.067 0.000 2.394 131 M HA -0.072 4.407 4.480 -0.001 0.000 0.264 131 M C 2.249 178.500 176.300 -0.082 0.000 1.073 131 M CA 0.647 55.979 55.300 0.054 0.000 1.111 131 M CB 0.056 32.800 32.600 0.240 0.000 1.401 131 M HN -0.077 nan 8.290 nan 0.000 0.448 132 V N 0.185 119.905 119.914 -0.323 0.000 2.407 132 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 132 V C 2.101 178.073 176.094 -0.203 0.000 1.041 132 V CA 1.555 63.573 62.300 -0.470 0.000 1.040 132 V CB -0.558 30.921 31.823 -0.574 0.000 0.671 132 V HN 0.425 nan 8.190 nan 0.000 0.455 133 R N -1.266 119.164 120.500 -0.118 0.000 2.276 133 R HA 0.013 4.352 4.340 -0.001 0.000 0.203 133 R C 1.921 178.232 176.300 0.018 0.000 1.017 133 R CA 0.841 56.908 56.100 -0.054 0.000 1.010 133 R CB -0.195 30.081 30.300 -0.039 0.000 0.900 133 R HN 0.447 nan 8.270 nan 0.000 0.469 134 F N 0.273 120.170 119.950 -0.087 0.000 2.569 134 F HA 0.176 4.702 4.527 -0.001 0.000 0.295 134 F C 1.771 177.531 175.800 -0.068 0.000 1.115 134 F CA 0.352 58.329 58.000 -0.039 0.000 1.450 134 F CB 0.354 39.376 39.000 0.036 0.000 1.107 134 F HN -0.100 nan 8.300 nan 0.000 0.563 135 A N -0.817 121.998 122.820 -0.008 0.000 2.379 135 A HA 0.492 4.811 4.320 -0.001 0.000 0.236 135 A C 1.733 179.265 177.584 -0.086 0.000 1.272 135 A CA 0.559 52.555 52.037 -0.068 0.000 0.886 135 A CB -1.140 17.831 19.000 -0.049 0.000 0.962 135 A HN 0.663 nan 8.150 nan 0.000 0.504 136 G N -1.463 107.276 108.800 -0.102 0.000 2.179 136 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.260 136 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.260 136 G C 0.793 175.645 174.900 -0.079 0.000 0.977 136 G CA 0.332 45.377 45.100 -0.092 0.000 0.641 136 G HN 1.407 nan 8.290 nan 0.000 0.533 137 G N -0.865 107.880 108.800 -0.091 0.000 2.562 137 G HA2 0.699 4.658 3.960 -0.001 0.000 0.275 137 G HA3 0.699 4.658 3.960 -0.001 0.000 0.275 137 G C 0.210 175.044 174.900 -0.109 0.000 1.196 137 G CA 0.320 45.360 45.100 -0.100 0.000 0.908 137 G HN 1.576 nan 8.290 nan 0.000 0.524 138 V N -1.408 118.443 119.914 -0.105 0.000 2.628 138 V HA 0.690 4.809 4.120 -0.001 0.000 0.306 138 V C -0.030 175.992 176.094 -0.119 0.000 1.045 138 V CA -1.087 61.155 62.300 -0.097 0.000 0.905 138 V CB 1.511 33.292 31.823 -0.070 0.000 0.997 138 V HN 0.503 nan 8.190 nan 0.000 0.436 139 V N 4.601 124.447 119.914 -0.115 0.000 2.461 139 V HA 0.368 4.488 4.120 -0.001 0.000 0.275 139 V C 0.179 176.229 176.094 -0.074 0.000 1.047 139 V CA -0.242 61.983 62.300 -0.123 0.000 0.955 139 V CB 1.325 33.065 31.823 -0.140 0.000 0.988 139 V HN 0.774 nan 8.190 nan 0.000 0.471 140 V N 5.542 125.412 119.914 -0.073 0.000 2.289 140 V HA 0.282 4.401 4.120 -0.001 0.000 0.272 140 V C 0.235 176.327 176.094 -0.003 0.000 1.026 140 V CA -0.701 61.575 62.300 -0.040 0.000 0.807 140 V CB 0.825 32.608 31.823 -0.068 0.000 1.044 140 V HN 1.017 nan 8.190 nan 0.000 0.443 141 E N 3.584 123.816 120.200 0.054 0.000 2.259 141 E HA 0.582 4.931 4.350 -0.001 0.000 0.281 141 E C -1.004 175.659 176.600 0.106 0.000 1.027 141 E CA -0.564 55.913 56.400 0.129 0.000 0.838 141 E CB 2.116 31.981 29.700 0.275 0.000 1.066 141 E HN 0.298 nan 8.360 nan 0.000 0.401 142 V N 3.005 122.984 119.914 0.108 0.000 2.513 142 V HA 0.173 4.293 4.120 -0.001 0.000 0.299 142 V C -0.282 175.876 176.094 0.107 0.000 1.035 142 V CA -0.835 61.515 62.300 0.083 0.000 0.889 142 V CB 1.603 33.460 31.823 0.057 0.000 0.988 142 V HN 0.701 nan 8.190 nan 0.000 0.440 143 E N 2.215 122.470 120.200 0.092 0.000 2.283 143 E HA 0.480 4.830 4.350 -0.001 0.000 0.278 143 E C 0.068 176.729 176.600 0.101 0.000 1.027 143 E CA -0.144 56.318 56.400 0.103 0.000 0.843 143 E CB 1.287 31.046 29.700 0.098 0.000 1.062 143 E HN 0.848 nan 8.360 nan 0.000 0.401 144 T N 0.695 115.336 114.554 0.145 0.000 2.824 144 T HA 0.618 4.967 4.350 -0.001 0.000 0.280 144 T C -0.168 174.643 174.700 0.186 0.000 0.995 144 T CA -0.887 61.308 62.100 0.158 0.000 1.009 144 T CB 0.447 69.450 68.868 0.225 0.000 0.955 144 T HN 0.225 nan 8.240 nan 0.000 0.452 145 L N 4.486 125.732 121.223 0.038 0.000 2.322 145 L HA 0.393 4.732 4.340 -0.001 0.000 0.279 145 L C -1.421 175.174 176.870 -0.458 0.000 1.036 145 L CA -2.846 51.931 54.840 -0.104 0.000 0.807 145 L CB 2.247 44.268 42.059 -0.064 0.000 1.226 145 L HN 0.429 nan 8.230 nan 0.000 0.433 146 P HA -0.184 nan 4.420 nan 0.000 0.216 146 P C 1.002 178.030 177.300 -0.453 0.000 1.153 146 P CA 1.188 63.704 63.100 -0.973 0.000 0.848 146 P CB 0.069 31.487 31.700 -0.470 0.000 0.787 147 E N 0.643 120.694 120.200 -0.247 0.000 2.268 147 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 147 E C 1.137 177.655 176.600 -0.137 0.000 0.995 147 E CA 1.074 57.388 56.400 -0.143 0.000 0.836 147 E CB -0.796 28.855 29.700 -0.082 0.000 0.763 147 E HN 0.422 nan 8.360 nan 0.000 0.491 148 E N 0.337 120.434 120.200 -0.171 0.000 2.476 148 E HA 0.174 4.523 4.350 -0.001 0.000 0.196 148 E C 0.431 176.958 176.600 -0.122 0.000 1.029 148 E CA 0.204 56.534 56.400 -0.117 0.000 0.896 148 E CB 0.530 30.181 29.700 -0.083 0.000 1.012 148 E HN 0.425 nan 8.360 nan 0.000 0.475 149 G N 1.290 109.963 108.800 -0.212 0.000 2.198 149 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.257 149 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.257 149 G C 0.404 175.311 174.900 0.012 0.000 1.042 149 G CA 0.186 45.209 45.100 -0.128 0.000 0.791 149 G HN 0.460 nan 8.290 nan 0.000 0.502 150 F N -3.741 116.223 119.950 0.023 0.000 3.093 150 F HA -0.262 4.264 4.527 -0.002 0.000 0.283 150 F C 1.273 177.113 175.800 0.065 0.000 0.848 150 F CA 0.991 59.016 58.000 0.041 0.000 1.059 150 F CB -1.468 37.559 39.000 0.045 0.000 1.191 150 F HN 0.548 nan 8.300 nan 0.000 0.514 151 V N 2.688 122.674 119.914 0.121 0.000 2.407 151 V HA 0.451 4.570 4.120 -0.001 0.000 0.278 151 V C -1.524 174.489 176.094 -0.134 0.000 1.037 151 V CA -1.907 60.361 62.300 -0.053 0.000 0.900 151 V CB 1.305 33.113 31.823 -0.025 0.000 0.983 151 V HN -0.042 nan 8.190 nan 0.000 0.459 152 P HA 0.116 nan 4.420 nan 0.000 0.268 152 P C -1.057 176.171 177.300 -0.120 0.000 1.204 152 P CA -0.039 62.959 63.100 -0.170 0.000 0.768 152 P CB 0.763 32.331 31.700 -0.220 0.000 0.842 153 D N 4.516 124.883 120.400 -0.056 0.000 2.313 153 D HA 0.141 4.780 4.640 -0.001 0.000 0.239 153 D C -1.531 174.757 176.300 -0.020 0.000 1.142 153 D CA -2.492 51.486 54.000 -0.036 0.000 0.847 153 D CB 1.040 41.829 40.800 -0.018 0.000 1.082 153 D HN 0.098 nan 8.370 nan 0.000 0.480 154 P HA -0.146 nan 4.420 nan 0.000 0.219 154 P C 1.003 178.317 177.300 0.023 0.000 1.146 154 P CA 0.912 64.017 63.100 0.009 0.000 0.808 154 P CB 0.491 32.196 31.700 0.008 0.000 0.779 155 E N 0.462 120.670 120.200 0.014 0.000 2.047 155 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 155 E C 2.252 178.861 176.600 0.015 0.000 0.987 155 E CA 1.161 57.572 56.400 0.018 0.000 0.799 155 E CB -0.612 29.095 29.700 0.011 0.000 0.752 155 E HN -0.029 nan 8.360 nan 0.000 0.449 156 R N -0.440 120.067 120.500 0.010 0.000 2.152 156 R HA -0.053 4.286 4.340 -0.001 0.000 0.232 156 R C 2.129 178.436 176.300 0.011 0.000 1.117 156 R CA 1.127 57.233 56.100 0.011 0.000 0.981 156 R CB -0.045 30.263 30.300 0.013 0.000 0.870 156 R HN 0.157 nan 8.270 nan 0.000 0.451 157 V N 0.209 120.132 119.914 0.015 0.000 2.488 157 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 157 V C 2.312 178.409 176.094 0.006 0.000 1.046 157 V CA 1.503 63.814 62.300 0.017 0.000 1.053 157 V CB -0.433 31.413 31.823 0.039 0.000 0.679 157 V HN 0.310 nan 8.190 nan 0.000 0.458 158 R N 0.431 120.942 120.500 0.019 0.000 2.148 158 R HA -0.109 4.230 4.340 -0.001 0.000 0.227 158 R C 2.315 178.595 176.300 -0.034 0.000 1.103 158 R CA 1.318 57.422 56.100 0.007 0.000 0.983 158 R CB -0.137 30.198 30.300 0.058 0.000 0.874 158 R HN 0.418 nan 8.270 nan 0.000 0.451 159 R N -0.435 120.055 120.500 -0.018 0.000 2.189 159 R HA 0.040 4.379 4.340 -0.001 0.000 0.218 159 R C 1.900 178.176 176.300 -0.039 0.000 1.074 159 R CA 0.962 57.050 56.100 -0.021 0.000 0.991 159 R CB 0.051 30.348 30.300 -0.005 0.000 0.883 159 R HN 0.218 nan 8.270 nan 0.000 0.457 160 A N 0.935 123.724 122.820 -0.051 0.000 2.178 160 A HA 0.140 4.459 4.320 -0.001 0.000 0.211 160 A C 0.942 178.461 177.584 -0.109 0.000 1.157 160 A CA -0.067 51.932 52.037 -0.065 0.000 0.780 160 A CB 0.044 19.013 19.000 -0.052 0.000 0.828 160 A HN 0.070 nan 8.150 nan 0.000 0.476 161 I N 1.855 122.334 120.570 -0.151 0.000 2.556 161 I HA 0.167 4.336 4.170 -0.001 0.000 0.284 161 I C 0.963 176.991 176.117 -0.149 0.000 1.114 161 I CA 0.291 61.462 61.300 -0.216 0.000 1.418 161 I CB 1.004 38.798 38.000 -0.343 0.000 1.394 161 I HN 0.378 nan 8.210 nan 0.000 0.552 162 T N 2.615 117.095 114.554 -0.124 0.000 2.831 162 T HA 0.454 4.803 4.350 -0.001 0.000 0.287 162 T C -2.287 172.392 174.700 -0.036 0.000 1.070 162 T CA -1.615 60.446 62.100 -0.064 0.000 1.010 162 T CB 1.699 70.534 68.868 -0.055 0.000 1.264 162 T HN 0.220 nan 8.240 