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 3mde_1_B DATA FIRST_RESID 11 DATA SEQUENCE GFSFELTEQQ KEFQATARKF AREEIIPVAA EYDRTGEYPV PLLKRAWELG DATA SEQUENCE LMNTHIPESF GGLGLGIIDS CLITEELAYG CTGVQTAIEA NTLGQVPLII DATA SEQUENCE GGNYQQQKKY LGRMTEEPLM CAYCVTEPGA GSDVAGIKTK AEKKGDEYII DATA SEQUENCE NGQKMWITNG GKANWYFLLA RSDPDPKAPA SKAFTGFIVE ADTPGVQIGR DATA SEQUENCE KEINMGQRCS DTRGIVFEDV RVPKENVLTG EGAGFKIAMG TFDKTRPPVA DATA SEQUENCE AGAVGLAQRA LDEATKYALE RKTFGKLLAE HQGISFLLAD MAMKVELARL DATA SEQUENCE SYQRAAWEID SGRRNTYYAS IAKAYAADIA NQLATDAVQV FGGNGFNTEY DATA SEQUENCE PVEKLMRDAK IYQIYEGTAQ IQRIIIAREH IGRYK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 11 G C 0.000 174.730 174.900 -0.283 0.000 0.946 11 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 12 F N 0.902 120.760 119.950 -0.154 0.000 2.506 12 F HA 0.596 5.131 4.527 0.014 0.000 0.351 12 F C 1.159 176.803 175.800 -0.260 0.000 1.136 12 F CA 0.857 58.696 58.000 -0.268 0.000 1.298 12 F CB 1.789 40.708 39.000 -0.134 0.000 1.145 12 F HN 0.445 nan 8.300 nan 0.000 0.593 13 S N 2.616 118.138 115.700 -0.297 0.000 2.584 13 S HA 0.454 4.933 4.470 0.015 0.000 0.280 13 S C -0.865 173.439 174.600 -0.494 0.000 1.162 13 S CA -0.631 57.431 58.200 -0.230 0.000 0.951 13 S CB 0.014 63.125 63.200 -0.147 0.000 1.108 13 S HN 0.420 nan 8.310 nan 0.000 0.464 14 F N 1.620 121.559 119.950 -0.019 0.000 2.735 14 F HA 0.455 4.991 4.527 0.014 0.000 0.304 14 F C 0.567 176.356 175.800 -0.018 0.000 1.119 14 F CA -0.461 57.519 58.000 -0.034 0.000 1.280 14 F CB 0.853 39.825 39.000 -0.047 0.000 0.994 14 F HN 0.468 nan 8.300 nan 0.000 0.520 15 E N 1.475 121.728 120.200 0.087 0.000 2.134 15 E HA 0.451 4.810 4.350 0.015 0.000 0.278 15 E C -0.658 175.969 176.600 0.045 0.000 0.959 15 E CA -0.426 56.013 56.400 0.064 0.000 0.783 15 E CB 0.819 30.546 29.700 0.045 0.000 1.095 15 E HN 0.101 nan 8.360 nan 0.000 0.399 16 L N 3.138 124.395 121.223 0.056 0.000 2.461 16 L HA 0.208 4.557 4.340 0.015 0.000 0.272 16 L C 0.821 177.715 176.870 0.041 0.000 1.197 16 L CA 0.319 55.194 54.840 0.058 0.000 0.836 16 L CB 0.646 42.744 42.059 0.064 0.000 1.105 16 L HN 0.670 nan 8.230 nan 0.000 0.477 17 T N -1.667 112.913 114.554 0.043 0.000 2.868 17 T HA 0.151 4.510 4.350 0.015 0.000 0.292 17 T C 0.980 175.676 174.700 -0.006 0.000 1.028 17 T CA -0.768 61.345 62.100 0.021 0.000 1.059 17 T CB 0.875 69.760 68.868 0.029 0.000 0.991 17 T HN 0.544 nan 8.240 nan 0.000 0.531 18 E N 0.483 120.667 120.200 -0.027 0.000 2.160 18 E HA -0.196 4.163 4.350 0.015 0.000 0.195 18 E C 2.033 178.565 176.600 -0.114 0.000 0.991 18 E CA 1.319 57.686 56.400 -0.054 0.000 0.810 18 E CB -0.381 29.289 29.700 -0.051 0.000 0.742 18 E HN 0.910 nan 8.360 nan 0.000 0.466 19 Q N 0.568 120.281 119.800 -0.144 0.000 2.079 19 Q HA -0.181 4.168 4.340 0.015 0.000 0.200 19 Q C 2.074 177.821 176.000 -0.421 0.000 0.974 19 Q CA 1.330 56.938 55.803 -0.325 0.000 0.840 19 Q CB 0.066 28.658 28.738 -0.244 0.000 0.898 19 Q HN 0.329 nan 8.270 nan 0.000 0.430 20 Q N 0.045 119.789 119.800 -0.095 0.000 2.119 20 Q HA -0.136 4.213 4.340 0.015 0.000 0.201 20 Q C 1.980 178.013 176.000 0.054 0.000 0.972 20 Q CA 1.308 57.171 55.803 0.100 0.000 0.847 20 Q CB 0.115 28.941 28.738 0.147 0.000 0.903 20 Q HN 0.260 nan 8.270 nan 0.000 0.433 21 K N 0.611 121.005 120.400 -0.009 0.000 2.147 21 K HA -0.171 4.158 4.320 0.015 0.000 0.205 21 K C 1.800 178.386 176.600 -0.023 0.000 1.049 21 K CA 1.236 57.522 56.287 -0.002 0.000 0.936 21 K CB 0.098 32.590 32.500 -0.014 0.000 0.722 21 K HN 0.239 nan 8.250 nan 0.000 0.446 22 E N -0.399 119.737 120.200 -0.108 0.000 2.112 22 E HA -0.097 4.262 4.350 0.015 0.000 0.190 22 E C 1.735 178.303 176.600 -0.054 0.000 0.979 22 E CA 0.740 57.061 56.400 -0.133 0.000 0.814 22 E CB -0.011 29.537 29.700 -0.254 0.000 0.762 22 E HN 0.164 nan 8.360 nan 0.000 0.460 23 F N 1.610 121.570 119.950 0.016 0.000 2.102 23 F HA -0.182 4.354 4.527 0.015 0.000 0.298 23 F C 2.615 178.431 175.800 0.028 0.000 1.105 23 F CA 1.274 59.285 58.000 0.017 0.000 1.239 23 F CB -0.805 38.208 39.000 0.021 0.000 0.991 23 F HN 0.027 nan 8.300 nan 0.000 0.474 24 Q N 0.288 120.222 119.800 0.223 0.000 2.061 24 Q HA -0.209 4.140 4.340 0.015 0.000 0.204 24 Q C 2.337 178.395 176.000 0.097 0.000 0.984 24 Q CA 1.858 57.744 55.803 0.139 0.000 0.846 24 Q CB -0.300 28.502 28.738 0.107 0.000 0.902 24 Q HN 0.354 nan 8.270 nan 0.000 0.421 25 A N -0.101 122.762 122.820 0.073 0.000 1.902 25 A HA -0.168 4.161 4.320 0.015 0.000 0.217 25 A C 2.219 179.847 177.584 0.073 0.000 1.181 25 A CA 1.900 53.967 52.037 0.051 0.000 0.623 25 A CB -0.947 18.069 19.000 0.026 0.000 0.818 25 A HN 0.503 nan 8.150 nan 0.000 0.443 26 T N 0.271 114.881 114.554 0.094 0.000 2.674 26 T HA -0.021 4.338 4.350 0.015 0.000 0.265 26 T C 2.263 177.055 174.700 0.153 0.000 1.039 26 T CA 1.676 63.842 62.100 0.109 0.000 1.150 26 T CB -0.489 68.446 68.868 0.111 0.000 0.864 26 T HN 0.595 nan 8.240 nan 0.000 0.427 27 A N 1.560 124.475 122.820 0.159 0.000 1.933 27 A HA -0.123 4.206 4.320 0.015 0.000 0.218 27 A C 2.284 179.978 177.584 0.184 0.000 1.175 27 A CA 1.924 54.080 52.037 0.197 0.000 0.628 27 A CB -0.575 18.516 19.000 0.151 0.000 0.814 27 A HN 0.453 nan 8.150 nan 0.000 0.444 28 R N -0.143 120.422 120.500 0.107 0.000 2.066 28 R HA -0.124 4.224 4.340 0.015 0.000 0.232 28 R C 2.299 178.630 176.300 0.052 0.000 1.131 28 R CA 1.806 57.930 56.100 0.040 0.000 0.955 28 R CB -0.304 29.991 30.300 -0.009 0.000 0.851 28 R HN 0.505 nan 8.270 nan 0.000 0.432 29 K N -0.297 120.154 120.400 0.086 0.000 2.063 29 K HA -0.202 4.127 4.320 0.015 0.000 0.208 29 K C 1.952 178.633 176.600 0.136 0.000 1.048 29 K CA 1.720 58.062 56.287 0.093 0.000 0.928 29 K CB -0.289 32.269 32.500 0.096 0.000 0.713 29 K HN 0.230 nan 8.250 nan 0.000 0.442 30 F N 1.090 121.061 119.950 0.035 0.000 2.206 30 F HA 0.013 4.549 4.527 0.014 0.000 0.298 30 F C 1.909 177.738 175.800 0.049 0.000 1.090 30 F CA 1.154 59.178 58.000 0.040 0.000 1.323 30 F CB -0.480 38.543 39.000 0.037 0.000 1.028 30 F HN 0.057 nan 8.300 nan 0.000 0.492 31 A N 1.093 123.817 122.820 -0.159 0.000 1.902 31 A HA -0.151 4.177 4.320 0.015 0.000 0.217 31 A C 2.341 179.854 177.584 -0.119 0.000 1.181 31 A CA 1.779 53.687 52.037 -0.215 0.000 0.623 31 A CB -0.611 18.394 19.000 0.008 0.000 0.818 31 A HN 0.500 nan 8.150 nan 0.000 0.443 32 R N -0.979 119.504 120.500 -0.028 0.000 2.173 32 R HA 0.084 4.433 4.340 0.015 0.000 0.208 32 R C 1.698 177.999 176.300 0.001 0.000 1.035 32 R CA 0.997 57.111 56.100 0.025 0.000 1.004 32 R CB -0.025 30.302 30.300 0.045 0.000 0.917 32 R HN 0.611 nan 8.270 nan 0.000 0.462 33 E N 0.218 120.410 120.200 -0.013 0.000 2.307 33 E HA -0.026 4.333 4.350 0.015 0.000 0.195 33 E C 1.299 177.891 176.600 -0.014 0.000 0.975 33 E CA 0.529 56.934 56.400 0.009 0.000 0.878 33 E CB 0.521 30.249 29.700 0.047 0.000 0.845 33 E HN 0.333 nan 8.360 nan 0.000 0.488 34 E N 0.143 120.284 120.200 -0.098 0.000 2.288 34 E HA 0.084 4.443 4.350 0.015 0.000 0.200 34 E C 2.135 178.622 176.600 -0.188 0.000 0.880 34 E CA 0.066 56.397 56.400 -0.116 0.000 0.971 34 E CB 0.336 29.999 29.700 -0.063 0.000 0.954 34 E HN 0.117 nan 8.360 nan 0.000 0.489 35 I N 1.712 122.064 120.570 -0.363 0.000 2.133 35 I HA -0.223 3.955 4.170 0.015 0.000 0.238 35 I C 2.570 178.629 176.117 -0.096 0.000 1.074 35 I CA 1.049 62.197 61.300 -0.253 0.000 1.342 35 I CB -0.300 37.498 38.000 -0.337 0.000 1.053 35 I HN 0.031 nan 8.210 nan 0.000 0.404 36 I N 1.424 121.950 120.570 -0.074 0.000 2.113 36 I HA -0.242 3.936 4.170 0.015 0.000 0.242 36 I C -0.234 175.875 176.117 -0.014 0.000 1.064 36 I CA 1.721 63.005 61.300 -0.027 0.000 1.320 36 I CB -1.793 36.212 38.000 0.007 0.000 1.028 36 I HN 0.244 nan 8.210 nan 0.000 0.406 37 P HA -0.115 nan 4.420 nan 0.000 0.228 37 P C 1.283 178.584 177.300 0.002 0.000 1.151 37 P CA 1.313 64.411 63.100 -0.003 0.000 0.770 37 P CB 0.160 31.861 31.700 0.002 0.000 0.786 38 V N -1.758 118.173 119.914 0.030 0.000 3.451 38 V HA 0.325 4.454 4.120 0.015 0.000 0.288 38 V C 2.127 178.306 176.094 0.141 0.000 1.502 38 V CA 0.885 63.224 62.300 0.064 0.000 1.026 38 V CB -0.110 31.793 31.823 0.132 0.000 0.840 38 V HN -0.007 nan 8.190 nan 0.000 0.437 39 A N 0.617 123.499 122.820 0.103 0.000 1.948 39 A HA -0.126 4.203 4.320 0.015 0.000 0.220 39 A C 2.291 179.920 177.584 0.074 0.000 1.177 39 A CA 2.373 54.470 52.037 0.100 0.000 0.636 39 A CB -0.626 18.383 19.000 0.014 0.000 0.815 39 A HN 0.861 nan 8.150 nan 0.000 0.449 40 A N -0.644 122.185 122.820 0.015 0.000 1.898 40 A HA -0.095 4.234 4.320 0.015 0.000 0.216 40 A C 1.986 179.554 177.584 -0.026 0.000 1.181 40 A CA 2.018 54.044 52.037 -0.018 0.000 0.620 40 A CB -0.415 18.556 19.000 -0.047 0.000 0.819 40 A HN 0.487 nan 8.150 nan 0.000 0.442 41 E N -0.874 119.292 120.200 -0.057 0.000 2.106 41 E HA -0.149 4.210 4.350 0.015 0.000 0.192 41 E C 1.578 178.096 176.600 -0.136 0.000 0.984 41 E CA 1.349 57.670 56.400 -0.131 0.000 0.806 41 E CB -0.472 29.094 29.700 -0.224 0.000 0.750 41 E HN 0.681 nan 8.360 nan 0.000 0.458 42 Y N 0.285 120.571 120.300 -0.023 0.000 2.293 42 Y HA -0.079 4.480 4.550 0.015 0.000 0.291 42 Y C 2.078 177.971 175.900 -0.012 0.000 1.137 42 Y CA 1.591 59.682 58.100 -0.014 0.000 1.202 42 Y CB -0.430 38.019 38.460 -0.019 0.000 0.990 42 Y HN 0.224 nan 8.280 nan 0.000 0.537 43 D N -0.255 120.215 120.400 0.117 0.000 2.117 43 D HA -0.142 4.507 4.640 0.015 0.000 0.198 43 D C 2.060 178.375 176.300 0.026 0.000 0.982 43 D CA 1.340 55.373 54.000 0.054 0.000 0.828 43 D CB 0.061 40.871 40.800 0.017 0.000 0.967 43 D HN 0.131 nan 8.370 nan 0.000 0.464 44 R N -0.579 119.923 120.500 0.002 0.000 2.070 44 R HA -0.068 4.281 4.340 0.015 0.000 0.233 44 R C 2.622 178.919 176.300 -0.005 0.000 1.137 44 R CA 1.979 58.069 56.100 -0.016 0.000 0.945 44 R CB -0.744 29.533 30.300 -0.038 0.000 0.845 44 R HN 0.398 nan 8.270 nan 0.000 0.430 45 T N -3.273 111.278 114.554 -0.004 0.000 2.978 45 T HA 0.086 4.445 4.350 0.015 0.000 0.262 45 T C 1.575 176.305 174.700 0.051 0.000 1.063 45 T CA 0.866 62.970 62.100 0.008 0.000 1.140 45 T CB 0.129 68.982 68.868 -0.026 0.000 0.886 45 T HN 0.443 nan 8.240 nan 0.000 0.470 46 G N 1.714 110.568 108.800 0.091 0.000 2.143 46 G HA2 -0.238 3.731 3.960 0.015 0.000 0.248 46 G HA3 -0.238 3.731 3.960 0.015 0.000 0.248 46 G C -0.204 174.791 174.900 0.160 0.000 0.991 46 G CA 0.236 45.404 45.100 0.114 0.000 0.689 46 G HN 0.760 nan 8.290 nan 0.000 0.522 47 E N -1.118 119.215 120.200 0.220 0.000 2.410 47 E HA 0.353 4.712 4.350 0.015 0.000 0.255 47 E C 0.012 176.793 176.600 0.301 0.000 1.194 47 E CA -0.652 55.907 56.400 0.266 0.000 0.955 47 E CB 0.669 30.553 29.700 0.307 0.000 0.988 47 E HN 0.242 nan 8.360 nan 0.000 0.461 48 Y N 2.591 122.951 120.300 0.099 0.000 2.402 48 Y HA 0.104 4.663 4.550 0.014 0.000 0.333 48 Y C -1.763 174.117 175.900 -0.033 0.000 1.076 48 Y CA -2.667 55.443 58.100 0.016 0.000 1.299 48 Y CB 0.833 39.300 38.460 0.011 0.000 1.197 48 Y HN 0.268 nan 8.280 nan 0.000 0.517 49 P HA 0.003 nan 4.420 nan 0.000 0.225 49 P C 0.801 177.853 177.300 -0.414 0.000 1.768 49 P CA 0.321 62.981 63.100 -0.733 0.000 0.943 49 P CB -0.107 30.995 31.700 -0.997 0.000 1.936 50 V N 2.094 121.899 119.914 -0.181 0.000 2.250 50 V HA -0.216 3.913 4.120 0.015 0.000 0.250 50 V C -0.207 175.870 176.094 -0.029 0.000 1.060 50 V CA 2.513 64.776 62.300 -0.062 0.000 1.030 50 V CB -2.433 29.430 31.823 0.067 0.000 0.643 50 V HN 0.323 nan 8.190 nan 0.000 0.445 51 P HA -0.155 nan 4.420 nan 0.000 0.216 51 P C 1.918 179.263 177.300 0.076 0.000 1.150 51 P CA 1.524 64.664 63.100 0.067 0.000 0.843 51 P CB -0.070 31.701 31.700 0.118 0.000 0.787 52 L N -1.697 119.546 121.223 0.033 0.000 2.044 52 L HA -0.125 4.224 4.340 0.015 0.000 0.205 52 L C 2.511 179.461 176.870 0.132 0.000 1.075 52 L CA 1.225 56.142 54.840 0.128 0.000 0.747 52 L CB -0.971 41.087 42.059 -0.003 0.000 0.903 52 L HN -0.055 nan 8.230 nan 0.000 0.435 53 L N -0.317 120.900 121.223 -0.010 0.000 2.012 53 L HA -0.251 4.098 4.340 0.015 0.000 0.210 53 L C 2.687 179.590 176.870 0.054 0.000 1.073 53 L CA 1.433 56.269 54.840 -0.008 0.000 0.748 53 L CB -0.624 41.365 42.059 -0.115 0.000 0.891 53 L HN 0.229 nan 8.230 nan 0.000 0.431 54 K N -0.376 120.051 120.400 0.045 0.000 2.020 54 K HA -0.206 4.122 4.320 0.015 0.000 0.212 54 K C 2.386 179.071 176.600 0.142 0.000 1.050 54 K CA 1.346 57.686 56.287 0.088 0.000 0.929 54 K CB -0.203 32.333 32.500 0.061 0.000 0.714 54 K HN 0.166 nan 8.250 nan 0.000 0.443 55 R N 0.316 120.859 120.500 0.071 0.000 2.083 55 R HA -0.097 4.252 4.340 0.015 0.000 0.237 55 R C 2.304 178.467 176.300 -0.229 0.000 1.137 55 R CA 1.479 57.562 56.100 -0.029 0.000 0.951 55 R CB -0.656 29.659 30.300 0.025 0.000 0.851 55 R HN 0.257 nan 8.270 nan 0.000 0.434 56 A N -0.318 122.329 122.820 -0.288 0.000 1.940 56 A HA -0.216 4.113 4.320 0.015 0.000 0.219 56 A C 1.999 179.508 177.584 -0.126 0.000 1.176 56 A CA 1.438 53.245 52.037 -0.384 0.000 0.631 56 A CB -0.845 18.082 19.000 -0.121 0.000 0.814 56 A HN 0.591 nan 8.150 nan 0.000 0.446 57 W N 0.747 121.955 121.300 -0.152 0.000 2.379 57 W HA -0.120 4.549 4.660 0.014 0.000 0.307 57 W C 1.978 178.445 176.519 -0.087 0.000 1.200 57 W CA 1.864 59.155 57.345 -0.089 0.000 1.297 57 W CB -0.184 29.247 29.460 -0.049 0.000 1.140 57 W HN 0.458 nan 8.180 nan 0.000 0.507 58 E N -0.127 120.060 120.200 -0.022 0.000 2.204 58 E HA -0.217 4.142 4.350 0.015 0.000 0.195 58 E C 1.922 178.386 176.600 -0.226 0.000 0.990 58 E CA 1.193 57.492 56.400 -0.168 0.000 0.821 