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 2qb3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFENITAAPX XXXXXXADLF XXXXXXGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE TTKNYLGIDG IPEFGRCTQE LLFGKGSALI NDKRARTAQT DATA SEQUENCE PGGTGALRVA ADFLAKNTSV KRVWVSNPSW PNHKSVFNSA GLEVREYAYY DATA SEQUENCE DAENHTLDFD ALINSLNEAQ AGDVVLFHGC CHNPTGIDPT LEQWQTLAQL DATA SEQUENCE SVEKGWLPLF DFAYQGFARG LEEDAEGLRA FAAMHKELIV ASSYSXNFGL DATA SEQUENCE YNERVGACTL VAADSETVDR AFSQMKAAIR ANYSNPPAHG ASVVATILSN DATA SEQUENCE DALRAIWEQE LTDMRQRIQR MRQLFVNTLQ EKGANRDFSF IIKQNGMFSF DATA SEQUENCE SGLTKEQVLR LREEFGVYAV ASGRVNVAGM TPDNMAPLCE AIVAVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.266 0.000 0.988 1 M CB 0.000 32.312 32.600 -0.479 0.000 1.302 2 F N 1.863 121.812 119.950 -0.002 0.000 2.678 2 F HA 0.309 4.853 4.527 0.029 0.000 0.305 2 F C 2.150 177.948 175.800 -0.003 0.000 1.090 2 F CA 0.351 58.349 58.000 -0.003 0.000 1.272 2 F CB -0.265 38.733 39.000 -0.002 0.000 1.060 2 F HN 0.257 nan 8.300 nan 0.000 0.576 3 E N 0.341 120.622 120.200 0.135 0.000 2.268 3 E HA -0.168 4.199 4.350 0.029 0.000 0.195 3 E C 0.278 176.918 176.600 0.066 0.000 0.995 3 E CA 1.187 57.637 56.400 0.085 0.000 0.836 3 E CB -0.760 28.963 29.700 0.038 0.000 0.763 3 E HN 0.442 nan 8.360 nan 0.000 0.491 4 N N 0.396 119.136 118.700 0.067 0.000 2.214 4 N HA 0.248 5.005 4.740 0.029 0.000 0.214 4 N C -0.138 175.399 175.510 0.046 0.000 1.132 4 N CA -0.276 52.801 53.050 0.046 0.000 0.856 4 N CB 0.591 39.098 38.487 0.033 0.000 1.020 4 N HN 0.072 nan 8.380 nan 0.000 0.509 5 I N 1.242 121.849 120.570 0.062 0.000 2.588 5 I HA -0.022 4.166 4.170 0.029 0.000 0.283 5 I C 0.484 176.611 176.117 0.017 0.000 1.119 5 I CA 0.334 61.658 61.300 0.040 0.000 1.419 5 I CB 0.733 38.754 38.000 0.035 0.000 1.394 5 I HN 0.032 nan 8.210 nan 0.000 0.562 6 T N 6.012 120.570 114.554 0.006 0.000 2.889 6 T HA 0.388 4.755 4.350 0.029 0.000 0.291 6 T C 0.353 175.046 174.700 -0.012 0.000 0.995 6 T CA -0.555 61.544 62.100 -0.002 0.000 1.092 6 T CB 1.169 70.035 68.868 -0.003 0.000 0.954 6 T HN 0.711 nan 8.240 nan 0.000 0.506 7 A N 2.407 125.219 122.820 -0.013 0.000 2.483 7 A HA 0.567 4.905 4.320 0.029 0.000 0.238 7 A C 0.803 178.372 177.584 -0.024 0.000 1.070 7 A CA -0.416 51.609 52.037 -0.020 0.000 0.770 7 A CB -0.216 18.775 19.000 -0.016 0.000 1.008 7 A HN 1.061 nan 8.150 nan 0.000 0.497 8 A N 2.944 125.745 122.820 -0.032 0.000 2.386 8 A HA 0.550 4.887 4.320 0.029 0.000 0.248 8 A C -1.042 176.522 177.584 -0.034 0.000 1.082 8 A CA -0.879 51.136 52.037 -0.036 0.000 0.789 8 A CB -1.128 17.846 19.000 -0.044 0.000 1.025 8 A HN 0.850 nan 8.150 nan 0.000 0.490 18 D N 0.883 121.330 120.400 0.079 0.000 2.117 18 D HA -0.062 4.595 4.640 0.029 0.000 0.197 18 D C 1.876 178.212 176.300 0.060 0.000 0.987 18 D CA 1.504 55.537 54.000 0.055 0.000 0.829 18 D CB -0.166 40.660 40.800 0.043 0.000 0.961 18 D HN 0.472 nan 8.370 nan 0.000 0.460 19 L N -0.236 121.056 121.223 0.115 0.000 2.083 19 L HA -0.085 4.273 4.340 0.029 0.000 0.209 19 L C 1.353 178.294 176.870 0.118 0.000 1.083 19 L CA 0.192 55.132 54.840 0.168 0.000 0.752 19 L CB -0.317 41.917 42.059 0.292 0.000 0.899 19 L HN -0.014 nan 8.230 nan 0.000 0.433 28 K N 0.274 120.755 120.400 0.135 0.000 2.126 28 K HA 0.809 5.147 4.320 0.029 0.000 0.257 28 K C -0.530 176.273 176.600 0.337 0.000 1.007 28 K CA -0.419 56.019 56.287 0.251 0.000 0.928 28 K CB 1.614 34.215 32.500 0.167 0.000 1.013 28 K HN 0.075 nan 8.250 nan 0.000 0.473 29 I N 1.004 121.854 120.570 0.467 0.000 2.644 29 I HA 0.157 4.345 4.170 0.029 0.000 0.291 29 I C -1.229 174.931 176.117 0.071 0.000 1.180 29 I CA -0.965 60.502 61.300 0.278 0.000 1.040 29 I CB 2.180 40.276 38.000 0.160 0.000 1.255 29 I HN 0.628 nan 8.210 nan 0.000 0.422 30 N N 6.498 125.002 118.700 -0.327 0.000 2.527 30 N HA 0.418 5.175 4.740 0.029 0.000 0.236 30 N C -0.241 175.106 175.510 -0.272 0.000 0.999 30 N CA -0.255 52.421 53.050 -0.623 0.000 0.935 30 N CB 1.010 38.665 38.487 -1.387 0.000 1.132 30 N HN 0.586 nan 8.380 nan 0.000 0.511 31 L N 1.556 122.705 121.223 -0.124 0.000 2.791 31 L HA 0.369 4.726 4.340 0.029 0.000 0.239 31 L C 1.580 178.440 176.870 -0.017 0.000 1.203 31 L CA -0.189 54.611 54.840 -0.067 0.000 1.002 31 L CB 0.490 42.523 42.059 -0.042 0.000 1.295 31 L HN 0.484 nan 8.230 nan 0.000 0.504 32 G N -0.051 108.723 108.800 -0.044 0.000 3.126 32 G HA2 0.284 4.261 3.960 0.029 0.000 0.224 32 G HA3 0.284 4.261 3.960 0.029 0.000 0.224 32 G C 0.155 175.080 174.900 0.042 0.000 1.142 32 G CA 0.122 45.229 45.100 0.011 0.000 0.759 32 G HN 0.225 nan 8.290 nan 0.000 0.550 33 I N -0.934 119.688 120.570 0.087 0.000 2.865 33 I HA 0.570 4.758 4.170 0.029 0.000 0.302 33 I C 0.370 176.686 176.117 0.332 0.000 1.140 33 I CA -1.334 60.056 61.300 0.151 0.000 1.021 33 I CB 2.205 40.236 38.000 0.051 0.000 1.233 33 I HN -0.070 nan 8.210 nan 0.000 0.427 34 G N 5.946 115.077 108.800 0.553 0.000 3.401 34 G HA2 0.396 4.373 3.960 0.029 0.000 0.251 34 G HA3 0.396 4.373 3.960 0.029 0.000 0.251 34 G C -0.384 174.623 174.900 0.179 0.000 0.960 34 G CA 0.034 45.462 45.100 0.547 0.000 1.900 34 G HN 0.501 nan 8.290 nan 0.000 0.645 35 V N -0.808 119.129 119.914 0.038 0.000 2.555 35 V HA 0.681 4.819 4.120 0.029 0.000 0.302 35 V C -0.571 175.527 176.094 0.008 0.000 1.038 35 V CA -1.860 60.412 62.300 -0.047 0.000 0.887 35 V CB 1.416 32.968 31.823 -0.451 0.000 0.991 35 V HN 0.313 nan 8.190 nan 0.000 0.434 36 Y N 4.668 125.006 120.300 0.063 0.000 2.411 36 Y HA 0.496 5.062 4.550 0.027 0.000 0.333 36 Y C 0.382 176.306 175.900 0.041 0.000 1.186 36 Y CA 0.320 58.455 58.100 0.057 0.000 1.381 36 Y CB 0.744 39.320 38.460 0.193 0.000 1.273 36 Y HN 0.784 nan 8.280 nan 0.000 0.546 37 K N 4.656 124.566 120.400 -0.817 0.000 2.371 37 K HA 0.216 4.554 4.320 0.029 0.000 0.251 37 K C -1.032 175.007 176.600 -0.934 0.000 0.934 37 K CA -1.068 54.869 56.287 -0.585 0.000 0.798 37 K CB 1.395 33.711 32.500 -0.307 0.000 1.204 37 K HN 0.753 nan 8.250 nan 0.000 0.427 38 D N 0.744 120.934 120.400 -0.350 0.000 2.440 38 D HA -0.070 4.587 4.640 0.029 0.000 0.269 38 D C 0.965 177.205 176.300 -0.099 0.000 1.249 38 D CA -0.208 53.728 54.000 -0.107 0.000 1.055 38 D CB 0.450 41.327 40.800 0.128 0.000 1.104 38 D HN 0.548 nan 8.370 nan 0.000 0.561 39 E N -0.827 119.364 120.200 -0.015 0.000 2.338 39 E HA -0.163 4.204 4.350 0.029 0.000 0.197 39 E C 1.278 177.868 176.600 -0.017 0.000 1.007 39 E CA 1.461 57.850 56.400 -0.018 0.000 0.849 39 E CB -1.011 28.695 29.700 0.010 0.000 0.774 39 E HN 0.598 nan 8.360 nan 0.000 0.506 40 T N -3.340 111.208 114.554 -0.009 0.000 3.107 40 T HA 0.389 4.756 4.350 0.029 0.000 0.249 40 T C 1.386 176.078 174.700 -0.013 0.000 1.096 40 T CA 0.435 62.533 62.100 -0.003 0.000 1.012 40 T CB 0.011 68.886 68.868 0.012 0.000 0.977 40 T HN 0.344 nan 8.240 nan 0.000 0.527 41 G N 1.162 109.938 108.800 -0.040 0.000 2.136 41 G HA2 -0.211 3.766 3.960 0.029 0.000 0.242 41 G HA3 -0.211 3.766 3.960 0.029 0.000 0.242 41 G C -0.178 174.699 174.900 -0.038 0.000 0.989 41 G CA 0.162 45.232 45.100 -0.049 0.000 0.682 41 G HN 0.699 nan 8.290 nan 0.000 0.522 42 K N -0.472 119.914 120.400 -0.025 0.000 2.238 42 K HA 0.715 5.052 4.320 0.029 0.000 0.239 42 K C -0.473 176.141 176.600 0.024 0.000 0.987 42 K CA -0.667 55.623 56.287 0.005 0.000 0.857 42 K CB 1.611 34.129 32.500 0.031 0.000 1.154 42 K HN 0.007 nan 8.250 nan 0.000 0.439 43 T N 3.530 118.118 114.554 0.056 0.000 3.154 43 T HA 0.252 4.619 4.350 0.029 0.000 0.381 43 T C -2.260 172.540 174.700 0.167 0.000 1.368 43 T CA -1.326 60.852 62.100 0.129 0.000 1.155 43 T CB 0.437 69.343 68.868 0.063 0.000 1.120 43 T HN 0.424 nan 8.240 nan 0.000 0.570 44 P HA 0.369 nan 4.420 nan 0.000 0.276 44 P C -0.306 177.102 177.300 0.180 0.000 1.252 44 P CA -0.520 62.673 63.100 0.155 0.000 0.802 44 P CB 0.774 32.558 31.700 0.140 0.000 1.035 45 V N 1.776 121.778 119.914 0.146 0.000 2.555 45 V HA -0.015 4.123 4.120 0.029 0.000 0.286 45 V C 0.987 177.162 176.094 0.135 0.000 1.044 45 V CA -0.383 62.007 62.300 0.150 0.000 1.026 45 V CB 0.027 31.926 31.823 0.126 0.000 0.981 45 V HN 0.356 nan 8.190 nan 0.000 0.480 46 L N 4.632 125.942 121.223 0.145 0.000 2.506 46 L HA 0.059 4.416 4.340 0.029 0.000 0.281 46 L C 1.775 178.708 176.870 0.105 0.000 1.228 46 L CA 1.008 55.922 54.840 0.123 0.000 0.850 46 L CB 0.295 42.442 42.059 0.147 0.000 1.110 46 L HN 0.807 nan 8.230 nan 0.000 0.496 47 T N -0.073 114.530 114.554 0.082 0.000 2.746 47 T HA -0.180 4.187 4.350 0.029 0.000 0.267 47 T C 1.896 176.642 174.700 0.077 0.000 1.039 47 T CA 1.669 63.810 62.100 0.070 0.000 1.142 47 T CB -0.138 68.760 68.868 0.050 0.000 0.866 47 T HN 0.864 nan 8.240 nan 0.000 0.444 48 S N 1.331 117.087 115.700 0.093 0.000 2.370 48 S HA -0.117 4.370 4.470 0.029 0.000 0.226 48 S C 2.153 176.812 174.600 0.098 0.000 1.033 48 S CA 1.171 59.434 58.200 0.106 0.000 1.011 48 S CB -1.000 62.305 63.200 0.174 0.000 0.852 48 S HN 0.312 nan 8.310 nan 0.000 0.457 49 V N 2.313 122.300 119.914 0.121 0.000 2.307 49 V HA -0.111 4.026 4.120 0.029 0.000 0.245 49 V C 2.842 178.983 176.094 0.078 0.000 1.045 49 V CA 1.738 64.097 62.300 0.099 0.000 1.024 49 V CB -0.604 