nan 0.000 0.532 163 P HA 0.195 nan 4.420 nan 0.000 0.226 163 P C 0.872 178.176 177.300 0.005 0.000 1.153 163 P CA 0.505 63.614 63.100 0.015 0.000 0.777 163 P CB 0.053 31.762 31.700 0.015 0.000 0.794 164 R N -1.448 119.040 120.500 -0.020 0.000 2.359 164 R HA 0.159 4.498 4.340 -0.001 0.000 0.231 164 R C 0.144 176.414 176.300 -0.050 0.000 0.913 164 R CA 0.140 56.224 56.100 -0.026 0.000 1.075 164 R CB -0.274 30.008 30.300 -0.031 0.000 1.087 164 R HN 0.058 nan 8.270 nan 0.000 0.515 165 T N 0.793 115.297 114.554 -0.084 0.000 2.779 165 T HA 0.051 4.400 4.350 -0.001 0.000 0.296 165 T C 0.880 175.521 174.700 -0.098 0.000 0.938 165 T CA 0.124 62.117 62.100 -0.178 0.000 1.119 165 T CB 1.380 70.021 68.868 -0.379 0.000 0.891 165 T HN -0.018 nan 8.240 nan 0.000 0.526 166 K N 1.995 122.360 120.400 -0.058 0.000 2.350 166 K HA 0.535 4.854 4.320 -0.001 0.000 0.196 166 K C 0.307 177.023 176.600 0.195 0.000 1.084 166 K CA 0.176 56.516 56.287 0.088 0.000 0.967 166 K CB 0.644 33.207 32.500 0.105 0.000 0.950 166 K HN 0.688 nan 8.250 nan 0.000 0.512 167 A N 0.186 123.053 122.820 0.078 0.000 2.594 167 A HA 0.718 5.037 4.320 -0.001 0.000 0.291 167 A C -2.062 175.533 177.584 0.017 0.000 1.105 167 A CA -0.665 51.491 52.037 0.198 0.000 0.694 167 A CB 1.328 20.525 19.000 0.328 0.000 1.291 167 A HN 0.127 nan 8.150 nan 0.000 0.410 168 L N 0.691 122.013 121.223 0.164 0.000 2.476 168 L HA 0.694 5.033 4.340 -0.001 0.000 0.269 168 L C -1.635 175.320 176.870 0.143 0.000 0.965 168 L CA -0.333 54.574 54.840 0.111 0.000 0.845 168 L CB 1.897 44.091 42.059 0.225 0.000 1.259 168 L HN 0.466 nan 8.230 nan 0.000 0.403 169 V N 5.679 125.629 119.914 0.061 0.000 2.328 169 V HA 0.571 4.690 4.120 -0.001 0.000 0.278 169 V C 0.045 176.157 176.094 0.031 0.000 1.021 169 V CA -0.509 61.787 62.300 -0.007 0.000 0.838 169 V CB 1.316 33.007 31.823 -0.219 0.000 0.999 169 V HN 0.647 nan 8.190 nan 0.000 0.447 170 V N 2.022 121.997 119.914 0.102 0.000 2.547 170 V HA 0.619 4.738 4.120 -0.001 0.000 0.299 170 V C -0.149 176.042 176.094 0.161 0.000 1.040 170 V CA -0.601 61.824 62.300 0.209 0.000 0.913 170 V CB 1.706 33.696 31.823 0.277 0.000 0.992 170 V HN 0.885 nan 8.190 nan 0.000 0.449 171 N N 2.528 121.340 118.700 0.187 0.000 2.576 171 N HA 0.458 5.197 4.740 -0.001 0.000 0.269 171 N C -1.339 174.077 175.510 -0.158 0.000 1.058 171 N CA -0.056 53.059 53.050 0.109 0.000 0.860 171 N CB 1.496 40.157 38.487 0.291 0.000 1.249 171 N HN 0.875 nan 8.380 nan 0.000 0.525 172 S N 3.838 119.416 115.700 -0.203 0.000 2.677 172 S HA 0.498 4.967 4.470 -0.001 0.000 0.283 172 S C -2.848 171.725 174.600 -0.044 0.000 1.159 172 S CA -1.131 56.847 58.200 -0.370 0.000 1.001 172 S CB 1.341 64.116 63.200 -0.708 0.000 1.032 172 S HN 0.364 nan 8.310 nan 0.000 0.487 173 P HA 0.195 nan 4.420 nan 0.000 0.268 173 P C -0.628 176.587 177.300 -0.141 0.000 1.205 173 P CA -0.129 62.911 63.100 -0.100 0.000 0.771 173 P CB 0.202 31.861 31.700 -0.068 0.000 0.858 174 N N 2.260 120.839 118.700 -0.202 0.000 2.513 174 N HA 0.185 4.924 4.740 -0.001 0.000 0.274 174 N C -0.342 175.019 175.510 -0.248 0.000 1.189 174 N CA -0.217 52.734 53.050 -0.165 0.000 0.975 174 N CB 0.288 38.705 38.487 -0.117 0.000 1.157 174 N HN 0.285 nan 8.380 nan 0.000 0.465 175 N N 1.608 120.198 118.700 -0.183 0.000 2.354 175 N HA 0.399 5.138 4.740 -0.001 0.000 0.287 175 N C -2.475 172.899 175.510 -0.227 0.000 1.016 175 N CA -2.077 50.770 53.050 -0.337 0.000 0.871 175 N CB 2.118 40.415 38.487 -0.316 0.000 1.299 175 N HN 0.372 nan 8.380 nan 0.000 0.482 176 P HA 0.102 nan 4.420 nan 0.000 0.267 176 P C 0.773 177.797 177.300 -0.460 0.000 1.289 176 P CA 0.305 62.997 63.100 -0.679 0.000 0.866 176 P CB 0.239 31.313 31.700 -1.044 0.000 1.309 177 T N -4.013 110.289 114.554 -0.420 0.000 2.904 177 T HA 0.119 4.468 4.350 -0.001 0.000 0.267 177 T C 1.797 176.426 174.700 -0.118 0.000 1.059 177 T CA 1.558 63.430 62.100 -0.380 0.000 1.137 177 T CB -1.159 67.422 68.868 -0.479 0.000 0.879 177 T HN 0.196 nan 8.240 nan 0.000 0.467 178 G N 1.490 110.225 108.800 -0.108 0.000 2.225 178 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.254 178 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.254 178 G C 0.445 175.351 174.900 0.010 0.000 0.988 178 G CA 0.112 45.186 45.100 -0.043 0.000 0.625 178 G HN 1.285 nan 8.290 nan 0.000 0.527 179 A N -0.447 122.404 122.820 0.051 0.000 2.507 179 A HA 0.572 4.891 4.320 -0.001 0.000 0.235 179 A C 0.436 178.039 177.584 0.033 0.000 1.070 179 A CA 0.993 53.105 52.037 0.124 0.000 0.768 179 A CB 0.711 19.875 19.000 0.274 0.000 1.011 179 A HN 1.269 nan 8.150 nan 0.000 0.502 180 V N 2.229 122.200 119.914 0.095 0.000 2.487 180 V HA 0.261 4.380 4.120 -0.001 0.000 0.298 180 V C -0.751 175.473 176.094 0.217 0.000 1.028 180 V CA -0.375 61.950 62.300 0.041 0.000 0.860 180 V CB 1.190 33.051 31.823 0.062 0.000 0.991 180 V HN 0.780 nan 8.190 nan 0.000 0.427 181 Y N 5.188 125.525 120.300 0.063 0.000 2.359 181 Y HA 0.313 4.862 4.550 -0.001 0.000 0.334 181 Y C -1.822 174.093 175.900 0.024 0.000 1.058 181 Y CA -2.488 55.642 58.100 0.049 0.000 1.244 181 Y CB 1.232 39.727 38.460 0.058 0.000 1.187 181 Y HN 0.431 nan 8.280 nan 0.000 0.510 182 P HA -0.000 nan 4.420 nan 0.000 0.271 182 P C 0.460 177.735 177.300 -0.042 0.000 1.216 182 P CA -0.269 62.857 63.100 0.043 0.000 0.771 182 P CB 1.110 32.820 31.700 0.017 0.000 0.864 183 K N 2.589 122.888 120.400 -0.167 0.000 2.107 183 K HA -0.293 4.026 4.320 -0.001 0.000 0.211 183 K C 1.245 177.577 176.600 -0.446 0.000 1.049 183 K CA 2.103 58.073 56.287 -0.529 0.000 0.927 183 K CB -0.074 32.075 32.500 -0.584 0.000 0.714 183 K HN 0.319 nan 8.250 nan 0.000 0.452 184 E N 0.148 120.203 120.200 -0.241 0.000 2.058 184 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 184 E C 2.012 178.547 176.600 -0.108 0.000 0.997 184 E CA 1.648 57.951 56.400 -0.161 0.000 0.801 184 E CB -0.224 29.416 29.700 -0.100 0.000 0.746 184 E HN 0.122 nan 8.360 nan 0.000 0.450 185 V N 0.654 120.523 119.914 -0.075 0.000 2.261 185 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 185 V C 2.129 178.217 176.094 -0.011 0.000 1.047 185 V CA 1.349 63.618 62.300 -0.051 0.000 1.015 185 V CB -0.475 31.303 31.823 -0.076 0.000 0.642 185 V HN 0.216 nan 8.190 nan 0.000 0.446 186 L N -0.090 121.154 121.223 0.034 0.000 2.127 186 L HA -0.177 4.162 4.340 -0.001 0.000 0.211 186 L C 2.421 179.373 176.870 0.136 0.000 1.089 186 L CA 1.709 56.636 54.840 0.146 0.000 0.757 186 L CB -1.034 41.194 42.059 0.282 0.000 0.899 186 L HN 0.442 nan 8.230 nan 0.000 0.434 187 E N -1.319 118.896 120.200 0.025 0.000 2.112 187 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 187 E C 2.228 178.840 176.600 0.020 0.000 0.979 187 E CA 0.862 57.285 56.400 0.039 0.000 0.814 187 E CB -0.060 29.606 29.700 -0.056 0.000 0.762 187 E HN 0.496 nan 8.360 nan 0.000 0.460 188 A N 1.207 124.028 122.820 0.001 0.000 1.930 188 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 188 A C 2.154 179.755 177.584 0.028 0.000 1.175 188 A CA 0.915 52.954 52.037 0.005 0.000 0.627 188 A CB -0.509 18.488 19.000 -0.006 0.000 0.815 188 A HN 0.120 nan 8.150 nan 0.000 0.443 189 L N -0.996 120.257 121.223 0.049 0.000 2.093 189 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 189 L C 2.934 179.843 176.870 0.064 0.000 1.085 189 L CA 1.015 55.904 54.840 0.083 0.000 0.755 189 L CB -0.480 41.643 42.059 0.107 0.000 0.904 189 L HN 0.420 nan 8.230 nan 0.000 0.435 190 A N -0.331 122.516 122.820 0.046 0.000 2.119 190 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 190 A C 2.426 179.954 177.584 -0.093 0.000 1.152 190 A CA 0.783 52.814 52.037 -0.010 0.000 0.708 190 A CB -0.446 18.577 19.000 0.037 0.000 0.805 190 A HN 0.302 nan 8.150 nan 0.000 0.460 191 R N -0.767 119.699 120.500 -0.058 0.000 2.090 191 R HA -0.054 4.285 4.340 -0.001 0.000 0.228 191 R C 1.586 177.814 176.300 -0.120 0.000 1.110 191 R CA 1.061 57.105 56.100 -0.094 0.000 0.973 191 R CB -0.275 29.997 30.300 -0.046 0.000 0.869 191 R HN 0.375 nan 8.270 nan 0.000 0.440 192 L N 0.921 122.120 121.223 -0.042 0.000 2.046 192 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 192 L C 2.517 179.246 176.870 -0.235 0.000 1.077 192 L CA 2.009 56.893 54.840 0.073 0.000 0.747 192 L CB -1.140 41.063 42.059 0.240 0.000 0.896 192 L HN 0.243 nan 8.230 nan 0.000 0.432 193 A N -0.948 121.542 122.820 -0.549 0.000 1.851 193 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 193 A C 2.406 179.557 177.584 -0.720 0.000 1.195 193 A CA 2.250 53.612 52.037 -1.125 0.000 0.622 193 A CB -1.123 17.538 19.000 -0.564 0.000 0.831 193 A HN 0.203 nan 8.150 nan 0.000 0.444 194 V N -0.019 119.518 119.914 -0.629 0.000 2.332 194 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 194 V C 2.551 178.434 176.094 -0.352 0.000 1.055 194 V CA 2.479 64.343 62.300 -0.726 0.000 1.038 194 V CB -0.693 30.775 31.823 -0.591 0.000 0.651 194 V HN 0.755 nan 8.190 nan 0.000 0.450 195 E N -0.719 