58 E CB -0.428 29.273 29.700 0.003 0.000 0.750 58 E HN 0.161 nan 8.360 nan 0.000 0.477 59 L N -0.597 120.491 121.223 -0.226 0.000 2.395 59 L HA 0.101 4.450 4.340 0.015 0.000 0.218 59 L C 1.346 178.107 176.870 -0.183 0.000 1.130 59 L CA 1.288 56.004 54.840 -0.208 0.000 0.826 59 L CB -0.366 41.507 42.059 -0.309 0.000 0.941 59 L HN 0.258 nan 8.230 nan 0.000 0.451 60 G N -0.459 108.191 108.800 -0.251 0.000 2.212 60 G HA2 -0.271 3.698 3.960 0.015 0.000 0.255 60 G HA3 -0.271 3.698 3.960 0.015 0.000 0.255 60 G C 0.598 175.394 174.900 -0.173 0.000 1.062 60 G CA 0.381 45.339 45.100 -0.236 0.000 0.815 60 G HN 0.346 nan 8.290 nan 0.000 0.497 61 L N -1.082 120.045 121.223 -0.159 0.000 2.818 61 L HA 0.576 4.924 4.340 0.015 0.000 0.243 61 L C 0.956 177.793 176.870 -0.056 0.000 1.185 61 L CA 0.046 54.821 54.840 -0.110 0.000 0.988 61 L CB 0.313 42.304 42.059 -0.113 0.000 1.292 61 L HN 0.434 nan 8.230 nan 0.000 0.519 62 M N -0.286 119.290 119.600 -0.040 0.000 2.501 62 M HA 0.288 4.777 4.480 0.015 0.000 0.293 62 M C -0.369 175.961 176.300 0.050 0.000 1.192 62 M CA -0.251 55.074 55.300 0.042 0.000 0.886 62 M CB 1.901 34.584 32.600 0.139 0.000 1.710 62 M HN 0.140 nan 8.290 nan 0.000 0.457 63 N N -0.313 118.432 118.700 0.074 0.000 2.708 63 N HA -0.200 4.549 4.740 0.015 0.000 0.251 63 N C 0.354 175.902 175.510 0.063 0.000 1.123 63 N CA 0.844 53.952 53.050 0.097 0.000 0.739 63 N CB -1.394 37.188 38.487 0.159 0.000 1.113 63 N HN 0.723 nan 8.380 nan 0.000 0.561 64 T N -0.774 113.787 114.554 0.012 0.000 2.802 64 T HA -0.240 4.119 4.350 0.015 0.000 0.269 64 T C 1.332 176.059 174.700 0.045 0.000 1.062 64 T CA 1.641 63.718 62.100 -0.038 0.000 1.133 64 T CB -0.277 68.522 68.868 -0.115 0.000 0.852 64 T HN 0.458 nan 8.240 nan 0.000 0.485 65 H N -0.314 118.740 119.070 -0.027 0.000 2.539 65 H HA 0.361 4.926 4.556 0.015 0.000 0.269 65 H C 0.371 175.722 175.328 0.039 0.000 0.980 65 H CA -0.394 55.651 56.048 -0.004 0.000 1.152 65 H CB -0.268 29.490 29.762 -0.006 0.000 1.407 65 H HN 0.327 nan 8.280 nan 0.000 0.564 66 I N 3.162 123.771 120.570 0.066 0.000 2.598 66 I HA 0.071 4.250 4.170 0.015 0.000 0.284 66 I C -1.972 174.179 176.117 0.057 0.000 1.140 66 I CA -1.787 59.561 61.300 0.080 0.000 1.420 66 I CB 0.817 38.901 38.000 0.140 0.000 1.387 66 I HN 0.078 nan 8.210 nan 0.000 0.553 67 P HA -0.001 nan 4.420 nan 0.000 0.267 67 P C 0.127 177.415 177.300 -0.019 0.000 1.200 67 P CA 0.019 63.126 63.100 0.013 0.000 0.772 67 P CB 0.551 32.271 31.700 0.034 0.000 0.855 68 E N 0.607 120.765 120.200 -0.070 0.000 2.171 68 E HA -0.175 4.184 4.350 0.015 0.000 0.197 68 E C 1.741 178.255 176.600 -0.143 0.000 0.997 68 E CA 1.795 58.151 56.400 -0.074 0.000 0.810 68 E CB -0.778 28.885 29.700 -0.061 0.000 0.738 68 E HN 0.388 nan 8.360 nan 0.000 0.467 69 S N 0.131 115.645 115.700 -0.310 0.000 2.419 69 S HA -0.120 4.359 4.470 0.015 0.000 0.235 69 S C 0.823 175.092 174.600 -0.553 0.000 1.019 69 S CA 0.931 58.829 58.200 -0.503 0.000 0.982 69 S CB -0.214 62.508 63.200 -0.798 0.000 0.789 69 S HN 0.245 nan 8.310 nan 0.000 0.490 70 F N 0.672 120.621 119.950 -0.000 0.000 2.684 70 F HA 0.486 5.022 4.527 0.015 0.000 0.298 70 F C 1.607 177.409 175.800 0.003 0.000 1.120 70 F CA -0.501 57.485 58.000 -0.022 0.000 1.332 70 F CB -0.247 38.718 39.000 -0.058 0.000 0.986 70 F HN 0.220 nan 8.300 nan 0.000 0.524 71 G N 0.112 108.967 108.800 0.090 0.000 2.159 71 G HA2 -0.193 3.776 3.960 0.015 0.000 0.256 71 G HA3 -0.193 3.776 3.960 0.015 0.000 0.256 71 G C 0.737 175.669 174.900 0.055 0.000 0.977 71 G CA -0.178 44.962 45.100 0.065 0.000 0.652 71 G HN 0.793 nan 8.290 nan 0.000 0.531 72 G N -1.240 107.602 108.800 0.071 0.000 2.580 72 G HA2 0.575 4.544 3.960 0.015 0.000 0.278 72 G HA3 0.575 4.544 3.960 0.015 0.000 0.278 72 G C 0.856 175.761 174.900 0.008 0.000 1.212 72 G CA -0.208 44.922 45.100 0.050 0.000 0.939 72 G HN 0.444 nan 8.290 nan 0.000 0.513 73 L N 0.516 121.734 121.223 -0.009 0.000 2.418 73 L HA 0.240 4.589 4.340 0.015 0.000 0.218 73 L C 2.327 179.195 176.870 -0.003 0.000 1.125 73 L CA 1.397 56.229 54.840 -0.014 0.000 0.835 73 L CB -0.554 41.468 42.059 -0.062 0.000 0.953 73 L HN 1.031 nan 8.230 nan 0.000 0.454 74 G N -0.009 108.785 108.800 -0.009 0.000 2.283 74 G HA2 -0.284 3.685 3.960 0.015 0.000 0.280 74 G HA3 -0.284 3.685 3.960 0.015 0.000 0.280 74 G C 0.230 175.136 174.900 0.010 0.000 1.029 74 G CA 0.335 45.422 45.100 -0.020 0.000 0.840 74 G HN 0.188 nan 8.290 nan 0.000 0.505 75 L N 0.069 121.307 121.223 0.025 0.000 2.472 75 L HA 0.631 4.980 4.340 0.015 0.000 0.260 75 L C 1.553 178.532 176.870 0.181 0.000 1.209 75 L CA 0.998 55.866 54.840 0.047 0.000 0.817 75 L CB 0.290 42.290 42.059 -0.098 0.000 1.106 75 L HN 0.281 nan 8.230 nan 0.000 0.479 76 G N 0.714 109.594 108.800 0.132 0.000 2.537 76 G HA2 0.362 4.331 3.960 0.015 0.000 0.297 76 G HA3 0.362 4.331 3.960 0.015 0.000 0.297 76 G C 0.844 175.763 174.900 0.032 0.000 1.310 76 G CA -0.564 44.621 45.100 0.143 0.000 1.027 76 G HN 0.478 nan 8.290 nan 0.000 0.505 77 I N -0.123 120.435 120.570 -0.021 0.000 2.439 77 I HA -0.024 4.155 4.170 0.015 0.000 0.251 77 I C 2.663 178.785 176.117 0.009 0.000 1.139 77 I CA 0.797 62.047 61.300 -0.084 0.000 1.438 77 I CB -0.854 37.097 38.000 -0.081 0.000 1.085 77 I HN 0.412 nan 8.210 nan 0.000 0.427 78 I N 0.930 121.543 120.570 0.071 0.000 2.226 78 I HA -0.290 3.889 4.170 0.015 0.000 0.245 78 I C 2.221 178.407 176.117 0.116 0.000 1.100 78 I CA 1.322 62.703 61.300 0.135 0.000 1.374 78 I CB -0.417 37.682 38.000 0.165 0.000 1.057 78 I HN 0.219 nan 8.210 nan 0.000 0.413 79 D N 0.831 121.278 120.400 0.078 0.000 2.084 79 D HA -0.139 4.510 4.640 0.015 0.000 0.194 79 D C 2.341 178.633 176.300 -0.012 0.000 0.990 79 D CA 1.741 55.769 54.000 0.046 0.000 0.826 79 D CB -0.272 40.524 40.800 -0.006 0.000 0.971 79 D HN 0.260 nan 8.370 nan 0.000 0.453 80 S N 0.762 116.431 115.700 -0.051 0.000 2.365 80 S HA -0.182 4.297 4.470 0.015 0.000 0.225 80 S C 2.446 177.005 174.600 -0.067 0.000 1.039 80 S CA 0.979 59.131 58.200 -0.079 0.000 1.033 80 S CB -0.697 62.432 63.200 -0.119 0.000 0.887 80 S HN 0.361 nan 8.310 nan 0.000 0.447 81 C N 1.252 120.515 119.300 -0.062 0.000 2.393 81 C HA -0.062 4.407 4.460 0.015 0.000 0.276 81 C C 2.533 177.487 174.990 -0.060 0.000 1.215 81 C CA 0.521 59.451 59.018 -0.147 0.000 1.743 81 C CB -1.523 26.157 27.740 -0.099 0.000 2.044 81 C HN 0.417 nan 8.230 nan 0.000 0.464 82 L N 0.460 121.734 121.223 0.085 0.000 2.012 82 L HA -0.141 4.208 4.340 0.015 0.000 0.210 82 L C 2.263 179.187 176.870 0.089 0.000 1.073 82 L CA 1.801 56.723 54.840 0.137 0.000 0.748 82 L CB -0.850 41.308 42.059 0.164 0.000 0.891 82 L HN 0.347 nan 8.230 nan 0.000 0.431 83 I N -1.832 118.770 120.570 0.053 0.000 2.252 83 I HA -0.279 3.900 4.170 0.015 0.000 0.245 83 I C 2.273 178.416 176.117 0.043 0.000 1.102 83 I CA 1.458 62.786 61.300 0.048 0.000 1.385 83 I CB -0.389 37.607 38.000 -0.006 0.000 1.064 83 I HN 0.203 nan 8.210 nan 0.000 0.414 84 T N -0.360 114.194 114.554 0.000 0.000 3.023 84 T HA -0.130 4.229 4.350 0.015 0.000 0.266 84 T C 1.788 176.486 174.700 -0.003 0.000 1.093 84 T CA 0.825 62.921 62.100 -0.006 0.000 1.129 84 T CB -0.104 68.733 68.868 -0.052 0.000 0.899 84 T HN 0.313 nan 8.240 nan 0.000 0.491 85 E N 0.374 120.564 120.200 -0.016 0.000 2.150 85 E HA -0.136 4.223 4.350 0.015 0.000 0.193 85 E C 1.945 178.602 176.600 0.095 0.000 0.985 85 E CA 0.831 57.249 56.400 0.029 0.000 0.814 85 E CB 0.183 29.937 29.700 0.090 0.000 0.752 85 E HN 0.379 nan 8.360 nan 0.000 0.466 86 E N 0.290 120.542 120.200 0.087 0.000 2.072 86 E HA -0.134 4.225 4.350 0.015 0.000 0.190 86 E C 2.124 178.801 176.600 0.129 0.000 0.982 86 E CA 0.447 56.900 56.400 0.088 0.000 0.803 86 E CB -0.133 29.611 29.700 0.074 0.000 0.755 86 E HN 0.200 nan 8.360 nan 0.000 0.453 87 L N 0.899 122.195 121.223 0.121 0.000 2.056 87 L HA -0.039 4.310 4.340 0.015 0.000 0.207 87 L C 2.332 179.261 176.870 0.098 0.000 1.078 87 L CA 1.638 56.547 54.840 0.115 0.000 0.749 87 L CB -1.167 40.970 42.059 0.130 0.000 0.901 87 L HN 0.027 nan 8.230 nan 0.000 0.433 88 A N -1.726 121.155 122.820 0.101 0.000 1.978 88 A HA -0.300 4.029 4.320 0.015 0.000 0.220 88 A C 2.304 179.943 177.584 0.091 0.000 1.170 88 A CA 1.584 53.675 52.037 0.089 0.000 0.636 88 A CB -1.032 18.009 19.000 0.069 0.000 0.810 88 A HN 0.512 nan 8.150 nan 0.000 0.448 89 Y N 0.764 121.067 120.300 0.006 0.000 2.207 89 Y HA -0.096 4.462 4.550 0.015 0.000 0.287 89 Y C 2.360 178.255 175.900 -0.010 0.000 1.156 89 Y CA 1.474 59.576 58.100 0.004 0.000 1.182 89 Y CB -0.611 37.857 38.460 0.014 0.000 0.979 89 Y HN 0.233 nan 8.280 nan 0.000 0.521 90 G N -1.229 107.651 108.800 0.134 0.000 2.424 90 G HA2 -0.130 3.839 3.960 0.015 0.000 0.214 90 G HA3 -0.130 3.839 3.960 0.015 0.000 0.214 90 G C -0.254 174.621 174.900 -0.042 0.000 1.202 90 G CA 0.885 45.999 45.100 0.023 0.000 0.793 90 G HN 0.461 nan 8.290 nan 0.000 0.534 91 C N -0.480 118.808 119.300 -0.020 0.000 3.146 91 C HA 0.499 4.968 4.460 0.015 0.000 0.405 91 C C 1.352 176.353 174.990 0.019 0.000 1.012 91 C CA 0.207 59.215 59.018 -0.017 0.000 1.217 91 C CB 0.763 28.485 27.740 -0.030 0.000 1.599 91 C HN 0.536 nan 8.230 nan 0.000 0.567 92 T N 1.489 116.071 114.554 0.048 0.000 3.088 92 T HA 0.153 4.512 4.350 0.015 0.000 0.259 92 T C 1.637 176.380 174.700 0.071 0.000 1.122 92 T CA 1.391 63.556 62.100 0.109 0.000 1.095 92 T CB -0.002 69.002 68.868 0.227 0.000 0.930 92 T HN 1.194 nan 8.240 nan 0.000 0.508 93 G N 1.622 110.439 108.800 0.029 0.000 2.414 93 G HA2 -0.104 3.865 3.960 0.015 0.000 0.215 93 G HA3 -0.104 3.865 3.960 0.015 0.000 0.215 93 G C 1.528 176.423 174.900 -0.008 0.000 1.188 93 G CA 0.845 45.953 45.100 0.013 0.000 0.783 93 G HN 0.427 nan 8.290 nan 0.000 0.537 94 V N 0.570 120.457 119.914 -0.045 0.000 2.261 94 V HA -0.213 3.916 4.120 0.015 0.000 0.246 94 V C 2.845 178.923 176.094 -0.026 0.000 1.047 94 V CA 2.124 64.370 62.300 -0.090 0.000 1.015 94 V CB -0.483 31.271 31.823 -0.115 0.000 0.642 94 V HN 0.362 nan 8.190 nan 0.000 0.446 95 Q N -0.034 119.778 119.800 0.019 0.000 2.152 95 Q HA -0.240 4.108 4.340 0.015 0.000 0.206 95 Q C 2.228 178.260 176.000 0.053 0.000 0.985 95 Q CA 2.568 58.403 55.803 0.052 0.000 0.863 95 Q CB -0.489 28.294 28.738 0.076 0.000 0.904 95 Q HN 0.686 nan 8.270 nan 0.000 0.422 96 T N 0.845 115.438 114.554 0.065 0.000 2.788 96 T HA -0.096 4.262 4.350 0.015 0.000 0.268 96 T C 1.789 176.519 174.700 0.050 0.000 1.044 96 T CA 1.348 63.489 62.100 0.068 0.000 1.139 96 T CB -0.338 68.597 68.868 0.111 0.000 0.867 96 T HN 0.462 nan 8.240 nan 0.000 0.454 97 A N 1.439 124.287 122.820 0.047 0.000 1.865 97 A HA -0.073 4.256 4.320 0.015 0.000 0.217 97 A C 2.288 179.896 177.584 0.041 0.000 1.191 97 A CA 1.373 53.447 52.037 0.061 0.000 0.623 97 A CB -0.833 18.146 19.000 -0.035 0.000 0.826 97 A HN 0.511 nan 8.150 nan 0.000 0.444 98 I N -0.817 119.766 120.570 0.021 0.000 2.127 98 I HA -0.231 3.948 4.170 0.015 0.000 0.241 98 I C 2.628 178.755 176.117 0.016 0.000 1.075 98 I CA 1.512 62.828 61.300 0.027 0.000 1.334 98 I CB -0.478 37.547 38.000 0.041 0.000 1.040 98 I HN 0.300 nan 8.210 nan 0.000 0.405 99 E N 0.984 121.187 120.200 0.005 0.000 2.118 99 E HA -0.226 4.133 4.350 0.015 0.000 0.195 99 E C 2.253 178.825 176.600 -0.045 0.000 0.992 99 E CA 1.503 57.888 56.400 -0.026 0.000 0.804 99 E CB -0.222 29.456 29.700 -0.036 0.000 0.741 99 E HN 0.493 nan 8.360 nan 0.000 0.458 100 A N 1.221 124.024 122.820 -0.028 0.000 1.940 100 A HA -0.241 4.088 4.320 0.015 0.000 0.219 100 A C 2.012 179.580 177.584 -0.026 0.000 1.176 100 A CA 1.776 53.798 52.037 -0.025 0.000 0.631 100 A CB -0.612 18.402 19.000 0.023 0.000 0.814 100 A HN 0.202 nan 8.150 nan 0.000 0.446 101 N N -0.300 118.388 118.700 -0.020 0.000 2.036 101 N HA -0.119 4.630 4.740 0.015 0.000 0.195 101 N C 1.738 177.243 175.510 -0.008 0.000 1.037 101 N CA 2.143 55.173 53.050 -0.033 0.000 0.855 101 N CB -0.693 37.794 38.487 0.000 0.000 1.033 101 N HN 0.469 nan 8.380 nan 0.000 0.423 102 T N 0.854 115.405 114.554 -0.004 0.000 2.788 102 T HA -0.101 4.258 4.350 0.015 0.000 0.268 102 T C 1.824 176.501 174.700 -0.038 0.000 1.044 102 T CA 0.577 62.678 62.100 0.001 0.000 1.139 102 T CB -0.321 68.529 68.868 -0.031 0.000 0.867 102 T HN 0.095 nan 8.240 nan 0.000 0.454 103 L N 1.412 122.578 121.223 -0.096 0.000 2.017 103 L HA 0.097 4.446 4.340 0.015 0.000 0.208 103 L C 2.533 179.355 176.870 -0.081 0.000 1.073 103 L CA 1.948 56.658 54.840 -0.216 0.000 0.745 103 L CB -1.107 40.782 42.059 -0.284 0.000 0.894 103 L HN 0.297 nan 8.230 nan 0.000 0.432 104 G N -2.009 106.834 108.800 0.073 0.000 2.484 104 G HA2 -0.166 3.803 3.960 0.015 0.000 0.218 104 G HA3 -0.166 3.803 3.960 0.015 0.000 0.218 104 G C 1.410 176.499 174.900 0.313 0.000 1.130 104 G CA 0.531 45.769 45.100 0.230 0.000 0.784 104 G HN 0.529 nan 8.290 nan 0.000 0.543 105 Q N -0.270 119.664 119.800 0.224 0.000 2.165 105 Q HA 0.069 4.418 4.340 0.015 0.000 0.197 105 Q C 2.764 178.840 176.000 0.126 0.000 0.952 105 Q CA 0.605 56.575 55.803 0.279 0.000 0.848 105 Q CB -0.080 28.797 28.738 0.231 0.000 0.931 105 Q HN 0.297 nan 8.270 nan 0.000 0.470 106 V N 1.970 121.915 119.914 0.053 0.000 2.278 106 V HA -0.255 3.874 4.120 0.015 0.000 0.251 106 V C -0.837 175.211 176.094 -0.077 0.000 1.062 106 V CA 2.309 64.612 62.300 0.005 0.000 1.038 106 V CB -1.600 30.189 31.823 -0.057 0.000 0.646 106 V HN 0.262 nan 8.190 nan 0.000 0.447 107 P HA -0.174 nan 4.420 nan 0.000 0.216 107 P C 1.849 179.057 177.300 -0.153 0.000 1.154 107 P CA 1.339 