31.299 31.823 0.133 0.000 0.651 49 V HN 0.398 nan 8.190 nan 0.000 0.449 50 K N 0.489 120.941 120.400 0.087 0.000 2.063 50 K HA -0.190 4.147 4.320 0.029 0.000 0.208 50 K C 2.132 178.777 176.600 0.075 0.000 1.048 50 K CA 1.512 57.848 56.287 0.082 0.000 0.928 50 K CB -0.395 32.151 32.500 0.075 0.000 0.713 50 K HN 0.466 nan 8.250 nan 0.000 0.442 51 K N 0.361 120.802 120.400 0.067 0.000 2.057 51 K HA -0.089 4.248 4.320 0.029 0.000 0.207 51 K C 2.218 178.864 176.600 0.077 0.000 1.049 51 K CA 1.305 57.632 56.287 0.066 0.000 0.931 51 K CB -0.166 32.363 32.500 0.049 0.000 0.714 51 K HN 0.115 nan 8.250 nan 0.000 0.440 52 A N 1.643 124.492 122.820 0.050 0.000 1.930 52 A HA -0.190 4.147 4.320 0.029 0.000 0.217 52 A C 1.883 179.510 177.584 0.072 0.000 1.175 52 A CA 1.393 53.451 52.037 0.035 0.000 0.627 52 A CB -0.326 18.653 19.000 -0.035 0.000 0.815 52 A HN 0.285 nan 8.150 nan 0.000 0.443 53 E N -0.894 119.342 120.200 0.060 0.000 2.110 53 E HA -0.252 4.115 4.350 0.029 0.000 0.193 53 E C 2.201 178.871 176.600 0.116 0.000 0.988 53 E CA 1.304 57.765 56.400 0.101 0.000 0.804 53 E CB -0.117 29.677 29.700 0.156 0.000 0.745 53 E HN 0.718 nan 8.360 nan 0.000 0.458 54 Q N 0.417 120.280 119.800 0.105 0.000 2.061 54 Q HA -0.242 4.115 4.340 0.029 0.000 0.204 54 Q C 1.869 177.923 176.000 0.090 0.000 0.984 54 Q CA 1.683 57.539 55.803 0.088 0.000 0.846 54 Q CB -0.507 28.284 28.738 0.088 0.000 0.902 54 Q HN 0.417 nan 8.270 nan 0.000 0.421 55 Y N -0.018 120.286 120.300 0.006 0.000 2.181 55 Y HA -0.191 4.374 4.550 0.025 0.000 0.288 55 Y C 1.710 177.607 175.900 -0.004 0.000 1.146 55 Y CA 1.817 59.915 58.100 -0.003 0.000 1.164 55 Y CB -0.057 38.396 38.460 -0.012 0.000 0.982 55 Y HN 0.157 nan 8.280 nan 0.000 0.515 56 L N -0.804 120.483 121.223 0.106 0.000 2.093 56 L HA -0.200 4.158 4.340 0.029 0.000 0.208 56 L C 2.378 179.232 176.870 -0.027 0.000 1.085 56 L CA 0.978 55.835 54.840 0.028 0.000 0.755 56 L CB -0.673 41.425 42.059 0.064 0.000 0.904 56 L HN 0.327 nan 8.230 nan 0.000 0.435 57 L N 0.110 121.335 121.223 0.003 0.000 2.083 57 L HA -0.211 4.147 4.340 0.029 0.000 0.209 57 L C 2.279 179.110 176.870 -0.065 0.000 1.083 57 L CA 1.828 56.660 54.840 -0.013 0.000 0.752 57 L CB -0.394 41.670 42.059 0.009 0.000 0.899 57 L HN 0.205 nan 8.230 nan 0.000 0.433 58 E N -0.993 119.138 120.200 -0.115 0.000 2.216 58 E HA -0.080 4.287 4.350 0.029 0.000 0.192 58 E C 1.342 177.821 176.600 -0.202 0.000 0.988 58 E CA 0.908 57.218 56.400 -0.151 0.000 0.834 58 E CB 0.043 29.637 29.700 -0.177 0.000 0.772 58 E HN 0.581 nan 8.360 nan 0.000 0.479 59 N N 0.255 118.789 118.700 -0.277 0.000 2.332 59 N HA 0.026 4.783 4.740 0.029 0.000 0.190 59 N C -0.229 175.191 175.510 -0.150 0.000 1.117 59 N CA 0.130 53.010 53.050 -0.283 0.000 0.883 59 N CB 0.647 38.806 38.487 -0.548 0.000 1.089 59 N HN 0.105 nan 8.380 nan 0.000 0.480 60 E N 1.017 121.154 120.200 -0.106 0.000 2.415 60 E HA 0.018 4.386 4.350 0.029 0.000 0.263 60 E C 0.585 177.154 176.600 -0.051 0.000 0.995 60 E CA 0.392 56.759 56.400 -0.056 0.000 0.915 60 E CB 0.694 30.377 29.700 -0.029 0.000 0.951 60 E HN 0.243 nan 8.360 nan 0.000 0.449 61 T N -0.942 113.588 114.554 -0.041 0.000 3.040 61 T HA 0.121 4.488 4.350 0.029 0.000 0.266 61 T C 0.411 175.092 174.700 -0.032 0.000 1.005 61 T CA -0.343 61.735 62.100 -0.036 0.000 0.906 61 T CB 0.696 69.544 68.868 -0.032 0.000 1.082 61 T HN 0.331 nan 8.240 nan 0.000 0.531 62 T N 0.378 114.912 114.554 -0.033 0.000 2.830 62 T HA 0.431 4.798 4.350 0.029 0.000 0.322 62 T C -1.179 173.492 174.700 -0.047 0.000 1.501 62 T CA -0.716 61.360 62.100 -0.039 0.000 1.036 62 T CB 1.541 70.389 68.868 -0.033 0.000 1.379 62 T HN -0.168 nan 8.240 nan 0.000 0.493 63 K N 2.252 122.610 120.400 -0.070 0.000 2.514 63 K HA 0.243 4.581 4.320 0.029 0.000 0.207 63 K C 0.456 176.968 176.600 -0.146 0.000 1.035 63 K CA -0.484 55.747 56.287 -0.093 0.000 1.113 63 K CB -0.198 32.239 32.500 -0.106 0.000 0.846 63 K HN 0.425 nan 8.250 nan 0.000 0.491 64 N N 1.243 119.875 118.700 -0.114 0.000 2.407 64 N HA -0.114 4.644 4.740 0.029 0.000 0.250 64 N C -0.469 174.993 175.510 -0.080 0.000 1.236 64 N CA 0.294 53.269 53.050 -0.126 0.000 0.879 64 N CB 0.208 38.677 38.487 -0.029 0.000 1.088 64 N HN -0.034 nan 8.380 nan 0.000 0.450 65 Y N 1.744 122.045 120.300 0.002 0.000 2.904 65 Y HA -0.078 4.491 4.550 0.033 0.000 0.336 65 Y C 1.036 176.938 175.900 0.003 0.000 1.263 65 Y CA 0.325 58.427 58.100 0.004 0.000 1.547 65 Y CB 0.123 38.586 38.460 0.005 0.000 1.272 65 Y HN 0.279 nan 8.280 nan 0.000 0.596 66 L N 2.482 123.812 121.223 0.177 0.000 2.472 66 L HA 0.274 4.631 4.340 0.029 0.000 0.260 66 L C 1.327 178.258 176.870 0.101 0.000 1.209 66 L CA -0.285 54.616 54.840 0.103 0.000 0.817 66 L CB 0.062 42.157 42.059 0.060 0.000 1.106 66 L HN 0.833 nan 8.230 nan 0.000 0.479 67 G N 0.211 109.052 108.800 0.068 0.000 2.690 67 G HA2 0.147 4.124 3.960 0.029 0.000 0.239 67 G HA3 0.147 4.124 3.960 0.029 0.000 0.239 67 G C 0.988 175.911 174.900 0.037 0.000 1.233 67 G CA -0.440 44.688 45.100 0.047 0.000 0.847 67 G HN 0.681 nan 8.290 nan 0.000 0.588 68 I N 0.360 120.930 120.570 -0.001 0.000 2.248 68 I HA -0.196 3.991 4.170 0.029 0.000 0.248 68 I C 2.109 178.233 176.117 0.012 0.000 1.107 68 I CA 1.776 63.056 61.300 -0.034 0.000 1.373 68 I CB -0.128 37.810 38.000 -0.105 0.000 1.055 68 I HN 0.598 nan 8.210 nan 0.000 0.418 69 D N 0.347 120.783 120.400 0.059 0.000 2.340 69 D HA 0.180 4.838 4.640 0.029 0.000 0.220 69 D C 1.078 177.468 176.300 0.150 0.000 1.039 69 D CA 0.796 54.888 54.000 0.154 0.000 0.866 69 D CB -0.195 40.801 40.800 0.327 0.000 0.913 69 D HN 0.394 nan 8.370 nan 0.000 0.523 70 G N 0.579 109.434 108.800 0.090 0.000 2.568 70 G HA2 -0.218 3.759 3.960 0.029 0.000 0.222 70 G HA3 -0.218 3.759 3.960 0.029 0.000 0.222 70 G C -0.513 174.414 174.900 0.045 0.000 1.321 70 G CA -0.372 44.749 45.100 0.034 0.000 0.893 70 G HN 0.292 nan 8.290 nan 0.000 0.569 71 I N 2.587 123.157 120.570 0.000 0.000 2.471 71 I HA 0.180 4.367 4.170 0.029 0.000 0.286 71 I C -0.959 175.221 176.117 0.106 0.000 1.079 71 I CA -1.539 59.782 61.300 0.035 0.000 1.398 71 I CB 1.598 39.593 38.000 -0.008 0.000 1.403 71 I HN 0.302 nan 8.210 nan 0.000 0.530 72 P HA -0.214 nan 4.420 nan 0.000 0.215 72 P C 1.415 178.754 177.300 0.065 0.000 1.157 72 P CA 1.040 64.184 63.100 0.074 0.000 0.874 72 P CB 0.276 32.004 31.700 0.047 0.000 0.790 73 E N -1.013 119.216 120.200 0.048 0.000 2.118 73 E HA -0.212 4.155 4.350 0.029 0.000 0.195 73 E C 1.750 178.360 176.600 0.018 0.000 0.992 73 E CA 1.088 57.497 56.400 0.015 0.000 0.804 73 E CB -1.178 28.521 29.700 -0.003 0.000 0.741 73 E HN 0.167 nan 8.360 nan 0.000 0.458 74 F N 0.042 119.933 119.950 -0.099 0.000 2.126 74 F HA -0.074 4.470 4.527 0.028 0.000 0.299 74 F C 2.020 177.774 175.800 -0.077 0.000 1.096 74 F CA 2.111 60.030 58.000 -0.134 0.000 1.255 74 F CB -0.677 38.241 39.000 -0.135 0.000 0.997 74 F HN 0.116 nan 8.300 nan 0.000 0.479 75 G N 0.187 109.051 108.800 0.107 0.000 2.418 75 G HA2 -0.222 3.755 3.960 0.029 0.000 0.217 75 G HA3 -0.222 3.755 3.960 0.029 0.000 0.217 75 G C 1.806 176.657 174.900 -0.081 0.000 1.158 75 G CA 0.683 45.794 45.100 0.017 0.000 0.771 75 G HN 0.317 nan 8.290 nan 0.000 0.545 76 R N -0.570 119.895 120.500 -0.058 0.000 2.081 76 R HA -0.051 4.306 4.340 0.029 0.000 0.235 76 R C 2.682 178.918 176.300 -0.107 0.000 1.131 76 R CA 1.368 57.429 56.100 -0.064 0.000 0.960 76 R CB -0.696 29.578 30.300 -0.042 0.000 0.856 76 R HN 0.381 nan 8.270 nan 0.000 0.436 77 C N -0.182 119.023 119.300 -0.159 0.000 2.440 77 C HA -0.049 4.428 4.460 0.029 0.000 0.278 77 C C 2.698 177.551 174.990 -0.228 0.000 1.295 77 C CA 0.882 59.787 59.018 -0.190 0.000 1.738 77 C CB -0.740 26.856 27.740 -0.241 0.000 1.987 77 C HN 0.539 nan 8.230 nan 0.000 0.492 78 T N 0.613 114.975 114.554 -0.321 0.000 2.708 78 T HA -0.212 4.155 4.350 0.029 0.000 0.266 78 T C 1.838 176.384 174.700 -0.257 0.000 1.037 78 T CA 1.464 63.391 62.100 -0.287 0.000 1.146 78 T CB -0.300 68.343 68.868 -0.376 0.000 0.865 78 T HN 0.640 nan 8.240 nan 0.000 0.435 79 Q N 0.471 120.159 119.800 -0.188 0.000 2.124 79 Q HA -0.116 4.241 4.340 0.029 0.000 0.202 79 Q C 2.369 178.295 176.000 -0.124 0.000 0.977 79 Q CA 1.179 56.901 55.803 -0.135 0.000 0.850 79 Q CB -0.115 28.659 28.738 0.061 0.000 0.901 79 Q HN 0.633 nan 8.270 nan 0.000 0.429 80 E N 0.547 120.690 120.200 -0.095 0.000 2.072 80 E HA -0.149 4.218 4.350 0.029 0.000 0.191 80 E C 2.048 178.578 176.600 -0.116 0.000 0.985 80 E CA 0.665 57.025 56.400 -0.067 0.000 0.801 80 E CB -0.021 29.647 29.700 -0.054 0.000 0.750 80 E HN 0.315 nan 8.360 nan 0.000 0.452 81 L N 0.659 121.787 121.223 -0.157 0.000 2.046 81 L HA -0.210 4.148 4.340 0.029 0.000 0.208 81 L C 2.398 179.076 176.870 -0.320 0.000 1.077 81 L CA 0.976 55.715 54.840 -0.168 0.000 0.747 81 L CB -0.240 41.751 42.059 -0.114 0.000 0.896 81 L HN 0.201 nan 8.230 nan 0.000 0.432 82 L N -1.852 119.059 121.223 -0.519 0.000 2.044 82 L HA -0.153 4.204 4.340 0.029 0.000 0.205 82 L C 2.009 178.464 176.870 -0.693 0.000 1.075 82 L CA 1.204 55.538 54.840 -0.845 0.000 0.747 82 L CB -0.275 40.964 42.059 -1.368 0.000 0.903 82 L HN 0.169 nan 8.230 nan 0.000 0.435 