119.296 120.200 -0.307 0.000 2.028 195 E HA -0.194 4.155 4.350 -0.001 0.000 0.191 195 E C 1.987 178.405 176.600 -0.303 0.000 0.988 195 E CA 1.172 57.391 56.400 -0.302 0.000 0.799 195 E CB -0.053 29.426 29.700 -0.369 0.000 0.755 195 E HN 0.715 nan 8.360 nan 0.000 0.447 196 H N -0.006 119.014 119.070 -0.084 0.000 2.539 196 H HA 0.026 4.581 4.556 -0.001 0.000 0.267 196 H C -0.147 175.222 175.328 0.069 0.000 0.982 196 H CA 0.686 56.767 56.048 0.055 0.000 1.146 196 H CB 0.191 30.106 29.762 0.254 0.000 1.382 196 H HN 0.218 nan 8.280 nan 0.000 0.577 197 D N 0.896 121.304 120.400 0.014 0.000 3.908 197 D HA -0.210 4.429 4.640 -0.001 0.000 0.237 197 D C -0.843 175.513 176.300 0.093 0.000 1.091 197 D CA 0.797 54.819 54.000 0.037 0.000 1.147 197 D CB -1.477 39.346 40.800 0.037 0.000 0.857 197 D HN 0.464 nan 8.370 nan 0.000 0.410 198 F N 0.359 120.332 119.950 0.039 0.000 2.741 198 F HA 0.567 5.093 4.527 -0.001 0.000 0.311 198 F C -1.160 174.610 175.800 -0.049 0.000 1.149 198 F CA -1.492 56.464 58.000 -0.073 0.000 0.930 198 F CB 0.674 39.684 39.000 0.017 0.000 1.312 198 F HN -0.084 nan 8.300 nan 0.000 0.450 199 Y N 1.895 122.429 120.300 0.390 0.000 2.336 199 Y HA 0.489 5.038 4.550 -0.001 0.000 0.331 199 Y C 0.013 176.113 175.900 0.334 0.000 1.211 199 Y CA -0.588 57.661 58.100 0.250 0.000 1.346 199 Y CB 1.059 39.604 38.460 0.143 0.000 1.271 199 Y HN 0.568 nan 8.280 nan 0.000 0.538 200 L N 3.822 125.273 121.223 0.379 0.000 2.319 200 L HA 0.506 4.846 4.340 -0.001 0.000 0.281 200 L C -1.391 175.588 176.870 0.182 0.000 1.005 200 L CA -0.876 54.133 54.840 0.282 0.000 0.828 200 L CB 1.017 43.189 42.059 0.188 0.000 1.227 200 L HN 0.409 nan 8.230 nan 0.000 0.415 201 V N 3.534 123.536 119.914 0.145 0.000 2.333 201 V HA 0.265 4.385 4.120 -0.001 0.000 0.274 201 V C 0.225 176.348 176.094 0.048 0.000 1.028 201 V CA -0.269 62.062 62.300 0.050 0.000 0.851 201 V CB 1.368 33.191 31.823 0.000 0.000 1.000 201 V HN 0.750 nan 8.190 nan 0.000 0.456 202 S N 3.457 119.179 115.700 0.037 0.000 2.520 202 S HA 0.284 4.753 4.470 -0.001 0.000 0.324 202 S C -0.571 174.060 174.600 0.051 0.000 1.069 202 S CA -0.617 57.614 58.200 0.053 0.000 1.121 202 S CB 0.513 63.740 63.200 0.045 0.000 0.971 202 S HN 0.808 nan 8.310 nan 0.000 0.463 203 D N 3.742 124.188 120.400 0.077 0.000 2.380 203 D HA 0.197 4.836 4.640 -0.001 0.000 0.230 203 D C 0.233 176.584 176.300 0.085 0.000 1.154 203 D CA -0.139 53.917 54.000 0.094 0.000 0.859 203 D CB 0.820 41.739 40.800 0.197 0.000 1.045 203 D HN 0.638 nan 8.370 nan 0.000 0.495 204 E N 3.304 123.544 120.200 0.067 0.000 2.569 204 E HA 0.108 4.457 4.350 -0.001 0.000 0.205 204 E C 1.513 178.082 176.600 -0.052 0.000 1.006 204 E CA -0.232 56.226 56.400 0.097 0.000 0.985 204 E CB 0.606 30.431 29.700 0.208 0.000 1.060 204 E HN 0.516 nan 8.360 nan 0.000 0.460 205 I N 0.396 120.867 120.570 -0.165 0.000 2.800 205 I HA -0.258 3.911 4.170 -0.001 0.000 0.266 205 I C 0.509 176.320 176.117 -0.510 0.000 1.249 205 I CA 1.240 62.309 61.300 -0.383 0.000 1.458 205 I CB 0.186 37.868 38.000 -0.530 0.000 1.093 205 I HN 0.173 nan 8.210 nan 0.000 0.466 206 Y N -0.044 120.134 120.300 -0.203 0.000 2.708 206 Y HA 0.127 4.676 4.550 -0.002 0.000 0.287 206 Y C 1.774 177.512 175.900 -0.269 0.000 1.145 206 Y CA -0.294 57.668 58.100 -0.231 0.000 1.249 206 Y CB -0.452 37.869 38.460 -0.232 0.000 1.152 206 Y HN 0.214 nan 8.280 nan 0.000 0.532 207 E N 0.092 120.108 120.200 -0.307 0.000 2.070 207 E HA -0.266 4.083 4.350 -0.001 0.000 0.197 207 E C 0.772 177.016 176.600 -0.593 0.000 1.004 207 E CA 1.932 57.896 56.400 -0.728 0.000 0.805 207 E CB -0.039 29.087 29.700 -0.956 0.000 0.744 207 E HN 0.699 nan 8.360 nan 0.000 0.451 208 H N -0.735 118.202 119.070 -0.223 0.000 2.548 208 H HA 0.163 4.718 4.556 -0.001 0.000 0.265 208 H C 0.168 175.436 175.328 -0.099 0.000 0.969 208 H CA -0.021 55.945 56.048 -0.136 0.000 1.155 208 H CB 0.239 29.954 29.762 -0.079 0.000 1.394 208 H HN 0.084 nan 8.280 nan 0.000 0.570 209 L N 1.783 122.993 121.223 -0.021 0.000 2.512 209 L HA 0.272 4.611 4.340 -0.001 0.000 0.247 209 L C -0.972 175.611 176.870 -0.478 0.000 1.204 209 L CA -0.444 54.341 54.840 -0.092 0.000 1.153 209 L CB 0.138 42.224 42.059 0.045 0.000 1.415 209 L HN 0.087 nan 8.230 nan 0.000 0.406 210 L N 0.392 121.278 121.223 -0.562 0.000 2.381 210 L HA 0.378 4.717 4.340 -0.001 0.000 0.274 210 L C -0.171 176.318 176.870 -0.634 0.000 0.988 210 L CA -0.069 54.440 54.840 -0.552 0.000 0.824 210 L CB 1.461 43.406 42.059 -0.190 0.000 1.263 210 L HN 0.194 nan 8.230 nan 0.000 0.410 211 Y N 2.343 122.705 120.300 0.104 0.000 2.481 211 Y HA 0.366 4.915 4.550 -0.002 0.000 0.258 211 Y C 0.174 176.119 175.900 0.075 0.000 1.103 211 Y CA -0.437 57.720 58.100 0.095 0.000 1.287 211 Y CB 0.565 39.086 38.460 0.103 0.000 1.108 211 Y HN 0.513 nan 8.280 nan 0.000 0.529 212 E N -0.183 120.092 120.200 0.124 0.000 2.506 212 E HA 0.524 4.873 4.350 -0.001 0.000 0.308 212 E C -0.376 176.271 176.600 0.079 0.000 0.931 212 E CA -0.108 56.354 56.400 0.103 0.000 0.800 212 E CB 1.093 30.856 29.700 0.106 0.000 1.292 212 E HN 0.229 nan 8.360 nan 0.000 0.401 213 G N 2.040 110.882 108.800 0.070 0.000 2.293 213 G HA2 0.170 4.129 3.960 -0.001 0.000 0.282 213 G HA3 0.170 4.129 3.960 -0.001 0.000 0.282 213 G C -1.626 173.321 174.900 0.077 0.000 1.299 213 G CA -0.253 44.890 45.100 0.071 0.000 1.018 213 G HN 0.759 nan 8.290 nan 0.000 0.478 214 E N -0.870 119.386 120.200 0.093 0.000 2.304 214 E HA 0.493 4.842 4.350 -0.001 0.000 0.277 214 E C -1.418 175.277 176.600 0.159 0.000 0.898 214 E CA -0.762 55.710 56.400 0.120 0.000 0.764 214 E CB 1.556 31.320 29.700 0.106 0.000 1.216 214 E HN 0.736 nan 8.360 nan 0.000 0.419 215 H N 4.281 123.400 119.070 0.081 0.000 2.864 215 H HA 0.297 4.852 4.556 -0.001 0.000 0.281 215 H C -1.585 173.836 175.328 0.154 0.000 1.093 215 H CA 0.090 56.187 56.048 0.081 0.000 1.453 215 H CB 0.192 29.957 29.762 0.004 0.000 1.462 215 H HN 0.371 nan 8.280 nan 0.000 0.480 216 F N 3.434 123.213 119.950 -0.285 0.000 2.508 216 F HA 0.459 4.985 4.527 -0.002 0.000 0.325 216 F C -0.680 174.971 175.800 -0.248 0.000 1.090 216 F CA -0.603 57.297 58.000 -0.167 0.000 0.945 216 F CB 1.550 40.508 39.000 -0.070 0.000 1.156 216 F HN 0.403 nan 8.300 nan 0.000 0.463 217 S N 7.528 122.755 115.700 -0.788 0.000 2.520 217 S HA 0.263 4.732 4.470 -0.001 0.000 0.324 217 S C -2.030 172.132 174.600 -0.730 0.000 1.069 217 S CA -1.078 56.804 58.200 -0.530 0.000 1.121 217 S CB 1.328 64.359 63.200 -0.282 0.000 0.971 217 S HN 0.493 nan 8.310 nan 0.000 0.463 218 P HA -0.034 nan 4.420 nan 0.000 0.228 218 P C 1.512 178.767 177.300 -0.075 0.000 1.151 218 P CA 0.619 63.703 63.100 -0.026 0.000 0.770 218 P CB -0.100 31.689 31.700 0.150 0.000 0.786 219 G N 0.460 109.187 108.800 -0.121 0.000 2.470 219 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.220 219 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.220 219 G C 1.740 176.584 174.900 -0.093 0.000 1.121 219 G CA 0.137 45.188 45.100 -0.081 0.000 0.766 219 G HN 0.260 nan 8.290 nan 0.000 0.553 220 R N 0.093 120.490 120.500 -0.172 0.000 2.189 220 R HA 0.014 4.353 4.340 -0.001 0.000 0.223 220 R C 2.042 178.311 176.300 -0.052 0.000 1.092 220 R CA 1.171 57.185 56.100 -0.143 0.000 0.989 220 R CB -0.052 30.062 30.300 -0.309 0.000 0.876 220 R HN 0.327 nan 8.270 nan 0.000 0.457 221 V N -0.142 119.760 119.914 -0.020 0.000 2.575 221 V HA 0.157 4.276 4.120 -0.001 0.000 0.242 221 V C 0.965 177.058 176.094 -0.001 0.000 1.045 221 V CA 1.231 63.558 62.300 0.044 0.000 1.065 221 V CB 0.455 32.360 31.823 0.136 0.000 0.717 221 V HN 0.342 nan 8.190 nan 0.000 0.467 222 A N 0.924 123.735 122.820 -0.014 0.000 3.204 222 A HA 0.505 4.824 4.320 -0.001 0.000 0.327 222 A C -1.212 176.397 177.584 0.042 0.000 0.998 222 A CA -0.989 51.027 52.037 -0.036 0.000 0.891 222 A CB 0.189 19.117 19.000 -0.120 0.000 1.061 222 A HN 0.297 nan 8.150 nan 0.000 0.478 223 P HA -0.222 nan 4.420 nan 0.000 0.217 223 P C 0.766 178.108 177.300 0.070 0.000 1.148 223 P CA 1.442 64.563 63.100 0.034 0.000 0.828 223 P CB 0.407 32.115 31.700 0.014 0.000 0.783 224 E N -1.914 118.375 120.200 0.148 0.000 2.442 224 E HA -0.069 4.281 4.350 -0.001 0.000 0.195 224 E C 1.093 177.724 176.600 0.053 0.000 1.030 224 E CA 0.293 56.752 56.400 0.098 0.000 0.869 224 E CB -0.149 29.583 29.700 0.052 0.000 0.857 224 E HN 0.499 nan 8.360 nan 0.000 0.505 225 H N -1.353 117.729 119.070 0.019 0.000 2.705 225 H HA 0.190 4.745 4.556 -0.001 0.000 0.269 225 H C -0.227 175.182 175.328 0.134 0.000 0.998 225 H CA 0.218 56.294 56.048 0.047 0.000 1.193 225 H CB 0.824 30.541 29.762 -0.075 0.000 1.485 225 H HN -0.148 nan 8.280 nan 0.000 0.521 226 T N 1.502 116.167 114.554 0.185 0.000 2.794 226 T HA 0.500 4.849 4.350 -0.001 0.000 0.280 226 T C -0.401 174.315 174.700 0.026 0.000 0.987 226 T CA -0.655 61.509 62.100 0.107 0.000 0.993 226 T CB 1.625 70.524 68.868 0.052 0.000 0.939 226 