64.242 63.100 -0.330 0.000 0.865 107 P CB -0.060 31.109 31.700 -0.884 0.000 0.789 108 L N -1.174 120.003 121.223 -0.076 0.000 2.027 108 L HA -0.090 4.259 4.340 0.015 0.000 0.206 108 L C 2.313 179.147 176.870 -0.061 0.000 1.074 108 L CA 1.598 56.397 54.840 -0.067 0.000 0.745 108 L CB -1.228 40.783 42.059 -0.080 0.000 0.898 108 L HN -0.105 nan 8.230 nan 0.000 0.433 109 I N -0.375 120.177 120.570 -0.031 0.000 2.226 109 I HA -0.299 3.880 4.170 0.015 0.000 0.245 109 I C 2.167 178.282 176.117 -0.003 0.000 1.100 109 I CA 1.843 63.136 61.300 -0.011 0.000 1.374 109 I CB -0.187 37.811 38.000 -0.004 0.000 1.057 109 I HN 0.336 nan 8.210 nan 0.000 0.413 110 I N -3.069 117.491 120.570 -0.016 0.000 3.783 110 I HA 0.284 4.463 4.170 0.015 0.000 0.310 110 I C 1.580 177.685 176.117 -0.020 0.000 1.274 110 I CA 0.763 62.055 61.300 -0.014 0.000 1.294 110 I CB 0.031 38.019 38.000 -0.021 0.000 1.051 110 I HN 0.050 nan 8.210 nan 0.000 0.435 111 G N 0.893 109.674 108.800 -0.032 0.000 3.815 111 G HA2 0.484 4.453 3.960 0.015 0.000 0.265 111 G HA3 0.484 4.453 3.960 0.015 0.000 0.265 111 G C 0.367 175.256 174.900 -0.019 0.000 1.026 111 G CA 0.246 45.332 45.100 -0.023 0.000 0.868 111 G HN 0.474 nan 8.290 nan 0.000 0.476 112 G N 0.534 109.319 108.800 -0.025 0.000 2.441 112 G HA2 0.482 4.451 3.960 0.015 0.000 0.334 112 G HA3 0.482 4.451 3.960 0.015 0.000 0.334 112 G C -0.240 174.658 174.900 -0.004 0.000 1.161 112 G CA -0.663 44.417 45.100 -0.033 0.000 0.935 112 G HN 0.338 nan 8.290 nan 0.000 0.488 113 N N -1.127 117.575 118.700 0.003 0.000 2.413 113 N HA 0.119 4.868 4.740 0.015 0.000 0.266 113 N C 0.952 176.505 175.510 0.072 0.000 1.238 113 N CA -0.827 52.260 53.050 0.061 0.000 0.972 113 N CB 0.605 39.131 38.487 0.064 0.000 1.210 113 N HN 0.480 nan 8.380 nan 0.000 0.547 114 Y N -0.328 120.007 120.300 0.058 0.000 2.165 114 Y HA -0.257 4.302 4.550 0.015 0.000 0.286 114 Y C 1.921 177.850 175.900 0.050 0.000 1.155 114 Y CA 2.034 60.210 58.100 0.127 0.000 1.164 114 Y CB -0.141 38.401 38.460 0.137 0.000 0.978 114 Y HN 0.629 nan 8.280 nan 0.000 0.513 115 Q N 0.005 119.837 119.800 0.054 0.000 2.046 115 Q HA -0.202 4.147 4.340 0.015 0.000 0.200 115 Q C 2.286 178.191 176.000 -0.157 0.000 0.975 115 Q CA 2.146 57.928 55.803 -0.034 0.000 0.836 115 Q CB -0.299 28.470 28.738 0.052 0.000 0.896 115 Q HN 0.583 nan 8.270 nan 0.000 0.428 116 Q N 0.070 119.801 119.800 -0.114 0.000 2.079 116 Q HA -0.167 4.182 4.340 0.015 0.000 0.200 116 Q C 2.205 178.069 176.000 -0.227 0.000 0.974 116 Q CA 1.264 57.017 55.803 -0.082 0.000 0.840 116 Q CB -0.032 28.684 28.738 -0.037 0.000 0.898 116 Q HN 0.440 nan 8.270 nan 0.000 0.430 117 Q N 0.649 120.205 119.800 -0.407 0.000 2.050 117 Q HA -0.183 4.166 4.340 0.015 0.000 0.202 117 Q C 2.163 177.522 176.000 -1.068 0.000 0.980 117 Q CA 1.179 56.515 55.803 -0.780 0.000 0.840 117 Q CB -0.186 27.972 28.738 -0.967 0.000 0.898 117 Q HN 0.201 nan 8.270 nan 0.000 0.424 118 K N 1.503 121.311 120.400 -0.986 0.000 2.032 118 K HA -0.235 4.094 4.320 0.015 0.000 0.209 118 K C 2.026 178.388 176.600 -0.396 0.000 1.048 118 K CA 1.582 57.506 56.287 -0.605 0.000 0.927 118 K CB -0.107 32.122 32.500 -0.452 0.000 0.712 118 K HN 0.001 nan 8.250 nan 0.000 0.441 119 K N -0.748 119.392 120.400 -0.433 0.000 2.025 119 K HA -0.152 4.177 4.320 0.015 0.000 0.207 119 K C 1.994 178.202 176.600 -0.652 0.000 1.049 119 K CA 1.586 57.552 56.287 -0.534 0.000 0.933 119 K CB -0.093 31.982 32.500 -0.707 0.000 0.714 119 K HN 0.190 nan 8.250 nan 0.000 0.438 120 Y N -0.432 119.626 120.300 -0.402 0.000 2.436 120 Y HA 0.010 4.569 4.550 0.016 0.000 0.288 120 Y C 1.772 177.533 175.900 -0.231 0.000 1.112 120 Y CA 0.074 57.862 58.100 -0.520 0.000 1.220 120 Y CB 0.137 37.907 38.460 -1.150 0.000 1.073 120 Y HN -0.014 nan 8.280 nan 0.000 0.552 121 L N -0.525 120.608 121.223 -0.150 0.000 2.162 121 L HA 0.078 4.427 4.340 0.015 0.000 0.205 121 L C 2.507 179.399 176.870 0.036 0.000 1.086 121 L CA 1.615 56.438 54.840 -0.028 0.000 0.778 121 L CB -1.425 40.504 42.059 -0.216 0.000 0.928 121 L HN 0.245 nan 8.230 nan 0.000 0.446 122 G N 0.451 109.214 108.800 -0.062 0.000 2.476 122 G HA2 -0.323 3.646 3.960 0.015 0.000 0.218 122 G HA3 -0.323 3.646 3.960 0.015 0.000 0.218 122 G C 1.659 176.607 174.900 0.080 0.000 1.164 122 G CA 1.026 46.148 45.100 0.037 0.000 0.768 122 G HN 0.515 nan 8.290 nan 0.000 0.560 123 R N -0.447 120.087 120.500 0.056 0.000 2.189 123 R HA 0.083 4.432 4.340 0.015 0.000 0.223 123 R C 2.169 178.564 176.300 0.157 0.000 1.092 123 R CA 1.332 57.487 56.100 0.092 0.000 0.989 123 R CB -0.368 29.974 30.300 0.070 0.000 0.876 123 R HN 0.250 nan 8.270 nan 0.000 0.457 124 M N 0.812 120.544 119.600 0.220 0.000 2.394 124 M HA 0.003 4.491 4.480 0.015 0.000 0.264 124 M C 1.468 177.992 176.300 0.373 0.000 1.073 124 M CA 1.319 56.770 55.300 0.251 0.000 1.111 124 M CB -0.707 32.063 32.600 0.284 0.000 1.401 124 M HN 0.125 nan 8.290 nan 0.000 0.448 125 T N 0.442 115.191 114.554 0.324 0.000 3.014 125 T HA -0.038 4.321 4.350 0.015 0.000 0.263 125 T C 1.740 176.713 174.700 0.455 0.000 1.078 125 T CA 0.999 63.308 62.100 0.348 0.000 1.135 125 T CB 0.134 69.122 68.868 0.200 0.000 0.895 125 T HN 0.447 nan 8.240 nan 0.000 0.480 126 E N 0.575 120.987 120.200 0.353 0.000 2.075 126 E HA 0.074 4.433 4.350 0.015 0.000 0.190 126 E C 0.574 177.336 176.600 0.270 0.000 0.969 126 E CA 0.630 57.206 56.400 0.292 0.000 0.815 126 E CB 0.377 30.163 29.700 0.143 0.000 0.776 126 E HN 0.553 nan 8.360 nan 0.000 0.457 127 E N 0.006 120.211 120.200 0.009 0.000 2.339 127 E HA 0.250 4.609 4.350 0.015 0.000 0.262 127 E C -2.580 173.377 176.600 -1.071 0.000 0.934 127 E CA -2.346 53.772 56.400 -0.472 0.000 0.802 127 E CB 1.420 30.959 29.700 -0.268 0.000 1.275 127 E HN -0.162 nan 8.360 nan 0.000 0.427 128 P HA 0.154 nan 4.420 nan 0.000 0.220 128 P C -1.077 175.902 177.300 -0.534 0.000 1.806 128 P CA -0.166 62.152 63.100 -1.304 0.000 0.976 128 P CB -0.128 30.987 31.700 -0.975 0.000 1.952 129 L N 1.446 122.448 121.223 -0.368 0.000 2.439 129 L HA 0.475 4.824 4.340 0.015 0.000 0.259 129 L C 0.779 177.568 176.870 -0.136 0.000 1.129 129 L CA 0.043 54.776 54.840 -0.178 0.000 0.803 129 L CB 0.202 42.206 42.059 -0.092 0.000 1.161 129 L HN 0.151 nan 8.230 nan 0.000 0.462 130 M N 1.339 120.853 119.600 -0.145 0.000 2.716 130 M HA 0.618 5.107 4.480 0.015 0.000 0.307 130 M C -0.378 175.708 176.300 -0.357 0.000 1.223 130 M CA -0.546 54.660 55.300 -0.156 0.000 0.871 130 M CB 1.594 34.165 32.600 -0.048 0.000 1.739 130 M HN 0.784 nan 8.290 nan 0.000 0.475 131 C N -0.818 118.241 119.300 -0.402 0.000 3.291 131 C HA 1.064 5.533 4.460 0.015 0.000 0.316 131 C C -0.779 174.030 174.990 -0.302 0.000 1.391 131 C CA -0.764 57.835 59.018 -0.698 0.000 1.394 131 C CB 1.395 28.253 27.740 -1.470 0.000 1.744 131 C HN 1.161 nan 8.230 nan 0.000 0.461 132 A N 0.027 122.751 122.820 -0.160 0.000 2.556 132 A HA 0.796 5.125 4.320 0.015 0.000 0.294 132 A C -1.977 175.782 177.584 0.292 0.000 1.091 132 A CA -0.431 51.691 52.037 0.143 0.000 0.704 132 A CB 1.248 20.427 19.000 0.297 0.000 1.300 132 A HN 1.564 nan 8.150 nan 0.000 0.406 133 Y N 0.677 121.072 120.300 0.159 0.000 2.356 133 Y HA 0.496 5.054 4.550 0.013 0.000 0.334 133 Y C -0.672 175.341 175.900 0.188 0.000 0.958 133 Y CA -0.582 57.649 58.100 0.218 0.000 1.196 133 Y CB 1.218 39.752 38.460 0.123 0.000 1.137 133 Y HN 0.670 nan 8.280 nan 0.000 0.485 134 C N 7.011 126.291 119.300 -0.033 0.000 2.250 134 C HA 0.454 4.923 4.460 0.015 0.000 0.319 134 C C 0.879 175.742 174.990 -0.210 0.000 1.124 134 C CA -0.541 58.419 59.018 -0.095 0.000 1.527 134 C CB -0.760 26.896 27.740 -0.140 0.000 2.001 134 C HN 0.930 nan 8.230 nan 0.000 0.435 135 V N 1.708 121.565 119.914 -0.095 0.000 3.054 135 V HA 0.069 4.197 4.120 0.015 0.000 0.227 135 V C 1.260 177.369 176.094 0.026 0.000 1.252 135 V CA 0.797 63.059 62.300 -0.062 0.000 1.279 135 V CB -0.435 31.397 31.823 0.016 0.000 1.118 135 V HN 0.720 nan 8.190 nan 0.000 0.504 136 T N 2.392 117.013 114.554 0.110 0.000 2.946 136 T HA 0.187 4.545 4.350 0.015 0.000 0.311 136 T C -0.204 174.549 174.700 0.088 0.000 1.063 136 T CA 0.696 62.877 62.100 0.136 0.000 1.139 136 T CB 0.294 69.303 68.868 0.235 0.000 0.994 136 T HN 0.419 nan 8.240 nan 0.000 0.547 137 E N 2.624 122.875 120.200 0.085 0.000 2.392 137 E HA 0.257 4.616 4.350 0.015 0.000 0.269 137 E C -1.853 174.777 176.600 0.052 0.000 0.924 137 E CA -2.354 54.072 56.400 0.043 0.000 0.784 137 E CB 1.640 31.365 29.700 0.041 0.000 1.292 137 E HN 0.217 nan 8.360 nan 0.000 0.447 138 P HA -0.142 nan 4.420 nan 0.000 0.217 138 P C 0.991 178.326 177.300 0.059 0.000 1.148 138 P CA 1.247 64.350 63.100 0.006 0.000 0.828 138 P CB 0.172 31.848 31.700 -0.041 0.000 0.783 139 G N -1.981 106.851 108.800 0.053 0.000 2.838 139 G HA2 0.388 4.357 3.960 0.015 0.000 0.210 139 G HA3 0.388 4.357 3.960 0.015 0.000 0.210 139 G C 0.215 175.159 174.900 0.074 0.000 1.153 139 G CA 0.585 45.721 45.100 0.060 0.000 0.778 139 G HN 0.491 nan 8.290 nan 0.000 0.539 140 A N -1.213 121.659 122.820 0.085 0.000 2.465 140 A HA 0.696 5.025 4.320 0.015 0.000 0.292 140 A C 0.346 177.994 177.584 0.106 0.000 1.041 140 A CA 0.339 52.430 52.037 0.090 0.000 0.718 140 A CB 1.153 20.203 19.000 0.084 0.000 1.266 140 A HN 0.538 nan 8.150 nan 0.000 0.403 141 G N -0.018 108.846 108.800 0.106 0.000 2.529 141 G HA2 0.263 4.232 3.960 0.015 0.000 0.193 141 G HA3 0.263 4.232 3.960 0.015 0.000 0.193 141 G C 1.302 176.247 174.900 0.076 0.000 1.230 141 G CA 1.155 46.324 45.100 0.116 0.000 0.668 141 G HN 0.703 nan 8.290 nan 0.000 0.665 142 S N 0.686 116.418 115.700 0.054 0.000 2.382 142 S HA -0.029 4.450 4.470 0.015 0.000 0.228 142 S C 0.845 175.471 174.600 0.043 0.000 1.027 142 S CA 1.042 59.258 58.200 0.026 0.000 0.991 142 S CB -0.089 63.123 63.200 0.020 0.000 0.823 142 S HN 0.384 nan 8.310 nan 0.000 0.469 143 D N 1.875 122.314 120.400 0.064 0.000 2.522 143 D HA 0.188 4.837 4.640 0.015 0.000 0.218 143 D C 1.133 177.489 176.300 0.092 0.000 1.149 143 D CA -0.234 53.817 54.000 0.085 0.000 0.981 143 D CB 0.737 41.585 40.800 0.081 0.000 1.041 143 D HN 0.096 nan 8.370 nan 0.000 0.518 144 V N 2.443 122.414 119.914 0.096 0.000 2.515 144 V HA -0.077 4.052 4.120 0.015 0.000 0.250 144 V C 1.849 177.943 176.094 -0.001 0.000 1.058 144 V CA 1.694 64.019 62.300 0.042 0.000 1.064 144 V CB -0.657 31.168 31.823 0.004 0.000 0.675 144 V HN 0.395 nan 8.190 nan 0.000 0.461 145 A N 0.625 123.532 122.820 0.145 0.000 2.209 145 A HA 0.291 4.620 4.320 0.015 0.000 0.212 145 A C 2.079 179.829 177.584 0.277 0.000 1.158 145 A CA 1.065 53.224 52.037 0.203 0.000 0.742 145 A CB -0.985 18.142 19.000 0.211 0.000 0.790 145 A HN 0.809 nan 8.150 nan 0.000 0.472 146 G N -0.828 108.076 108.800 0.173 0.000 3.088 146 G HA2 0.324 4.293 3.960 0.015 0.000 0.217 146 G HA3 0.324 4.293 3.960 0.015 0.000 0.217 146 G C 0.446 175.440 174.900 0.157 0.000 1.159 146 G CA -0.333 44.861 45.100 0.156 0.000 0.760 146 G HN 0.420 nan 8.290 nan 0.000 0.550 147 I N 0.878 121.551 120.570 0.172 0.000 2.775 147 I HA 0.031 4.210 4.170 0.015 0.000 0.290 147 I C 1.047 177.288 176.117 0.207 0.000 1.203 147 I CA 0.191 61.586 61.300 0.159 0.000 1.433 147 I CB 1.165 39.223 38.000 0.097 0.000 1.354 147 I HN -0.066 nan 8.210 nan 0.000 0.579 148 K N 3.284 123.760 120.400 0.126 0.000 2.402 148 K HA 0.162 4.491 4.320 0.015 0.000 0.203 148 K C 0.177 176.819 176.600 0.069 0.000 1.077 148 K CA 0.126 56.472 56.287 0.097 0.000 1.051 148 K CB 0.298 32.837 32.500 0.065 0.000 0.907 148 K HN 0.512 nan 8.250 nan 0.000 0.554 149 T N 3.104 117.692 114.554 0.056 0.000 2.867 149 T HA 0.054 4.412 4.350 0.015 0.000 0.297 149 T C 0.228 174.939 174.700 0.018 0.000 0.989 149 T CA 0.729 62.833 62.100 0.007 0.000 1.159 149 T CB 0.494 69.320 68.868 -0.070 0.000 0.928 149 T HN -0.036 nan 8.240 nan 0.000 0.538 150 K N 1.806 122.206 120.400 0.001 0.000 2.156 150 K HA 0.703 5.032 4.320 0.015 0.000 0.254 150 K C -0.598 175.998 176.600 -0.008 0.000 0.950 150 K CA -0.831 55.462 56.287 0.010 0.000 0.849 150 K CB 1.997 34.505 32.500 0.013 0.000 1.100 150 K HN 0.581 nan 8.250 nan 0.000 0.434 151 A N 2.758 125.602 122.820 0.040 0.000 2.335 151 A HA 0.374 4.703 4.320 0.015 0.000 0.304 151 A C -1.113 176.578 177.584 0.178 0.000 1.118 151 A CA -0.712 51.372 52.037 0.080 0.000 0.757 151 A CB 0.678 19.763 19.000 0.141 0.000 1.188 151 A HN 0.753 nan 8.150 nan 0.000 0.460 152 E N 1.998 122.289 120.200 0.151 0.000 2.191 152 E HA 0.239 4.598 4.350 0.015 0.000 0.263 152 E C -0.788 175.835 176.600 0.038 0.000 0.881 152 E CA -0.723 55.739 56.400 0.103 0.000 0.757 152 E CB 2.196 31.914 29.700 0.030 0.000 1.147 152 E HN 0.581 nan 8.360 nan 0.000 0.414 153 K N 3.299 123.659 120.400 -0.066 0.000 2.383 153 K HA 0.057 4.385 4.320 0.015 0.000 0.286 153 K C -0.529 175.927 176.600 -0.240 0.000 1.051 153 K CA 0.201 56.232 56.287 -0.427 0.000 0.974 153 K CB 0.513 32.755 32.500 -0.429 0.000 0.968 153 K HN 0.341 nan 8.250 nan 0.000 0.475 154 K N 4.125 124.376 120.400 -0.247 0.000 2.621 154 K HA 0.170 4.499 4.320 0.015 0.000 0.233 154 K C 0.125 176.647 176.600 -0.131 0.000 0.972 154 K CA 0.197 56.401 56.287 -0.137 0.000 0.988 154 K CB 0.789 33.237 32.500 -0.086 0.000 1.187 154 K HN 0.944 nan 8.250 nan 0.000 0.471 155 G N 4.027 112.758 108.800 -0.115 0.000 2.601 155 G HA2 -0.363 3.606 3.960 0.015 0.000 0.306 155 G HA3 -0.363 3.606 3.960 0.015 0.000 0.306 155 G C 0.410 175.247 174.900 -0.105 0.000 1.172 155 G CA 0.649 45.698 45.100 -0.085 0.000 0.966 155 G HN 0.663 nan 