83 F N -0.581 119.268 119.950 -0.169 0.000 2.717 83 F HA 0.424 4.969 4.527 0.030 0.000 0.297 83 F C 1.178 176.918 175.800 -0.100 0.000 1.113 83 F CA -0.013 57.907 58.000 -0.132 0.000 1.319 83 F CB -0.153 38.783 39.000 -0.106 0.000 1.097 83 F HN 0.043 nan 8.300 nan 0.000 0.595 84 G N 1.607 110.430 108.800 0.037 0.000 2.788 84 G HA2 -0.194 3.784 3.960 0.029 0.000 0.686 84 G HA3 -0.194 3.784 3.960 0.029 0.000 0.686 84 G C -0.539 174.377 174.900 0.026 0.000 1.147 84 G CA -1.018 44.090 45.100 0.014 0.000 0.755 84 G HN 0.214 nan 8.290 nan 0.000 0.634 85 K N 0.764 121.167 120.400 0.004 0.000 2.448 85 K HA 0.441 4.778 4.320 0.029 0.000 0.278 85 K C 1.611 178.214 176.600 0.005 0.000 1.009 85 K CA 1.326 57.615 56.287 0.002 0.000 0.995 85 K CB 0.075 32.571 32.500 -0.007 0.000 0.917 85 K HN 2.342 nan 8.250 nan 0.000 0.481 86 G N 2.034 110.836 108.800 0.003 0.000 2.179 86 G HA2 -0.303 3.675 3.960 0.029 0.000 0.260 86 G HA3 -0.303 3.675 3.960 0.029 0.000 0.260 86 G C 0.134 175.032 174.900 -0.004 0.000 0.977 86 G CA 0.466 45.565 45.100 -0.003 0.000 0.641 86 G HN 0.723 nan 8.290 nan 0.000 0.533 87 S N 0.230 115.935 115.700 0.008 0.000 2.558 87 S HA 0.440 4.927 4.470 0.029 0.000 0.291 87 S C 1.979 176.555 174.600 -0.040 0.000 1.306 87 S CA 0.742 58.939 58.200 -0.005 0.000 1.056 87 S CB 0.765 63.982 63.200 0.028 0.000 0.836 87 S HN 1.715 nan 8.310 nan 0.000 0.504 88 A N 4.984 127.770 122.820 -0.056 0.000 1.978 88 A HA -0.040 4.298 4.320 0.029 0.000 0.220 88 A C 1.969 179.490 177.584 -0.104 0.000 1.170 88 A CA 1.345 53.342 52.037 -0.068 0.000 0.636 88 A CB -0.621 18.343 19.000 -0.061 0.000 0.810 88 A HN 0.795 nan 8.150 nan 0.000 0.448 89 L N -0.418 120.700 121.223 -0.175 0.000 2.083 89 L HA -0.154 4.203 4.340 0.029 0.000 0.209 89 L C 2.339 179.097 176.870 -0.186 0.000 1.083 89 L CA 1.571 56.250 54.840 -0.268 0.000 0.752 89 L CB -0.445 41.250 42.059 -0.608 0.000 0.899 89 L HN 0.418 nan 8.230 nan 0.000 0.433 90 I N -1.173 119.327 120.570 -0.117 0.000 2.277 90 I HA -0.189 3.998 4.170 0.029 0.000 0.243 90 I C 2.011 178.100 176.117 -0.047 0.000 1.094 90 I CA 0.618 61.888 61.300 -0.050 0.000 1.393 90 I CB -0.368 37.636 38.000 0.007 0.000 1.078 90 I HN 0.260 nan 8.210 nan 0.000 0.417 91 N N 0.990 119.664 118.700 -0.044 0.000 2.149 91 N HA -0.178 4.580 4.740 0.029 0.000 0.188 91 N C 1.073 176.560 175.510 -0.039 0.000 1.019 91 N CA 1.345 54.374 53.050 -0.035 0.000 0.857 91 N CB -0.364 38.104 38.487 -0.031 0.000 0.997 91 N HN 0.325 nan 8.380 nan 0.000 0.426 92 D N 0.483 120.853 120.400 -0.051 0.000 2.340 92 D HA 0.051 4.709 4.640 0.029 0.000 0.220 92 D C 0.051 176.321 176.300 -0.050 0.000 1.039 92 D CA 0.115 54.087 54.000 -0.048 0.000 0.866 92 D CB 0.104 40.873 40.800 -0.053 0.000 0.913 92 D HN 0.212 nan 8.370 nan 0.000 0.523 93 K N -0.118 120.249 120.400 -0.056 0.000 3.096 93 K HA -0.238 4.099 4.320 0.029 0.000 0.266 93 K C 0.781 177.340 176.600 -0.068 0.000 1.043 93 K CA 0.225 56.477 56.287 -0.057 0.000 0.758 93 K CB -1.169 31.307 32.500 -0.040 0.000 1.260 93 K HN 0.201 nan 8.250 nan 0.000 0.481 94 R N -0.131 120.316 120.500 -0.089 0.000 2.297 94 R HA 0.158 4.516 4.340 0.029 0.000 0.197 94 R C 0.615 176.851 176.300 -0.107 0.000 0.943 94 R CA 0.708 56.753 56.100 -0.092 0.000 1.038 94 R CB 0.569 30.804 30.300 -0.109 0.000 0.957 94 R HN 0.304 nan 8.270 nan 0.000 0.484 95 A N 1.045 123.793 122.820 -0.120 0.000 2.365 95 A HA 0.641 4.979 4.320 0.029 0.000 0.318 95 A C -0.698 176.781 177.584 -0.175 0.000 1.091 95 A CA -0.786 51.189 52.037 -0.103 0.000 0.763 95 A CB 1.205 20.196 19.000 -0.015 0.000 1.248 95 A HN -0.024 nan 8.150 nan 0.000 0.442 96 R N 0.895 121.211 120.500 -0.306 0.000 2.670 96 R HA 0.692 5.050 4.340 0.029 0.000 0.289 96 R C -1.203 174.764 176.300 -0.554 0.000 0.965 96 R CA -0.385 55.305 56.100 -0.684 0.000 0.899 96 R CB 1.876 31.273 30.300 -1.506 0.000 1.173 96 R HN 0.708 nan 8.270 nan 0.000 0.456 97 T N 1.088 115.418 114.554 -0.374 0.000 2.824 97 T HA 0.604 4.971 4.350 0.029 0.000 0.282 97 T C -0.641 174.210 174.700 0.251 0.000 0.993 97 T CA -0.575 61.517 62.100 -0.013 0.000 0.967 97 T CB 1.810 70.695 68.868 0.027 0.000 0.960 97 T HN 0.594 nan 8.240 nan 0.000 0.441 98 A N 3.203 126.269 122.820 0.411 0.000 2.288 98 A HA 0.557 4.894 4.320 0.029 0.000 0.320 98 A C 0.166 177.938 177.584 0.312 0.000 1.217 98 A CA -0.709 51.568 52.037 0.400 0.000 0.840 98 A CB 0.664 19.849 19.000 0.308 0.000 1.179 98 A HN 0.800 nan 8.150 nan 0.000 0.504 99 Q N 1.877 121.847 119.800 0.282 0.000 2.311 99 Q HA 0.345 4.702 4.340 0.029 0.000 0.272 99 Q C -0.005 176.065 176.000 0.116 0.000 1.012 99 Q CA 0.672 56.581 55.803 0.177 0.000 0.891 99 Q CB 0.421 29.054 28.738 -0.175 0.000 1.201 99 Q HN 0.829 nan 8.270 nan 0.000 0.391 100 T N 0.757 115.366 114.554 0.091 0.000 2.887 100 T HA 0.588 4.955 4.350 0.029 0.000 0.292 100 T C -2.725 171.913 174.700 -0.104 0.000 1.087 100 T CA -2.075 60.054 62.100 0.048 0.000 1.009 100 T CB 1.776 70.716 68.868 0.121 0.000 1.203 100 T HN 0.471 nan 8.240 nan 0.000 0.518 101 P HA 0.410 nan 4.420 nan 0.000 0.252 101 P C 0.742 177.976 177.300 -0.109 0.000 1.727 101 P CA 0.703 63.657 63.100 -0.244 0.000 1.134 101 P CB -0.406 31.041 31.700 -0.420 0.000 1.876 102 G N 2.841 111.612 108.800 -0.049 0.000 2.796 102 G HA2 -0.139 3.838 3.960 0.029 0.000 0.571 102 G HA3 -0.139 3.838 3.960 0.029 0.000 0.571 102 G C 0.918 175.813 174.900 -0.008 0.000 1.370 102 G CA -0.467 44.624 45.100 -0.016 0.000 0.856 102 G HN 0.442 nan 8.290 nan 0.000 0.538 103 G N -1.384 107.390 108.800 -0.044 0.000 2.422 103 G HA2 0.093 4.070 3.960 0.029 0.000 0.218 103 G HA3 0.093 4.070 3.960 0.029 0.000 0.218 103 G C 1.854 176.755 174.900 0.002 0.000 1.140 103 G CA 2.372 47.437 45.100 -0.057 0.000 0.775 103 G HN 1.243 nan 8.290 nan 0.000 0.545 104 T N 1.083 115.656 114.554 0.032 0.000 2.708 104 T HA -0.067 4.301 4.350 0.029 0.000 0.266 104 T C 2.520 177.266 174.700 0.077 0.000 1.037 104 T CA 1.477 63.654 62.100 0.128 0.000 1.146 104 T CB -0.639 68.344 68.868 0.191 0.000 0.865 104 T HN 0.338 nan 8.240 nan 0.000 0.435 105 G N 1.094 109.919 108.800 0.041 0.000 2.442 105 G HA2 -0.066 3.911 3.960 0.029 0.000 0.219 105 G HA3 -0.066 3.911 3.960 0.029 0.000 0.219 105 G C 1.828 176.791 174.900 0.106 0.000 1.141 105 G CA 0.946 46.073 45.100 0.046 0.000 0.763 105 G HN 0.591 nan 8.290 nan 0.000 0.554 106 A N 0.560 123.438 122.820 0.097 0.000 1.902 106 A HA 0.084 4.422 4.320 0.029 0.000 0.217 106 A C 2.440 180.115 177.584 0.152 0.000 1.181 106 A CA 1.313 53.429 52.037 0.132 0.000 0.623 106 A CB -0.400 18.668 19.000 0.113 0.000 0.818 106 A HN 0.359 nan 8.150 nan 0.000 0.443 107 L N -1.100 120.202 121.223 0.132 0.000 2.046 107 L HA -0.192 4.165 4.340 0.029 0.000 0.208 107 L C 2.758 179.694 176.870 0.111 0.000 1.077 107 L CA 1.747 56.670 54.840 0.139 0.000 0.747 107 L CB -0.419 41.688 42.059 0.079 0.000 0.896 107 L HN 0.405 nan 8.230 nan 0.000 0.432 108 R N 0.218 120.762 120.500 0.074 0.000 2.073 108 R HA -0.119 4.238 4.340 0.029 0.000 0.234 108 R C 2.038 178.427 176.300 0.148 0.000 1.134 108 R CA 1.758 57.904 56.100 0.078 0.000 0.952 108 R CB -0.995 29.347 30.300 0.071 0.000 0.850 108 R HN 0.100 nan 8.270 nan 0.000 0.433 109 V N 1.103 121.122 119.914 0.174 0.000 2.287 109 V HA -0.243 3.894 4.120 0.029 0.000 0.248 109 V C 2.404 178.639 176.094 0.234 0.000 1.053 109 V CA 2.048 64.459 62.300 0.185 0.000 1.027 109 V CB -1.063 30.869 31.823 0.182 0.000 0.646 109 V HN 0.572 nan 8.190 nan 0.000 0.447 110 A N -0.117 122.854 122.820 0.253 0.000 1.877 110 A HA -0.150 4.188 4.320 0.029 0.000 0.216 110 A C 2.432 180.245 177.584 0.382 0.000 1.186 110 A CA 2.251 54.490 52.037 0.337 0.000 0.620 110 A CB -0.842 18.355 19.000 0.328 0.000 0.822 110 A HN 0.587 nan 8.150 nan 0.000 0.443 111 A N -0.113 122.913 122.820 0.343 0.000 1.877 111 A HA -0.184 4.154 4.320 0.029 0.000 0.216 111 A C 1.807 179.524 177.584 0.222 0.000 1.186 111 A CA 1.915 54.154 52.037 0.337 0.000 0.620 111 A CB -0.605 18.616 19.000 0.367 0.000 0.822 111 A HN 0.460 nan 8.150 nan 0.000 0.443 112 D N -1.082 119.435 120.400 0.194 0.000 2.117 112 D HA -0.124 4.533 4.640 0.029 0.000 0.197 112 D C 1.623 178.012 176.300 0.148 0.000 0.987 112 D CA 1.309 55.393 54.000 0.140 0.000 0.829 112 D CB -0.471 40.400 40.800 0.119 0.000 0.961 112 D HN 0.470 nan 8.370 nan 0.000 0.460 113 F N 1.528 121.523 119.950 0.076 0.000 2.095 113 F HA -0.161 4.384 4.527 0.030 0.000 0.298 113 F C 2.070 177.917 175.800 0.077 0.000 1.104 113 F CA 1.285 59.326 58.000 0.068 0.000 1.232 113 F CB -0.489 38.562 39.000 0.085 0.000 0.987 113 F HN -0.115 nan 8.300 nan 0.000 0.475 114 L N 0.058 121.212 121.223 -0.115 0.000 2.056 114 L HA -0.157 4.201 4.340 0.029 0.000 0.207 114 L C 2.845 179.624 176.870 -0.152 0.000 1.078 114 L CA 1.160 55.871 54.840 -0.216 0.000 0.749 114 L CB -1.252 40.831 42.059 0.040 0.000 0.901 114 L HN 0.289 nan 8.230 nan 0.000 0.433 115 A N -0.169 122.625 122.820 -0.044 0.000 1.933 115 A HA -0.235 4.103 4.320 0.029 0.000 0.218 115 A C 2.401 179.951 177.584 -0.057 0.000 1.175 115 A CA 1.836 53.858 52.037 -0.024 0.000 0.628 115 A CB -0.342 18.672 19.000 0.022 0.000 0.814 115 A HN 0.314 nan 8.150 