T HN -0.051 nan 8.240 nan 0.000 0.449 227 L N 3.135 124.356 121.223 -0.004 0.000 2.294 227 L HA 0.400 4.739 4.340 -0.001 0.000 0.283 227 L C 0.452 177.273 176.870 -0.082 0.000 1.015 227 L CA -0.365 54.424 54.840 -0.085 0.000 0.831 227 L CB 1.471 43.444 42.059 -0.142 0.000 1.217 227 L HN 0.614 nan 8.230 nan 0.000 0.420 228 T N 2.993 117.472 114.554 -0.125 0.000 2.733 228 T HA 0.494 4.843 4.350 -0.001 0.000 0.294 228 T C 0.018 174.688 174.700 -0.050 0.000 0.956 228 T CA -0.352 61.692 62.100 -0.093 0.000 0.987 228 T CB 0.978 69.761 68.868 -0.141 0.000 0.920 228 T HN 0.151 nan 8.240 nan 0.000 0.470 229 V N 5.246 125.167 119.914 0.012 0.000 2.472 229 V HA 0.612 4.731 4.120 -0.001 0.000 0.290 229 V C 0.267 176.397 176.094 0.060 0.000 1.037 229 V CA -0.770 61.550 62.300 0.034 0.000 0.908 229 V CB 1.627 33.456 31.823 0.009 0.000 0.985 229 V HN 0.784 nan 8.190 nan 0.000 0.454 230 N N 1.186 119.909 118.700 0.038 0.000 3.039 230 N HA 0.767 5.506 4.740 -0.001 0.000 0.257 230 N C -0.723 174.532 175.510 -0.424 0.000 1.497 230 N CA 0.185 53.194 53.050 -0.067 0.000 0.861 230 N CB 2.622 41.224 38.487 0.191 0.000 1.479 230 N HN 0.941 nan 8.380 nan 0.000 0.547 231 G N -1.395 107.071 108.800 -0.556 0.000 2.547 231 G HA2 0.546 4.505 3.960 -0.001 0.000 0.291 231 G HA3 0.546 4.505 3.960 -0.001 0.000 0.291 231 G C -0.398 174.185 174.900 -0.528 0.000 1.471 231 G CA 0.147 44.774 45.100 -0.788 0.000 0.798 231 G HN 0.558 nan 8.290 nan 0.000 0.504 232 A N -0.116 122.474 122.820 -0.383 0.000 2.208 232 A HA 0.504 4.823 4.320 -0.001 0.000 0.209 232 A C 2.497 179.958 177.584 -0.205 0.000 1.161 232 A CA 1.974 53.897 52.037 -0.190 0.000 0.782 232 A CB -0.505 18.611 19.000 0.194 0.000 0.816 232 A HN 1.820 nan 8.150 nan 0.000 0.477 233 A N 0.895 123.600 122.820 -0.193 0.000 1.849 233 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 233 A C 2.120 179.657 177.584 -0.078 0.000 1.202 233 A CA 1.990 53.962 52.037 -0.108 0.000 0.629 233 A CB -0.371 18.545 19.000 -0.140 0.000 0.834 233 A HN 0.351 nan 8.150 nan 0.000 0.447 234 K N -0.539 119.756 120.400 -0.175 0.000 2.044 234 K HA 0.144 4.463 4.320 -0.001 0.000 0.204 234 K C 2.360 178.975 176.600 0.025 0.000 1.049 234 K CA 1.249 57.506 56.287 -0.050 0.000 0.945 234 K CB -1.143 31.219 32.500 -0.229 0.000 0.724 234 K HN 0.438 nan 8.250 nan 0.000 0.440 235 A N 1.049 123.748 122.820 -0.202 0.000 1.865 235 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 235 A C 1.673 179.245 177.584 -0.020 0.000 1.191 235 A CA 1.465 53.353 52.037 -0.248 0.000 0.623 235 A CB -0.769 17.813 19.000 -0.696 0.000 0.826 235 A HN 0.326 nan 8.150 nan 0.000 0.444 236 F N -1.410 118.628 119.950 0.147 0.000 2.647 236 F HA 0.523 5.050 4.527 -0.001 0.000 0.300 236 F C 1.222 176.931 175.800 -0.153 0.000 1.106 236 F CA 0.189 58.165 58.000 -0.040 0.000 1.313 236 F CB 0.078 38.954 39.000 -0.206 0.000 1.007 236 F HN 0.299 nan 8.300 nan 0.000 0.536 237 A N 1.088 124.045 122.820 0.229 0.000 2.687 237 A HA -0.271 4.048 4.320 -0.001 0.000 0.299 237 A C 0.389 178.057 177.584 0.139 0.000 1.497 237 A CA 0.910 53.089 52.037 0.237 0.000 0.751 237 A CB -2.139 17.070 19.000 0.349 0.000 1.048 237 A HN 0.594 nan 8.150 nan 0.000 0.464 238 M N 0.383 120.046 119.600 0.105 0.000 2.959 238 M HA 0.078 4.557 4.480 -0.001 0.000 0.337 238 M C 1.652 178.104 176.300 0.253 0.000 1.220 238 M CA 0.562 55.948 55.300 0.144 0.000 0.893 238 M CB 0.179 32.697 32.600 -0.137 0.000 1.322 238 M HN 0.724 nan 8.290 nan 0.000 0.519 239 T N -3.058 111.627 114.554 0.218 0.000 2.821 239 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 239 T C 1.758 176.558 174.700 0.166 0.000 1.046 239 T CA 1.613 63.806 62.100 0.155 0.000 1.139 239 T CB -0.399 68.548 68.868 0.131 0.000 0.871 239 T HN 0.580 nan 8.240 nan 0.000 0.454 240 G N -0.899 108.018 108.800 0.195 0.000 2.985 240 G HA2 0.173 4.132 3.960 -0.001 0.000 0.209 240 G HA3 0.173 4.132 3.960 -0.001 0.000 0.209 240 G C 0.723 175.643 174.900 0.034 0.000 1.165 240 G CA -0.420 44.727 45.100 0.079 0.000 0.776 240 G HN 0.563 nan 8.290 nan 0.000 0.541 241 W N 0.001 121.312 121.300 0.018 0.000 2.737 241 W HA 0.301 4.960 4.660 -0.001 0.000 0.262 241 W C 0.683 177.213 176.519 0.019 0.000 1.282 241 W CA -0.428 56.930 57.345 0.021 0.000 1.386 241 W CB 0.464 29.941 29.460 0.028 0.000 1.099 241 W HN -0.036 nan 8.180 nan 0.000 0.621 242 R N 0.332 120.964 120.500 0.220 0.000 3.209 242 R HA -0.168 4.171 4.340 -0.001 0.000 0.252 242 R C -0.894 175.470 176.300 0.107 0.000 0.958 242 R CA 0.614 56.785 56.100 0.117 0.000 0.651 242 R CB -3.031 27.312 30.300 0.072 0.000 1.142 242 R HN 0.136 nan 8.270 nan 0.000 0.441 243 I N -0.345 120.280 120.570 0.093 0.000 2.545 243 I HA 0.691 4.860 4.170 -0.001 0.000 0.292 243 I C 1.050 177.112 176.117 -0.091 0.000 1.040 243 I CA -0.324 61.012 61.300 0.061 0.000 1.068 243 I CB 2.229 40.311 38.000 0.136 0.000 1.251 243 I HN 0.356 nan 8.210 nan 0.000 0.424 244 G N 5.251 113.978 108.800 -0.122 0.000 2.695 244 G HA2 0.796 4.755 3.960 -0.001 0.000 0.290 244 G HA3 0.796 4.755 3.960 -0.001 0.000 0.290 244 G C -2.119 172.668 174.900 -0.188 0.000 1.410 244 G CA -0.406 44.482 45.100 -0.353 0.000 0.844 244 G HN 0.502 nan 8.290 nan 0.000 0.478 245 Y N -2.411 117.926 120.300 0.062 0.000 2.624 245 Y HA 0.855 5.404 4.550 -0.001 0.000 0.334 245 Y C -0.124 175.868 175.900 0.154 0.000 1.155 245 Y CA -1.387 56.777 58.100 0.107 0.000 1.046 245 Y CB 1.164 39.701 38.460 0.129 0.000 1.316 245 Y HN 1.138 nan 8.280 nan 0.000 0.457 246 A N 0.365 123.370 122.820 0.309 0.000 2.593 246 A HA 0.932 5.252 4.320 -0.001 0.000 0.290 246 A C -1.138 176.410 177.584 -0.060 0.000 1.126 246 A CA -0.357 51.753 52.037 0.121 0.000 0.695 246 A CB 1.095 20.102 19.000 0.011 0.000 1.290 246 A HN 1.788 nan 8.150 nan 0.000 0.414 247 C N -1.207 117.903 119.300 -0.316 0.000 3.086 247 C HA 1.072 5.531 4.460 -0.001 0.000 0.311 247 C C 0.226 175.049 174.990 -0.277 0.000 1.260 247 C CA 0.175 58.948 59.018 -0.409 0.000 1.426 247 C CB 1.025 28.271 27.740 -0.822 0.000 1.826 247 C HN 2.615 nan 8.230 nan 0.000 0.474 248 G N 1.206 109.891 108.800 -0.191 0.000 2.323 248 G HA2 0.618 4.577 3.960 -0.001 0.000 0.291 248 G HA3 0.618 4.577 3.960 -0.001 0.000 0.291 248 G C -3.618 171.232 174.900 -0.083 0.000 1.278 248 G CA -0.744 44.280 45.100 -0.127 0.000 0.860 248 G HN 0.591 nan 8.290 nan 0.000 0.504 249 P HA 0.179 nan 4.420 nan 0.000 0.265 249 P C 0.686 177.963 177.300 -0.039 0.000 1.193 249 P CA 0.036 63.119 63.100 -0.027 0.000 0.765 249 P CB 0.954 32.659 31.700 0.009 0.000 0.823 250 K N 2.831 123.213 120.400 -0.030 0.000 2.218 250 K HA -0.261 4.058 4.320 -0.001 0.000 0.205 250 K C 1.696 178.280 176.600 -0.027 0.000 1.046 250 K CA 1.549 57.819 56.287 -0.028 0.000 0.933 250 K CB -0.001 32.488 32.500 -0.019 0.000 0.728 250 K HN 0.503 nan 8.250 nan 0.000 0.454 251 E N -0.105 120.083 120.200 -0.020 0.000 2.051 251 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 251 E C 1.759 178.338 176.600 -0.035 0.000 0.991 251 E CA 1.490 57.881 56.400 -0.015 0.000 0.799 251 E CB 0.173 29.876 29.700 0.006 0.000 0.748 251 E HN 0.138 nan 8.360 nan 0.000 0.449 252 V N 1.579 121.454 119.914 -0.064 0.000 2.379 252 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 252 V C 2.434 178.466 176.094 -0.104 0.000 1.044 252 V CA 0.958 63.182 62.300 -0.126 0.000 1.036 252 V CB -0.364 31.311 31.823 -0.247 0.000 0.664 252 V HN 0.356 nan 8.190 nan 0.000 0.453 253 I N 0.457 120.977 120.570 -0.084 0.000 2.361 253 I HA -0.218 3.951 4.170 -0.001 0.000 0.251 253 I C 2.419 178.511 176.117 -0.041 0.000 1.133 253 I CA 1.683 62.945 61.300 -0.063 0.000 1.413 253 I CB -1.059 36.908 38.000 -0.055 0.000 1.073 253 I HN 0.397 nan 8.210 nan 0.000 0.424 254 K N 1.097 121.476 120.400 -0.035 0.000 2.155 254 K HA -0.064 4.255 4.320 -0.001 0.000 0.203 254 K C 2.098 178.684 176.600 -0.022 0.000 1.052 254 K CA 1.182 57.455 56.287 -0.023 0.000 0.948 254 K CB 0.203 32.692 32.500 -0.018 0.000 0.728 254 K HN 0.216 nan 8.250 nan 0.000 0.448 255 A N 1.047 123.847 122.820 -0.032 0.000 1.929 255 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 255 A C 2.062 179.629 177.584 -0.028 0.000 1.176 255 A CA 0.957 52.976 52.037 -0.030 0.000 0.628 255 A CB -0.305 18.671 19.000 -0.040 0.000 0.816 255 A HN 0.280 nan 8.150 nan 0.000 0.444 256 M N -0.446 119.130 119.600 -0.040 0.000 2.159 256 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 256 M C 2.421 178.722 176.300 0.000 0.000 1.063 256 M CA 1.422 56.706 55.300 -0.028 0.000 1.110 256 M CB -0.290 32.283 32.600 -0.046 0.000 1.374 256 M HN 0.462 nan 8.290 nan 0.000 0.411 257 A N -0.855 121.963 122.820 -0.003 0.000 2.015 257 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 257 A C 2.232 179.820 177.584 0.007 0.000 1.163 257 A CA 1.700 53.740 52.037 0.006 0.000 0.646 257 A CB -0.555 18.446 19.000 0.001 0.000 0.806 257 A HN 0.411 nan 8.150 nan 0.000 0.448 258 S N -0.435 115.267 