8.290 nan 0.000 0.542 156 D N 2.559 122.915 120.400 -0.073 0.000 2.368 156 D HA 0.353 5.002 4.640 0.015 0.000 0.218 156 D C 0.823 177.101 176.300 -0.037 0.000 1.112 156 D CA 0.953 54.925 54.000 -0.047 0.000 0.834 156 D CB 0.042 40.836 40.800 -0.011 0.000 0.953 156 D HN 0.712 nan 8.370 nan 0.000 0.505 157 E N -1.662 118.481 120.200 -0.096 0.000 2.446 157 E HA 0.331 4.690 4.350 0.015 0.000 0.276 157 E C -1.167 175.320 176.600 -0.189 0.000 0.969 157 E CA -0.971 55.406 56.400 -0.037 0.000 0.800 157 E CB 1.027 30.732 29.700 0.008 0.000 1.341 157 E HN -0.101 nan 8.360 nan 0.000 0.460 158 Y N 0.182 120.485 120.300 0.005 0.000 2.446 158 Y HA 0.416 4.975 4.550 0.015 0.000 0.338 158 Y C -0.153 175.676 175.900 -0.117 0.000 1.055 158 Y CA -1.096 56.981 58.100 -0.038 0.000 1.101 158 Y CB 1.685 40.124 38.460 -0.035 0.000 1.221 158 Y HN 0.359 nan 8.280 nan 0.000 0.460 159 I N 5.047 125.641 120.570 0.040 0.000 2.354 159 I HA 0.316 4.495 4.170 0.015 0.000 0.286 159 I C -0.549 175.539 176.117 -0.049 0.000 1.007 159 I CA -0.648 60.642 61.300 -0.017 0.000 1.167 159 I CB 0.622 38.614 38.000 -0.012 0.000 1.320 159 I HN 0.503 nan 8.210 nan 0.000 0.458 160 I N 6.500 127.006 120.570 -0.107 0.000 2.331 160 I HA 0.297 4.476 4.170 0.015 0.000 0.292 160 I C -0.198 175.900 176.117 -0.031 0.000 0.998 160 I CA -0.225 60.988 61.300 -0.146 0.000 1.267 160 I CB 0.865 38.667 38.000 -0.330 0.000 1.386 160 I HN 0.513 nan 8.210 nan 0.000 0.476 161 N N 4.020 122.707 118.700 -0.022 0.000 2.371 161 N HA 0.807 5.556 4.740 0.015 0.000 0.291 161 N C -0.495 175.033 175.510 0.029 0.000 1.053 161 N CA -0.451 52.617 53.050 0.030 0.000 0.870 161 N CB 2.317 40.814 38.487 0.017 0.000 1.503 161 N HN 0.875 nan 8.380 nan 0.000 0.485 162 G N 0.713 109.564 108.800 0.084 0.000 2.337 162 G HA2 0.254 4.223 3.960 0.015 0.000 0.298 162 G HA3 0.254 4.223 3.960 0.015 0.000 0.298 162 G C -2.309 172.683 174.900 0.154 0.000 1.335 162 G CA -0.881 44.264 45.100 0.075 0.000 0.875 162 G HN 0.476 nan 8.290 nan 0.000 0.579 163 Q N -0.049 119.810 119.800 0.098 0.000 2.347 163 Q HA 0.745 5.094 4.340 0.015 0.000 0.271 163 Q C -1.262 174.772 176.000 0.056 0.000 1.064 163 Q CA -1.236 54.615 55.803 0.081 0.000 0.800 163 Q CB 2.959 31.695 28.738 -0.004 0.000 1.304 163 Q HN 0.265 nan 8.270 nan 0.000 0.438 164 K N 1.946 122.384 120.400 0.063 0.000 2.259 164 K HA 0.655 4.984 4.320 0.015 0.000 0.249 164 K C -1.045 175.509 176.600 -0.077 0.000 0.942 164 K CA -0.925 55.373 56.287 0.018 0.000 0.816 164 K CB 2.071 34.608 32.500 0.063 0.000 1.155 164 K HN 0.733 nan 8.250 nan 0.000 0.428 165 M N 0.731 120.273 119.600 -0.097 0.000 2.518 165 M HA 0.326 4.814 4.480 0.015 0.000 0.300 165 M C -1.494 174.741 176.300 -0.108 0.000 1.175 165 M CA 0.082 55.202 55.300 -0.299 0.000 0.890 165 M CB 1.177 33.469 32.600 -0.512 0.000 1.710 165 M HN 0.645 nan 8.290 nan 0.000 0.453 166 W N 4.382 125.697 121.300 0.026 0.000 4.359 166 W HA -0.147 4.522 4.660 0.014 0.000 0.384 166 W C -0.868 175.689 176.519 0.062 0.000 1.485 166 W CA -0.505 56.867 57.345 0.044 0.000 0.802 166 W CB -1.739 27.756 29.460 0.059 0.000 2.645 166 W HN 0.402 nan 8.180 nan 0.000 1.286 167 I N 1.168 121.848 120.570 0.182 0.000 2.301 167 I HA 0.130 4.309 4.170 0.015 0.000 0.292 167 I C 1.253 177.460 176.117 0.149 0.000 1.046 167 I CA -0.261 61.127 61.300 0.148 0.000 1.282 167 I CB -0.144 37.884 38.000 0.047 0.000 1.409 167 I HN -0.115 nan 8.210 nan 0.000 0.484 168 T N 6.403 121.059 114.554 0.171 0.000 2.928 168 T HA 0.068 4.427 4.350 0.015 0.000 0.305 168 T C 1.016 175.790 174.700 0.123 0.000 1.035 168 T CA 0.191 62.379 62.100 0.148 0.000 1.145 168 T CB -0.115 68.833 68.868 0.134 0.000 0.963 168 T HN 0.708 nan 8.240 nan 0.000 0.545 169 N N 0.347 119.105 118.700 0.098 0.000 2.800 169 N HA -0.224 4.525 4.740 0.015 0.000 0.250 169 N C 1.550 177.092 175.510 0.053 0.000 1.078 169 N CA 0.263 53.340 53.050 0.044 0.000 0.804 169 N CB -1.106 37.419 38.487 0.063 0.000 1.135 169 N HN 0.831 nan 8.380 nan 0.000 0.565 170 G N 0.482 109.326 108.800 0.075 0.000 2.513 170 G HA2 -0.222 3.747 3.960 0.015 0.000 0.219 170 G HA3 -0.222 3.747 3.960 0.015 0.000 0.219 170 G C 1.185 176.150 174.900 0.110 0.000 1.160 170 G CA 1.362 46.521 45.100 0.097 0.000 0.767 170 G HN 0.475 nan 8.290 nan 0.000 0.571 171 G N -1.048 107.743 108.800 -0.016 0.000 3.502 171 G HA2 0.392 4.361 3.960 0.015 0.000 0.267 171 G HA3 0.392 4.361 3.960 0.015 0.000 0.267 171 G C 1.010 175.835 174.900 -0.126 0.000 1.090 171 G CA -0.065 45.005 45.100 -0.051 0.000 0.795 171 G HN 0.347 nan 8.290 nan 0.000 0.535 172 K N 0.003 120.308 120.400 -0.157 0.000 2.517 172 K HA 0.308 4.637 4.320 0.015 0.000 0.210 172 K C 0.596 177.098 176.600 -0.163 0.000 1.166 172 K CA -0.210 55.946 56.287 -0.218 0.000 1.030 172 K CB 1.601 33.831 32.500 -0.450 0.000 0.974 172 K HN 0.178 nan 8.250 nan 0.000 0.585 173 A N 1.653 124.372 122.820 -0.169 0.000 2.363 173 A HA 0.204 4.533 4.320 0.015 0.000 0.270 173 A C 1.017 178.363 177.584 -0.397 0.000 1.121 173 A CA -0.203 51.645 52.037 -0.314 0.000 0.800 173 A CB 0.383 19.169 19.000 -0.358 0.000 1.052 173 A HN 0.224 nan 8.150 nan 0.000 0.493 174 N N 1.738 120.213 118.700 -0.376 0.000 2.171 174 N HA 0.004 4.753 4.740 0.015 0.000 0.184 174 N C 0.355 175.776 175.510 -0.148 0.000 1.021 174 N CA 1.645 54.579 53.050 -0.194 0.000 0.854 174 N CB 0.007 38.470 38.487 -0.040 0.000 0.994 174 N HN 0.787 nan 8.380 nan 0.000 0.426 175 W N -1.482 119.644 121.300 -0.289 0.000 3.062 175 W HA 0.452 5.121 4.660 0.014 0.000 0.336 175 W C -1.735 174.559 176.519 -0.374 0.000 1.224 175 W CA -0.906 56.248 57.345 -0.318 0.000 1.159 175 W CB 0.105 29.470 29.460 -0.158 0.000 1.454 175 W HN -0.269 nan 8.180 nan 0.000 0.569 176 Y N 1.321 121.815 120.300 0.323 0.000 2.462 176 Y HA 0.467 5.027 4.550 0.015 0.000 0.346 176 Y C -0.609 175.489 175.900 0.330 0.000 0.976 176 Y CA -1.621 56.611 58.100 0.220 0.000 1.044 176 Y CB 1.990 40.541 38.460 0.151 0.000 1.230 176 Y HN 0.318 nan 8.280 nan 0.000 0.455 177 F N 5.034 125.187 119.950 0.339 0.000 2.404 177 F HA 0.642 5.177 4.527 0.013 0.000 0.345 177 F C -1.279 174.503 175.800 -0.031 0.000 1.110 177 F CA -0.733 57.361 58.000 0.156 0.000 1.130 177 F CB 0.589 39.665 39.000 0.128 0.000 1.129 177 F HN 0.379 nan 8.300 nan 0.000 0.500 178 L N 8.619 129.221 121.223 -1.035 0.000 2.439 178 L HA 0.520 4.869 4.340 0.015 0.000 0.270 178 L C -2.072 174.276 176.870 -0.869 0.000 0.972 178 L CA -0.853 53.535 54.840 -0.754 0.000 0.836 178 L CB 1.573 43.342 42.059 -0.484 0.000 1.255 178 L HN 0.751 nan 8.230 nan 0.000 0.404 179 L N 4.910 125.761 121.223 -0.620 0.000 2.287 179 L HA 0.838 5.187 4.340 0.015 0.000 0.287 179 L C -0.332 176.471 176.870 -0.112 0.000 1.022 179 L CA 0.125 54.771 54.840 -0.325 0.000 0.814 179 L CB 1.406 43.335 42.059 -0.215 0.000 1.217 179 L HN 0.799 nan 8.230 nan 0.000 0.420 180 A N 4.969 127.825 122.820 0.060 0.000 2.515 180 A HA 0.713 5.042 4.320 0.015 0.000 0.296 180 A C -0.960 176.801 177.584 0.295 0.000 1.094 180 A CA -0.859 51.260 52.037 0.135 0.000 0.718 180 A CB 1.227 20.257 19.000 0.049 0.000 1.307 180 A HN 0.689 nan 8.150 nan 0.000 0.408 181 R N 0.890 121.524 120.500 0.222 0.000 2.216 181 R HA 0.347 4.696 4.340 0.015 0.000 0.332 181 R C 0.433 176.709 176.300 -0.041 0.000 1.056 181 R CA 0.599 56.683 56.100 -0.026 0.000 0.901 181 R CB 0.529 30.770 30.300 -0.098 0.000 1.039 181 R HN 0.792 nan 8.270 nan 0.000 0.456 182 S N 1.603 117.252 115.700 -0.085 0.000 2.524 182 S HA 0.023 4.502 4.470 0.015 0.000 0.215 182 S C 0.122 174.702 174.600 -0.034 0.000 0.986 182 S CA -0.322 57.880 58.200 0.003 0.000 0.911 182 S CB 0.358 63.579 63.200 0.034 0.000 0.805 182 S HN 0.634 nan 8.310 nan 0.000 0.501 183 D N 2.365 122.688 120.400 -0.129 0.000 2.425 183 D HA 0.374 5.023 4.640 0.015 0.000 0.240 183 D C -1.963 174.267 176.300 -0.117 0.000 1.080 183 D CA -2.247 51.687 54.000 -0.111 0.000 0.836 183 D CB 2.232 42.951 40.800 -0.134 0.000 1.125 183 D HN -0.035 nan 8.370 nan 0.000 0.525 184 P HA -0.023 nan 4.420 nan 0.000 0.225 184 P C 0.228 177.498 177.300 -0.050 0.000 1.156 184 P CA 0.100 63.170 63.100 -0.050 0.000 0.787 184 P CB 0.259 31.944 31.700 -0.026 0.000 0.802 185 D N 1.993 122.361 120.400 -0.055 0.000 2.451 185 D HA -0.021 4.628 4.640 0.015 0.000 0.254 185 D C -1.062 175.205 176.300 -0.054 0.000 1.204 185 D CA -1.773 52.200 54.000 -0.046 0.000 0.896 185 D CB 0.674 41.449 40.800 -0.042 0.000 1.136 185 D HN 0.085 nan 8.370 nan 0.000 0.499 186 P HA -0.143 nan 4.420 nan 0.000 0.220 186 P C 0.544 177.829 177.300 -0.026 0.000 1.148 186 P CA 0.989 64.074 63.100 -0.026 0.000 0.803 186 P CB 0.329 32.023 31.700 -0.010 0.000 0.782 187 K N -0.353 120.030 120.400 -0.027 0.000 2.444 187 K HA 0.249 4.577 4.320 0.015 0.000 0.193 187 K C 0.941 177.519 176.600 -0.037 0.000 1.024 187 K CA -0.074 56.199 56.287 -0.025 0.000 1.077 187 K CB -0.438 32.051 32.500 -0.018 0.000 0.833 187 K HN 0.080 nan 8.250 nan 0.000 0.517 188 A N 2.868 125.655 122.820 -0.056 0.000 2.440 188 A HA 0.270 4.599 4.320 0.015 0.000 0.251 188 A C -2.141 175.396 177.584 -0.079 0.000 1.089 188 A CA -1.206 50.787 52.037 -0.073 0.000 0.779 188 A CB -0.316 18.622 19.000 -0.103 0.000 1.022 188 A HN 0.031 nan 8.150 nan 0.000 0.492 189 P HA 0.229 nan 4.420 nan 0.000 0.275 189 P C 0.836 178.083 177.300 -0.089 0.000 1.228 189 P CA 0.347 63.405 63.100 -0.071 0.000 0.786 189 P CB 1.121 32.787 31.700 -0.057 0.000 0.927 190 A N 3.281 126.025 122.820 -0.126 0.000 1.927 190 A HA -0.237 4.092 4.320 0.015 0.000 0.220 190 A C 2.155 179.640 177.584 -0.165 0.000 1.185 190 A CA 2.602 54.521 52.037 -0.196 0.000 0.639 190 A CB -1.809 16.730 19.000 -0.769 0.000 0.820 190 A HN 0.685 nan 8.150 nan 0.000 0.451 191 S N -0.293 115.306 115.700 -0.169 0.000 2.537 191 S HA -0.103 4.376 4.470 0.015 0.000 0.240 191 S C 1.105 175.751 174.600 0.075 0.000 0.981 191 S CA 1.365 59.570 58.200 0.009 0.000 0.948 191 S CB -0.248 62.955 63.200 0.006 0.000 0.759 191 S HN 0.842 nan 8.310 nan 0.000 0.531 192 K N -1.244 119.176 120.400 0.034 0.000 2.582 192 K HA 0.633 4.962 4.320 0.015 0.000 0.204 192 K C 0.991 177.559 176.600 -0.053 0.000 1.221 192 K CA 0.291 56.587 56.287 0.015 0.000 1.048 192 K CB -0.000 32.496 32.500 -0.006 0.000 1.011 192 K HN 0.154 nan 8.250 nan 0.000 0.597 193 A N 0.450 123.187 122.820 -0.139 0.000 2.195 193 A HA 0.424 4.753 4.320 0.015 0.000 0.210 193 A C -0.262 176.911 177.584 -0.685 0.000 1.165 193 A CA 0.084 51.842 52.037 -0.464 0.000 0.806 193 A CB -0.254 18.314 19.000 -0.720 0.000 0.847 193 A HN 0.214 nan 8.150 nan 0.000 0.482 194 F N -1.354 118.625 119.950 0.049 0.000 2.579 194 F HA 0.617 5.152 4.527 0.014 0.000 0.324 194 F C 0.169 175.952 175.800 -0.030 0.000 1.058 194 F CA -0.630 57.396 58.000 0.042 0.000 0.944 194 F CB 2.069 41.141 39.000 0.119 0.000 1.245 194 F HN -0.263 nan 8.300 nan 0.000 0.477 195 T N 0.363 114.966 114.554 0.081 0.000 2.886 195 T HA 0.612 4.971 4.350 0.015 0.000 0.292 195 T C -0.293 174.194 174.700 -0.356 0.000 1.012 195 T CA -0.924 61.033 62.100 -0.237 0.000 0.982 195 T CB 1.765 70.322 68.868 -0.520 0.000 1.018 195 T HN 0.897 nan 8.240 nan 0.000 0.451 196 G N 1.571 110.131 108.800 -0.400 0.000 2.332 196 G HA2 0.670 4.639 3.960 0.015 0.000 0.310 196 G HA3 0.670 4.639 3.960 0.015 0.000 0.310 196 G C -1.239 173.315 174.900 -0.577 0.000 1.123 196 G CA -0.381 44.503 45.100 -0.359 0.000 0.873 196 G HN 0.505 nan 8.290 nan 0.000 0.460 197 F N 0.406 120.074 119.950 -0.469 0.000 2.577 197 F HA 0.516 5.051 4.527 0.014 0.000 0.318 197 F C 0.187 175.829 175.800 -0.264 0.000 1.065 197 F CA -0.919 56.890 58.000 -0.319 0.000 0.929 197 F CB 2.357 41.164 39.000 -0.321 0.000 1.237 197 F HN 0.212 nan 8.300 nan 0.000 0.468 198 I N 3.169 123.747 120.570 0.014 0.000 2.297 198 I HA 0.400 4.579 4.170 0.015 0.000 0.291 198 I C -0.979 175.088 176.117 -0.083 0.000 1.033 198 I CA -0.633 60.586 61.300 -0.135 0.000 1.253 198 I CB 0.928 38.568 38.000 -0.600 0.000 1.396 198 I HN 0.167 nan 8.210 nan 0.000 0.476 199 V N 6.262 126.208 119.914 0.053 0.000 2.409 199 V HA 0.258 4.387 4.120 0.015 0.000 0.291 199 V C 0.164 176.370 176.094 0.186 0.000 1.020 199 V CA -0.878 61.495 62.300 0.122 0.000 0.848 199 V CB 1.527 33.446 31.823 0.161 0.000 0.990 199 V HN 0.629 nan 8.190 nan 0.000 0.430 200 E N 3.152 123.438 120.200 0.143 0.000 2.316 200 E HA 0.279 4.638 4.350 0.015 0.000 0.275 200 E C 1.015 177.682 176.600 0.110 0.000 1.029 200 E CA 0.121 56.609 56.400 0.146 0.000 0.871 200 E CB 1.712 31.512 29.700 0.165 0.000 1.022 200 E HN 0.759 nan 8.360 nan 0.000 0.418 201 A N 3.812 126.616 122.820 -0.028 0.000 2.019 201 A HA -0.208 4.121 4.320 0.015 0.000 0.219 201 A C 1.553 179.166 177.584 0.048 0.000 1.164 201 A CA 1.764 53.787 52.037 -0.023 0.000 0.644 201 A CB -0.335 18.498 19.000 -0.278 0.000 0.805 201 A HN 0.666 nan 8.150 nan 0.000 0.449 202 D N -0.781 119.641 120.400 0.036 0.000 2.349 202 D HA -0.006 4.643 4.640 0.015 0.000 0.224 202 D C 0.190 176.515 176.300 0.041 0.000 1.029 202 D CA 0.650 54.668 54.000 0.031 0.000 0.879 202 D CB -1.140 39.675 40.800 0.025 0.000 0.906 202 D HN 0.181 nan 8.370 nan 0.000 0.528 203 T N 2.867 117.460 114.554 0.065 0.000 2.867 203 T HA 0.185 4.544 4.350 0.015 0.000 0.297 203 T C -2.359 172.365 174.700 0.041 0.000 0.989 203 T CA -0.876 61.261 62.100 0.063 0.000 1.159 203 T CB 0.865 69.788 68.868 0.092 0.000 0.928 203 T HN 0.079 nan 8.240 nan 0.000 0.538 204 P HA 0.215 nan 4.420 nan 0.000 0.262 204 P C 1.073 178.378 177.300 0.009 0.000 1.182 204 P CA 