nan 0.000 0.444 116 K N -1.159 119.194 120.400 -0.079 0.000 2.314 116 K HA 0.029 4.367 4.320 0.029 0.000 0.198 116 K C 0.623 177.157 176.600 -0.110 0.000 1.045 116 K CA 0.886 57.132 56.287 -0.069 0.000 0.988 116 K CB 0.052 32.532 32.500 -0.035 0.000 0.783 116 K HN 0.463 nan 8.250 nan 0.000 0.484 117 N N 0.453 119.020 118.700 -0.223 0.000 2.171 117 N HA 0.004 4.761 4.740 0.029 0.000 0.212 117 N C -0.133 175.243 175.510 -0.222 0.000 1.184 117 N CA 0.328 53.232 53.050 -0.244 0.000 0.888 117 N CB 1.527 39.789 38.487 -0.375 0.000 1.038 117 N HN 0.231 nan 8.380 nan 0.000 0.517 118 T N -2.546 111.888 114.554 -0.199 0.000 2.804 118 T HA 0.252 4.620 4.350 0.029 0.000 0.290 118 T C 0.824 175.488 174.700 -0.059 0.000 1.099 118 T CA -0.545 61.485 62.100 -0.117 0.000 1.011 118 T CB 1.468 70.262 68.868 -0.123 0.000 1.291 118 T HN -0.078 nan 8.240 nan 0.000 0.523 119 S N -0.421 115.267 115.700 -0.019 0.000 2.650 119 S HA 0.203 4.690 4.470 0.029 0.000 0.219 119 S C 0.678 175.284 174.600 0.010 0.000 0.960 119 S CA -0.462 57.739 58.200 0.001 0.000 0.925 119 S CB -0.701 62.511 63.200 0.020 0.000 0.775 119 S HN 0.665 nan 8.310 nan 0.000 0.525 120 V N 2.370 122.286 119.914 0.003 0.000 2.599 120 V HA 0.099 4.237 4.120 0.029 0.000 0.300 120 V C 0.987 177.082 176.094 0.002 0.000 1.034 120 V CA 0.594 62.903 62.300 0.015 0.000 1.115 120 V CB 0.725 32.556 31.823 0.013 0.000 0.934 120 V HN 0.481 nan 8.190 nan 0.000 0.485 121 K N 3.254 123.657 120.400 0.005 0.000 2.464 121 K HA 0.305 4.642 4.320 0.029 0.000 0.206 121 K C 0.653 177.228 176.600 -0.043 0.000 1.186 121 K CA -0.155 56.125 56.287 -0.011 0.000 0.990 121 K CB 0.936 33.434 32.500 -0.002 0.000 1.003 121 K HN 0.535 nan 8.250 nan 0.000 0.562 122 R N 0.992 121.459 120.500 -0.056 0.000 2.673 122 R HA 0.421 4.778 4.340 0.029 0.000 0.281 122 R C -1.761 174.428 176.300 -0.184 0.000 0.991 122 R CA -0.517 55.496 56.100 -0.145 0.000 0.896 122 R CB 2.060 32.285 30.300 -0.125 0.000 1.201 122 R HN -0.185 nan 8.270 nan 0.000 0.457 123 V N 3.538 123.246 119.914 -0.342 0.000 2.588 123 V HA 0.459 4.596 4.120 0.029 0.000 0.304 123 V C -1.103 174.735 176.094 -0.428 0.000 1.042 123 V CA -0.762 61.297 62.300 -0.402 0.000 0.877 123 V CB 1.622 32.952 31.823 -0.821 0.000 0.996 123 V HN 0.703 nan 8.190 nan 0.000 0.425 124 W N 4.491 125.624 121.300 -0.279 0.000 2.361 124 W HA 0.674 5.351 4.660 0.028 0.000 0.309 124 W C -0.057 176.399 176.519 -0.104 0.000 1.122 124 W CA -0.513 56.736 57.345 -0.159 0.000 1.208 124 W CB 1.653 30.989 29.460 -0.206 0.000 1.246 124 W HN 0.531 nan 8.180 nan 0.000 0.490 125 V N 0.770 120.714 119.914 0.051 0.000 2.962 125 V HA 0.729 4.866 4.120 0.029 0.000 0.313 125 V C 0.115 175.868 176.094 -0.567 0.000 1.099 125 V CA -1.348 60.865 62.300 -0.145 0.000 0.971 125 V CB 1.235 33.002 31.823 -0.092 0.000 1.028 125 V HN 0.530 nan 8.190 nan 0.000 0.430 126 S N 2.114 117.278 115.700 -0.893 0.000 2.572 126 S HA 0.301 4.788 4.470 0.029 0.000 0.279 126 S C -0.030 174.323 174.600 -0.412 0.000 1.341 126 S CA -0.153 57.370 58.200 -1.127 0.000 1.043 126 S CB 0.401 63.050 63.200 -0.919 0.000 0.887 126 S HN 1.167 nan 8.310 nan 0.000 0.516 127 N N 3.045 121.600 118.700 -0.241 0.000 2.501 127 N HA 0.482 5.239 4.740 0.029 0.000 0.245 127 N C -2.644 172.928 175.510 0.103 0.000 0.974 127 N CA -2.050 50.984 53.050 -0.026 0.000 0.941 127 N CB 1.003 39.505 38.487 0.024 0.000 1.122 127 N HN 0.430 nan 8.380 nan 0.000 0.507 128 P HA 0.348 nan 4.420 nan 0.000 0.280 128 P C -0.716 176.606 177.300 0.038 0.000 1.272 128 P CA -0.454 62.716 63.100 0.117 0.000 0.819 128 P CB 1.758 33.605 31.700 0.245 0.000 1.122 129 S N -0.955 114.772 115.700 0.044 0.000 2.840 129 S HA 0.472 4.959 4.470 0.029 0.000 0.307 129 S C -1.737 172.947 174.600 0.140 0.000 1.180 129 S CA -0.668 57.589 58.200 0.095 0.000 0.846 129 S CB 0.092 63.470 63.200 0.297 0.000 1.233 129 S HN 0.435 nan 8.310 nan 0.000 0.548 130 W N 3.331 124.602 121.300 -0.049 0.000 2.308 130 W HA 0.360 5.038 4.660 0.029 0.000 0.324 130 W C -2.276 174.133 176.519 -0.183 0.000 1.387 130 W CA -1.569 55.647 57.345 -0.215 0.000 1.250 130 W CB 0.375 29.578 29.460 -0.428 0.000 1.257 130 W HN 0.489 nan 8.180 nan 0.000 0.554 131 P HA -0.184 nan 4.420 nan 0.000 0.225 131 P C 1.133 178.079 177.300 -0.590 0.000 1.148 131 P CA 1.482 64.359 63.100 -0.371 0.000 0.779 131 P CB 0.282 31.810 31.700 -0.287 0.000 0.780 132 N N -1.366 116.591 118.700 -1.238 0.000 2.494 132 N HA -0.090 4.668 4.740 0.029 0.000 0.182 132 N C 1.433 176.477 175.510 -0.776 0.000 1.076 132 N CA 0.578 52.917 53.050 -1.185 0.000 0.908 132 N CB -0.558 36.784 38.487 -1.909 0.000 0.967 132 N HN 0.265 nan 8.380 nan 0.000 0.449 133 H N -0.218 118.582 119.070 -0.449 0.000 2.319 133 H HA -0.111 4.462 4.556 0.029 0.000 0.299 133 H C 1.966 177.218 175.328 -0.127 0.000 1.092 133 H CA 1.642 57.600 56.048 -0.151 0.000 1.302 133 H CB 0.187 30.053 29.762 0.173 0.000 1.373 133 H HN 0.158 nan 8.280 nan 0.000 0.497 134 K N 0.497 120.935 120.400 0.064 0.000 2.063 134 K HA -0.156 4.181 4.320 0.029 0.000 0.208 134 K C 2.297 178.877 176.600 -0.033 0.000 1.048 134 K CA 1.703 58.022 56.287 0.053 0.000 0.928 134 K CB 0.034 32.528 32.500 -0.010 0.000 0.713 134 K HN 0.126 nan 8.250 nan 0.000 0.442 135 S N 0.339 115.953 115.700 -0.143 0.000 2.368 135 S HA -0.119 4.368 4.470 0.029 0.000 0.225 135 S C 1.973 176.481 174.600 -0.154 0.000 1.030 135 S CA 1.351 59.461 58.200 -0.150 0.000 0.999 135 S CB -0.200 62.874 63.200 -0.209 0.000 0.844 135 S HN 0.135 nan 8.310 nan 0.000 0.459 136 V N 1.247 121.006 119.914 -0.259 0.000 2.261 136 V HA -0.153 3.984 4.120 0.029 0.000 0.246 136 V C 2.010 177.959 176.094 -0.241 0.000 1.047 136 V CA 1.756 63.875 62.300 -0.302 0.000 1.015 136 V CB -0.855 30.685 31.823 -0.472 0.000 0.642 136 V HN 0.381 nan 8.190 nan 0.000 0.446 137 F N 0.836 120.799 119.950 0.022 0.000 2.146 137 F HA -0.096 4.449 4.527 0.029 0.000 0.298 137 F C 2.239 178.033 175.800 -0.010 0.000 1.096 137 F CA 1.498 59.505 58.000 0.012 0.000 1.275 137 F CB -1.229 37.768 39.000 -0.005 0.000 1.008 137 F HN 0.206 nan 8.300 nan 0.000 0.480 138 N N -0.498 118.280 118.700 0.129 0.000 2.223 138 N HA -0.156 4.601 4.740 0.029 0.000 0.185 138 N C 1.769 177.298 175.510 0.030 0.000 1.016 138 N CA 1.142 54.224 53.050 0.054 0.000 0.863 138 N CB -0.198 38.296 38.487 0.012 0.000 0.983 138 N HN 0.116 nan 8.380 nan 0.000 0.429 139 S N 0.236 115.943 115.700 0.011 0.000 2.447 139 S HA 0.004 4.491 4.470 0.029 0.000 0.233 139 S C 1.752 176.367 174.600 0.026 0.000 1.006 139 S CA 0.591 58.793 58.200 0.003 0.000 0.957 139 S CB 0.071 63.260 63.200 -0.019 0.000 0.773 139 S HN 0.420 nan 8.310 nan 0.000 0.507 140 A N 0.225 123.078 122.820 0.055 0.000 2.251 140 A HA 0.528 4.865 4.320 0.029 0.000 0.209 140 A C 1.534 179.153 177.584 0.058 0.000 1.187 140 A CA 0.621 52.700 52.037 0.069 0.000 0.823 140 A CB -0.563 18.506 19.000 0.115 0.000 0.846 140 A HN 0.772 nan 8.150 nan 0.000 0.486 141 G N -1.194 107.635 108.800 0.047 0.000 2.141 141 G HA2 -0.185 3.792 3.960 0.029 0.000 0.242 141 G HA3 -0.185 3.792 3.960 0.029 0.000 0.242 141 G C -0.046 174.870 174.900 0.028 0.000 0.982 141 G CA 0.215 45.332 45.100 0.029 0.000 0.662 141 G HN 0.430 nan 8.290 nan 0.000 0.527 142 L N 0.777 122.032 121.223 0.053 0.000 2.307 142 L HA 0.529 4.886 4.340 0.029 0.000 0.282 142 L C 0.666 177.536 176.870 0.000 0.000 1.051 142 L CA -0.957 53.899 54.840 0.027 0.000 0.804 142 L CB 1.144 43.233 42.059 0.050 0.000 1.197 142 L HN 0.198 nan 8.230 nan 0.000 0.431 143 E N 1.712 121.877 120.200 -0.058 0.000 2.373 143 E HA 0.333 4.700 4.350 0.029 0.000 0.263 143 E C -0.989 175.510 176.600 -0.169 0.000 1.073 143 E CA -0.510 55.830 56.400 -0.101 0.000 0.894 143 E CB 1.648 31.270 29.700 -0.129 0.000 1.008 143 E HN 0.202 nan 8.360 nan 0.000 0.420 144 V N 3.284 123.094 119.914 -0.174 0.000 2.448 144 V HA 0.369 4.507 4.120 0.029 0.000 0.295 144 V C -0.103 175.778 176.094 -0.354 0.000 1.025 144 V CA -0.847 61.310 62.300 -0.238 0.000 0.859 144 V CB 1.354 33.131 31.823 -0.077 0.000 0.988 144 V HN 0.554 nan 8.190 nan 0.000 0.431 145 R N 2.744 122.876 120.500 -0.612 0.000 2.778 145 R HA 0.640 4.998 4.340 0.029 0.000 0.277 145 R C -0.631 175.388 176.300 -0.468 0.000 0.977 145 R CA -0.726 54.907 56.100 -0.778 0.000 0.950 145 R CB 2.268 31.537 30.300 -1.718 0.000 1.165 145 R HN 0.718 nan 8.270 nan 0.000 0.474 146 E N 1.534 121.617 120.200 -0.195 0.000 2.191 146 E HA 0.301 4.668 4.350 0.029 0.000 0.274 146 E C -0.976 175.810 176.600 0.310 0.000 0.948 146 E CA -0.721 55.688 56.400 0.016 0.000 0.802 146 E CB 1.715 31.403 29.700 -0.020 0.000 1.137 146 E HN 0.433 nan 8.360 nan 0.000 0.397 147 Y N -0.352 120.081 120.300 0.222 0.000 2.446 147 Y HA 0.720 5.287 4.550 0.029 0.000 0.338 147 Y C -0.181 175.806 175.900 0.145 0.000 1.055 147 Y CA -1.508 56.705 58.100 0.189 0.000 1.101 147 Y CB 0.744 39.267 38.460 0.106 0.000 1.221 147 Y HN 0.489 nan 8.280 nan 0.000 0.460 148 A N 2.463 125.458 122.820 0.292 0.000 2.466 148 A HA 0.260 4.597 4.320 0.029 0.000 0.238 148 A C -0.615 177.157 177.584 0.313 0.000 1.074 148 A CA 0.474 52.638 52.037 0.212 0.000 0.774 148 A CB -0.168 18.910 19.000 0.130 0.000 