115.700 0.003 0.000 2.383 258 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 258 S C 1.785 176.396 174.600 0.018 0.000 1.026 258 S CA 1.367 59.570 58.200 0.005 0.000 0.981 258 S CB -0.263 62.937 63.200 0.001 0.000 0.818 258 S HN 0.360 nan 8.310 nan 0.000 0.472 259 V N 1.449 121.380 119.914 0.027 0.000 2.759 259 V HA -0.080 4.039 4.120 -0.001 0.000 0.256 259 V C 2.225 178.363 176.094 0.074 0.000 1.080 259 V CA 1.405 63.739 62.300 0.057 0.000 1.101 259 V CB -0.676 31.187 31.823 0.066 0.000 0.698 259 V HN 0.385 nan 8.190 nan 0.000 0.477 260 S N -0.368 115.364 115.700 0.053 0.000 2.362 260 S HA -0.115 4.354 4.470 -0.001 0.000 0.221 260 S C 2.199 176.816 174.600 0.028 0.000 1.032 260 S CA 0.887 59.116 58.200 0.048 0.000 0.973 260 S CB -0.301 62.922 63.200 0.039 0.000 0.849 260 S HN 0.387 nan 8.310 nan 0.000 0.465 261 R N 1.812 122.318 120.500 0.010 0.000 2.094 261 R HA -0.016 4.323 4.340 -0.001 0.000 0.239 261 R C 1.815 178.110 176.300 -0.008 0.000 1.137 261 R CA 1.670 57.762 56.100 -0.013 0.000 0.943 261 R CB -1.180 29.106 30.300 -0.023 0.000 0.850 261 R HN 0.224 nan 8.270 nan 0.000 0.433 262 Q N -0.181 119.625 119.800 0.010 0.000 2.541 262 Q HA 0.005 4.345 4.340 -0.001 0.000 0.215 262 Q C 1.133 177.154 176.000 0.035 0.000 0.977 262 Q CA 1.025 56.840 55.803 0.019 0.000 0.934 262 Q CB 0.174 28.929 28.738 0.028 0.000 0.988 262 Q HN 0.564 nan 8.270 nan 0.000 0.521 263 S N -3.852 111.871 115.700 0.038 0.000 3.608 263 S HA 0.033 4.502 4.470 -0.001 0.000 0.234 263 S C 1.611 176.226 174.600 0.026 0.000 1.077 263 S CA 0.359 58.585 58.200 0.044 0.000 0.827 263 S CB -0.192 63.052 63.200 0.074 0.000 0.964 263 S HN 0.265 nan 8.310 nan 0.000 0.547 264 T N -1.748 112.821 114.554 0.026 0.000 2.985 264 T HA 0.373 4.723 4.350 -0.001 0.000 0.254 264 T C 1.042 175.761 174.700 0.031 0.000 1.021 264 T CA 0.995 63.111 62.100 0.026 0.000 0.957 264 T CB 0.054 68.937 68.868 0.024 0.000 1.047 264 T HN 0.428 nan 8.240 nan 0.000 0.511 265 T N 0.642 115.202 114.554 0.010 0.000 13.540 265 T HA -0.220 4.129 4.350 -0.001 0.000 0.419 265 T C 0.204 174.908 174.700 0.006 0.000 1.443 265 T CA 1.472 63.558 62.100 -0.023 0.000 2.355 265 T CB -1.801 67.031 68.868 -0.058 0.000 2.789 265 T HN 0.918 nan 8.240 nan 0.000 0.530 266 S N 1.468 117.196 115.700 0.047 0.000 2.552 266 S HA 0.599 5.068 4.470 -0.001 0.000 0.272 266 S C -3.174 171.474 174.600 0.080 0.000 1.150 266 S CA -1.080 57.157 58.200 0.062 0.000 0.849 266 S CB 1.937 65.182 63.200 0.074 0.000 1.113 266 S HN 0.234 nan 8.310 nan 0.000 0.458 267 P HA 0.210 nan 4.420 nan 0.000 0.272 267 P C -0.905 176.451 177.300 0.093 0.000 1.230 267 P CA -0.303 62.843 63.100 0.077 0.000 0.788 267 P CB 0.304 32.048 31.700 0.075 0.000 0.949 268 D N 0.503 120.961 120.400 0.096 0.000 2.629 268 D HA -0.081 4.558 4.640 -0.001 0.000 0.228 268 D C 0.767 177.146 176.300 0.131 0.000 1.127 268 D CA 0.961 55.025 54.000 0.106 0.000 0.855 268 D CB 0.625 41.485 40.800 0.100 0.000 1.180 268 D HN 0.259 nan 8.370 nan 0.000 0.484 269 T N 4.206 118.850 114.554 0.151 0.000 2.851 269 T HA -0.057 4.292 4.350 -0.001 0.000 0.262 269 T C 2.081 176.988 174.700 0.347 0.000 1.043 269 T CA 0.589 62.820 62.100 0.219 0.000 1.140 269 T CB 0.010 69.031 68.868 0.255 0.000 0.872 269 T HN 0.436 nan 8.240 nan 0.000 0.446 270 I N 1.808 122.547 120.570 0.282 0.000 2.142 270 I HA -0.170 3.999 4.170 -0.001 0.000 0.240 270 I C 2.854 179.191 176.117 0.367 0.000 1.078 270 I CA 1.307 62.794 61.300 0.311 0.000 1.343 270 I CB -0.473 37.639 38.000 0.185 0.000 1.046 270 I HN 0.159 nan 8.210 nan 0.000 0.405 271 A N -0.330 122.692 122.820 0.338 0.000 2.125 271 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 271 A C 2.241 179.971 177.584 0.243 0.000 1.156 271 A CA 1.407 53.709 52.037 0.441 0.000 0.671 271 A CB -0.519 18.737 19.000 0.426 0.000 0.794 271 A HN 0.535 nan 8.150 nan 0.000 0.459 272 Q N -2.100 117.788 119.800 0.148 0.000 2.212 272 Q HA -0.132 4.207 4.340 -0.001 0.000 0.199 272 Q C 1.652 177.564 176.000 -0.147 0.000 0.950 272 Q CA 1.065 56.845 55.803 -0.038 0.000 0.863 272 Q CB -0.096 28.545 28.738 -0.162 0.000 0.944 272 Q HN 0.934 nan 8.270 nan 0.000 0.465 273 W N 0.123 121.449 121.300 0.043 0.000 2.518 273 W HA 0.061 4.720 4.660 -0.002 0.000 0.273 273 W C 2.295 178.793 176.519 -0.036 0.000 1.247 273 W CA 0.715 58.064 57.345 0.008 0.000 1.288 273 W CB 0.017 29.489 29.460 0.021 0.000 1.107 273 W HN 0.097 nan 8.180 nan 0.000 0.586 274 A N -0.237 122.678 122.820 0.159 0.000 1.930 274 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 274 A C 1.866 179.329 177.584 -0.202 0.000 1.175 274 A CA 2.082 54.080 52.037 -0.066 0.000 0.627 274 A CB -1.090 17.787 19.000 -0.204 0.000 0.815 274 A HN 0.183 nan 8.150 nan 0.000 0.443 275 T N 0.058 114.531 114.554 -0.135 0.000 2.867 275 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 275 T C 1.754 176.362 174.700 -0.153 0.000 1.057 275 T CA 1.329 63.351 62.100 -0.130 0.000 1.136 275 T CB -0.278 68.594 68.868 0.007 0.000 0.874 275 T HN 0.285 nan 8.240 nan 0.000 0.466 276 L N 1.394 122.545 121.223 -0.121 0.000 2.191 276 L HA -0.018 4.321 4.340 -0.001 0.000 0.212 276 L C 2.337 179.151 176.870 -0.092 0.000 1.103 276 L CA 1.668 56.439 54.840 -0.116 0.000 0.769 276 L CB -0.411 41.594 42.059 -0.091 0.000 0.908 276 L HN 0.150 nan 8.230 nan 0.000 0.438 277 E N -0.198 119.948 120.200 -0.090 0.000 2.028 277 E HA -0.120 4.230 4.350 -0.001 0.000 0.190 277 E C 2.141 178.635 176.600 -0.177 0.000 0.984 277 E CA 1.416 57.761 56.400 -0.092 0.000 0.800 277 E CB -0.407 29.239 29.700 -0.090 0.000 0.758 277 E HN 0.421 nan 8.360 nan 0.000 0.448 278 A N 0.574 123.179 122.820 -0.358 0.000 1.978 278 A HA -0.125 4.195 4.320 -0.001 0.000 0.220 278 A C 2.258 179.501 177.584 -0.567 0.000 1.170 278 A CA 1.484 53.143 52.037 -0.629 0.000 0.636 278 A CB -0.591 17.767 19.000 -1.071 0.000 0.810 278 A HN 0.379 nan 8.150 nan 0.000 0.448 279 L N -0.913 120.101 121.223 -0.347 0.000 2.249 279 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 279 L C 2.840 179.618 176.870 -0.152 0.000 1.090 279 L CA 1.524 56.229 54.840 -0.225 0.000 0.802 279 L CB -0.423 41.522 42.059 -0.190 0.000 0.947 279 L HN 0.634 nan 8.230 nan 0.000 0.453 280 T N -4.084 110.393 114.554 -0.127 0.000 3.009 280 T HA -0.048 4.301 4.350 -0.001 0.000 0.258 280 T C 1.205 175.862 174.700 -0.073 0.000 1.063 280 T CA 0.123 62.173 62.100 -0.084 0.000 1.139 280 T CB -0.273 68.561 68.868 -0.057 0.000 0.890 280 T HN 0.013 nan 8.240 nan 0.000 0.471 281 N N 2.186 120.841 118.700 -0.076 0.000 2.895 281 N HA 0.086 4.825 4.740 -0.001 0.000 0.277 281 N C 1.156 176.604 175.510 -0.103 0.000 1.185 281 N CA -0.145 52.861 53.050 -0.074 0.000 1.106 281 N CB 0.299 38.763 38.487 -0.039 0.000 1.422 281 N HN 0.280 nan 8.380 nan 0.000 0.521 282 Q N 0.779 120.526 119.800 -0.088 0.000 2.181 282 Q HA -0.164 4.175 4.340 -0.001 0.000 0.205 282 Q C 1.172 177.119 176.000 -0.089 0.000 0.980 282 Q CA 1.117 56.872 55.803 -0.081 0.000 0.862 282 Q CB 0.221 28.925 28.738 -0.058 0.000 0.905 282 Q HN 0.667 nan 8.270 nan 0.000 0.429 283 E N -0.283 119.857 120.200 -0.100 0.000 2.047 283 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 283 E C 1.672 178.181 176.600 -0.152 0.000 0.987 283 E CA 1.118 57.455 56.400 -0.105 0.000 0.799 283 E CB 0.110 29.753 29.700 -0.095 0.000 0.752 283 E HN 0.280 nan 8.360 nan 0.000 0.449 284 A N 0.316 122.984 122.820 -0.253 0.000 1.929 284 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 284 A C 2.449 179.826 177.584 -0.345 0.000 1.176 284 A CA 1.483 53.251 52.037 -0.449 0.000 0.628 284 A CB -0.341 18.110 19.000 -0.914 0.000 0.816 284 A HN 0.232 nan 8.150 nan 0.000 0.444 285 S N -0.741 114.855 115.700 -0.173 0.000 2.357 285 S HA -0.127 4.342 4.470 -0.001 0.000 0.221 285 S C 2.082 176.716 174.600 0.056 0.000 1.031 285 S CA 1.180 59.392 58.200 0.021 0.000 0.982 285 S CB -0.347 62.793 63.200 -0.100 0.000 0.853 285 S HN 0.670 nan 8.310 nan 0.000 0.458 286 R N 1.341 121.827 120.500 -0.023 0.000 2.139 286 R HA -0.146 4.193 4.340 -0.001 0.000 0.243 286 R C 2.119 178.404 176.300 -0.026 0.000 1.145 286 R CA 1.439 57.519 56.100 -0.034 0.000 0.976 286 R CB -0.399 29.871 30.300 -0.051 0.000 0.866 286 R HN 0.389 nan 8.270 nan 0.000 0.449 287 A N 0.128 122.933 122.820 -0.025 0.000 1.929 287 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 287 A C 1.900 179.474 177.584 -0.016 0.000 1.176 287 A CA 0.939 52.956 52.037 -0.033 0.000 0.628 287 A CB -0.627 18.344 19.000 -0.049 0.000 0.816 287 A HN 0.526 nan 8.150 nan 0.000 0.444 288 F N 0.579 120.487 119.950 -0.070 0.000 2.146 288 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 288 F C 2.148 177.893 175.800 -0.091 0.000 1.096 288 F CA 1.762 59.718 58.000 -0.075 0.000 1.275 288 F CB -0.249 38.763 39.000 0.020 0.000 1.008 288 F HN 0.013 nan 8.300 nan 0.000 0.480 289 V N 0.700 120.611 119.914 -0.005 0.000 2.343 289 