0.787 63.893 63.100 0.010 0.000 0.761 204 P CB 0.232 31.937 31.700 0.008 0.000 0.795 205 G N 1.522 110.314 108.800 -0.014 0.000 2.218 205 G HA2 -0.188 3.781 3.960 0.015 0.000 0.216 205 G HA3 -0.188 3.781 3.960 0.015 0.000 0.216 205 G C 0.016 174.867 174.900 -0.082 0.000 0.994 205 G CA -0.011 45.074 45.100 -0.025 0.000 0.637 205 G HN 0.754 nan 8.290 nan 0.000 0.505 206 V N 0.208 120.057 119.914 -0.107 0.000 2.385 206 V HA 0.753 4.881 4.120 0.015 0.000 0.269 206 V C -0.253 175.694 176.094 -0.245 0.000 1.043 206 V CA -0.706 61.417 62.300 -0.295 0.000 0.906 206 V CB 1.491 33.173 31.823 -0.235 0.000 0.995 206 V HN 0.260 nan 8.190 nan 0.000 0.467 207 Q N 6.320 125.931 119.800 -0.315 0.000 2.400 207 Q HA 0.526 4.875 4.340 0.015 0.000 0.255 207 Q C -0.379 175.478 176.000 -0.237 0.000 1.008 207 Q CA -0.324 55.351 55.803 -0.213 0.000 0.841 207 Q CB 2.057 30.695 28.738 -0.166 0.000 1.220 207 Q HN 0.862 nan 8.270 nan 0.000 0.474 208 I N 1.778 122.246 120.570 -0.171 0.000 2.471 208 I HA 0.134 4.313 4.170 0.015 0.000 0.286 208 I C 1.165 177.207 176.117 -0.126 0.000 1.079 208 I CA 0.004 61.216 61.300 -0.146 0.000 1.398 208 I CB 0.814 38.766 38.000 -0.080 0.000 1.403 208 I HN 0.552 nan 8.210 nan 0.000 0.530 209 G N 5.988 114.707 108.800 -0.135 0.000 2.508 209 G HA2 0.332 4.301 3.960 0.015 0.000 0.278 209 G HA3 0.332 4.301 3.960 0.015 0.000 0.278 209 G C -0.057 174.791 174.900 -0.088 0.000 1.389 209 G CA -0.752 44.278 45.100 -0.117 0.000 1.050 209 G HN 0.766 nan 8.290 nan 0.000 0.522 210 R N -0.652 119.801 120.500 -0.078 0.000 2.637 210 R HA 0.380 4.729 4.340 0.015 0.000 0.269 210 R C 0.091 176.366 176.300 -0.041 0.000 1.089 210 R CA -0.692 55.376 56.100 -0.053 0.000 1.177 210 R CB 0.740 31.015 30.300 -0.043 0.000 1.091 210 R HN 0.351 nan 8.270 nan 0.000 0.540 211 K N 1.626 122.014 120.400 -0.020 0.000 2.383 211 K HA 0.003 4.332 4.320 0.015 0.000 0.286 211 K C -0.627 175.989 176.600 0.028 0.000 1.051 211 K CA -0.164 56.126 56.287 0.005 0.000 0.974 211 K CB 0.677 33.185 32.500 0.014 0.000 0.968 211 K HN 0.494 nan 8.250 nan 0.000 0.475 212 E N 3.999 124.236 120.200 0.061 0.000 2.338 212 E HA 0.121 4.480 4.350 0.015 0.000 0.272 212 E C 0.038 176.710 176.600 0.120 0.000 1.029 212 E CA -0.420 56.049 56.400 0.115 0.000 0.872 212 E CB 0.859 30.703 29.700 0.240 0.000 1.015 212 E HN 0.438 nan 8.360 nan 0.000 0.417 213 I N 3.777 124.408 120.570 0.102 0.000 2.307 213 I HA 0.201 4.380 4.170 0.015 0.000 0.289 213 I C 0.288 176.444 176.117 0.065 0.000 1.021 213 I CA -0.594 60.748 61.300 0.070 0.000 1.224 213 I CB 0.025 38.051 38.000 0.045 0.000 1.376 213 I HN 0.200 nan 8.210 nan 0.000 0.470 214 N N 5.573 124.297 118.700 0.039 0.000 2.592 214 N HA 0.406 5.155 4.740 0.015 0.000 0.292 214 N C 0.874 176.365 175.510 -0.032 0.000 1.260 214 N CA -0.784 52.261 53.050 -0.009 0.000 0.910 214 N CB 1.411 39.870 38.487 -0.048 0.000 1.257 214 N HN 0.507 nan 8.380 nan 0.000 0.569 215 M N -0.157 119.405 119.600 -0.064 0.000 2.132 215 M HA 0.052 4.540 4.480 0.015 0.000 0.263 215 M C 0.654 176.913 176.300 -0.068 0.000 1.065 215 M CA 1.535 56.795 55.300 -0.066 0.000 1.122 215 M CB -0.014 32.538 32.600 -0.080 0.000 1.365 215 M HN 0.643 nan 8.290 nan 0.000 0.411 216 G N -1.786 106.963 108.800 -0.085 0.000 3.015 216 G HA2 0.371 4.340 3.960 0.015 0.000 0.281 216 G HA3 0.371 4.340 3.960 0.015 0.000 0.281 216 G C -0.995 173.865 174.900 -0.066 0.000 1.386 216 G CA -0.576 44.477 45.100 -0.078 0.000 0.959 216 G HN 0.425 nan 8.290 nan 0.000 0.522 217 Q N -0.856 118.914 119.800 -0.051 0.000 2.411 217 Q HA -0.222 4.127 4.340 0.015 0.000 0.305 217 Q C 1.713 177.719 176.000 0.010 0.000 1.273 217 Q CA 0.493 56.283 55.803 -0.022 0.000 0.895 217 Q CB -0.665 28.047 28.738 -0.043 0.000 1.198 217 Q HN 0.584 nan 8.270 nan 0.000 0.470 218 R N -0.324 120.184 120.500 0.014 0.000 2.127 218 R HA -0.182 4.167 4.340 0.015 0.000 0.238 218 R C 2.439 178.784 176.300 0.074 0.000 1.134 218 R CA 1.807 57.930 56.100 0.038 0.000 0.975 218 R CB -0.355 29.962 30.300 0.029 0.000 0.865 218 R HN 0.766 nan 8.270 nan 0.000 0.447 219 C N -0.864 118.483 119.300 0.078 0.000 2.522 219 C HA 0.171 4.640 4.460 0.015 0.000 0.271 219 C C 1.385 176.453 174.990 0.131 0.000 1.425 219 C CA -0.927 58.153 59.018 0.104 0.000 1.751 219 C CB -0.634 27.142 27.740 0.060 0.000 1.775 219 C HN 0.156 nan 8.230 nan 0.000 0.557 220 S N 1.243 117.014 115.700 0.118 0.000 2.565 220 S HA 0.257 4.736 4.470 0.015 0.000 0.276 220 S C -0.630 174.087 174.600 0.196 0.000 1.326 220 S CA -0.108 58.196 58.200 0.174 0.000 1.045 220 S CB 0.345 63.619 63.200 0.123 0.000 0.918 220 S HN 0.654 nan 8.310 nan 0.000 0.505 221 D N 2.433 122.972 120.400 0.232 0.000 2.347 221 D HA 0.385 5.034 4.640 0.015 0.000 0.235 221 D C -0.959 175.397 176.300 0.093 0.000 1.149 221 D CA -0.025 54.028 54.000 0.088 0.000 0.850 221 D CB 0.660 41.373 40.800 -0.145 0.000 1.061 221 D HN 0.407 nan 8.370 nan 0.000 0.487 222 T N 4.571 119.187 114.554 0.104 0.000 2.840 222 T HA 0.576 4.935 4.350 0.015 0.000 0.287 222 T C -0.292 174.471 174.700 0.105 0.000 0.991 222 T CA -0.836 61.355 62.100 0.152 0.000 0.964 222 T CB 1.081 70.094 68.868 0.242 0.000 0.954 222 T HN 0.307 nan 8.240 nan 0.000 0.438 223 R N 0.916 121.448 120.500 0.053 0.000 2.739 223 R HA 0.727 5.076 4.340 0.015 0.000 0.271 223 R C -0.124 176.110 176.300 -0.110 0.000 1.010 223 R CA -1.281 54.794 56.100 -0.041 0.000 0.897 223 R CB 1.873 32.139 30.300 -0.057 0.000 1.236 223 R HN 0.699 nan 8.270 nan 0.000 0.466 224 G N 1.058 109.742 108.800 -0.194 0.000 2.451 224 G HA2 0.657 4.626 3.960 0.015 0.000 0.303 224 G HA3 0.657 4.626 3.960 0.015 0.000 0.303 224 G C -0.491 174.288 174.900 -0.201 0.000 1.166 224 G CA -0.566 44.395 45.100 -0.232 0.000 0.884 224 G HN 0.389 nan 8.290 nan 0.000 0.514 225 I N 0.060 120.506 120.570 -0.206 0.000 2.619 225 I HA 0.347 4.525 4.170 0.015 0.000 0.292 225 I C -0.610 175.323 176.117 -0.307 0.000 1.100 225 I CA -1.023 60.089 61.300 -0.314 0.000 1.043 225 I CB 2.506 40.232 38.000 -0.458 0.000 1.239 225 I HN 0.145 nan 8.210 nan 0.000 0.420 226 V N 5.090 124.768 119.914 -0.393 0.000 2.483 226 V HA 0.464 4.593 4.120 0.015 0.000 0.295 226 V C -0.900 174.895 176.094 -0.498 0.000 1.035 226 V CA -0.479 61.659 62.300 -0.270 0.000 0.896 226 V CB 1.712 33.438 31.823 -0.161 0.000 0.986 226 V HN 0.397 nan 8.190 nan 0.000 0.447 227 F N 2.499 122.395 119.950 -0.090 0.000 2.403 227 F HA 0.496 5.032 4.527 0.015 0.000 0.355 227 F C 0.489 176.250 175.800 -0.065 0.000 1.119 227 F CA -0.531 57.420 58.000 -0.083 0.000 1.007 227 F CB 1.334 40.272 39.000 -0.104 0.000 1.194 227 F HN 0.450 nan 8.300 nan 0.000 0.443 228 E N 3.367 123.597 120.200 0.049 0.000 2.141 228 E HA 0.182 4.541 4.350 0.015 0.000 0.259 228 E C -0.988 175.628 176.600 0.026 0.000 0.883 228 E CA -0.637 55.777 56.400 0.024 0.000 0.744 228 E CB 0.971 30.663 29.700 -0.013 0.000 1.150 228 E HN 0.495 nan 8.360 nan 0.000 0.420 229 D N 1.279 121.696 120.400 0.027 0.000 2.686 229 D HA -0.151 4.498 4.640 0.015 0.000 0.235 229 D C -0.416 175.896 176.300 0.019 0.000 1.160 229 D CA 0.636 54.645 54.000 0.014 0.000 0.645 229 D CB -1.003 39.800 40.800 0.004 0.000 1.039 229 D HN 0.158 nan 8.370 nan 0.000 0.423 230 V N 0.824 120.761 119.914 0.039 0.000 2.508 230 V HA 0.061 4.190 4.120 0.015 0.000 0.281 230 V C 1.267 177.359 176.094 -0.003 0.000 1.041 230 V CA 0.076 62.404 62.300 0.046 0.000 1.016 230 V CB 0.954 32.861 31.823 0.140 0.000 0.984 230 V HN 0.050 nan 8.190 nan 0.000 0.478 231 R N 3.757 124.260 120.500 0.006 0.000 2.202 231 R HA 0.573 4.922 4.340 0.015 0.000 0.334 231 R C -0.745 175.560 176.300 0.008 0.000 1.036 231 R CA -0.329 55.772 56.100 0.002 0.000 0.878 231 R CB 1.616 31.922 30.300 0.010 0.000 1.067 231 R HN 0.508 nan 8.270 nan 0.000 0.457 232 V N 5.546 125.461 119.914 0.001 0.000 2.487 232 V HA 0.454 4.583 4.120 0.015 0.000 0.298 232 V C -2.300 173.875 176.094 0.135 0.000 1.028 232 V CA -2.867 59.450 62.300 0.028 0.000 0.860 232 V CB 2.113 33.867 31.823 -0.114 0.000 0.991 232 V HN 0.627 nan 8.190 nan 0.000 0.427 233 P HA 0.138 nan 4.420 nan 0.000 0.268 233 P C 0.004 177.449 177.300 0.241 0.000 1.204 233 P CA -0.194 62.996 63.100 0.150 0.000 0.768 233 P CB 0.633 32.399 31.700 0.110 0.000 0.842 234 K N 2.540 123.095 120.400 0.258 0.000 2.281 234 K HA -0.183 4.146 4.320 0.015 0.000 0.203 234 K C 1.122 177.848 176.600 0.209 0.000 1.046 234 K CA 1.585 58.080 56.287 0.346 0.000 0.938 234 K CB -0.645 32.016 32.500 0.269 0.000 0.737 234 K HN 0.389 nan 8.250 nan 0.000 0.458 235 E N 0.786 121.073 120.200 0.146 0.000 2.485 235 E HA -0.067 4.292 4.350 0.015 0.000 0.194 235 E C 0.206 176.865 176.600 0.099 0.000 1.098 235 E CA 0.365 56.826 56.400 0.101 0.000 0.878 235 E CB -0.436 29.312 29.700 0.080 0.000 0.939 235 E HN 0.583 nan 8.360 nan 0.000 0.503 236 N N 0.552 119.330 118.700 0.131 0.000 2.187 236 N HA 0.094 4.843 4.740 0.015 0.000 0.212 236 N C -0.408 175.133 175.510 0.052 0.000 1.152 236 N CA -0.156 52.954 53.050 0.101 0.000 0.872 236 N CB 1.135 39.698 38.487 0.127 0.000 1.025 236 N HN -0.089 nan 8.380 nan 0.000 0.514 237 V N 1.518 121.424 119.914 -0.013 0.000 2.732 237 V HA 0.102 4.231 4.120 0.015 0.000 0.297 237 V C 1.346 177.337 176.094 -0.171 0.000 1.060 237 V CA 0.015 62.151 62.300 -0.274 0.000 1.038 237 V CB 2.040 33.683 31.823 -0.299 0.000 1.003 237 V HN 0.192 nan 8.190 nan 0.000 0.481 238 L N 2.048 123.153 121.223 -0.197 0.000 2.262 238 L HA 0.046 4.394 4.340 0.015 0.000 0.197 238 L C 1.991 178.828 176.870 -0.056 0.000 1.073 238 L CA 1.029 55.820 54.840 -0.081 0.000 0.800 238 L CB 0.058 42.106 42.059 -0.018 0.000 0.987 238 L HN 0.806 nan 8.230 nan 0.000 0.470 239 T N -1.551 112.965 114.554 -0.064 0.000 2.964 239 T HA 0.406 4.765 4.350 0.015 0.000 0.249 239 T C 0.285 174.963 174.700 -0.038 0.000 1.000 239 T CA 0.565 62.646 62.100 -0.033 0.000 0.992 239 T CB 1.416 70.274 68.868 -0.016 0.000 1.087 239 T HN 0.444 nan 8.240 nan 0.000 0.489 240 G N 0.955 109.709 108.800 -0.076 0.000 2.350 240 G HA2 0.235 4.204 3.960 0.015 0.000 0.304 240 G HA3 0.235 4.204 3.960 0.015 0.000 0.304 240 G C -1.760 173.073 174.900 -0.113 0.000 1.421 240 G CA -1.005 44.053 45.100 -0.070 0.000 0.934 240 G HN 0.134 nan 8.290 nan 0.000 0.632 241 E N 0.017 120.166 120.200 -0.085 0.000 2.328 241 E HA 0.420 4.779 4.350 0.015 0.000 0.265 241 E C 1.369 177.946 176.600 -0.038 0.000 1.057 241 E CA 1.521 57.871 56.400 -0.084 0.000 0.916 241 E CB -0.001 29.709 29.700 0.017 0.000 0.993 241 E HN 2.010 nan 8.360 nan 0.000 0.446 242 G N 3.207 111.985 108.800 -0.038 0.000 2.307 242 G HA2 -0.290 3.679 3.960 0.015 0.000 0.210 242 G HA3 -0.290 3.679 3.960 0.015 0.000 0.210 242 G C 0.797 175.735 174.900 0.062 0.000 1.005 242 G CA 0.030 45.137 45.100 0.012 0.000 0.634 242 G HN 0.714 nan 8.290 nan 0.000 0.496 243 A N 1.278 124.119 122.820 0.034 0.000 2.291 243 A HA 0.588 4.917 4.320 0.015 0.000 0.220 243 A C 2.235 179.872 177.584 0.088 0.000 1.262 243 A CA 1.609 53.682 52.037 0.060 0.000 0.867 243 A CB -0.670 18.342 19.000 0.020 0.000 0.888 243 A HN 1.482 nan 8.150 nan 0.000 0.487 244 G N -0.676 108.198 108.800 0.124 0.000 2.394 244 G HA2 -0.158 3.810 3.960 0.015 0.000 0.215 244 G HA3 -0.158 3.810 3.960 0.015 0.000 0.215 244 G C 1.288 176.305 174.900 0.196 0.000 1.165 244 G CA 1.020 46.213 45.100 0.154 0.000 0.784 244 G HN 0.485 nan 8.290 nan 0.000 0.535 245 F N 1.746 121.776 119.950 0.134 0.000 2.075 245 F HA -0.018 4.515 4.527 0.011 0.000 0.297 245 F C 2.701 178.537 175.800 0.060 0.000 1.113 245 F CA 2.112 60.158 58.000 0.077 0.000 1.218 245 F CB 0.005 39.093 39.000 0.147 0.000 0.984 245 F HN 0.069 nan 8.300 nan 0.000 0.472 246 K N 1.012 121.557 120.400 0.243 0.000 2.063 246 K HA -0.215 4.114 4.320 0.015 0.000 0.208 246 K C 2.080 178.685 176.600 0.008 0.000 1.048 246 K CA 2.182 58.548 56.287 0.132 0.000 0.928 246 K CB -0.710 31.874 32.500 0.139 0.000 0.713 246 K HN 0.438 nan 8.250 nan 0.000 0.442 247 I N 1.200 121.768 120.570 -0.004 0.000 2.252 247 I HA -0.233 3.946 4.170 0.015 0.000 0.245 247 I C 2.659 178.669 176.117 -0.179 0.000 1.102 247 I CA 1.052 62.310 61.300 -0.071 0.000 1.385 247 I CB -0.451 37.530 38.000 -0.032 0.000 1.064 247 I HN 0.223 nan 8.210 nan 0.000 0.414 248 A N 1.063 123.771 122.820 -0.187 0.000 1.865 248 A HA -0.225 4.104 4.320 0.015 0.000 0.217 248 A C 2.354 179.657 177.584 -0.468 0.000 1.191 248 A CA 1.603 53.443 52.037 -0.327 0.000 0.623 248 A CB -0.476 18.352 19.000 -0.287 0.000 0.826 248 A HN 0.262 nan 8.150 nan 0.000 0.444 249 M N -0.539 118.891 119.600 -0.283 0.000 2.086 249 M HA -0.112 4.377 4.480 0.015 0.000 0.261 249 M C 2.346 178.619 176.300 -0.045 0.000 1.067 249 M CA 1.620 56.876 55.300 -0.073 0.000 1.116 249 M CB -2.019 30.559 32.600 -0.037 0.000 1.348 249 M HN 0.482 nan 8.290 nan 0.000 0.407 250 G N -0.495 108.254 108.800 -0.084 0.000 2.432 250 G HA2 -0.178 3.791 3.960 0.015 0.000 0.219 250 G HA3 -0.178 3.791 3.960 0.015 0.000 0.219 250 G C 1.549 176.381 174.900 -0.114 0.000 1.135 250 G CA 1.460 46.525 45.100 -0.060 0.000 0.767 250 G HN 0.430 nan 8.290 nan 0.000 0.550 251 T N 1.148 115.552 114.554 -0.251 0.000 2.777 251 T HA -0.043 4.316 4.350 0.015 0.000 0.266 251 T C 1.994 176.514 174.700 -0.300 0.000 1.040 251 T CA 0.865 62.757 62.100 -0.347 0.000 1.141 251 T CB -0.303 68.249 68.868 -0.526 0.000 0.868 251 T HN 0.212 nan 8.240 nan 0.000 0.444 252 F N 2.059 121.939 119.950 -0.117 0.000 2.216 252 F HA -0.038 4.501 4.527 0.020 0.000 0.300 252 F C 2.165 177.925 175.800 -0.067 0.000 1.085 252 