1.015 148 A HN 1.078 nan 8.150 nan 0.000 0.498 149 Y N -0.019 120.334 120.300 0.087 0.000 2.855 149 Y HA 0.235 4.803 4.550 0.029 0.000 0.251 149 Y C -0.258 175.711 175.900 0.114 0.000 1.152 149 Y CA 0.130 58.278 58.100 0.080 0.000 1.201 149 Y CB 0.193 38.625 38.460 -0.047 0.000 1.392 149 Y HN 0.673 nan 8.280 nan 0.000 0.470 150 Y N 1.919 122.276 120.300 0.096 0.000 2.364 150 Y HA 0.451 5.019 4.550 0.029 0.000 0.340 150 Y C -1.099 174.809 175.900 0.014 0.000 0.975 150 Y CA -1.093 57.040 58.100 0.056 0.000 1.089 150 Y CB 1.140 39.725 38.460 0.208 0.000 1.192 150 Y HN 0.026 nan 8.280 nan 0.000 0.454 151 D N 4.893 124.712 120.400 -0.969 0.000 2.443 151 D HA 0.264 4.922 4.640 0.029 0.000 0.221 151 D C 0.419 175.943 176.300 -1.294 0.000 1.097 151 D CA 0.133 53.657 54.000 -0.794 0.000 0.865 151 D CB 1.645 42.170 40.800 -0.460 0.000 1.034 151 D HN 0.812 nan 8.370 nan 0.000 0.511 152 A N 3.839 126.131 122.820 -0.881 0.000 2.067 152 A HA -0.138 4.199 4.320 0.029 0.000 0.219 152 A C 1.830 179.023 177.584 -0.651 0.000 1.158 152 A CA 1.206 52.857 52.037 -0.644 0.000 0.661 152 A CB -0.297 18.546 19.000 -0.261 0.000 0.801 152 A HN 0.709 nan 8.150 nan 0.000 0.452 153 E N -0.136 119.750 120.200 -0.523 0.000 2.072 153 E HA -0.139 4.228 4.350 0.029 0.000 0.190 153 E C 1.115 177.414 176.600 -0.501 0.000 0.982 153 E CA 1.219 57.370 56.400 -0.414 0.000 0.803 153 E CB -0.073 29.480 29.700 -0.244 0.000 0.755 153 E HN 0.573 nan 8.360 nan 0.000 0.453 154 N N -0.391 118.023 118.700 -0.476 0.000 2.220 154 N HA 0.007 4.765 4.740 0.029 0.000 0.195 154 N C -0.588 174.829 175.510 -0.156 0.000 1.123 154 N CA 0.325 53.230 53.050 -0.242 0.000 0.874 154 N CB 0.480 38.882 38.487 -0.142 0.000 0.995 154 N HN 0.254 nan 8.380 nan 0.000 0.498 155 H N 0.004 118.915 119.070 -0.265 0.000 2.862 155 H HA -0.132 4.441 4.556 0.029 0.000 0.290 155 H C 0.214 175.674 175.328 0.221 0.000 1.211 155 H CA 1.268 57.305 56.048 -0.019 0.000 1.140 155 H CB -2.280 27.067 29.762 -0.691 0.000 1.341 155 H HN 0.365 nan 8.280 nan 0.000 0.392 156 T N -2.663 111.979 114.554 0.147 0.000 2.858 156 T HA 0.561 4.928 4.350 0.029 0.000 0.285 156 T C 0.149 174.879 174.700 0.050 0.000 1.052 156 T CA -1.254 60.916 62.100 0.116 0.000 1.009 156 T CB 2.464 71.350 68.868 0.030 0.000 1.241 156 T HN 0.078 nan 8.240 nan 0.000 0.542 157 L N 2.210 123.401 121.223 -0.053 0.000 2.361 157 L HA 0.358 4.715 4.340 0.029 0.000 0.278 157 L C -0.005 176.791 176.870 -0.124 0.000 1.113 157 L CA 0.078 54.790 54.840 -0.213 0.000 0.849 157 L CB 0.059 41.953 42.059 -0.276 0.000 1.155 157 L HN 0.740 nan 8.230 nan 0.000 0.452 158 D N 4.171 124.487 120.400 -0.139 0.000 2.517 158 D HA -0.061 4.596 4.640 0.029 0.000 0.220 158 D C 0.928 177.225 176.300 -0.004 0.000 1.158 158 D CA 0.048 54.008 54.000 -0.068 0.000 0.992 158 D CB -0.057 40.691 40.800 -0.085 0.000 1.058 158 D HN 0.547 nan 8.370 nan 0.000 0.516 159 F N 2.129 122.008 119.950 -0.119 0.000 2.186 159 F HA -0.148 4.396 4.527 0.029 0.000 0.299 159 F C 1.635 177.413 175.800 -0.037 0.000 1.090 159 F CA 1.175 59.122 58.000 -0.088 0.000 1.307 159 F CB 0.319 39.268 39.000 -0.084 0.000 1.019 159 F HN 0.214 nan 8.300 nan 0.000 0.489 160 D N 0.259 120.669 120.400 0.017 0.000 2.117 160 D HA -0.158 4.499 4.640 0.029 0.000 0.197 160 D C 2.384 178.631 176.300 -0.087 0.000 0.987 160 D CA 1.466 55.432 54.000 -0.056 0.000 0.829 160 D CB -0.695 40.106 40.800 0.001 0.000 0.961 160 D HN 0.353 nan 8.370 nan 0.000 0.460 161 A N 0.920 123.708 122.820 -0.053 0.000 1.933 161 A HA -0.106 4.231 4.320 0.029 0.000 0.218 161 A C 2.263 179.831 177.584 -0.027 0.000 1.175 161 A CA 0.855 52.874 52.037 -0.029 0.000 0.628 161 A CB -0.774 18.221 19.000 -0.009 0.000 0.814 161 A HN 0.287 nan 8.150 nan 0.000 0.444 162 L N -0.409 120.779 121.223 -0.059 0.000 1.994 162 L HA -0.166 4.191 4.340 0.029 0.000 0.208 162 L C 2.246 179.024 176.870 -0.153 0.000 1.071 162 L CA 1.514 56.337 54.840 -0.029 0.000 0.745 162 L CB -0.247 41.780 42.059 -0.054 0.000 0.892 162 L HN 0.291 nan 8.230 nan 0.000 0.431 163 I N 0.423 120.821 120.570 -0.286 0.000 2.226 163 I HA -0.297 3.890 4.170 0.029 0.000 0.245 163 I C 2.295 178.341 176.117 -0.119 0.000 1.100 163 I CA 1.690 62.851 61.300 -0.232 0.000 1.374 163 I CB -1.772 36.042 38.000 -0.310 0.000 1.057 163 I HN 0.472 nan 8.210 nan 0.000 0.413 164 N N 1.253 119.895 118.700 -0.097 0.000 2.069 164 N HA -0.207 4.550 4.740 0.029 0.000 0.191 164 N C 2.027 177.510 175.510 -0.046 0.000 1.031 164 N CA 2.330 55.349 53.050 -0.052 0.000 0.852 164 N CB -0.043 38.425 38.487 -0.032 0.000 1.018 164 N HN 0.381 nan 8.380 nan 0.000 0.423 165 S N -0.086 115.594 115.700 -0.033 0.000 2.383 165 S HA -0.070 4.418 4.470 0.029 0.000 0.227 165 S C 1.982 176.473 174.600 -0.181 0.000 1.026 165 S CA 0.767 58.962 58.200 -0.008 0.000 0.981 165 S CB -0.672 62.596 63.200 0.113 0.000 0.818 165 S HN 0.354 nan 8.310 nan 0.000 0.472 166 L N 1.578 122.634 121.223 -0.278 0.000 2.465 166 L HA 0.070 4.427 4.340 0.029 0.000 0.224 166 L C 2.084 178.775 176.870 -0.298 0.000 1.145 166 L CA 0.276 54.782 54.840 -0.556 0.000 0.834 166 L CB -0.649 41.035 42.059 -0.626 0.000 0.944 166 L HN 0.299 nan 8.230 nan 0.000 0.451 167 N N 0.229 118.855 118.700 -0.125 0.000 2.364 167 N HA -0.163 4.594 4.740 0.029 0.000 0.183 167 N C 1.522 176.990 175.510 -0.071 0.000 1.022 167 N CA 0.962 53.989 53.050 -0.038 0.000 0.883 167 N CB 0.085 38.560 38.487 -0.021 0.000 0.965 167 N HN 0.319 nan 8.380 nan 0.000 0.438 168 E N 0.288 120.389 120.200 -0.165 0.000 2.435 168 E HA 0.098 4.465 4.350 0.029 0.000 0.195 168 E C 0.347 176.876 176.600 -0.117 0.000 1.029 168 E CA -0.083 56.278 56.400 -0.066 0.000 0.865 168 E CB -0.134 29.620 29.700 0.089 0.000 0.833 168 E HN 0.210 nan 8.360 nan 0.000 0.510 169 A N 1.612 124.109 122.820 -0.539 0.000 2.450 169 A HA 0.138 4.475 4.320 0.029 0.000 0.255 169 A C 0.319 177.917 177.584 0.023 0.000 1.096 169 A CA -0.101 51.616 52.037 -0.533 0.000 0.778 169 A CB 0.246 18.425 19.000 -1.369 0.000 1.031 169 A HN 0.015 nan 8.150 nan 0.000 0.494 170 Q N 0.774 120.675 119.800 0.168 0.000 2.212 170 Q HA 0.551 4.909 4.340 0.029 0.000 0.238 170 Q C 0.304 176.451 176.000 0.246 0.000 0.955 170 Q CA -0.555 55.361 55.803 0.188 0.000 0.906 170 Q CB 1.362 30.198 28.738 0.163 0.000 1.215 170 Q HN 0.911 nan 8.270 nan 0.000 0.478 171 A N 0.404 123.339 122.820 0.191 0.000 2.546 171 A HA 0.382 4.719 4.320 0.029 0.000 0.243 171 A C 1.101 178.794 177.584 0.181 0.000 1.063 171 A CA 0.896 53.044 52.037 0.184 0.000 0.757 171 A CB -0.820 18.240 19.000 0.100 0.000 0.991 171 A HN 0.980 nan 8.150 nan 0.000 0.503 172 G N 2.125 111.051 108.800 0.210 0.000 2.175 172 G HA2 -0.185 3.792 3.960 0.029 0.000 0.244 172 G HA3 -0.185 3.792 3.960 0.029 0.000 0.244 172 G C -0.069 174.938 174.900 0.177 0.000 0.982 172 G CA 0.302 45.506 45.100 0.172 0.000 0.641 172 G HN 0.823 nan 8.290 nan 0.000 0.527 173 D N 0.128 120.660 120.400 0.221 0.000 2.339 173 D HA 0.493 5.150 4.640 0.029 0.000 0.245 173 D C 0.753 177.162 176.300 0.183 0.000 1.115 173 D CA -0.133 53.992 54.000 0.209 0.000 0.917 173 D CB 1.682 42.665 40.800 0.305 0.000 1.192 173 D HN 0.143 nan 8.370 nan 0.000 0.428 174 V N 1.575 121.558 119.914 0.116 0.000 2.567 174 V HA 0.296 4.433 4.120 0.029 0.000 0.289 174 V C 0.192 176.278 176.094 -0.013 0.000 1.049 174 V CA -0.565 61.769 62.300 0.056 0.000 0.969 174 V CB 1.746 33.544 31.823 -0.042 0.000 0.995 174 V HN 0.216 nan 8.190 nan 0.000 0.471 175 V N 5.821 125.678 119.914 -0.096 0.000 2.444 175 V HA 0.418 4.555 4.120 0.029 0.000 0.294 175 V C -0.286 175.508 176.094 -0.500 0.000 1.022 175 V CA -0.525 61.553 62.300 -0.371 0.000 0.850 175 V CB 1.677 33.066 31.823 -0.724 0.000 0.992 175 V HN 0.713 nan 8.190 nan 0.000 0.426 176 L N 5.529 126.479 121.223 -0.455 0.000 2.276 176 L HA 0.620 4.977 4.340 0.029 0.000 0.286 176 L C -1.280 175.259 176.870 -0.552 0.000 1.061 176 L CA 0.079 54.685 54.840 -0.390 0.000 0.807 176 L CB 0.548 42.444 42.059 -0.272 0.000 1.177 176 L HN 0.501 nan 8.230 nan 0.000 0.429 177 F N 3.017 122.826 119.950 -0.235 0.000 2.482 177 F HA 0.397 4.941 4.527 0.028 0.000 0.331 177 F C 0.249 176.000 175.800 -0.082 0.000 1.115 177 F CA -0.622 57.259 58.000 -0.198 0.000 0.955 177 F CB 1.128 39.658 39.000 -0.784 0.000 1.136 177 F HN 0.399 nan 8.300 nan 0.000 0.452 178 H N 2.082 121.256 119.070 0.173 0.000 2.899 178 H HA 0.100 4.673 4.556 0.029 0.000 0.303 178 H C 1.068 176.477 175.328 0.136 0.000 1.042 178 H CA 0.166 56.288 56.048 0.123 0.000 1.479 178 H CB 1.328 31.186 29.762 0.160 0.000 1.493 178 H HN 0.997 nan 8.280 nan 0.000 0.534 179 G N 3.007 111.656 108.800 -0.252 0.000 2.422 179 G HA2 -0.136 3.841 3.960 0.029 0.000 0.218 179 G HA3 -0.136 3.841 3.960 0.029 0.000 0.218 179 G C 0.554 175.419 174.900 -0.059 0.000 1.146 179 G CA 1.049 45.708 45.100 -0.736 0.000 0.769 179 G HN 0.766 nan 8.290 nan 0.000 0.547 180 C N -4.942 114.423 119.300 0.108 0.000 3.306 180 C HA 0.535 5.013 4.460 0.029 0.000 0.335 180 C C 0.414 175.599 174.990 0.324 0.000 1.382 180 C CA -0.936 58.288 59.018 0.342 0.000 1.254 180 C CB 0.762 28.728 27.740 0.377 0.000 1.555 180 C HN 0.835 nan 8.230 nan 0.000 0.463 181 C N 1.539 