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 289 V C 2.168 178.169 176.094 -0.155 0.000 1.051 289 V CA 2.404 64.656 62.300 -0.080 0.000 1.036 289 V CB -0.643 31.173 31.823 -0.012 0.000 0.654 289 V HN 0.378 nan 8.190 nan 0.000 0.451 290 E N -0.722 119.402 120.200 -0.128 0.000 2.158 290 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 290 E C 2.151 178.656 176.600 -0.159 0.000 0.982 290 E CA 0.906 57.247 56.400 -0.099 0.000 0.823 290 E CB -0.172 29.491 29.700 -0.062 0.000 0.766 290 E HN 0.442 nan 8.360 nan 0.000 0.468 291 M N 0.959 120.402 119.600 -0.261 0.000 2.156 291 M HA -0.036 4.443 4.480 -0.001 0.000 0.264 291 M C 2.158 178.166 176.300 -0.486 0.000 1.067 291 M CA 1.528 56.636 55.300 -0.321 0.000 1.131 291 M CB -0.294 32.107 32.600 -0.333 0.000 1.368 291 M HN 0.085 nan 8.290 nan 0.000 0.416 292 A N 0.528 122.895 122.820 -0.756 0.000 1.897 292 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 292 A C 2.319 179.593 177.584 -0.517 0.000 1.181 292 A CA 1.504 52.960 52.037 -0.968 0.000 0.620 292 A CB -0.785 17.483 19.000 -1.220 0.000 0.821 292 A HN 0.601 nan 8.150 nan 0.000 0.443 293 R N -0.367 120.052 120.500 -0.136 0.000 2.105 293 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 293 R C 1.633 178.063 176.300 0.217 0.000 1.135 293 R CA 1.673 57.918 56.100 0.241 0.000 0.967 293 R CB -0.153 30.256 30.300 0.182 0.000 0.861 293 R HN 0.426 nan 8.270 nan 0.000 0.442 294 E N -0.072 120.139 120.200 0.018 0.000 2.208 294 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 294 E C 1.692 178.274 176.600 -0.030 0.000 0.988 294 E CA 1.029 57.434 56.400 0.008 0.000 0.828 294 E CB -0.055 29.626 29.700 -0.031 0.000 0.763 294 E HN 0.439 nan 8.360 nan 0.000 0.478 295 A N 0.120 122.878 122.820 -0.103 0.000 1.897 295 A HA -0.122 4.197 4.320 -0.001 0.000 0.215 295 A C 2.035 179.604 177.584 -0.025 0.000 1.181 295 A CA 0.866 52.856 52.037 -0.078 0.000 0.620 295 A CB -0.825 18.162 19.000 -0.021 0.000 0.821 295 A HN 0.276 nan 8.150 nan 0.000 0.443 296 Y N -0.512 119.865 120.300 0.129 0.000 2.181 296 Y HA -0.225 4.325 4.550 -0.001 0.000 0.288 296 Y C 2.702 178.444 175.900 -0.263 0.000 1.146 296 Y CA 1.442 59.602 58.100 0.100 0.000 1.164 296 Y CB -0.185 38.470 38.460 0.325 0.000 0.982 296 Y HN 0.284 nan 8.280 nan 0.000 0.515 297 R N 1.109 121.496 120.500 -0.189 0.000 2.103 297 R HA -0.226 4.114 4.340 -0.001 0.000 0.234 297 R C 2.276 178.436 176.300 -0.233 0.000 1.132 297 R CA 2.086 57.983 56.100 -0.337 0.000 0.925 297 R CB -0.273 29.989 30.300 -0.063 0.000 0.842 297 R HN 0.263 nan 8.270 nan 0.000 0.430 298 R N -0.139 120.289 120.500 -0.120 0.000 2.103 298 R HA -0.143 4.196 4.340 -0.001 0.000 0.242 298 R C 2.548 178.770 176.300 -0.130 0.000 1.142 298 R CA 2.081 58.122 56.100 -0.099 0.000 0.960 298 R CB -0.308 29.959 30.300 -0.055 0.000 0.858 298 R HN 0.323 nan 8.270 nan 0.000 0.439 299 R N -0.040 120.383 120.500 -0.128 0.000 2.092 299 R HA -0.067 4.272 4.340 -0.001 0.000 0.231 299 R C 2.395 178.481 176.300 -0.356 0.000 1.119 299 R CA 1.073 57.092 56.100 -0.135 0.000 0.970 299 R CB -0.238 30.077 30.300 0.026 0.000 0.864 299 R HN 0.202 nan 8.270 nan 0.000 0.440 300 R N 1.203 121.299 120.500 -0.672 0.000 2.075 300 R HA -0.155 4.185 4.340 -0.001 0.000 0.230 300 R C 1.339 177.368 176.300 -0.453 0.000 1.140 300 R CA 2.113 57.609 56.100 -1.006 0.000 0.928 300 R CB -0.235 29.450 30.300 -1.025 0.000 0.834 300 R HN 0.136 nan 8.270 nan 0.000 0.429 301 D N 1.354 121.574 120.400 -0.299 0.000 2.158 301 D HA -0.204 4.435 4.640 -0.001 0.000 0.197 301 D C 1.906 178.135 176.300 -0.117 0.000 0.995 301 D CA 0.749 54.654 54.000 -0.159 0.000 0.846 301 D CB -0.313 40.419 40.800 -0.113 0.000 0.941 301 D HN 0.224 nan 8.370 nan 0.000 0.456 302 L N 1.022 122.170 121.223 -0.126 0.000 2.012 302 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 302 L C 2.169 179.005 176.870 -0.057 0.000 1.073 302 L CA 1.356 56.150 54.840 -0.077 0.000 0.748 302 L CB -1.027 40.987 42.059 -0.075 0.000 0.891 302 L HN 0.086 nan 8.230 nan 0.000 0.431 303 L N -0.801 120.371 121.223 -0.085 0.000 2.005 303 L HA -0.248 4.091 4.340 -0.001 0.000 0.207 303 L C 2.747 179.614 176.870 -0.004 0.000 1.072 303 L CA 1.201 56.026 54.840 -0.024 0.000 0.744 303 L CB -0.259 41.784 42.059 -0.027 0.000 0.895 303 L HN 0.281 nan 8.230 nan 0.000 0.433 304 L N -0.436 120.759 121.223 -0.046 0.000 2.081 304 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 304 L C 2.495 179.365 176.870 -0.001 0.000 1.080 304 L CA 1.328 56.158 54.840 -0.017 0.000 0.754 304 L CB -0.388 41.650 42.059 -0.036 0.000 0.893 304 L HN 0.305 nan 8.230 nan 0.000 0.433 305 E N 0.180 120.374 120.200 -0.010 0.000 2.072 305 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 305 E C 2.122 178.732 176.600 0.017 0.000 0.985 305 E CA 1.310 57.710 56.400 0.000 0.000 0.801 305 E CB -0.317 29.378 29.700 -0.009 0.000 0.750 305 E HN 0.356 nan 8.360 nan 0.000 0.452 306 G N 0.632 109.448 108.800 0.027 0.000 2.440 306 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 306 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 306 G C 1.537 176.480 174.900 0.073 0.000 1.154 306 G CA 0.988 46.119 45.100 0.052 0.000 0.767 306 G HN 0.255 nan 8.290 nan 0.000 0.552 307 L N 0.338 121.605 121.223 0.074 0.000 2.017 307 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 307 L C 3.207 180.099 176.870 0.037 0.000 1.073 307 L CA 1.661 56.538 54.840 0.062 0.000 0.745 307 L CB -1.100 40.988 42.059 0.048 0.000 0.894 307 L HN 0.166 nan 8.230 nan 0.000 0.432 308 T N 0.221 114.792 114.554 0.029 0.000 2.720 308 T HA -0.206 4.143 4.350 -0.001 0.000 0.268 308 T C 2.021 176.734 174.700 0.022 0.000 1.037 308 T CA 1.424 63.537 62.100 0.021 0.000 1.144 308 T CB -0.325 68.553 68.868 0.017 0.000 0.864 308 T HN 0.450 nan 8.240 nan 0.000 0.444 309 A N 0.801 123.637 122.820 0.026 0.000 1.978 309 A HA 0.004 4.323 4.320 -0.001 0.000 0.220 309 A C 2.028 179.630 177.584 0.031 0.000 1.170 309 A CA 1.194 53.246 52.037 0.026 0.000 0.636 309 A CB -0.536 18.480 19.000 0.027 0.000 0.810 309 A HN 0.372 nan 8.150 nan 0.000 0.448 310 L N -1.614 119.634 121.223 0.041 0.000 2.567 310 L HA 0.279 4.618 4.340 -0.001 0.000 0.225 310 L C 1.669 178.555 176.870 0.027 0.000 1.119 310 L CA 1.129 55.996 54.840 0.044 0.000 0.871 310 L CB -0.272 41.831 42.059 0.075 0.000 1.036 310 L HN 0.651 nan 8.230 nan 0.000 0.459 311 G N -0.410 108.402 108.800 0.019 0.000 2.132 311 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.234 311 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.234 311 G C 0.230 175.132 174.900 0.002 0.000 0.989 311 G CA 0.094 45.200 45.100 0.011 0.000 0.676 311 G HN 0.233 nan 8.290 nan 0.000 0.522 312 L N 0.629 121.850 121.223 -0.003 0.000 2.264 312 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 312 L C 0.787 177.656 176.870 -0.001 0.000 1.044 312 L CA -0.737 54.089 54.840 -0.023 0.000 0.807 312 L CB 1.454 43.468 42.059 -0.074 0.000 1.192 312 L HN 0.167 nan 8.230 nan 0.000 0.425 313 K N 3.015 123.423 120.400 0.013 0.000 2.185 313 K HA 0.726 5.045 4.320 -0.001 0.000 0.271 313 K C -0.778 175.857 176.600 0.059 0.000 1.013 313 K CA -0.304 56.004 56.287 0.036 0.000 0.943 313 K CB 1.207 33.732 32.500 0.043 0.000 0.998 313 K HN 0.731 nan 8.250 nan 0.000 0.468 314 A N 3.000 125.858 122.820 0.063 0.000 2.512 314 A HA 0.259 4.579 4.320 -0.001 0.000 0.294 314 A C -1.334 176.299 177.584 0.081 0.000 1.054 314 A CA -0.791 51.295 52.037 0.081 0.000 0.756 314 A CB 1.255 20.297 19.000 0.070 0.000 1.293 314 A HN 0.423 nan 8.150 nan 0.000 0.395 315 V N 3.938 123.918 119.914 0.110 0.000 2.390 315 V HA 0.106 4.225 4.120 -0.001 0.000 0.260 315 V C 1.300 177.467 176.094 0.122 0.000 1.043 315 V CA 0.047 62.410 62.300 0.104 0.000 1.047 315 V CB 0.032 31.923 31.823 0.114 0.000 1.066 315 V HN 0.907 nan 8.190 nan 0.000 0.481 316 R N 7.418 127.970 120.500 0.088 0.000 2.584 316 R HA -0.052 4.287 4.340 -0.001 0.000 0.315 316 R C -2.218 174.154 176.300 0.119 0.000 0.863 316 R CA -0.686 55.466 56.100 0.087 0.000 1.139 316 R CB 0.195 30.532 30.300 0.061 0.000 0.880 316 R HN 0.452 nan 8.270 nan 0.000 0.413 317 P HA 0.113 nan 4.420 nan 0.000 0.275 317 P C -0.734 176.700 177.300 0.224 0.000 1.227 317 P CA -0.263 62.947 63.100 0.183 0.000 0.781 317 P CB 1.646 33.493 31.700 0.244 0.000 0.906 318 S N 0.036 115.862 115.700 0.209 0.000 2.603 318 S HA 0.428 4.897 4.470 -0.001 0.000 0.232 318 S C 0.653 175.349 174.600 0.159 0.000 1.016 318 S CA -0.011 58.325 58.200 0.226 0.000 0.976 318 S CB 0.590 63.873 63.200 0.139 0.000 0.921 318 S HN 0.736 nan 8.310 nan 0.000 0.516 319 G N 0.060 108.933 108.800 0.121 0.000 2.721 319 G HA2 0.716 4.675 3.960 -0.001 0.000 0.296 319 G HA3 0.716 4.675 3.960 -0.001 0.000 0.296 319 G C -0.227 174.637 174.900 -0.060 0.000 1.383 319 G CA 0.051 45.102 45.100 -0.081 0.000 0.788 319 G HN 0.655 nan 8.290 nan 0.000 0.500 320 A N -1.110 121.566 122.820 -0.240 0.000 5.813 320 A HA 0.186 