F CA 0.416 58.352 58.000 -0.108 0.000 1.326 252 F CB -0.741 38.212 39.000 -0.078 0.000 1.027 252 F HN 0.122 nan 8.300 nan 0.000 0.497 253 D N 0.018 120.486 120.400 0.113 0.000 2.219 253 D HA -0.098 4.551 4.640 0.015 0.000 0.205 253 D C 1.945 178.270 176.300 0.041 0.000 0.970 253 D CA 1.063 55.114 54.000 0.084 0.000 0.851 253 D CB -0.187 40.659 40.800 0.077 0.000 0.943 253 D HN 0.296 nan 8.370 nan 0.000 0.488 254 K N -0.864 119.530 120.400 -0.010 0.000 2.356 254 K HA 0.105 4.434 4.320 0.015 0.000 0.195 254 K C 1.576 178.123 176.600 -0.089 0.000 1.037 254 K CA 0.432 56.687 56.287 -0.053 0.000 1.014 254 K CB 0.590 33.043 32.500 -0.078 0.000 0.815 254 K HN -0.102 nan 8.250 nan 0.000 0.507 255 T N -0.034 114.478 114.554 -0.071 0.000 2.990 255 T HA 0.097 4.456 4.350 0.015 0.000 0.249 255 T C 1.561 176.238 174.700 -0.038 0.000 1.039 255 T CA 0.261 62.304 62.100 -0.095 0.000 1.036 255 T CB 0.255 69.030 68.868 -0.155 0.000 0.994 255 T HN -0.016 nan 8.240 nan 0.000 0.489 256 R N 1.469 121.982 120.500 0.022 0.000 2.066 256 R HA 0.038 4.387 4.340 0.015 0.000 0.232 256 R C -0.999 175.318 176.300 0.029 0.000 1.131 256 R CA 1.421 57.544 56.100 0.039 0.000 0.955 256 R CB -0.975 29.365 30.300 0.067 0.000 0.851 256 R HN 0.293 nan 8.270 nan 0.000 0.432 257 P HA -0.125 nan 4.420 nan 0.000 0.214 257 P C -1.549 175.708 177.300 -0.072 0.000 1.163 257 P CA 2.086 65.213 63.100 0.044 0.000 0.889 257 P CB -0.841 30.909 31.700 0.083 0.000 0.790 258 P HA -0.100 nan 4.420 nan 0.000 0.220 258 P C 1.804 179.035 177.300 -0.114 0.000 1.148 258 P CA 0.863 63.870 63.100 -0.154 0.000 0.803 258 P CB -0.416 31.209 31.700 -0.125 0.000 0.782 259 V N -0.415 119.471 119.914 -0.046 0.000 2.591 259 V HA -0.082 4.047 4.120 0.015 0.000 0.249 259 V C 2.095 178.217 176.094 0.048 0.000 1.053 259 V CA 1.950 64.283 62.300 0.055 0.000 1.068 259 V CB -1.198 30.660 31.823 0.059 0.000 0.689 259 V HN 0.048 nan 8.190 nan 0.000 0.462 260 A N 0.135 122.946 122.820 -0.015 0.000 1.898 260 A HA 0.018 4.347 4.320 0.015 0.000 0.216 260 A C 2.423 179.922 177.584 -0.143 0.000 1.181 260 A CA 1.886 53.912 52.037 -0.019 0.000 0.620 260 A CB -0.958 18.098 19.000 0.093 0.000 0.819 260 A HN 0.830 nan 8.150 nan 0.000 0.442 261 A N -0.488 122.095 122.820 -0.395 0.000 1.972 261 A HA 0.139 4.468 4.320 0.015 0.000 0.219 261 A C 2.314 179.728 177.584 -0.283 0.000 1.169 261 A CA 1.802 53.425 52.037 -0.689 0.000 0.635 261 A CB -1.179 17.185 19.000 -1.061 0.000 0.810 261 A HN 0.685 nan 8.150 nan 0.000 0.446 262 G N -0.660 108.024 108.800 -0.194 0.000 2.408 262 G HA2 0.074 4.043 3.960 0.015 0.000 0.217 262 G HA3 0.074 4.043 3.960 0.015 0.000 0.217 262 G C 1.656 176.364 174.900 -0.321 0.000 1.150 262 G CA 1.162 46.197 45.100 -0.108 0.000 0.776 262 G HN 0.743 nan 8.290 nan 0.000 0.542 263 A N 0.400 122.860 122.820 -0.601 0.000 1.968 263 A HA 0.161 4.490 4.320 0.015 0.000 0.217 263 A C 2.521 179.912 177.584 -0.322 0.000 1.169 263 A CA 1.774 53.313 52.037 -0.829 0.000 0.638 263 A CB -0.500 18.019 19.000 -0.802 0.000 0.812 263 A HN 0.904 nan 8.150 nan 0.000 0.446 264 V N -1.679 118.150 119.914 -0.142 0.000 3.306 264 V HA 0.189 4.318 4.120 0.015 0.000 0.264 264 V C 1.846 177.969 176.094 0.049 0.000 1.149 264 V CA 1.611 63.914 62.300 0.006 0.000 1.143 264 V CB -0.622 31.300 31.823 0.164 0.000 0.767 264 V HN 0.335 nan 8.190 nan 0.000 0.476 265 G N 0.858 109.668 108.800 0.018 0.000 2.394 265 G HA2 -0.147 3.822 3.960 0.015 0.000 0.215 265 G HA3 -0.147 3.822 3.960 0.015 0.000 0.215 265 G C 1.399 176.332 174.900 0.054 0.000 1.165 265 G CA 1.124 46.282 45.100 0.098 0.000 0.784 265 G HN 0.534 nan 8.290 nan 0.000 0.535 266 L N 1.255 122.456 121.223 -0.036 0.000 2.240 266 L HA 0.392 4.741 4.340 0.015 0.000 0.211 266 L C 2.626 179.450 176.870 -0.077 0.000 1.106 266 L CA 1.835 56.630 54.840 -0.075 0.000 0.793 266 L CB -0.941 41.081 42.059 -0.063 0.000 0.927 266 L HN 0.194 nan 8.230 nan 0.000 0.446 267 A N -0.591 122.194 122.820 -0.058 0.000 1.930 267 A HA -0.172 4.157 4.320 0.015 0.000 0.215 267 A C 2.238 179.830 177.584 0.014 0.000 1.176 267 A CA 1.292 53.309 52.037 -0.033 0.000 0.632 267 A CB -0.463 18.512 19.000 -0.042 0.000 0.819 267 A HN 0.543 nan 8.150 nan 0.000 0.445 268 Q N -0.047 119.793 119.800 0.066 0.000 2.123 268 Q HA -0.147 4.202 4.340 0.015 0.000 0.199 268 Q C 2.122 178.211 176.000 0.147 0.000 0.966 268 Q CA 1.896 57.796 55.803 0.160 0.000 0.845 268 Q CB -0.224 28.677 28.738 0.272 0.000 0.907 268 Q HN 0.537 nan 8.270 nan 0.000 0.439 269 R N 0.146 120.592 120.500 -0.089 0.000 2.073 269 R HA -0.007 4.342 4.340 0.015 0.000 0.234 269 R C 1.981 178.190 176.300 -0.152 0.000 1.134 269 R CA 1.937 57.773 56.100 -0.441 0.000 0.952 269 R CB -1.096 28.794 30.300 -0.683 0.000 0.850 269 R HN 0.273 nan 8.270 nan 0.000 0.433 270 A N 0.805 123.570 122.820 -0.092 0.000 1.883 270 A HA -0.153 4.176 4.320 0.015 0.000 0.217 270 A C 2.147 179.756 177.584 0.043 0.000 1.186 270 A CA 1.698 53.716 52.037 -0.032 0.000 0.624 270 A CB -0.888 18.092 19.000 -0.034 0.000 0.822 270 A HN 0.403 nan 8.150 nan 0.000 0.444 271 L N -0.006 121.250 121.223 0.054 0.000 2.017 271 L HA -0.178 4.171 4.340 0.015 0.000 0.208 271 L C 1.707 178.648 176.870 0.119 0.000 1.073 271 L CA 2.634 57.527 54.840 0.088 0.000 0.745 271 L CB -0.654 41.455 42.059 0.083 0.000 0.894 271 L HN 0.343 nan 8.230 nan 0.000 0.432 272 D N -0.644 119.837 120.400 0.134 0.000 2.117 272 D HA -0.155 4.494 4.640 0.015 0.000 0.197 272 D C 2.143 178.546 176.300 0.172 0.000 0.987 272 D CA 1.180 55.280 54.000 0.166 0.000 0.829 272 D CB -0.043 40.904 40.800 0.245 0.000 0.961 272 D HN 0.397 nan 8.370 nan 0.000 0.460 273 E N 0.677 120.978 120.200 0.168 0.000 2.031 273 E HA -0.114 4.244 4.350 0.015 0.000 0.193 273 E C 2.161 179.006 176.600 0.409 0.000 0.994 273 E CA 0.975 57.543 56.400 0.280 0.000 0.800 273 E CB -0.475 29.347 29.700 0.205 0.000 0.752 273 E HN 0.222 nan 8.360 nan 0.000 0.447 274 A N 1.184 124.216 122.820 0.353 0.000 1.883 274 A HA -0.198 4.130 4.320 0.015 0.000 0.217 274 A C 2.509 180.212 177.584 0.198 0.000 1.186 274 A CA 2.449 54.675 52.037 0.315 0.000 0.624 274 A CB -1.099 18.035 19.000 0.223 0.000 0.822 274 A HN 0.283 nan 8.150 nan 0.000 0.444 275 T N 0.054 114.704 114.554 0.159 0.000 2.708 275 T HA -0.146 4.213 4.350 0.015 0.000 0.266 275 T C 1.932 176.688 174.700 0.094 0.000 1.037 275 T CA 1.687 63.853 62.100 0.110 0.000 1.146 275 T CB -0.235 68.691 68.868 0.096 0.000 0.865 275 T HN 0.540 nan 8.240 nan 0.000 0.435 276 K N 0.025 120.499 120.400 0.123 0.000 2.032 276 K HA -0.137 4.192 4.320 0.015 0.000 0.209 276 K C 2.180 178.819 176.600 0.066 0.000 1.048 276 K CA 1.505 57.854 56.287 0.102 0.000 0.927 276 K CB -0.391 32.194 32.500 0.141 0.000 0.712 276 K HN 0.337 nan 8.250 nan 0.000 0.441 277 Y N 1.337 121.583 120.300 -0.089 0.000 2.181 277 Y HA -0.220 4.339 4.550 0.015 0.000 0.288 277 Y C 2.187 177.970 175.900 -0.195 0.000 1.146 277 Y CA 1.404 59.343 58.100 -0.268 0.000 1.164 277 Y CB -0.314 37.666 38.460 -0.799 0.000 0.982 277 Y HN 0.060 nan 8.280 nan 0.000 0.515 278 A N -0.918 121.869 122.820 -0.054 0.000 2.121 278 A HA -0.094 4.235 4.320 0.015 0.000 0.218 278 A C 1.735 179.257 177.584 -0.103 0.000 1.154 278 A CA 1.311 53.306 52.037 -0.070 0.000 0.679 278 A CB -0.702 18.313 19.000 0.025 0.000 0.795 278 A HN 0.417 nan 8.150 nan 0.000 0.458 279 L N -1.049 120.119 121.223 -0.090 0.000 2.592 279 L HA 0.205 4.554 4.340 0.015 0.000 0.227 279 L C 1.645 178.450 176.870 -0.108 0.000 1.127 279 L CA 1.047 55.842 54.840 -0.075 0.000 0.884 279 L CB -0.210 41.832 42.059 -0.028 0.000 1.065 279 L HN 0.454 nan 8.230 nan 0.000 0.457 280 E N -1.398 118.689 120.200 -0.189 0.000 2.357 280 E HA 0.112 4.471 4.350 0.015 0.000 0.202 280 E C 0.481 176.917 176.600 -0.272 0.000 0.855 280 E CA -0.352 55.923 56.400 -0.208 0.000 1.048 280 E CB 0.677 30.249 29.700 -0.214 0.000 1.037 280 E HN -0.001 nan 8.360 nan 0.000 0.499 281 R N 2.451 122.677 120.500 -0.456 0.000 2.491 281 R HA 0.107 4.456 4.340 0.015 0.000 0.283 281 R C -0.854 175.321 176.300 -0.208 0.000 1.072 281 R CA 0.539 56.386 56.100 -0.421 0.000 1.048 281 R CB 0.385 30.254 30.300 -0.719 0.000 0.983 281 R HN -0.182 nan 8.270 nan 0.000 0.450 282 K N 2.255 122.577 120.400 -0.130 0.000 2.316 282 K HA 0.458 4.787 4.320 0.015 0.000 0.251 282 K C -1.115 175.485 176.600 -0.001 0.000 0.934 282 K CA -0.855 55.403 56.287 -0.049 0.000 0.802 282 K CB 2.245 34.715 32.500 -0.050 0.000 1.171 282 K HN 0.834 nan 8.250 nan 0.000 0.426 283 T N -1.515 113.106 114.554 0.111 0.000 2.956 283 T HA 0.427 4.786 4.350 0.015 0.000 0.312 283 T C -0.219 174.679 174.700 0.331 0.000 1.151 283 T CA -0.731 61.445 62.100 0.127 0.000 1.024 283 T CB 0.210 69.194 68.868 0.193 0.000 1.140 283 T HN 0.574 nan 8.240 nan 0.000 0.473 284 F N 1.452 121.439 119.950 0.061 0.000 3.090 284 F HA -0.098 4.438 4.527 0.015 0.000 0.282 284 F C 1.769 177.607 175.800 0.063 0.000 0.923 284 F CA 1.470 59.506 58.000 0.060 0.000 0.977 284 F CB -1.961 37.078 39.000 0.065 0.000 0.954 284 F HN 1.576 nan 8.300 nan 0.000 0.695 285 G N -0.941 107.936 108.800 0.129 0.000 2.284 285 G HA2 -0.365 3.603 3.960 0.015 0.000 0.261 285 G HA3 -0.365 3.603 3.960 0.015 0.000 0.261 285 G C 0.411 175.332 174.900 0.035 0.000 0.997 285 G CA 0.632 45.772 45.100 0.066 0.000 0.621 285 G HN 0.545 nan 8.290 nan 0.000 0.534 286 K N -0.148 120.279 120.400 0.045 0.000 2.208 286 K HA 0.713 5.042 4.320 0.015 0.000 0.247 286 K C -0.030 176.493 176.600 -0.129 0.000 0.953 286 K CA -1.277 54.950 56.287 -0.101 0.000 0.837 286 K CB 1.816 34.145 32.500 -0.284 0.000 1.131 286 K HN 0.001 nan 8.250 nan 0.000 0.431 287 L N 2.593 123.722 121.223 -0.156 0.000 2.514 287 L HA -0.097 4.252 4.340 0.015 0.000 0.280 287 L C 1.146 177.913 176.870 -0.172 0.000 1.223 287 L CA 0.457 55.213 54.840 -0.139 0.000 0.864 287 L CB 0.046 42.033 42.059 -0.121 0.000 1.118 287 L HN 0.645 nan 8.230 nan 0.000 0.494 288 L N 3.814 124.996 121.223 -0.069 0.000 2.043 288 L HA -0.227 4.122 4.340 0.015 0.000 0.212 288 L C 2.363 179.230 176.870 -0.004 0.000 1.075 288 L CA 2.191 57.063 54.840 0.053 0.000 0.752 288 L CB -1.307 40.780 42.059 0.046 0.000 0.891 288 L HN 0.878 nan 8.230 nan 0.000 0.432 289 A N -1.134 121.660 122.820 -0.044 0.000 2.024 289 A HA -0.230 4.099 4.320 0.015 0.000 0.220 289 A C 2.126 179.672 177.584 -0.064 0.000 1.164 289 A CA 1.748 53.769 52.037 -0.028 0.000 0.643 289 A CB -0.505 18.480 19.000 -0.024 0.000 0.806 289 A HN 0.569 nan 8.150 nan 0.000 0.451 290 E N -0.658 119.444 120.200 -0.164 0.000 2.481 290 E HA -0.014 4.345 4.350 0.015 0.000 0.195 290 E C -0.259 176.191 176.600 -0.249 0.000 1.047 290 E CA -0.095 56.181 56.400 -0.206 0.000 0.867 290 E CB 0.034 29.589 29.700 -0.242 0.000 0.858 290 E HN 0.636 nan 8.360 nan 0.000 0.513 291 H N 1.160 120.200 119.070 -0.050 0.000 2.668 291 H HA 0.060 4.625 4.556 0.015 0.000 0.303 291 H C 0.809 176.057 175.328 -0.134 0.000 1.074 291 H CA 0.067 56.062 56.048 -0.089 0.000 1.406 291 H CB 1.193 30.912 29.762 -0.073 0.000 1.442 291 H HN 0.160 nan 8.280 nan 0.000 0.482 292 Q N 2.905 122.642 119.800 -0.104 0.000 2.152 292 Q HA -0.141 4.208 4.340 0.015 0.000 0.206 292 Q C 1.950 177.665 176.000 -0.475 0.000 0.985 292 Q CA 1.612 57.202 55.803 -0.355 0.000 0.863 292 Q CB -0.037 28.404 28.738 -0.495 0.000 0.904 292 Q HN 0.945 nan 8.270 nan 0.000 0.422 293 G N 0.337 108.979 108.800 -0.264 0.000 2.443 293 G HA2 -0.177 3.792 3.960 0.015 0.000 0.219 293 G HA3 -0.177 3.792 3.960 0.015 0.000 0.219 293 G C 1.313 176.211 174.900 -0.002 0.000 1.131 293 G CA 0.402 45.413 45.100 -0.148 0.000 0.775 293 G HN 0.245 nan 8.290 nan 0.000 0.547 294 I N 1.805 122.394 120.570 0.032 0.000 2.339 294 I HA -0.073 4.106 4.170 0.015 0.000 0.245 294 I C 3.106 179.288 176.117 0.110 0.000 1.096 294 I CA 1.548 62.899 61.300 0.084 0.000 1.408 294 I CB -0.981 37.083 38.000 0.107 0.000 1.092 294 I HN 0.338 nan 8.210 nan 0.000 0.423 295 S N 1.179 116.938 115.700 0.099 0.000 2.419 295 S HA -0.166 4.313 4.470 0.015 0.000 0.235 295 S C 2.002 176.780 174.600 0.296 0.000 1.019 295 S CA 1.050 59.342 58.200 0.153 0.000 0.982 295 S CB -0.693 62.581 63.200 0.123 0.000 0.789 295 S HN 0.227 nan 8.310 nan 0.000 0.490 296 F N 1.169 121.134 119.950 0.024 0.000 2.206 296 F HA 0.272 4.808 4.527 0.015 0.000 0.298 296 F C 2.042 177.855 175.800 0.022 0.000 1.090 296 F CA -0.214 57.797 58.000 0.019 0.000 1.323 296 F CB -1.024 37.984 39.000 0.015 0.000 1.028 296 F HN 0.279 nan 8.300 nan 0.000 0.492 297 L N -0.631 120.725 121.223 0.223 0.000 2.072 297 L HA -0.120 4.229 4.340 0.015 0.000 0.205 297 L C 2.049 178.982 176.870 0.104 0.000 1.079 297 L CA 1.434 56.354 54.840 0.132 0.000 0.752 297 L CB -0.855 41.270 42.059 0.110 0.000 0.906 297 L HN -0.012 nan 8.230 nan 0.000 0.436 298 L N -0.196 121.093 121.223 0.111 0.000 2.046 298 L HA -0.089 4.260 4.340 0.015 0.000 0.208 298 L C 2.632 179.545 176.870 0.070 0.000 1.077 298 L CA 1.922 56.816 54.840 0.089 0.000 0.747 298 L CB -1.360 40.754 42.059 0.091 0.000 0.896 298 L HN 0.352 nan 8.230 nan 0.000 0.432 299 A N -0.844 122.021 122.820 0.075 0.000 1.858 299 A HA -0.232 4.097 4.320 0.015 0.000 0.216 299 A C 2.082 179.672 177.584 0.010 0.000 1.190 299 A CA 1.948 54.002 52.037 0.029 0.000 0.617 299 A CB -0.748 18.249 19.000 -0.006 0.000 0.827 299 A HN 0.406 nan 8.150 nan 0.000 0.443 300 D N -0.486 119.923 120.400 0.015 0.000 2.123 300 D HA -0.158 4.491 4.640 0.015 0.000 0.196 300 D C 2.049 178.364 176.300 0.025 0.000 0.992 300 D CA 1.520 55.526 54.000 