120.999 119.300 0.267 0.000 3.896 181 C HA -0.142 4.335 4.460 0.029 0.000 0.300 181 C C 0.454 175.516 174.990 0.119 0.000 1.322 181 C CA 1.195 60.283 59.018 0.118 0.000 2.130 181 C CB -3.520 24.199 27.740 -0.035 0.000 1.363 181 C HN 1.444 nan 8.230 nan 0.000 0.642 182 H N 1.454 120.586 119.070 0.104 0.000 3.140 182 H HA 0.230 4.804 4.556 0.029 0.000 0.316 182 H C 0.479 175.795 175.328 -0.019 0.000 0.986 182 H CA 1.492 57.549 56.048 0.015 0.000 1.397 182 H CB 0.496 30.188 29.762 -0.117 0.000 1.377 182 H HN 0.607 nan 8.280 nan 0.000 0.585 183 N N 6.125 124.611 118.700 -0.358 0.000 2.444 183 N HA 0.192 4.949 4.740 0.029 0.000 0.262 183 N C -2.369 172.855 175.510 -0.477 0.000 0.974 183 N CA -2.439 50.472 53.050 -0.231 0.000 0.933 183 N CB 1.669 40.153 38.487 -0.004 0.000 1.137 183 N HN 0.469 nan 8.380 nan 0.000 0.498 184 P HA 0.129 nan 4.420 nan 0.000 0.275 184 P C 0.649 177.660 177.300 -0.482 0.000 1.310 184 P CA 0.270 63.097 63.100 -0.456 0.000 0.904 184 P CB 0.386 31.776 31.700 -0.516 0.000 1.381 185 T N -4.724 109.643 114.554 -0.311 0.000 3.054 185 T HA 0.207 4.574 4.350 0.029 0.000 0.259 185 T C 1.707 176.341 174.700 -0.111 0.000 1.092 185 T CA 1.037 62.876 62.100 -0.436 0.000 1.121 185 T CB -1.217 67.423 68.868 -0.381 0.000 0.912 185 T HN 0.141 nan 8.240 nan 0.000 0.489 186 G N 1.512 110.334 108.800 0.037 0.000 2.166 186 G HA2 -0.235 3.742 3.960 0.029 0.000 0.260 186 G HA3 -0.235 3.742 3.960 0.029 0.000 0.260 186 G C 0.028 175.003 174.900 0.126 0.000 0.986 186 G CA 0.423 45.573 45.100 0.083 0.000 0.683 186 G HN 0.683 nan 8.290 nan 0.000 0.527 187 I N 1.381 122.033 120.570 0.136 0.000 2.312 187 I HA 0.362 4.549 4.170 0.029 0.000 0.290 187 I C -0.720 175.493 176.117 0.160 0.000 1.008 187 I CA -0.745 60.629 61.300 0.123 0.000 1.226 187 I CB 1.216 39.266 38.000 0.084 0.000 1.371 187 I HN -0.085 nan 8.210 nan 0.000 0.468 188 D N 7.842 128.323 120.400 0.136 0.000 2.252 188 D HA 0.405 5.062 4.640 0.029 0.000 0.245 188 D C -2.403 173.869 176.300 -0.047 0.000 1.009 188 D CA -1.527 52.562 54.000 0.147 0.000 0.870 188 D CB 1.586 42.546 40.800 0.266 0.000 1.251 188 D HN 0.134 nan 8.370 nan 0.000 0.460 189 P HA 0.035 nan 4.420 nan 0.000 0.267 189 P C 0.178 177.295 177.300 -0.305 0.000 1.200 189 P CA -0.054 62.715 63.100 -0.551 0.000 0.772 189 P CB 0.258 31.152 31.700 -1.344 0.000 0.855 190 T N 0.212 114.643 114.554 -0.205 0.000 2.766 190 T HA 0.035 4.402 4.350 0.029 0.000 0.295 190 T C 1.154 175.926 174.700 0.120 0.000 1.024 190 T CA -0.560 61.527 62.100 -0.022 0.000 1.018 190 T CB 0.202 69.034 68.868 -0.060 0.000 1.002 190 T HN 0.172 nan 8.240 nan 0.000 0.532 191 L N 0.761 122.122 121.223 0.230 0.000 2.042 191 L HA -0.046 4.311 4.340 0.029 0.000 0.210 191 L C 2.572 179.575 176.870 0.222 0.000 1.076 191 L CA 1.897 56.924 54.840 0.312 0.000 0.749 191 L CB -1.221 40.959 42.059 0.202 0.000 0.893 191 L HN 0.878 nan 8.230 nan 0.000 0.432 192 E N -1.169 119.086 120.200 0.090 0.000 2.150 192 E HA -0.243 4.124 4.350 0.029 0.000 0.193 192 E C 2.158 178.760 176.600 0.003 0.000 0.985 192 E CA 1.216 57.642 56.400 0.042 0.000 0.814 192 E CB -0.110 29.583 29.700 -0.012 0.000 0.752 192 E HN 0.657 nan 8.360 nan 0.000 0.466 193 Q N -0.437 119.287 119.800 -0.127 0.000 2.079 193 Q HA -0.157 4.200 4.340 0.029 0.000 0.200 193 Q C 1.774 177.823 176.000 0.081 0.000 0.974 193 Q CA 1.237 56.858 55.803 -0.302 0.000 0.840 193 Q CB -0.156 28.155 28.738 -0.712 0.000 0.898 193 Q HN 0.422 nan 8.270 nan 0.000 0.430 194 W N 1.235 122.621 121.300 0.143 0.000 2.342 194 W HA -0.207 4.470 4.660 0.029 0.000 0.297 194 W C 2.310 178.965 176.519 0.225 0.000 1.213 194 W CA 0.763 58.272 57.345 0.273 0.000 1.251 194 W CB 0.085 29.709 29.460 0.273 0.000 1.136 194 W HN 0.243 nan 8.180 nan 0.000 0.526 195 Q N -0.790 119.225 119.800 0.359 0.000 2.119 195 Q HA -0.152 4.205 4.340 0.029 0.000 0.201 195 Q C 2.044 178.114 176.000 0.117 0.000 0.972 195 Q CA 1.943 57.854 55.803 0.180 0.000 0.847 195 Q CB -0.539 28.273 28.738 0.123 0.000 0.903 195 Q HN 0.187 nan 8.270 nan 0.000 0.433 196 T N 1.343 115.996 114.554 0.166 0.000 2.746 196 T HA -0.098 4.269 4.350 0.029 0.000 0.267 196 T C 1.828 176.642 174.700 0.191 0.000 1.039 196 T CA 0.893 63.100 62.100 0.179 0.000 1.142 196 T CB -0.153 68.883 68.868 0.281 0.000 0.866 196 T HN 0.169 nan 8.240 nan 0.000 0.444 197 L N 0.673 122.087 121.223 0.317 0.000 2.093 197 L HA -0.031 4.326 4.340 0.029 0.000 0.208 197 L C 3.008 179.898 176.870 0.034 0.000 1.085 197 L CA 1.021 56.071 54.840 0.350 0.000 0.755 197 L CB -0.633 41.779 42.059 0.589 0.000 0.904 197 L HN 0.228 nan 8.230 nan 0.000 0.435 198 A N -0.278 122.336 122.820 -0.343 0.000 1.877 198 A HA -0.284 4.053 4.320 0.029 0.000 0.216 198 A C 2.224 179.568 177.584 -0.401 0.000 1.186 198 A CA 1.903 53.378 52.037 -0.936 0.000 0.620 198 A CB -0.524 18.042 19.000 -0.723 0.000 0.822 198 A HN 0.392 nan 8.150 nan 0.000 0.443 199 Q N -0.548 119.114 119.800 -0.229 0.000 2.050 199 Q HA -0.146 4.211 4.340 0.029 0.000 0.202 199 Q C 1.866 177.727 176.000 -0.232 0.000 0.980 199 Q CA 1.864 57.549 55.803 -0.196 0.000 0.840 199 Q CB -0.577 28.095 28.738 -0.110 0.000 0.898 199 Q HN 0.489 nan 8.270 nan 0.000 0.424 200 L N 0.000 121.101 121.223 -0.204 0.000 2.012 200 L HA -0.153 4.205 4.340 0.029 0.000 0.210 200 L C 2.370 178.840 176.870 -0.666 0.000 1.073 200 L CA 2.419 57.063 54.840 -0.326 0.000 0.748 200 L CB -1.266 40.681 42.059 -0.187 0.000 0.891 200 L HN 0.356 nan 8.230 nan 0.000 0.431 201 S N -1.525 113.853 115.700 -0.537 0.000 2.370 201 S HA -0.163 4.324 4.470 0.029 0.000 0.226 201 S C 1.980 176.389 174.600 -0.318 0.000 1.033 201 S CA 1.553 59.469 58.200 -0.473 0.000 1.011 201 S CB -0.411 63.063 63.200 0.457 0.000 0.852 201 S HN 0.313 nan 8.310 nan 0.000 0.457 202 V N 1.877 121.592 119.914 -0.331 0.000 2.343 202 V HA -0.149 3.989 4.120 0.029 0.000 0.247 202 V C 2.568 178.487 176.094 -0.291 0.000 1.051 202 V CA 2.278 64.358 62.300 -0.368 0.000 1.036 202 V CB -0.828 30.730 31.823 -0.441 0.000 0.654 202 V HN 0.680 nan 8.190 nan 0.000 0.451 203 E N 0.105 120.112 120.200 -0.321 0.000 2.110 203 E HA -0.232 4.135 4.350 0.029 0.000 0.193 203 E C 1.935 178.365 176.600 -0.285 0.000 0.988 203 E CA 1.150 57.393 56.400 -0.263 0.000 0.804 203 E CB 0.037 29.587 29.700 -0.249 0.000 0.745 203 E HN 0.407 nan 8.360 nan 0.000 0.458 204 K N -0.690 119.420 120.400 -0.483 0.000 2.393 204 K HA 0.099 4.436 4.320 0.029 0.000 0.193 204 K C 0.914 177.330 176.600 -0.307 0.000 1.026 204 K CA 0.727 56.728 56.287 -0.477 0.000 1.064 204 K CB 0.953 32.926 32.500 -0.878 0.000 0.833 204 K HN 0.322 nan 8.250 nan 0.000 0.521 205 G N 1.863 110.521 108.800 -0.236 0.000 2.182 205 G HA2 -0.173 3.805 3.960 0.029 0.000 0.248 205 G HA3 -0.173 3.805 3.960 0.029 0.000 0.248 205 G C -0.435 174.591 174.900 0.210 0.000 1.042 205 G CA -0.217 44.887 45.100 0.007 0.000 0.775 205 G HN 0.090 nan 8.290 nan 0.000 0.501 206 W N -0.892 120.500 121.300 0.153 0.000 2.251 206 W HA 0.662 5.339 4.660 0.029 0.000 0.329 206 W C 0.331 176.994 176.519 0.240 0.000 1.234 206 W CA -1.762 55.687 57.345 0.173 0.000 1.228 206 W CB 0.498 30.070 29.460 0.187 0.000 1.135 206 W HN 0.177 nan 8.180 nan 0.000 0.576 207 L N 5.966 127.451 121.223 0.438 0.000 2.261 207 L HA 0.429 4.787 4.340 0.029 0.000 0.289 207 L C -2.307 174.769 176.870 0.344 0.000 1.059 207 L CA -2.117 52.932 54.840 0.349 0.000 0.816 207 L CB 0.337 42.551 42.059 0.258 0.000 1.191 207 L HN 0.010 nan 8.230 nan 0.000 0.431 208 P HA 0.228 nan 4.420 nan 0.000 0.280 208 P C -1.417 176.076 177.300 0.321 0.000 1.244 208 P CA -0.355 62.992 63.100 0.412 0.000 0.784 208 P CB 1.029 33.018 31.700 0.482 0.000 0.913 209 L N 5.114 126.464 121.223 0.211 0.000 2.342 209 L HA 0.527 4.884 4.340 0.029 0.000 0.276 209 L C -1.584 175.370 176.870 0.141 0.000 0.997 209 L CA -0.811 54.154 54.840 0.209 0.000 0.838 209 L CB -0.073 42.063 42.059 0.128 0.000 1.224 209 L HN 0.121 nan 8.230 nan 0.000 0.416 210 F N 3.401 123.450 119.950 0.165 0.000 2.404 210 F HA 0.364 4.908 4.527 0.028 0.000 0.345 210 F C 0.588 176.455 175.800 0.111 0.000 1.110 210 F CA -0.094 57.984 58.000 0.129 0.000 1.130 210 F CB 1.077 40.161 39.000 0.140 0.000 1.129 210 F HN 0.463 nan 8.300 nan 0.000 0.500 211 D N 4.183 124.648 120.400 0.108 0.000 2.349 211 D HA 0.206 4.863 4.640 0.029 0.000 0.232 211 D C -1.357 174.925 176.300 -0.029 0.000 1.071 211 D CA -0.242 53.793 54.000 0.057 0.000 0.832 211 D CB 0.366 41.144 40.800 -0.036 0.000 1.086 211 D HN 0.284 nan 8.370 nan 0.000 0.504 212 F N 2.664 122.635 119.950 0.036 0.000 2.451 212 F HA 0.416 4.960 4.527 0.029 0.000 0.367 212 F C 0.962 176.684 175.800 -0.130 0.000 1.100 212 F CA -0.541 57.466 58.000 0.013 0.000 1.171 212 F CB 1.594 40.577 39.000 -0.028 0.000 1.405 212 F HN 0.545 nan 8.300 nan 0.000 0.482 213 A N 1.909 124.681 122.820 -0.080 0.000 2.308 213 A HA 0.158 4.495 4.320 0.029 0.000 0.217 213 A C 0.089 177.277 177.584 -0.660 0.000 1.216 213 A CA 0.470 52.220 52.037 -0.478 0.000 0.864 213 A CB -0.241 18.267 19.000 -0.819 0.000 0.902 213 A HN 0.661 nan 8.150 nan 0.000 0.499 214 Y N -0.433 119.976 120.300 0.183 0.000 2.721 214 Y HA 0.282 4.850 4.550 0.030 0.000 