4.505 4.320 -0.001 0.000 0.291 320 A C 0.364 177.649 177.584 -0.499 0.000 1.970 320 A CA 2.368 54.049 52.037 -0.594 0.000 0.717 320 A CB -1.494 16.894 19.000 -1.020 0.000 1.222 320 A HN 2.477 nan 8.150 nan 0.000 0.377 321 F N -3.611 115.748 119.950 -0.986 0.000 2.481 321 F HA 0.701 5.227 4.527 -0.002 0.000 0.386 321 F C -0.635 174.199 175.800 -1.611 0.000 1.454 321 F CA -0.858 56.263 58.000 -1.466 0.000 1.092 321 F CB -0.693 37.462 39.000 -1.408 0.000 1.346 321 F HN 0.558 nan 8.300 nan 0.000 0.511 322 Y N -0.426 119.538 120.300 -0.559 0.000 2.570 322 Y HA 0.837 5.387 4.550 -0.001 0.000 0.345 322 Y C -0.441 175.417 175.900 -0.071 0.000 1.014 322 Y CA -1.884 56.037 58.100 -0.298 0.000 1.063 322 Y CB 2.561 40.786 38.460 -0.392 0.000 1.272 322 Y HN -0.085 nan 8.280 nan 0.000 0.477 323 V N 2.669 122.676 119.914 0.156 0.000 2.808 323 V HA 0.369 4.488 4.120 -0.001 0.000 0.308 323 V C -0.903 175.201 176.094 0.017 0.000 1.099 323 V CA -0.957 61.416 62.300 0.123 0.000 0.920 323 V CB 2.243 34.178 31.823 0.188 0.000 1.014 323 V HN 0.590 nan 8.190 nan 0.000 0.425 324 L N 4.626 125.833 121.223 -0.026 0.000 2.276 324 L HA 0.579 4.918 4.340 -0.001 0.000 0.286 324 L C -0.230 176.660 176.870 0.033 0.000 1.024 324 L CA -0.094 54.698 54.840 -0.080 0.000 0.826 324 L CB 1.316 43.215 42.059 -0.267 0.000 1.211 324 L HN 0.681 nan 8.230 nan 0.000 0.422 325 M N 3.490 123.131 119.600 0.069 0.000 2.238 325 M HA 0.252 4.731 4.480 -0.001 0.000 0.350 325 M C -0.555 175.846 176.300 0.169 0.000 1.138 325 M CA -0.587 54.764 55.300 0.085 0.000 1.040 325 M CB 1.433 34.024 32.600 -0.014 0.000 1.639 325 M HN 0.357 nan 8.290 nan 0.000 0.451 326 D N 3.126 123.648 120.400 0.202 0.000 2.382 326 D HA 0.038 4.677 4.640 -0.001 0.000 0.259 326 D C 0.603 176.904 176.300 0.002 0.000 1.224 326 D CA 0.300 54.378 54.000 0.131 0.000 0.894 326 D CB 1.005 41.869 40.800 0.107 0.000 1.127 326 D HN 0.692 nan 8.370 nan 0.000 0.487 327 T N -0.031 114.502 114.554 -0.036 0.000 3.244 327 T HA 0.100 4.449 4.350 -0.001 0.000 0.254 327 T C 1.506 176.179 174.700 -0.046 0.000 1.024 327 T CA -0.355 61.716 62.100 -0.048 0.000 0.920 327 T CB -0.025 68.824 68.868 -0.032 0.000 1.042 327 T HN 0.120 nan 8.240 nan 0.000 0.572 328 S N 2.903 118.573 115.700 -0.049 0.000 2.368 328 S HA -0.011 4.458 4.470 -0.001 0.000 0.225 328 S C -0.493 174.091 174.600 -0.028 0.000 1.030 328 S CA 1.094 59.270 58.200 -0.039 0.000 0.999 328 S CB -1.111 62.066 63.200 -0.038 0.000 0.844 328 S HN 0.529 nan 8.310 nan 0.000 0.459 329 P HA 0.106 nan 4.420 nan 0.000 0.222 329 P C 0.902 178.191 177.300 -0.018 0.000 1.153 329 P CA 0.623 63.711 63.100 -0.020 0.000 0.798 329 P CB -0.023 31.663 31.700 -0.022 0.000 0.796 330 I N -1.410 119.144 120.570 -0.027 0.000 2.277 330 I HA 0.049 4.218 4.170 -0.001 0.000 0.243 330 I C 1.218 177.333 176.117 -0.004 0.000 1.094 330 I CA 0.827 62.117 61.300 -0.016 0.000 1.393 330 I CB -0.539 37.442 38.000 -0.031 0.000 1.078 330 I HN -0.113 nan 8.210 nan 0.000 0.417 331 A N -1.229 121.586 122.820 -0.008 0.000 2.564 331 A HA 0.566 4.885 4.320 -0.001 0.000 0.291 331 A C -2.217 175.363 177.584 -0.007 0.000 1.102 331 A CA -0.704 51.332 52.037 -0.002 0.000 0.660 331 A CB -0.164 18.840 19.000 0.008 0.000 1.283 331 A HN -0.114 nan 8.150 nan 0.000 0.430 332 P HA 0.003 nan 4.420 nan 0.000 0.222 332 P C -0.284 177.009 177.300 -0.013 0.000 1.147 332 P CA 2.152 65.245 63.100 -0.012 0.000 0.790 332 P CB -0.058 31.636 31.700 -0.010 0.000 0.780 333 D N -4.775 115.625 120.400 -0.001 0.000 2.665 333 D HA 0.135 4.774 4.640 -0.001 0.000 0.287 333 D C 0.383 176.703 176.300 0.033 0.000 1.266 333 D CA -0.782 53.225 54.000 0.012 0.000 0.830 333 D CB 0.466 41.274 40.800 0.013 0.000 1.356 333 D HN -0.349 nan 8.370 nan 0.000 0.437 334 E N -0.096 120.144 120.200 0.068 0.000 2.070 334 E HA -0.157 4.192 4.350 -0.001 0.000 0.197 334 E C 1.925 178.569 176.600 0.074 0.000 1.004 334 E CA 1.603 58.052 56.400 0.081 0.000 0.805 334 E CB -0.554 29.224 29.700 0.129 0.000 0.744 334 E HN 0.351 nan 8.360 nan 0.000 0.451 335 V N 0.999 120.960 119.914 0.079 0.000 2.307 335 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 335 V C 2.230 178.353 176.094 0.049 0.000 1.045 335 V CA 2.063 64.403 62.300 0.066 0.000 1.024 335 V CB -0.517 31.346 31.823 0.065 0.000 0.651 335 V HN 0.189 nan 8.190 nan 0.000 0.449 336 R N 0.241 120.764 120.500 0.039 0.000 2.120 336 R HA -0.071 4.268 4.340 -0.001 0.000 0.234 336 R C 2.389 178.707 176.300 0.031 0.000 1.123 336 R CA 1.317 57.435 56.100 0.030 0.000 0.975 336 R CB -0.533 29.779 30.300 0.020 0.000 0.866 336 R HN 0.548 nan 8.270 nan 0.000 0.446 337 A N 1.451 124.290 122.820 0.030 0.000 1.873 337 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 337 A C 2.404 180.013 177.584 0.042 0.000 1.186 337 A CA 1.490 53.543 52.037 0.026 0.000 0.616 337 A CB -0.606 18.401 19.000 0.013 0.000 0.823 337 A HN 0.356 nan 8.150 nan 0.000 0.442 338 A N -0.064 122.788 122.820 0.052 0.000 1.933 338 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 338 A C 1.891 179.516 177.584 0.068 0.000 1.175 338 A CA 1.714 53.792 52.037 0.068 0.000 0.628 338 A CB -0.532 18.512 19.000 0.073 0.000 0.814 338 A HN 0.651 nan 8.150 nan 0.000 0.444 339 E N -1.073 119.160 120.200 0.055 0.000 2.152 339 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 339 E C 2.200 178.830 176.600 0.049 0.000 0.983 339 E CA 1.058 57.487 56.400 0.049 0.000 0.818 339 E CB -0.088 29.636 29.700 0.040 0.000 0.758 339 E HN 0.537 nan 8.360 nan 0.000 0.467 340 R N 1.239 121.768 120.500 0.049 0.000 2.092 340 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 340 R C 1.944 178.286 176.300 0.069 0.000 1.119 340 R CA 1.055 57.185 56.100 0.050 0.000 0.970 340 R CB -0.287 30.038 30.300 0.041 0.000 0.864 340 R HN 0.139 nan 8.270 nan 0.000 0.440 341 L N -0.175 121.102 121.223 0.089 0.000 2.109 341 L HA -0.060 4.279 4.340 -0.001 0.000 0.207 341 L C 2.322 179.258 176.870 0.109 0.000 1.086 341 L CA 0.819 55.741 54.840 0.136 0.000 0.760 341 L CB -0.443 41.730 42.059 0.189 0.000 0.910 341 L HN 0.220 nan 8.230 nan 0.000 0.437 342 L N -0.048 121.226 121.223 0.084 0.000 2.079 342 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 342 L C 2.428 179.328 176.870 0.050 0.000 1.081 342 L CA 1.431 56.309 54.840 0.064 0.000 0.752 342 L CB -0.224 41.868 42.059 0.055 0.000 0.896 342 L HN 0.348 nan 8.230 nan 0.000 0.433 343 E N -0.567 119.662 120.200 0.049 0.000 2.274 343 E HA -0.127 4.222 4.350 -0.001 0.000 0.194 343 E C 1.819 178.442 176.600 0.039 0.000 0.996 343 E CA 0.808 57.231 56.400 0.039 0.000 0.840 343 E CB 0.004 29.726 29.700 0.037 0.000 0.772 343 E HN 0.473 nan 8.360 nan 0.000 0.491 344 A N 0.247 123.098 122.820 0.051 0.000 2.275 344 A HA 0.336 4.655 4.320 -0.001 0.000 0.212 344 A C 1.468 179.068 177.584 0.027 0.000 1.201 344 A CA 0.596 52.661 52.037 0.047 0.000 0.843 344 A CB 0.034 19.079 19.000 0.076 0.000 0.873 344 A HN 0.261 nan 8.150 nan 0.000 0.492 345 G N -1.179 107.637 108.800 0.028 0.000 2.164 345 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.212 345 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.212 345 G C -0.188 174.710 174.900 -0.002 0.000 1.031 345 G CA 0.052 45.158 45.100 0.009 0.000 0.730 345 G HN 0.894 nan 8.290 nan 0.000 0.501 346 V N -0.447 119.482 119.914 0.026 0.000 2.823 346 V HA 0.916 5.036 4.120 -0.001 0.000 0.312 346 V C 0.297 176.434 176.094 0.071 0.000 1.072 346 V CA -0.372 61.943 62.300 0.026 0.000 0.937 346 V CB 2.107 33.969 31.823 0.065 0.000 1.013 346 V HN 1.425 nan 8.190 nan 0.000 0.430 347 A N 3.523 126.385 122.820 0.071 0.000 2.340 347 A HA 0.854 5.173 4.320 -0.001 0.000 0.297 347 A C -0.644 177.006 177.584 0.111 0.000 1.195 347 A CA -0.503 51.585 52.037 0.085 0.000 0.769 347 A CB 1.273 20.311 19.000 0.064 0.000 1.163 347 A HN 1.305 nan 8.150 nan 0.000 0.472 348 V N 0.434 120.425 119.914 0.129 0.000 3.019 348 V HA 0.871 4.990 4.120 -0.001 0.000 0.317 348 V C -0.267 175.897 176.094 0.117 0.000 1.094 348 V CA -0.894 61.488 62.300 0.137 0.000 1.000 348 V CB 1.621 33.538 31.823 0.156 0.000 1.060 348 V HN 0.536 nan 8.190 nan 0.000 0.443 349 V N 2.680 122.664 119.914 0.116 0.000 2.394 349 V HA 0.438 4.557 4.120 -0.001 0.000 0.282 349 V C -2.357 173.818 176.094 0.135 0.000 1.031 349 V CA -1.777 60.605 62.300 0.137 0.000 0.881 349 V CB 1.214 33.148 31.823 0.185 0.000 0.982 349 V HN 0.871 nan 8.190 nan 0.000 0.451 350 P HA 0.174 nan 4.420 nan 0.000 0.271 350 P C 0.954 178.369 177.300 0.192 0.000 1.216 350 P CA -0.001 63.177 63.100 0.131 0.000 0.771 350 P CB 0.863 32.628 31.700 0.107 0.000 0.864 351 G N 1.987 110.875 108.800 0.147 0.000 2.776 351 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.209 351 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.209 351 G C 1.074 175.996 174.900 0.037 0.000 1.145 351 G CA 0.348 45.545 45.100 0.162 0.000 0.791 351 G HN 0.384 nan 8.290 nan 0.000 0.530 352 T N 1.438 