0.011 0.000 0.833 300 D CB -0.350 40.461 40.800 0.019 0.000 0.954 300 D HN 0.492 nan 8.370 nan 0.000 0.455 301 M N 0.509 120.130 119.600 0.036 0.000 2.080 301 M HA -0.189 4.300 4.480 0.015 0.000 0.260 301 M C 2.331 178.651 176.300 0.033 0.000 1.068 301 M CA 1.715 57.036 55.300 0.034 0.000 1.109 301 M CB -0.194 32.434 32.600 0.047 0.000 1.342 301 M HN -0.021 nan 8.290 nan 0.000 0.405 302 A N -0.188 122.653 122.820 0.035 0.000 1.933 302 A HA -0.217 4.112 4.320 0.015 0.000 0.218 302 A C 2.169 179.767 177.584 0.024 0.000 1.175 302 A CA 1.797 53.853 52.037 0.031 0.000 0.628 302 A CB -0.702 18.314 19.000 0.026 0.000 0.814 302 A HN 0.549 nan 8.150 nan 0.000 0.444 303 M N -0.409 119.202 119.600 0.019 0.000 2.065 303 M HA -0.226 4.263 4.480 0.015 0.000 0.259 303 M C 2.055 178.389 176.300 0.056 0.000 1.069 303 M CA 2.185 57.496 55.300 0.018 0.000 1.110 303 M CB -0.216 32.389 32.600 0.009 0.000 1.328 303 M HN 0.377 nan 8.290 nan 0.000 0.405 304 K N -0.698 119.745 120.400 0.073 0.000 2.032 304 K HA -0.148 4.181 4.320 0.015 0.000 0.209 304 K C 1.738 178.400 176.600 0.103 0.000 1.048 304 K CA 1.733 58.088 56.287 0.113 0.000 0.927 304 K CB -0.491 32.020 32.500 0.019 0.000 0.712 304 K HN 0.249 nan 8.250 nan 0.000 0.441 305 V N 2.118 122.065 119.914 0.055 0.000 2.332 305 V HA -0.231 3.898 4.120 0.015 0.000 0.248 305 V C 2.235 178.367 176.094 0.064 0.000 1.055 305 V CA 1.754 64.088 62.300 0.056 0.000 1.038 305 V CB -0.417 31.437 31.823 0.052 0.000 0.651 305 V HN 0.304 nan 8.190 nan 0.000 0.450 306 E N -0.241 119.984 120.200 0.042 0.000 2.072 306 E HA -0.171 4.188 4.350 0.015 0.000 0.191 306 E C 2.190 178.792 176.600 0.004 0.000 0.985 306 E CA 0.936 57.339 56.400 0.004 0.000 0.801 306 E CB -0.374 29.310 29.700 -0.026 0.000 0.750 306 E HN 0.353 nan 8.360 nan 0.000 0.452 307 L N 1.006 122.263 121.223 0.057 0.000 2.017 307 L HA -0.128 4.221 4.340 0.015 0.000 0.208 307 L C 2.387 179.326 176.870 0.115 0.000 1.073 307 L CA 1.934 56.809 54.840 0.058 0.000 0.745 307 L CB -1.271 40.844 42.059 0.094 0.000 0.894 307 L HN 0.053 nan 8.230 nan 0.000 0.432 308 A N -1.054 121.926 122.820 0.268 0.000 1.969 308 A HA -0.219 4.110 4.320 0.015 0.000 0.218 308 A C 2.513 180.178 177.584 0.136 0.000 1.169 308 A CA 1.594 53.805 52.037 0.291 0.000 0.635 308 A CB -0.537 18.599 19.000 0.227 0.000 0.810 308 A HN 0.400 nan 8.150 nan 0.000 0.445 309 R N -1.064 119.446 120.500 0.017 0.000 2.090 309 R HA -0.050 4.299 4.340 0.015 0.000 0.228 309 R C 1.798 177.802 176.300 -0.494 0.000 1.110 309 R CA 1.148 57.093 56.100 -0.258 0.000 0.973 309 R CB -0.294 29.927 30.300 -0.132 0.000 0.869 309 R HN 0.368 nan 8.270 nan 0.000 0.440 310 L N 0.836 121.931 121.223 -0.213 0.000 2.056 310 L HA -0.112 4.237 4.340 0.015 0.000 0.207 310 L C 2.469 179.288 176.870 -0.085 0.000 1.078 310 L CA 2.155 56.918 54.840 -0.128 0.000 0.749 310 L CB -0.639 41.373 42.059 -0.079 0.000 0.901 310 L HN 0.338 nan 8.230 nan 0.000 0.433 311 S N -1.095 114.588 115.700 -0.028 0.000 2.406 311 S HA -0.222 4.257 4.470 0.015 0.000 0.228 311 S C 2.147 176.821 174.600 0.123 0.000 1.020 311 S CA 1.109 59.344 58.200 0.060 0.000 0.965 311 S CB -0.903 62.352 63.200 0.092 0.000 0.798 311 S HN 0.560 nan 8.310 nan 0.000 0.488 312 Y N 1.579 121.939 120.300 0.099 0.000 2.337 312 Y HA 0.274 4.832 4.550 0.014 0.000 0.293 312 Y C 2.166 178.124 175.900 0.097 0.000 1.123 312 Y CA 0.788 58.943 58.100 0.092 0.000 1.201 312 Y CB -0.995 37.509 38.460 0.073 0.000 1.011 312 Y HN 0.262 nan 8.280 nan 0.000 0.545 313 Q N 0.212 119.960 119.800 -0.087 0.000 2.079 313 Q HA -0.143 4.206 4.340 0.015 0.000 0.200 313 Q C 2.291 178.356 176.000 0.107 0.000 0.974 313 Q CA 1.506 57.320 55.803 0.018 0.000 0.840 313 Q CB -0.187 28.486 28.738 -0.107 0.000 0.898 313 Q HN 0.346 nan 8.270 nan 0.000 0.430 314 R N 1.229 121.762 120.500 0.055 0.000 2.080 314 R HA -0.132 4.217 4.340 0.015 0.000 0.236 314 R C 2.034 178.392 176.300 0.097 0.000 1.137 314 R CA 1.889 58.002 56.100 0.022 0.000 0.943 314 R CB -0.846 29.413 30.300 -0.067 0.000 0.846 314 R HN 0.250 nan 8.270 nan 0.000 0.431 315 A N -0.034 122.876 122.820 0.150 0.000 1.933 315 A HA -0.022 4.307 4.320 0.015 0.000 0.218 315 A C 2.335 180.033 177.584 0.190 0.000 1.175 315 A CA 1.817 53.982 52.037 0.213 0.000 0.628 315 A CB -0.954 18.192 19.000 0.242 0.000 0.814 315 A HN 0.517 nan 8.150 nan 0.000 0.444 316 A N -1.649 121.295 122.820 0.207 0.000 1.897 316 A HA -0.086 4.243 4.320 0.015 0.000 0.215 316 A C 1.976 179.655 177.584 0.158 0.000 1.181 316 A CA 1.375 53.514 52.037 0.170 0.000 0.620 316 A CB -0.878 18.244 19.000 0.204 0.000 0.821 316 A HN 0.839 nan 8.150 nan 0.000 0.443 317 W N 1.079 122.389 121.300 0.017 0.000 2.358 317 W HA -0.190 4.478 4.660 0.013 0.000 0.303 317 W C 1.918 178.425 176.519 -0.021 0.000 1.208 317 W CA 2.052 59.387 57.345 -0.018 0.000 1.274 317 W CB -0.050 29.374 29.460 -0.061 0.000 1.138 317 W HN 0.398 nan 8.180 nan 0.000 0.515 318 E N 0.579 120.808 120.200 0.048 0.000 2.038 318 E HA -0.273 4.086 4.350 0.015 0.000 0.195 318 E C 1.974 178.473 176.600 -0.168 0.000 1.000 318 E CA 2.134 58.474 56.400 -0.100 0.000 0.803 318 E CB -0.801 28.969 29.700 0.116 0.000 0.750 318 E HN 0.348 nan 8.360 nan 0.000 0.448 319 I N 0.579 121.112 120.570 -0.062 0.000 2.353 319 I HA -0.171 4.008 4.170 0.015 0.000 0.248 319 I C 1.200 177.253 176.117 -0.107 0.000 1.119 319 I CA 1.355 62.624 61.300 -0.052 0.000 1.417 319 I CB -0.166 37.838 38.000 0.006 0.000 1.078 319 I HN 0.022 nan 8.210 nan 0.000 0.421 320 D N -0.086 120.227 120.400 -0.145 0.000 2.218 320 D HA -0.098 4.551 4.640 0.015 0.000 0.204 320 D C 2.176 178.321 176.300 -0.258 0.000 0.976 320 D CA 1.130 55.039 54.000 -0.151 0.000 0.853 320 D CB -0.034 40.703 40.800 -0.105 0.000 0.939 320 D HN 0.285 nan 8.370 nan 0.000 0.481 321 S N -0.994 114.438 115.700 -0.446 0.000 2.603 321 S HA 0.230 4.709 4.470 0.015 0.000 0.220 321 S C 1.506 175.945 174.600 -0.269 0.000 0.967 321 S CA 0.556 58.463 58.200 -0.488 0.000 0.920 321 S CB 0.524 63.191 63.200 -0.889 0.000 0.773 321 S HN 0.421 nan 8.310 nan 0.000 0.529 322 G N 1.822 110.511 108.800 -0.186 0.000 2.149 322 G HA2 -0.229 3.740 3.960 0.015 0.000 0.235 322 G HA3 -0.229 3.740 3.960 0.015 0.000 0.235 322 G C -0.091 174.762 174.900 -0.079 0.000 1.018 322 G CA -0.375 44.663 45.100 -0.103 0.000 0.728 322 G HN 0.425 nan 8.290 nan 0.000 0.508 323 R N -0.815 119.632 120.500 -0.089 0.000 2.778 323 R HA 0.567 4.916 4.340 0.015 0.000 0.277 323 R C 0.528 176.836 176.300 0.014 0.000 0.977 323 R CA -1.112 54.966 56.100 -0.035 0.000 0.950 323 R CB 1.363 31.639 30.300 -0.040 0.000 1.165 323 R HN 0.224 nan 8.270 nan 0.000 0.474 324 R N 1.939 122.466 120.500 0.046 0.000 2.484 324 R HA -0.048 4.301 4.340 0.015 0.000 0.293 324 R C 0.457 176.839 176.300 0.137 0.000 1.023 324 R CA 0.291 56.437 56.100 0.078 0.000 1.037 324 R CB 0.325 30.668 30.300 0.071 0.000 0.951 324 R HN 0.654 nan 8.270 nan 0.000 0.418 325 N N 2.526 121.320 118.700 0.156 0.000 2.200 325 N HA -0.020 4.729 4.740 0.015 0.000 0.224 325 N C 0.184 175.832 175.510 0.231 0.000 1.179 325 N CA -0.186 53.014 53.050 0.250 0.000 0.877 325 N CB 0.453 39.071 38.487 0.217 0.000 1.072 325 N HN 0.486 nan 8.380 nan 0.000 0.519 326 T N 0.466 115.124 114.554 0.174 0.000 2.649 326 T HA -0.264 4.095 4.350 0.015 0.000 0.268 326 T C 1.238 176.032 174.700 0.156 0.000 1.036 326 T CA 1.971 64.162 62.100 0.152 0.000 1.157 326 T CB -0.547 68.402 68.868 0.134 0.000 0.861 326 T HN 0.439 nan 8.240 nan 0.000 0.445 327 Y N 0.751 121.048 120.300 -0.005 0.000 2.114 327 Y HA -0.182 4.374 4.550 0.011 0.000 0.284 327 Y C 2.165 178.001 175.900 -0.106 0.000 1.143 327 Y CA 1.102 59.136 58.100 -0.110 0.000 1.135 327 Y CB -0.648 37.654 38.460 -0.263 0.000 0.980 327 Y HN 0.255 nan 8.280 nan 0.000 0.499 328 Y N -0.201 120.152 120.300 0.088 0.000 2.242 328 Y HA -0.087 4.474 4.550 0.018 0.000 0.291 328 Y C 2.650 178.560 175.900 0.017 0.000 1.137 328 Y CA 1.076 59.177 58.100 0.002 0.000 1.181 328 Y CB -1.131 37.410 38.460 0.135 0.000 0.989 328 Y HN 0.244 nan 8.280 nan 0.000 0.527 329 A N -0.832 122.105 122.820 0.196 0.000 1.930 329 A HA -0.158 4.171 4.320 0.015 0.000 0.217 329 A C 2.408 180.044 177.584 0.087 0.000 1.175 329 A CA 1.956 54.080 52.037 0.145 0.000 0.627 329 A CB -0.878 18.203 19.000 0.135 0.000 0.815 329 A HN 0.369 nan 8.150 nan 0.000 0.443 330 S N -0.321 115.404 115.700 0.042 0.000 2.371 330 S HA -0.028 4.451 4.470 0.015 0.000 0.224 330 S C 1.799 176.397 174.600 -0.003 0.000 1.029 330 S CA 1.119 59.326 58.200 0.012 0.000 0.978 330 S CB -0.430 62.771 63.200 0.001 0.000 0.833 330 S HN 0.536 nan 8.310 nan 0.000 0.466 331 I N 1.821 122.352 120.570 -0.065 0.000 2.163 331 I HA -0.278 3.901 4.170 0.015 0.000 0.243 331 I C 2.709 178.867 176.117 0.068 0.000 1.085 331 I CA 1.272 62.536 61.300 -0.060 0.000 1.347 331 I CB -0.519 37.380 38.000 -0.167 0.000 1.044 331 I HN 0.272 nan 8.210 nan 0.000 0.408 332 A N 0.448 123.329 122.820 0.101 0.000 1.858 332 A HA -0.243 4.086 4.320 0.015 0.000 0.216 332 A C 2.414 180.091 177.584 0.154 0.000 1.190 332 A CA 1.696 53.833 52.037 0.166 0.000 0.617 332 A CB -0.511 18.606 19.000 0.195 0.000 0.827 332 A HN 0.223 nan 8.150 nan 0.000 0.443 333 K N -0.025 120.442 120.400 0.112 0.000 2.057 333 K HA -0.060 4.269 4.320 0.015 0.000 0.206 333 K C 2.216 178.869 176.600 0.088 0.000 1.050 333 K CA 1.428 57.772 56.287 0.095 0.000 0.935 333 K CB -0.556 31.989 32.500 0.075 0.000 0.715 333 K HN 0.360 nan 8.250 nan 0.000 0.439 334 A N 0.286 123.154 122.820 0.081 0.000 1.845 334 A HA -0.214 4.115 4.320 0.015 0.000 0.215 334 A C 2.236 179.879 177.584 0.098 0.000 1.195 334 A CA 1.614 53.697 52.037 0.075 0.000 0.616 334 A CB -1.044 17.992 19.000 0.061 0.000 0.832 334 A HN 0.455 nan 8.150 nan 0.000 0.443 335 Y N 0.429 120.735 120.300 0.009 0.000 2.163 335 Y HA -0.038 4.519 4.550 0.012 0.000 0.288 335 Y C 2.752 178.660 175.900 0.013 0.000 1.136 335 Y CA 1.171 59.276 58.100 0.008 0.000 1.147 335 Y CB -0.629 37.835 38.460 0.007 0.000 0.987 335 Y HN 0.309 nan 8.280 nan 0.000 0.509 336 A N 0.271 123.111 122.820 0.033 0.000 1.902 336 A HA -0.145 4.184 4.320 0.015 0.000 0.217 336 A C 2.422 179.923 177.584 -0.139 0.000 1.181 336 A CA 1.984 53.985 52.037 -0.059 0.000 0.623 336 A CB -1.479 17.544 19.000 0.039 0.000 0.818 336 A HN 0.568 nan 8.150 nan 0.000 0.443 337 A N -0.127 122.654 122.820 -0.065 0.000 1.933 337 A HA -0.176 4.153 4.320 0.015 0.000 0.218 337 A C 1.781 179.328 177.584 -0.062 0.000 1.175 337 A CA 1.935 53.962 52.037 -0.016 0.000 0.628 337 A CB -0.512 18.533 19.000 0.076 0.000 0.814 337 A HN 0.467 nan 8.150 nan 0.000 0.444 338 D N 0.006 120.334 120.400 -0.119 0.000 2.103 338 D HA -0.108 4.541 4.640 0.015 0.000 0.199 338 D C 1.905 178.091 176.300 -0.190 0.000 0.978 338 D CA 1.691 55.609 54.000 -0.136 0.000 0.829 338 D CB -0.433 40.290 40.800 -0.128 0.000 0.981 338 D HN 0.636 nan 8.370 nan 0.000 0.464 339 I N -0.615 119.760 120.570 -0.325 0.000 2.439 339 I HA 0.015 4.194 4.170 0.015 0.000 0.251 339 I C 2.136 178.154 176.117 -0.164 0.000 1.139 339 I CA 1.101 62.230 61.300 -0.285 0.000 1.438 339 I CB -0.688 37.044 38.000 -0.447 0.000 1.085 339 I HN -0.127 nan 8.210 nan 0.000 0.427 340 A N 1.233 123.960 122.820 -0.156 0.000 1.933 340 A HA -0.220 4.108 4.320 0.015 0.000 0.218 340 A C 2.077 179.618 177.584 -0.070 0.000 1.175 340 A CA 2.319 54.287 52.037 -0.116 0.000 0.628 340 A CB -1.293 17.606 19.000 -0.168 0.000 0.814 340 A HN 0.612 nan 8.150 nan 0.000 0.444 341 N N -0.572 118.090 118.700 -0.064 0.000 2.171 341 N HA -0.122 4.627 4.740 0.015 0.000 0.184 341 N C 2.006 177.492 175.510 -0.040 0.000 1.021 341 N CA 1.554 54.580 53.050 -0.039 0.000 0.854 341 N CB -0.204 38.263 38.487 -0.033 0.000 0.994 341 N HN 0.640 nan 8.380 nan 0.000 0.426 342 Q N -0.090 119.677 119.800 -0.055 0.000 2.046 342 Q HA -0.064 4.284 4.340 0.015 0.000 0.200 342 Q C 1.702 177.687 176.000 -0.025 0.000 0.975 342 Q CA 0.962 56.741 55.803 -0.040 0.000 0.836 342 Q CB -0.088 28.619 28.738 -0.052 0.000 0.896 342 Q HN 0.253 nan 8.270 nan 0.000 0.428 343 L N 0.459 121.662 121.223 -0.034 0.000 2.093 343 L HA -0.159 4.190 4.340 0.015 0.000 0.208 343 L C 2.311 179.175 176.870 -0.010 0.000 1.085 343 L CA 1.652 56.483 54.840 -0.014 0.000 0.755 343 L CB -0.816 41.231 42.059 -0.020 0.000 0.904 343 L HN 0.183 nan 8.230 nan 0.000 0.435 344 A N -1.546 121.259 122.820 -0.024 0.000 1.865 344 A HA -0.289 4.039 4.320 0.015 0.000 0.217 344 A C 2.505 180.078 177.584 -0.018 0.000 1.191 344 A CA 2.528 54.547 52.037 -0.030 0.000 0.623 344 A CB -1.177 17.803 19.000 -0.034 0.000 0.826 344 A HN 0.396 nan 8.150 nan 0.000 0.444 345 T N -0.987 113.562 114.554 -0.009 0.000 2.821 345 T HA -0.126 4.233 4.350 0.015 0.000 0.267 345 T C 1.456 176.167 174.700 0.019 0.000 1.046 345 T CA 1.764 63.867 62.100 0.005 0.000 1.139 345 T CB -0.532 68.338 68.868 0.004 0.000 0.871 345 T HN 0.425 nan 8.240 nan 0.000 0.454 346 D N 0.680 121.094 120.400 0.022 0.000 2.224 346 D HA 0.118 4.766 4.640 0.015 0.000 0.205 346 D C 2.205 178.546 176.300 0.069 0.000 0.965 346 D CA 0.987 55.013 54.000 0.043 0.000 0.852 346 D CB -0.291 40.533 40.800 0.041 0.000 0.947 346 D HN 0.534 nan 8.370 nan 0.000 0.494 347 A N 0.678 123.533 122.820 0.058 0.000 1.897 347 A HA -0.086 4.243 4.320 0.015 0.000 0.215 347 A C 2.362 180.009 177.584 0.105 0.000 1.181 347 A CA 1.375 53.468 52.037 0.094 0.000 0.620 347 A CB -0.676 18.346 19.000 0.035 0.000 0.821 347 A HN 0.209 nan 8.150 nan 0.000 0.443 348 V N -0.880 119.047 