0.251 214 Y C 0.524 176.678 175.900 0.422 0.000 1.136 214 Y CA -0.826 57.447 58.100 0.288 0.000 1.142 214 Y CB -0.085 38.462 38.460 0.145 0.000 1.212 214 Y HN 0.353 nan 8.280 nan 0.000 0.565 215 Q N 0.904 120.954 119.800 0.417 0.000 2.263 215 Q HA 0.326 4.684 4.340 0.029 0.000 0.289 215 Q C 1.205 177.321 176.000 0.193 0.000 1.061 215 Q CA 1.621 57.614 55.803 0.317 0.000 0.927 215 Q CB 0.356 29.166 28.738 0.122 0.000 1.154 215 Q HN 0.790 nan 8.270 nan 0.000 0.378 216 G N 3.257 112.120 108.800 0.106 0.000 2.213 216 G HA2 -0.270 3.707 3.960 0.029 0.000 0.226 216 G HA3 -0.270 3.707 3.960 0.029 0.000 0.226 216 G C 0.180 174.963 174.900 -0.195 0.000 0.992 216 G CA 0.120 45.154 45.100 -0.111 0.000 0.632 216 G HN 0.658 nan 8.290 nan 0.000 0.511 217 F N 1.296 121.288 119.950 0.069 0.000 2.754 217 F HA 0.582 5.126 4.527 0.027 0.000 0.297 217 F C 2.433 178.259 175.800 0.044 0.000 1.122 217 F CA 1.303 59.331 58.000 0.045 0.000 1.400 217 F CB 0.281 39.337 39.000 0.094 0.000 1.117 217 F HN 0.370 nan 8.300 nan 0.000 0.587 218 A N 0.250 123.200 122.820 0.218 0.000 1.922 218 A HA 0.174 4.511 4.320 0.029 0.000 0.216 218 A C 2.073 179.721 177.584 0.105 0.000 1.370 218 A CA 0.644 52.782 52.037 0.169 0.000 0.627 218 A CB -0.036 19.085 19.000 0.202 0.000 1.060 218 A HN 0.211 nan 8.150 nan 0.000 0.487 219 R N -2.102 118.451 120.500 0.089 0.000 2.383 219 R HA 0.395 4.752 4.340 0.029 0.000 0.205 219 R C 0.468 176.768 176.300 -0.000 0.000 0.875 219 R CA 0.625 56.752 56.100 0.046 0.000 1.039 219 R CB 1.246 31.585 30.300 0.065 0.000 1.267 219 R HN 0.621 nan 8.270 nan 0.000 0.635 220 G N -0.689 108.109 108.800 -0.003 0.000 2.316 220 G HA2 0.127 4.105 3.960 0.029 0.000 0.296 220 G HA3 0.127 4.105 3.960 0.029 0.000 0.296 220 G C -0.090 174.786 174.900 -0.039 0.000 1.399 220 G CA -0.891 44.174 45.100 -0.058 0.000 0.833 220 G HN -0.044 nan 8.290 nan 0.000 0.565 221 L N -0.033 121.143 121.223 -0.078 0.000 2.017 221 L HA -0.038 4.320 4.340 0.029 0.000 0.208 221 L C 2.785 179.636 176.870 -0.031 0.000 1.073 221 L CA 1.436 56.248 54.840 -0.047 0.000 0.745 221 L CB -0.191 41.841 42.059 -0.044 0.000 0.894 221 L HN 0.559 nan 8.230 nan 0.000 0.432 222 E N 0.027 120.208 120.200 -0.031 0.000 2.072 222 E HA -0.180 4.187 4.350 0.029 0.000 0.190 222 E C 2.122 178.722 176.600 0.000 0.000 0.982 222 E CA 0.949 57.333 56.400 -0.026 0.000 0.803 222 E CB -0.067 29.621 29.700 -0.021 0.000 0.755 222 E HN 0.468 nan 8.360 nan 0.000 0.453 223 E N 1.124 121.337 120.200 0.021 0.000 2.085 223 E HA -0.166 4.201 4.350 0.029 0.000 0.194 223 E C 1.591 178.250 176.600 0.098 0.000 0.994 223 E CA 1.288 57.721 56.400 0.056 0.000 0.801 223 E CB -0.114 29.620 29.700 0.057 0.000 0.743 223 E HN 0.155 nan 8.360 nan 0.000 0.453 224 D N -0.526 119.941 120.400 0.111 0.000 2.312 224 D HA -0.026 4.632 4.640 0.029 0.000 0.211 224 D C 1.174 177.629 176.300 0.259 0.000 0.964 224 D CA 1.046 55.175 54.000 0.214 0.000 0.877 224 D CB -0.024 40.922 40.800 0.243 0.000 0.924 224 D HN 0.209 nan 8.370 nan 0.000 0.515 225 A N 0.169 123.040 122.820 0.084 0.000 2.275 225 A HA 0.053 4.391 4.320 0.029 0.000 0.212 225 A C 1.746 179.304 177.584 -0.044 0.000 1.201 225 A CA 0.001 52.021 52.037 -0.027 0.000 0.843 225 A CB -0.109 18.750 19.000 -0.234 0.000 0.873 225 A HN 0.064 nan 8.150 nan 0.000 0.492 226 E N 0.062 120.260 120.200 -0.003 0.000 2.085 226 E HA -0.161 4.206 4.350 0.029 0.000 0.194 226 E C 2.096 178.608 176.600 -0.146 0.000 0.994 226 E CA 1.077 57.462 56.400 -0.024 0.000 0.801 226 E CB -0.231 29.503 29.700 0.056 0.000 0.743 226 E HN 0.607 nan 8.360 nan 0.000 0.453 227 G N 1.478 110.025 108.800 -0.421 0.000 2.433 227 G HA2 -0.263 3.715 3.960 0.029 0.000 0.216 227 G HA3 -0.263 3.715 3.960 0.029 0.000 0.216 227 G C 1.552 176.033 174.900 -0.700 0.000 1.186 227 G CA 0.705 45.123 45.100 -1.136 0.000 0.779 227 G HN 0.174 nan 8.290 nan 0.000 0.543 228 L N 0.780 121.591 121.223 -0.687 0.000 2.043 228 L HA -0.040 4.318 4.340 0.029 0.000 0.212 228 L C 2.815 179.493 176.870 -0.320 0.000 1.075 228 L CA 1.863 56.181 54.840 -0.871 0.000 0.752 228 L CB -0.546 41.218 42.059 -0.492 0.000 0.891 228 L HN 0.165 nan 8.230 nan 0.000 0.432 229 R N -0.639 119.773 120.500 -0.146 0.000 2.115 229 R HA -0.033 4.325 4.340 0.029 0.000 0.230 229 R C 2.253 178.571 176.300 0.030 0.000 1.111 229 R CA 1.034 57.129 56.100 -0.007 0.000 0.976 229 R CB -0.573 29.728 30.300 0.002 0.000 0.870 229 R HN 0.546 nan 8.270 nan 0.000 0.445 230 A N 0.776 123.620 122.820 0.039 0.000 1.902 230 A HA -0.152 4.185 4.320 0.029 0.000 0.217 230 A C 1.813 179.485 177.584 0.146 0.000 1.181 230 A CA 1.145 53.242 52.037 0.100 0.000 0.623 230 A CB -0.530 18.564 19.000 0.158 0.000 0.818 230 A HN 0.168 nan 8.150 nan 0.000 0.443 231 F N 0.213 120.169 119.950 0.009 0.000 2.102 231 F HA -0.101 4.444 4.527 0.029 0.000 0.298 231 F C 2.804 178.697 175.800 0.155 0.000 1.105 231 F CA 1.046 59.125 58.000 0.132 0.000 1.239 231 F CB -0.648 38.384 39.000 0.053 0.000 0.991 231 F HN 0.252 nan 8.300 nan 0.000 0.474 232 A N -0.367 122.571 122.820 0.196 0.000 2.019 232 A HA -0.011 4.327 4.320 0.029 0.000 0.219 232 A C 2.315 179.930 177.584 0.053 0.000 1.164 232 A CA 1.488 53.581 52.037 0.093 0.000 0.644 232 A CB -1.185 17.816 19.000 0.002 0.000 0.805 232 A HN 0.296 nan 8.150 nan 0.000 0.449 233 A N -1.585 121.266 122.820 0.052 0.000 2.066 233 A HA 0.074 4.412 4.320 0.029 0.000 0.218 233 A C 1.955 179.540 177.584 0.001 0.000 1.157 233 A CA 1.512 53.555 52.037 0.010 0.000 0.670 233 A CB -0.249 18.755 19.000 0.007 0.000 0.804 233 A HN 0.411 nan 8.150 nan 0.000 0.453 234 M N -0.910 118.706 119.600 0.027 0.000 2.514 234 M HA 0.201 4.699 4.480 0.029 0.000 0.258 234 M C -0.014 176.194 176.300 -0.152 0.000 1.159 234 M CA 0.566 55.817 55.300 -0.082 0.000 1.116 234 M CB -0.377 32.124 32.600 -0.164 0.000 1.333 234 M HN 0.332 nan 8.290 nan 0.000 0.487 235 H N 0.228 119.302 119.070 0.007 0.000 2.492 235 H HA 0.291 4.864 4.556 0.029 0.000 0.345 235 H C 0.382 175.731 175.328 0.035 0.000 1.136 235 H CA -0.259 55.818 56.048 0.049 0.000 1.202 235 H CB 2.122 31.972 29.762 0.148 0.000 1.524 235 H HN 0.003 nan 8.280 nan 0.000 0.506 236 K N 1.203 121.687 120.400 0.139 0.000 2.103 236 K HA -0.030 4.307 4.320 0.029 0.000 0.204 236 K C -0.050 176.628 176.600 0.129 0.000 1.052 236 K CA 1.116 57.461 56.287 0.097 0.000 0.945 236 K CB 0.380 32.924 32.500 0.072 0.000 0.722 236 K HN 0.579 nan 8.250 nan 0.000 0.443 237 E N 0.279 120.603 120.200 0.206 0.000 2.272 237 E HA 0.417 4.784 4.350 0.029 0.000 0.269 237 E C -1.367 175.373 176.600 0.233 0.000 0.877 237 E CA -0.725 55.794 56.400 0.200 0.000 0.755 237 E CB 1.924 31.748 29.700 0.206 0.000 1.192 237 E HN -0.041 nan 8.360 nan 0.000 0.422 238 L N -0.896 120.453 121.223 0.210 0.000 2.940 238 L HA 0.650 5.007 4.340 0.029 0.000 0.270 238 L C -1.613 175.405 176.870 0.247 0.000 1.030 238 L CA -0.802 54.183 54.840 0.242 0.000 0.928 238 L CB 1.016 43.222 42.059 0.245 0.000 1.506 238 L HN 0.522 nan 8.230 nan 0.000 0.405 239 I N 0.701 121.440 120.570 0.282 0.000 2.608 239 I HA 0.748 4.936 4.170 0.029 0.000 0.295 239 I C -1.103 175.195 176.117 0.302 0.000 1.049 239 I CA -1.155 60.303 61.300 0.263 0.000 1.063 239 I CB 2.389 40.546 38.000 0.262 0.000 1.248 239 I HN 0.420 nan 8.210 nan 0.000 0.424 240 V N 4.182 124.251 119.914 0.258 0.000 2.487 240 V HA 0.644 4.782 4.120 0.029 0.000 0.298 240 V C -0.044 176.169 176.094 0.197 0.000 1.028 240 V CA -0.628 61.830 62.300 0.263 0.000 0.860 240 V CB 1.665 33.589 31.823 0.169 0.000 0.991 240 V HN 0.808 nan 8.190 nan 0.000 0.427 241 A N 3.780 126.727 122.820 0.211 0.000 2.256 241 A HA 0.803 5.141 4.320 0.029 0.000 0.317 241 A C 0.228 177.873 177.584 0.102 0.000 1.318 241 A CA -0.322 51.804 52.037 0.149 0.000 0.894 241 A CB 0.650 19.749 19.000 0.165 0.000 1.165 241 A HN 1.016 nan 8.150 nan 0.000 0.525 242 S N 1.433 117.143 115.700 0.016 0.000 2.648 242 S HA 0.849 5.337 4.470 0.029 0.000 0.305 242 S C -0.170 174.306 174.600 -0.206 0.000 1.094 242 S CA -0.554 57.589 58.200 -0.096 0.000 0.983 242 S CB 1.793 64.862 63.200 -0.218 0.000 1.101 242 S HN 1.079 nan 8.310 nan 0.000 0.514 243 S N 0.012 115.523 115.700 -0.315 0.000 2.538 243 S HA 0.589 5.076 4.470 0.029 0.000 0.288 243 S C -1.398 172.969 174.600 -0.387 0.000 1.108 243 S CA -0.607 57.421 58.200 -0.287 0.000 0.971 243 S CB 0.711 63.761 63.200 -0.250 0.000 1.041 243 S HN 0.684 nan 8.310 nan 0.000 0.483 244 Y N 2.124 122.421 120.300 -0.005 0.000 2.555 244 Y HA 0.375 4.945 4.550 0.033 0.000 0.259 244 Y C 1.586 177.488 175.900 0.005 0.000 1.179 244 Y CA -0.210 57.928 58.100 0.063 0.000 1.230 244 Y CB 0.074 38.503 38.460 -0.052 0.000 1.146 244 Y HN 0.624 nan 8.280 nan 0.000 0.526 248 F N 1.499 121.586 119.950 0.229 0.000 2.682 248 F HA 0.576 5.118 4.527 0.024 0.000 0.308 248 F C 1.605 177.429 175.800 0.040 0.000 1.093 248 F CA 0.269 58.364 58.000 0.159 0.000 1.244 248 F CB 0.700 39.675 39.000 -0.041 0.000 1.052 248 F HN 0.232 nan 8.300 nan 0.000 0.573 249 G N 1.504 110.328 108.800 0.040 0.000 2.323 249 G HA2 -0.306 3.671 3.960 0.029 0.000 0.292 249 G HA3 -0.306 3.671 3.960 0.029 0.000 0.292 249 G C 0.527 175.389 174.900 -0.064 0.000 