116.006 114.554 0.023 0.000 2.570 352 T HA -0.183 4.166 4.350 -0.001 0.000 0.266 352 T C 1.862 176.434 174.700 -0.213 0.000 1.071 352 T CA 1.637 63.698 62.100 -0.065 0.000 1.172 352 T CB -0.261 68.678 68.868 0.119 0.000 0.864 352 T HN 0.233 nan 8.240 nan 0.000 0.421 353 D N 0.499 120.804 120.400 -0.159 0.000 2.263 353 D HA -0.011 4.629 4.640 -0.001 0.000 0.208 353 D C 1.482 177.562 176.300 -0.368 0.000 0.971 353 D CA 0.717 54.556 54.000 -0.270 0.000 0.867 353 D CB -0.384 40.193 40.800 -0.373 0.000 0.929 353 D HN 0.441 nan 8.370 nan 0.000 0.492 354 F N 0.306 120.105 119.950 -0.251 0.000 2.811 354 F HA 0.277 4.803 4.527 -0.001 0.000 0.301 354 F C 1.441 176.835 175.800 -0.677 0.000 1.151 354 F CA 0.251 58.051 58.000 -0.333 0.000 1.412 354 F CB -0.093 38.745 39.000 -0.271 0.000 1.113 354 F HN -0.147 nan 8.300 nan 0.000 0.579 355 A N 0.722 123.176 122.820 -0.610 0.000 2.791 355 A HA -0.045 4.274 4.320 -0.001 0.000 0.292 355 A C 0.633 177.844 177.584 -0.621 0.000 1.487 355 A CA 0.612 52.132 52.037 -0.863 0.000 0.760 355 A CB -1.957 16.560 19.000 -0.805 0.000 1.031 355 A HN 0.678 nan 8.150 nan 0.000 0.503 356 A N 0.001 122.526 122.820 -0.491 0.000 2.938 356 A HA 0.665 4.985 4.320 -0.001 0.000 0.344 356 A C -0.164 177.393 177.584 -0.045 0.000 1.142 356 A CA -0.441 51.510 52.037 -0.142 0.000 0.841 356 A CB -0.052 18.869 19.000 -0.132 0.000 1.083 356 A HN 0.761 nan 8.150 nan 0.000 0.479 357 F N 0.495 120.515 119.950 0.116 0.000 2.418 357 F HA 0.436 4.962 4.527 -0.001 0.000 0.341 357 F C 1.676 177.440 175.800 -0.059 0.000 1.120 357 F CA 1.265 59.290 58.000 0.042 0.000 1.232 357 F CB 1.151 40.162 39.000 0.018 0.000 1.175 357 F HN 0.718 nan 8.300 nan 0.000 0.569 358 G N 0.767 109.637 108.800 0.117 0.000 2.212 358 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.266 358 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.266 358 G C -0.038 174.703 174.900 -0.265 0.000 0.978 358 G CA -0.189 44.836 45.100 -0.125 0.000 0.632 358 G HN 0.694 nan 8.290 nan 0.000 0.537 359 H N -1.197 117.921 119.070 0.079 0.000 2.651 359 H HA 0.762 5.318 4.556 -0.001 0.000 0.353 359 H C -0.567 174.766 175.328 0.007 0.000 1.178 359 H CA -0.306 55.762 56.048 0.033 0.000 1.224 359 H CB 2.159 31.934 29.762 0.021 0.000 1.702 359 H HN 0.186 nan 8.280 nan 0.000 0.550 360 V N 1.220 121.210 119.914 0.127 0.000 2.876 360 V HA 0.322 4.442 4.120 -0.001 0.000 0.312 360 V C -0.449 175.642 176.094 -0.004 0.000 1.085 360 V CA -0.795 61.537 62.300 0.054 0.000 0.945 360 V CB 2.844 34.692 31.823 0.042 0.000 1.017 360 V HN 0.664 nan 8.190 nan 0.000 0.428 361 R N 4.663 125.134 120.500 -0.049 0.000 2.294 361 R HA 0.675 5.014 4.340 -0.001 0.000 0.319 361 R C -1.505 174.806 176.300 0.019 0.000 0.984 361 R CA -0.490 55.541 56.100 -0.115 0.000 0.861 361 R CB 1.028 31.110 30.300 -0.362 0.000 1.104 361 R HN 0.675 nan 8.270 nan 0.000 0.451 362 L N 1.934 123.202 121.223 0.076 0.000 2.334 362 L HA 0.453 4.792 4.340 -0.001 0.000 0.273 362 L C -0.226 176.772 176.870 0.214 0.000 1.013 362 L CA -0.785 54.154 54.840 0.165 0.000 0.816 362 L CB 2.108 44.288 42.059 0.201 0.000 1.278 362 L HN 0.565 nan 8.230 nan 0.000 0.431 363 S N 0.603 116.434 115.700 0.217 0.000 2.605 363 S HA 0.387 4.856 4.470 -0.001 0.000 0.308 363 S C -0.290 174.374 174.600 0.107 0.000 1.113 363 S CA -0.606 57.708 58.200 0.189 0.000 1.049 363 S CB 0.641 64.011 63.200 0.283 0.000 1.001 363 S HN 0.481 nan 8.310 nan 0.000 0.480 364 Y N 2.705 123.043 120.300 0.063 0.000 2.645 364 Y HA 0.667 5.216 4.550 -0.002 0.000 0.307 364 Y C 0.486 176.319 175.900 -0.110 0.000 1.151 364 Y CA -0.717 57.378 58.100 -0.008 0.000 1.291 364 Y CB -0.504 37.964 38.460 0.013 0.000 1.135 364 Y HN 0.610 nan 8.280 nan 0.000 0.523 365 A N 1.085 123.722 122.820 -0.305 0.000 3.095 365 A HA 0.618 4.937 4.320 -0.001 0.000 0.301 365 A C 0.070 177.502 177.584 -0.253 0.000 1.432 365 A CA -0.024 51.732 52.037 -0.469 0.000 1.140 365 A CB -0.246 17.946 19.000 -1.347 0.000 1.174 365 A HN 0.413 nan 8.150 nan 0.000 0.546 366 T N -0.306 114.168 114.554 -0.134 0.000 2.827 366 T HA 0.434 4.784 4.350 -0.001 0.000 0.328 366 T C 0.026 174.676 174.700 -0.084 0.000 1.598 366 T CA 0.101 62.136 62.100 -0.107 0.000 1.043 366 T CB 0.821 69.657 68.868 -0.054 0.000 1.447 366 T HN 1.195 nan 8.240 nan 0.000 0.491 367 S N 1.895 117.541 115.700 -0.090 0.000 2.560 367 S HA 0.102 4.572 4.470 -0.001 0.000 0.276 367 S C 1.092 175.667 174.600 -0.043 0.000 1.350 367 S CA 0.144 58.301 58.200 -0.072 0.000 1.024 367 S CB 0.244 63.407 63.200 -0.062 0.000 0.864 367 S HN 0.802 nan 8.310 nan 0.000 0.536 368 E N 1.095 121.273 120.200 -0.037 0.000 2.208 368 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 368 E C 1.899 178.482 176.600 -0.030 0.000 0.988 368 E CA 1.086 57.469 56.400 -0.029 0.000 0.828 368 E CB -0.069 29.614 29.700 -0.028 0.000 0.763 368 E HN 0.813 nan 8.360 nan 0.000 0.478 369 E N 0.935 121.116 120.200 -0.032 0.000 2.204 369 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 369 E C 1.321 177.898 176.600 -0.038 0.000 0.989 369 E CA 0.641 57.022 56.400 -0.032 0.000 0.824 369 E CB -0.178 29.505 29.700 -0.028 0.000 0.756 369 E HN 0.246 nan 8.360 nan 0.000 0.477 370 N N 0.915 119.591 118.700 -0.040 0.000 2.368 370 N HA 0.054 4.793 4.740 -0.001 0.000 0.176 370 N C 2.150 177.627 175.510 -0.056 0.000 1.021 370 N CA 0.349 53.371 53.050 -0.047 0.000 0.888 370 N CB -0.035 38.428 38.487 -0.040 0.000 0.995 370 N HN 0.185 nan 8.380 nan 0.000 0.437 371 L N 0.915 122.115 121.223 -0.038 0.000 2.046 371 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 371 L C 2.342 179.180 176.870 -0.053 0.000 1.077 371 L CA 1.147 55.968 54.840 -0.031 0.000 0.747 371 L CB -0.279 41.775 42.059 -0.009 0.000 0.896 371 L HN 0.085 nan 8.230 nan 0.000 0.432 372 R N -0.044 120.427 120.500 -0.048 0.000 2.115 372 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 372 R C 2.271 178.528 176.300 -0.072 0.000 1.111 372 R CA 0.885 56.956 56.100 -0.048 0.000 0.976 372 R CB -0.169 30.110 30.300 -0.034 0.000 0.870 372 R HN 0.275 nan 8.270 nan 0.000 0.445 373 K N 0.497 120.847 120.400 -0.084 0.000 2.228 373 K HA 0.001 4.320 4.320 -0.001 0.000 0.202 373 K C 1.856 178.351 176.600 -0.174 0.000 1.051 373 K CA 0.908 57.135 56.287 -0.100 0.000 0.960 373 K CB 0.135 32.589 32.500 -0.077 0.000 0.743 373 K HN 0.127 nan 8.250 nan 0.000 0.458 374 A N 1.090 123.767 122.820 -0.238 0.000 1.898 374 A HA -0.016 4.303 4.320 -0.001 0.000 0.214 374 A C 1.988 179.169 177.584 -0.672 0.000 1.183 374 A CA 0.634 52.383 52.037 -0.479 0.000 0.622 374 A CB -0.407 18.331 19.000 -0.437 0.000 0.824 374 A HN 0.229 nan 8.150 nan 0.000 0.444 375 L N 0.085 121.108 121.223 -0.332 0.000 2.079 375 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 375 L C 2.679 179.508 176.870 -0.070 0.000 1.081 375 L CA 1.950 56.713 54.840 -0.129 0.000 0.752 375 L CB -0.631 41.422 42.059 -0.010 0.000 0.896 375 L HN 0.749 nan 8.230 nan 0.000 0.433 376 E N 0.543 120.685 120.200 -0.096 0.000 2.107 376 E HA -0.192 4.157 4.350 -0.001 0.000 0.191 376 E C 2.226 178.803 176.600 -0.038 0.000 0.982 376 E CA 0.638 57.012 56.400 -0.043 0.000 0.809 376 E CB -0.087 29.588 29.700 -0.042 0.000 0.756 376 E HN 0.421 nan 8.360 nan 0.000 0.459 377 R N -0.229 120.204 120.500 -0.112 0.000 2.115 377 R HA -0.004 4.335 4.340 -0.001 0.000 0.226 377 R C 2.259 178.587 176.300 0.046 0.000 1.100 377 R CA 1.340 57.397 56.100 -0.071 0.000 0.980 377 R CB -0.353 29.866 30.300 -0.135 0.000 0.875 377 R HN 0.266 nan 8.270 nan 0.000 0.445 378 F N 1.189 121.150 119.950 0.019 0.000 2.026 378 F HA -0.252 4.274 4.527 -0.001 0.000 0.296 378 F C 2.843 178.654 175.800 0.018 0.000 1.133 378 F CA 0.580 58.593 58.000 0.021 0.000 1.188 378 F CB -0.474 38.541 39.000 0.024 0.000 0.968 378 F HN 0.090 nan 8.300 nan 0.000 0.476 379 A N 0.528 123.481 122.820 0.223 0.000 1.954 379 A HA -0.337 3.982 4.320 -0.001 0.000 0.222 379 A C 2.036 179.673 177.584 0.088 0.000 1.199 379 A CA 2.450 54.559 52.037 0.120 0.000 0.657 379 A CB -1.025 18.023 19.000 0.079 0.000 0.823 379 A HN 0.391 nan 8.150 nan 0.000 0.463 380 R N -0.915 119.632 120.500 0.079 0.000 2.120 380 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 380 R C 1.721 178.059 176.300 0.063 0.000 1.123 380 R CA 1.502 57.636 56.100 0.057 0.000 0.975 380 R CB -0.381 29.944 30.300 0.042 0.000 0.866 380 R HN 0.639 nan 8.270 nan 0.000 0.446 381 V N -1.715 118.254 119.914 0.091 0.000 3.577 381 V HA 0.270 4.390 4.120 -0.001 0.000 0.294 381 V C 0.515 176.646 176.094 0.062 0.000 1.317 381 V CA 0.222 62.569 62.300 0.079 0.000 1.169 381 V CB -0.567 31.318 31.823 0.103 0.000 1.011 381 V HN 0.011 nan 8.190 nan 0.000 0.426 382 L N 0.000 121.260 121.223 0.061 0.000 2.949 382 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 382 L CA 0.000 54.866 54.840 0.044 0.000 0.813 382 L CB 0.000 42.089 42.059 0.050 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502