119.914 0.022 0.000 2.667 348 V HA -0.210 3.919 4.120 0.015 0.000 0.252 348 V C 2.256 178.402 176.094 0.087 0.000 1.065 348 V CA 2.749 65.054 62.300 0.007 0.000 1.083 348 V CB -0.675 31.141 31.823 -0.013 0.000 0.692 348 V HN 0.540 nan 8.190 nan 0.000 0.468 349 Q N 0.595 120.444 119.800 0.081 0.000 2.050 349 Q HA -0.130 4.219 4.340 0.015 0.000 0.202 349 Q C 2.103 178.168 176.000 0.109 0.000 0.980 349 Q CA 2.795 58.642 55.803 0.075 0.000 0.840 349 Q CB -0.757 28.015 28.738 0.057 0.000 0.898 349 Q HN 0.565 nan 8.270 nan 0.000 0.424 350 V N 0.122 120.128 119.914 0.152 0.000 2.490 350 V HA -0.200 3.929 4.120 0.015 0.000 0.250 350 V C 1.695 177.887 176.094 0.164 0.000 1.061 350 V CA 1.556 63.960 62.300 0.173 0.000 1.064 350 V CB -0.578 31.361 31.823 0.194 0.000 0.670 350 V HN 0.326 nan 8.190 nan 0.000 0.461 351 F N 0.174 120.057 119.950 -0.111 0.000 2.558 351 F HA 0.360 4.896 4.527 0.015 0.000 0.298 351 F C 1.827 177.512 175.800 -0.191 0.000 1.119 351 F CA 0.821 58.571 58.000 -0.416 0.000 1.451 351 F CB -0.510 38.155 39.000 -0.558 0.000 1.091 351 F HN 0.295 nan 8.300 nan 0.000 0.563 352 G N 0.303 109.155 108.800 0.088 0.000 2.527 352 G HA2 -0.318 3.651 3.960 0.015 0.000 0.268 352 G HA3 -0.318 3.651 3.960 0.015 0.000 0.268 352 G C 1.327 176.240 174.900 0.021 0.000 1.175 352 G CA -0.058 45.072 45.100 0.050 0.000 0.962 352 G HN 0.542 nan 8.290 nan 0.000 0.560 353 G N -0.038 108.765 108.800 0.004 0.000 2.440 353 G HA2 -0.210 3.759 3.960 0.015 0.000 0.218 353 G HA3 -0.210 3.759 3.960 0.015 0.000 0.218 353 G C 1.520 176.419 174.900 -0.001 0.000 1.154 353 G CA 1.677 46.782 45.100 0.008 0.000 0.767 353 G HN 0.861 nan 8.290 nan 0.000 0.552 354 N N 0.439 119.067 118.700 -0.121 0.000 2.205 354 N HA -0.062 4.687 4.740 0.015 0.000 0.186 354 N C 2.301 177.627 175.510 -0.308 0.000 1.015 354 N CA 0.629 53.435 53.050 -0.407 0.000 0.862 354 N CB -0.170 37.800 38.487 -0.862 0.000 0.986 354 N HN 0.352 nan 8.380 nan 0.000 0.429 355 G N 0.046 108.780 108.800 -0.110 0.000 2.422 355 G HA2 -0.228 3.740 3.960 0.015 0.000 0.218 355 G HA3 -0.228 3.740 3.960 0.015 0.000 0.218 355 G C 1.090 175.990 174.900 0.000 0.000 1.140 355 G CA 0.074 45.110 45.100 -0.106 0.000 0.775 355 G HN 0.273 nan 8.290 nan 0.000 0.545 356 F N 1.262 121.157 119.950 -0.091 0.000 2.748 356 F HA 0.252 4.787 4.527 0.014 0.000 0.299 356 F C 0.998 176.779 175.800 -0.032 0.000 1.154 356 F CA -0.487 57.479 58.000 -0.056 0.000 1.446 356 F CB 0.089 39.066 39.000 -0.038 0.000 1.112 356 F HN 0.026 nan 8.300 nan 0.000 0.584 357 N N -0.093 118.628 118.700 0.034 0.000 2.456 357 N HA 0.005 4.754 4.740 0.015 0.000 0.288 357 N C 0.771 176.309 175.510 0.046 0.000 1.059 357 N CA 0.150 53.224 53.050 0.041 0.000 0.946 357 N CB 1.694 40.280 38.487 0.164 0.000 1.150 357 N HN -0.097 nan 8.380 nan 0.000 0.479 358 T N 1.679 116.220 114.554 -0.021 0.000 3.025 358 T HA -0.040 4.318 4.350 0.015 0.000 0.270 358 T C 0.967 175.650 174.700 -0.028 0.000 1.126 358 T CA 0.991 63.061 62.100 -0.050 0.000 1.105 358 T CB 0.041 68.866 68.868 -0.072 0.000 0.884 358 T HN 0.517 nan 8.240 nan 0.000 0.522 359 E N -0.124 120.087 120.200 0.019 0.000 2.478 359 E HA 0.069 4.428 4.350 0.015 0.000 0.194 359 E C -0.359 176.046 176.600 -0.326 0.000 1.045 359 E CA 0.281 56.605 56.400 -0.126 0.000 0.868 359 E CB 0.185 29.791 29.700 -0.157 0.000 0.885 359 E HN 0.561 nan 8.360 nan 0.000 0.505 360 Y N 0.693 120.941 120.300 -0.086 0.000 2.453 360 Y HA 0.196 4.755 4.550 0.015 0.000 0.326 360 Y C -1.295 174.472 175.900 -0.222 0.000 1.186 360 Y CA -2.326 55.685 58.100 -0.149 0.000 1.200 360 Y CB 0.948 39.292 38.460 -0.194 0.000 1.247 360 Y HN -0.167 nan 8.280 nan 0.000 0.482 361 P HA -0.041 nan 4.420 nan 0.000 0.251 361 P C 0.886 178.044 177.300 -0.237 0.000 1.223 361 P CA 0.757 63.751 63.100 -0.178 0.000 0.796 361 P CB 0.266 31.885 31.700 -0.135 0.000 1.068 362 V N -0.955 118.734 119.914 -0.374 0.000 2.725 362 V HA -0.124 4.005 4.120 0.015 0.000 0.247 362 V C 2.414 178.381 176.094 -0.212 0.000 1.058 362 V CA 1.447 63.547 62.300 -0.335 0.000 1.080 362 V CB -1.626 29.881 31.823 -0.526 0.000 0.713 362 V HN 0.099 nan 8.190 nan 0.000 0.465 363 E N 2.668 122.755 120.200 -0.190 0.000 2.118 363 E HA -0.284 4.075 4.350 0.015 0.000 0.195 363 E C 2.077 178.607 176.600 -0.117 0.000 0.992 363 E CA 2.076 58.394 56.400 -0.136 0.000 0.804 363 E CB -0.652 28.955 29.700 -0.156 0.000 0.741 363 E HN 0.708 nan 8.360 nan 0.000 0.458 364 K N 0.207 120.537 120.400 -0.117 0.000 2.032 364 K HA -0.168 4.160 4.320 0.015 0.000 0.209 364 K C 1.895 178.447 176.600 -0.079 0.000 1.048 364 K CA 1.381 57.613 56.287 -0.092 0.000 0.927 364 K CB -0.199 32.251 32.500 -0.084 0.000 0.712 364 K HN 0.128 nan 8.250 nan 0.000 0.441 365 L N 1.293 122.461 121.223 -0.091 0.000 2.042 365 L HA -0.147 4.202 4.340 0.015 0.000 0.210 365 L C 2.557 179.395 176.870 -0.053 0.000 1.076 365 L CA 1.925 56.721 54.840 -0.074 0.000 0.749 365 L CB -0.738 41.260 42.059 -0.102 0.000 0.893 365 L HN 0.425 nan 8.230 nan 0.000 0.432 366 M N -1.435 118.128 119.600 -0.062 0.000 2.213 366 M HA -0.217 4.272 4.480 0.015 0.000 0.263 366 M C 2.338 178.610 176.300 -0.046 0.000 1.062 366 M CA 1.545 56.818 55.300 -0.045 0.000 1.105 366 M CB -0.043 32.533 32.600 -0.039 0.000 1.385 366 M HN 0.124 nan 8.290 nan 0.000 0.417 367 R N -0.213 120.253 120.500 -0.058 0.000 2.093 367 R HA -0.068 4.281 4.340 0.015 0.000 0.224 367 R C 1.503 177.760 176.300 -0.072 0.000 1.101 367 R CA 1.286 57.346 56.100 -0.066 0.000 0.979 367 R CB -0.189 30.068 30.300 -0.072 0.000 0.877 367 R HN 0.418 nan 8.270 nan 0.000 0.441 368 D N 0.749 121.117 120.400 -0.052 0.000 2.149 368 D HA -0.047 4.601 4.640 0.015 0.000 0.201 368 D C 1.777 178.068 176.300 -0.016 0.000 0.972 368 D CA 1.178 55.152 54.000 -0.043 0.000 0.835 368 D CB -0.155 40.645 40.800 0.001 0.000 0.966 368 D HN 0.163 nan 8.370 nan 0.000 0.476 369 A N 1.069 123.913 122.820 0.040 0.000 1.933 369 A HA -0.220 4.109 4.320 0.015 0.000 0.218 369 A C 2.061 179.686 177.584 0.067 0.000 1.175 369 A CA 1.821 53.938 52.037 0.132 0.000 0.628 369 A CB -0.401 18.627 19.000 0.047 0.000 0.814 369 A HN 0.063 nan 8.150 nan 0.000 0.444 370 K N 0.002 120.374 120.400 -0.047 0.000 2.074 370 K HA -0.167 4.162 4.320 0.015 0.000 0.209 370 K C 1.507 177.994 176.600 -0.188 0.000 1.048 370 K CA 1.670 57.899 56.287 -0.097 0.000 0.926 370 K CB -0.670 31.762 32.500 -0.112 0.000 0.713 370 K HN 0.350 nan 8.250 nan 0.000 0.444 371 I N 0.368 120.731 120.570 -0.345 0.000 2.423 371 I HA -0.235 3.944 4.170 0.015 0.000 0.254 371 I C 1.250 176.937 176.117 -0.717 0.000 1.151 371 I CA 1.347 62.252 61.300 -0.658 0.000 1.421 371 I CB -0.425 36.997 38.000 -0.964 0.000 1.079 371 I HN 0.215 nan 8.210 nan 0.000 0.431 372 Y N 0.365 120.487 120.300 -0.297 0.000 2.403 372 Y HA -0.190 4.368 4.550 0.013 0.000 0.291 372 Y C 2.401 178.274 175.900 -0.044 0.000 1.143 372 Y CA 1.378 59.426 58.100 -0.087 0.000 1.257 372 Y CB -0.582 37.863 38.460 -0.025 0.000 0.984 372 Y HN 0.345 nan 8.280 nan 0.000 0.550 373 Q N -1.013 118.798 119.800 0.017 0.000 2.403 373 Q HA 0.099 4.448 4.340 0.015 0.000 0.203 373 Q C 1.319 177.296 176.000 -0.039 0.000 0.932 373 Q CA 0.491 56.293 55.803 -0.001 0.000 0.945 373 Q CB 0.326 29.050 28.738 -0.022 0.000 1.045 373 Q HN 0.553 nan 8.270 nan 0.000 0.511 374 I N -0.948 119.568 120.570 -0.091 0.000 3.570 374 I HA 0.026 4.205 4.170 0.015 0.000 0.270 374 I C 0.143 176.258 176.117 -0.003 0.000 1.162 374 I CA -0.261 60.981 61.300 -0.098 0.000 1.413 374 I CB 0.369 38.245 38.000 -0.206 0.000 1.437 374 I HN 0.037 nan 8.210 nan 0.000 0.457 375 Y N 1.384 121.603 120.300 -0.136 0.000 2.354 375 Y HA 0.481 5.038 4.550 0.013 0.000 0.322 375 Y C 0.453 176.301 175.900 -0.086 0.000 1.253 375 Y CA -2.589 55.444 58.100 -0.111 0.000 1.272 375 Y CB 0.113 38.503 38.460 -0.116 0.000 1.255 375 Y HN 0.205 nan 8.280 nan 0.000 0.500 376 E N 0.530 120.758 120.200 0.046 0.000 2.759 376 E HA -0.111 4.247 4.350 0.015 0.000 0.280 376 E C 0.104 176.575 176.600 -0.215 0.000 1.009 376 E CA 1.093 57.418 56.400 -0.125 0.000 0.849 376 E CB -1.622 27.997 29.700 -0.135 0.000 1.415 376 E HN 1.601 nan 8.360 nan 0.000 0.412 377 G N 0.720 109.413 108.800 -0.179 0.000 3.380 377 G HA2 -0.130 3.839 3.960 0.015 0.000 0.685 377 G HA3 -0.130 3.839 3.960 0.015 0.000 0.685 377 G C 0.229 175.091 174.900 -0.063 0.000 1.136 377 G CA 0.259 45.249 45.100 -0.183 0.000 1.011 377 G HN 0.597 nan 8.290 nan 0.000 0.471 378 T N 0.289 114.816 114.554 -0.045 0.000 2.791 378 T HA 0.565 4.924 4.350 0.015 0.000 0.323 378 T C 2.046 176.738 174.700 -0.013 0.000 1.082 378 T CA 0.773 62.860 62.100 -0.022 0.000 1.084 378 T CB 1.246 70.099 68.868 -0.024 0.000 0.992 378 T HN 2.092 nan 8.240 nan 0.000 0.547 379 A N 1.309 124.126 122.820 -0.006 0.000 1.892 379 A HA -0.174 4.155 4.320 0.015 0.000 0.218 379 A C 2.451 180.036 177.584 0.002 0.000 1.188 379 A CA 2.125 54.164 52.037 0.003 0.000 0.631 379 A CB -1.192 17.808 19.000 0.000 0.000 0.822 379 A HN 0.876 nan 8.150 nan 0.000 0.447 380 Q N -0.437 119.362 119.800 -0.002 0.000 2.079 380 Q HA -0.047 4.302 4.340 0.015 0.000 0.200 380 Q C 1.963 177.965 176.000 0.003 0.000 0.974 380 Q CA 1.288 57.093 55.803 0.002 0.000 0.840 380 Q CB -0.323 28.416 28.738 0.002 0.000 0.898 380 Q HN 0.640 nan 8.270 nan 0.000 0.430 381 I N 0.681 121.247 120.570 -0.006 0.000 2.361 381 I HA -0.230 3.949 4.170 0.015 0.000 0.251 381 I C 1.893 178.006 176.117 -0.008 0.000 1.133 381 I CA 1.276 62.570 61.300 -0.010 0.000 1.413 381 I CB -1.040 36.939 38.000 -0.034 0.000 1.073 381 I HN 0.318 nan 8.210 nan 0.000 0.424 382 Q N 0.556 120.350 119.800 -0.009 0.000 2.079 382 Q HA -0.130 4.219 4.340 0.015 0.000 0.200 382 Q C 2.206 178.213 176.000 0.011 0.000 0.974 382 Q CA 1.033 56.835 55.803 -0.002 0.000 0.840 382 Q CB -0.437 28.303 28.738 0.003 0.000 0.898 382 Q HN 0.428 nan 8.270 nan 0.000 0.430 383 R N 0.462 120.969 120.500 0.013 0.000 2.189 383 R HA 0.042 4.390 4.340 0.015 0.000 0.223 383 R C 2.207 178.526 176.300 0.031 0.000 1.092 383 R CA 0.545 56.656 56.100 0.018 0.000 0.989 383 R CB -0.608 29.700 30.300 0.014 0.000 0.876 383 R HN 0.363 nan 8.270 nan 0.000 0.457 384 I N 0.062 120.652 120.570 0.032 0.000 2.333 384 I HA -0.185 3.994 4.170 0.015 0.000 0.246 384 I C 2.096 178.250 176.117 0.062 0.000 1.106 384 I CA 0.970 62.297 61.300 0.044 0.000 1.411 384 I CB -0.190 37.833 38.000 0.039 0.000 1.082 384 I HN -0.017 nan 8.210 nan 0.000 0.420 385 I N 0.846 121.450 120.570 0.057 0.000 2.133 385 I HA -0.291 3.888 4.170 0.015 0.000 0.238 385 I C 2.463 178.646 176.117 0.111 0.000 1.074 385 I CA 1.669 63.015 61.300 0.076 0.000 1.342 385 I CB -0.297 37.737 38.000 0.056 0.000 1.053 385 I HN 0.087 nan 8.210 nan 0.000 0.404 386 I N 0.977 121.603 120.570 0.093 0.000 2.151 386 I HA -0.358 3.821 4.170 0.015 0.000 0.243 386 I C 2.796 179.040 176.117 0.212 0.000 1.080 386 I CA 1.679 63.059 61.300 0.134 0.000 1.339 386 I CB -0.619 37.393 38.000 0.020 0.000 1.039 386 I HN 0.226 nan 8.210 nan 0.000 0.409 387 A N 0.504 123.409 122.820 0.142 0.000 1.908 387 A HA -0.251 4.078 4.320 0.015 0.000 0.218 387 A C 2.491 180.183 177.584 0.179 0.000 1.181 387 A CA 1.861 53.994 52.037 0.160 0.000 0.627 387 A CB -0.668 18.389 19.000 0.094 0.000 0.818 387 A HN 0.383 nan 8.150 nan 0.000 0.445 388 R N -0.623 119.959 120.500 0.137 0.000 2.075 388 R HA -0.118 4.231 4.340 0.015 0.000 0.232 388 R C 1.790 178.158 176.300 0.114 0.000 1.126 388 R CA 1.478 57.644 56.100 0.111 0.000 0.963 388 R CB -0.190 30.166 30.300 0.093 0.000 0.858 388 R HN 0.460 nan 8.270 nan 0.000 0.435 389 E N -0.369 119.921 120.200 0.150 0.000 2.106 389 E HA -0.195 4.164 4.350 0.015 0.000 0.192 389 E C 1.770 178.404 176.600 0.057 0.000 0.984 389 E CA 1.217 57.688 56.400 0.118 0.000 0.806 389 E CB -0.336 29.493 29.700 0.214 0.000 0.750 389 E HN 0.542 nan 8.360 nan 0.000 0.458 390 H N 0.763 119.886 119.070 0.089 0.000 2.299 390 H HA 0.028 4.591 4.556 0.011 0.000 0.302 390 H C 2.111 177.543 175.328 0.173 0.000 1.078 390 H CA 1.612 57.719 56.048 0.098 0.000 1.323 390 H CB -0.288 29.594 29.762 0.200 0.000 1.381 390 H HN 0.022 nan 8.280 nan 0.000 0.498 391 I N 0.382 120.949 120.570 -0.004 0.000 2.286 391 I HA -0.184 3.995 4.170 0.015 0.000 0.248 391 I C 2.704 178.847 176.117 0.043 0.000 1.115 391 I CA 1.185 62.471 61.300 -0.024 0.000 1.392 391 I CB -0.626 37.395 38.000 0.035 0.000 1.065 391 I HN 0.520 nan 8.210 nan 0.000 0.418 392 G N 0.983 109.792 108.800 0.015 0.000 2.532 392 G HA2 -0.266 3.703 3.960 0.015 0.000 0.222 392 G HA3 -0.266 3.703 3.960 0.015 0.000 0.222 392 G C 1.636 176.506 174.900 -0.051 0.000 1.102 392 G CA 0.615 45.711 45.100 -0.007 0.000 0.742 392 G HN 0.393 nan 8.290 nan 0.000 0.577 393 R N -1.174 119.264 120.500 -0.103 0.000 2.317 393 R HA 0.223 4.572 4.340 0.015 0.000 0.208 393 R C 0.612 176.659 176.300 -0.422 0.000 0.914 393 R CA 0.269 56.200 56.100 -0.282 0.000 1.060 393 R CB 0.089 30.131 30.300 -0.430 0.000 1.015 393 R HN 0.511 nan 8.270 nan 0.000 0.498 394 Y N -0.807 119.404 120.300 -0.149 0.000 2.499 394 Y HA 0.377 4.938 4.550 0.019 0.000 0.253 394 Y C 0.542 176.400 175.900 -0.070 0.000 1.105 394 Y CA -0.526 57.509 58.100 -0.108 0.000 1.240 394 Y CB 0.639 39.025 38.460 -0.124 0.000 1.289 394 Y HN -0.183 nan 8.280 nan 0.000 0.534 395 K N 0.000 120.444 120.400 0.073 0.000 2.780 395 K HA 0.000 4.329 4.320 0.015 0.000 0.191 395 K CA 0.000 56.309 56.287 0.037 0.000 0.838 395 K CB 0.000 32.523 32.500 0.038 0.000 1.064 395 K HN 0.000 nan 8.250 nan 0.000 0.543