1.040 249 G CA 0.361 45.406 45.100 -0.091 0.000 0.942 249 G HN 0.450 nan 8.290 nan 0.000 0.506 250 L N -0.714 120.410 121.223 -0.166 0.000 2.965 250 L HA 0.270 4.627 4.340 0.029 0.000 0.254 250 L C 2.169 179.043 176.870 0.007 0.000 1.220 250 L CA -0.756 54.084 54.840 -0.001 0.000 1.023 250 L CB -0.205 41.865 42.059 0.017 0.000 1.355 250 L HN 0.342 nan 8.230 nan 0.000 0.545 251 Y N 0.997 121.364 120.300 0.111 0.000 2.024 251 Y HA -0.435 4.130 4.550 0.026 0.000 0.257 251 Y C 2.467 178.400 175.900 0.055 0.000 1.233 251 Y CA 2.224 60.370 58.100 0.076 0.000 1.087 251 Y CB -0.856 37.650 38.460 0.078 0.000 0.905 251 Y HN 0.543 nan 8.280 nan 0.000 0.503 252 N N -0.214 118.635 118.700 0.249 0.000 2.521 252 N HA -0.102 4.655 4.740 0.029 0.000 0.188 252 N C 0.766 176.329 175.510 0.088 0.000 1.146 252 N CA 1.060 54.195 53.050 0.141 0.000 0.893 252 N CB -0.375 38.182 38.487 0.116 0.000 0.975 252 N HN 0.438 nan 8.380 nan 0.000 0.451 253 E N 0.460 120.711 120.200 0.084 0.000 2.474 253 E HA 0.060 4.427 4.350 0.029 0.000 0.194 253 E C -0.267 176.335 176.600 0.005 0.000 1.041 253 E CA -0.056 56.376 56.400 0.053 0.000 0.874 253 E CB 0.135 29.882 29.700 0.079 0.000 0.914 253 E HN 0.161 nan 8.360 nan 0.000 0.498 254 R N -0.192 120.312 120.500 0.008 0.000 2.855 254 R HA -0.107 4.250 4.340 0.029 0.000 0.288 254 R C -0.923 175.348 176.300 -0.049 0.000 0.942 254 R CA 0.187 56.273 56.100 -0.023 0.000 0.705 254 R CB -2.993 27.274 30.300 -0.055 0.000 1.791 254 R HN -0.074 nan 8.270 nan 0.000 0.478 255 V N 0.729 120.641 119.914 -0.003 0.000 2.349 255 V HA 0.858 4.995 4.120 0.029 0.000 0.284 255 V C 1.029 177.242 176.094 0.199 0.000 1.014 255 V CA 0.027 62.352 62.300 0.042 0.000 0.826 255 V CB 2.018 33.852 31.823 0.018 0.000 1.009 255 V HN 0.734 nan 8.190 nan 0.000 0.431 256 G N 2.813 111.738 108.800 0.209 0.000 2.721 256 G HA2 0.925 4.903 3.960 0.029 0.000 0.296 256 G HA3 0.925 4.903 3.960 0.029 0.000 0.296 256 G C -1.445 173.646 174.900 0.318 0.000 1.383 256 G CA -0.216 45.001 45.100 0.194 0.000 0.788 256 G HN 1.110 nan 8.290 nan 0.000 0.500 257 A N -1.555 121.380 122.820 0.191 0.000 2.520 257 A HA 0.607 4.944 4.320 0.029 0.000 0.298 257 A C -1.157 176.514 177.584 0.146 0.000 1.051 257 A CA -0.377 51.801 52.037 0.236 0.000 0.690 257 A CB 1.392 20.512 19.000 0.199 0.000 1.281 257 A HN 1.673 nan 8.150 nan 0.000 0.402 258 C N 2.102 121.510 119.300 0.180 0.000 2.281 258 C HA 0.786 5.263 4.460 0.029 0.000 0.323 258 C C 0.093 175.184 174.990 0.168 0.000 1.270 258 C CA 0.093 59.212 59.018 0.168 0.000 1.559 258 C CB -0.494 27.353 27.740 0.178 0.000 2.239 258 C HN 0.791 nan 8.230 nan 0.000 0.488 259 T N 6.793 121.425 114.554 0.131 0.000 2.770 259 T HA 0.462 4.829 4.350 0.029 0.000 0.283 259 T C -0.614 174.162 174.700 0.127 0.000 0.988 259 T CA -0.237 61.929 62.100 0.109 0.000 0.957 259 T CB 1.118 70.042 68.868 0.094 0.000 0.930 259 T HN 0.601 nan 8.240 nan 0.000 0.443 260 L N 5.253 126.516 121.223 0.066 0.000 2.309 260 L HA 0.745 5.102 4.340 0.029 0.000 0.282 260 L C -0.985 175.909 176.870 0.039 0.000 1.036 260 L CA -0.401 54.473 54.840 0.056 0.000 0.806 260 L CB 1.258 43.324 42.059 0.012 0.000 1.220 260 L HN 0.423 nan 8.230 nan 0.000 0.429 261 V N 4.905 124.866 119.914 0.078 0.000 2.588 261 V HA 0.944 5.081 4.120 0.029 0.000 0.304 261 V C -0.031 176.101 176.094 0.063 0.000 1.042 261 V CA -0.082 62.236 62.300 0.030 0.000 0.877 261 V CB 1.135 32.962 31.823 0.007 0.000 0.996 261 V HN 1.046 nan 8.190 nan 0.000 0.425 262 A N 3.143 125.984 122.820 0.035 0.000 2.475 262 A HA 0.926 5.263 4.320 0.029 0.000 0.281 262 A C 1.048 178.651 177.584 0.032 0.000 1.263 262 A CA 0.093 52.168 52.037 0.063 0.000 0.776 262 A CB 1.173 20.222 19.000 0.082 0.000 1.347 262 A HN 1.182 nan 8.150 nan 0.000 0.443 263 A N -0.654 122.191 122.820 0.043 0.000 1.972 263 A HA 0.283 4.621 4.320 0.029 0.000 0.219 263 A C 0.499 178.086 177.584 0.004 0.000 1.169 263 A CA 2.296 54.347 52.037 0.024 0.000 0.635 263 A CB -0.732 18.286 19.000 0.030 0.000 0.810 263 A HN 1.063 nan 8.150 nan 0.000 0.446 264 D N -4.898 115.507 120.400 0.008 0.000 2.643 264 D HA 0.403 5.060 4.640 0.029 0.000 0.283 264 D C 0.372 176.671 176.300 -0.000 0.000 1.242 264 D CA 0.064 54.063 54.000 -0.002 0.000 0.863 264 D CB 0.330 41.133 40.800 0.004 0.000 1.382 264 D HN -0.192 nan 8.370 nan 0.000 0.444 265 S N -0.666 115.030 115.700 -0.006 0.000 2.368 265 S HA -0.180 4.307 4.470 0.029 0.000 0.225 265 S C 1.440 176.047 174.600 0.012 0.000 1.030 265 S CA 1.144 59.340 58.200 -0.007 0.000 0.999 265 S CB -0.339 62.855 63.200 -0.011 0.000 0.844 265 S HN 0.613 nan 8.310 nan 0.000 0.459 266 E N 1.332 121.543 120.200 0.019 0.000 2.077 266 E HA -0.147 4.220 4.350 0.029 0.000 0.193 266 E C 1.917 178.545 176.600 0.047 0.000 0.989 266 E CA 1.495 57.914 56.400 0.031 0.000 0.800 266 E CB -0.388 29.329 29.700 0.028 0.000 0.746 266 E HN 0.463 nan 8.360 nan 0.000 0.452 267 T N 0.693 115.276 114.554 0.047 0.000 2.770 267 T HA -0.089 4.278 4.350 0.029 0.000 0.263 267 T C 1.930 176.681 174.700 0.086 0.000 1.039 267 T CA 1.152 63.293 62.100 0.068 0.000 1.142 267 T CB -0.364 68.544 68.868 0.066 0.000 0.868 267 T HN 0.050 nan 8.240 nan 0.000 0.435 268 V N 1.931 121.881 119.914 0.061 0.000 2.407 268 V HA -0.169 3.968 4.120 0.029 0.000 0.248 268 V C 1.946 178.096 176.094 0.094 0.000 1.055 268 V CA 1.948 64.284 62.300 0.061 0.000 1.049 268 V CB -0.508 31.312 31.823 -0.006 0.000 0.662 268 V HN 0.372 nan 8.190 nan 0.000 0.455 269 D N -0.363 120.084 120.400 0.079 0.000 2.117 269 D HA -0.161 4.496 4.640 0.029 0.000 0.198 269 D C 2.235 178.630 176.300 0.158 0.000 0.982 269 D CA 1.515 55.587 54.000 0.119 0.000 0.828 269 D CB -0.303 40.543 40.800 0.077 0.000 0.967 269 D HN 0.441 nan 8.370 nan 0.000 0.464 270 R N 0.677 121.252 120.500 0.124 0.000 2.081 270 R HA -0.070 4.287 4.340 0.029 0.000 0.235 270 R C 2.065 178.465 176.300 0.166 0.000 1.131 270 R CA 1.526 57.700 56.100 0.123 0.000 0.960 270 R CB -0.155 30.203 30.300 0.097 0.000 0.856 270 R HN 0.101 nan 8.270 nan 0.000 0.436 271 A N 0.161 123.102 122.820 0.202 0.000 1.898 271 A HA -0.161 4.176 4.320 0.029 0.000 0.216 271 A C 1.973 179.711 177.584 0.257 0.000 1.181 271 A CA 1.100 53.315 52.037 0.296 0.000 0.620 271 A CB -0.746 18.453 19.000 0.332 0.000 0.819 271 A HN 0.510 nan 8.150 nan 0.000 0.442 272 F N 0.880 120.835 119.950 0.008 0.000 2.269 272 F HA -0.099 4.444 4.527 0.027 0.000 0.301 272 F C 2.648 178.442 175.800 -0.011 0.000 1.082 272 F CA 1.171 59.132 58.000 -0.065 0.000 1.360 272 F CB -0.355 38.618 39.000 -0.046 0.000 1.041 272 F HN 0.255 nan 8.300 nan 0.000 0.512 273 S N -0.441 115.303 115.700 0.074 0.000 2.370 273 S HA -0.227 4.260 4.470 0.029 0.000 0.226 273 S C 2.052 176.626 174.600 -0.043 0.000 1.033 273 S CA 1.557 59.751 58.200 -0.011 0.000 1.011 273 S CB -0.272 62.960 63.200 0.053 0.000 0.852 273 S HN 0.492 nan 8.310 nan 0.000 0.457 274 Q N 0.058 119.897 119.800 0.066 0.000 2.187 274 Q HA 0.051 4.408 4.340 0.029 0.000 0.199 274 Q C 2.117 178.199 176.000 0.137 0.000 0.957 274 Q CA 0.930 56.813 55.803 0.134 0.000 0.857 274 Q CB -0.396 28.497 28.738 0.257 0.000 0.929 274 Q HN 0.682 nan 8.270 nan 0.000 0.453 275 M N 0.767 120.357 119.600 -0.015 0.000 2.117 275 M HA -0.191 4.307 4.480 0.029 0.000 0.262 275 M C 1.797 177.917 176.300 -0.299 0.000 1.065 275 M CA 1.551 56.726 55.300 -0.210 0.000 1.114 275 M CB 0.085 32.364 32.600 -0.534 0.000 1.361 275 M HN -0.037 nan 8.290 nan 0.000 0.408 276 K N 0.186 120.299 120.400 -0.479 0.000 2.063 276 K HA -0.160 4.178 4.320 0.029 0.000 0.208 276 K C 1.987 178.459 176.600 -0.213 0.000 1.048 276 K CA 1.600 57.657 56.287 -0.383 0.000 0.928 276 K CB -0.382 31.893 32.500 -0.375 0.000 0.713 276 K HN 0.482 nan 8.250 nan 0.000 0.442 277 A N 1.365 124.103 122.820 -0.136 0.000 1.933 277 A HA -0.135 4.203 4.320 0.029 0.000 0.218 277 A C 2.347 179.882 177.584 -0.082 0.000 1.175 277 A CA 1.873 53.859 52.037 -0.086 0.000 0.628 277 A CB -0.671 18.308 19.000 -0.035 0.000 0.814 277 A HN 0.355 nan 8.150 nan 0.000 0.444 278 A N -0.219 122.572 122.820 -0.048 0.000 1.933 278 A HA -0.049 4.288 4.320 0.029 0.000 0.218 278 A C 2.099 179.614 177.584 -0.114 0.000 1.175 278 A CA 1.472 53.494 52.037 -0.026 0.000 0.628 278 A CB -0.548 18.492 19.000 0.068 0.000 0.814 278 A HN 0.502 nan 8.150 nan 0.000 0.444 279 I N -1.049 119.404 120.570 -0.195 0.000 2.252 279 I HA -0.232 3.955 4.170 0.029 0.000 0.245 279 I C 2.632 178.471 176.117 -0.463 0.000 1.102 279 I CA 1.540 62.596 61.300 -0.407 0.000 1.385 279 I CB -0.304 37.472 38.000 -0.374 0.000 1.064 279 I HN 0.391 nan 8.210 nan 0.000 0.414 280 R N 1.587 121.915 120.500 -0.288 0.000 2.112 280 R HA -0.228 4.129 4.340 0.029 0.000 0.242 280 R C 2.098 178.282 176.300 -0.194 0.000 1.137 280 R CA 2.079 58.044 56.100 -0.226 0.000 0.944 280 R CB -0.350 29.857 30.300 -0.154 0.000 0.857 280 R HN 0.361 nan 8.270 nan 0.000 0.435 281 A N -0.002 122.728 122.820 -0.150 0.000 2.235 281 A HA -0.054 4.284 4.320 0.029 0.000 0.208 281 A C 1.496 179.028 177.584 -0.086 0.000 1.172 281 A CA 0.910 52.890 52.037 -0.095 0.000 0.786 281 A CB -0.357 18.608 19.000 -0.059 0.000 0.804 281 A HN 0.494 nan 8.150 nan 0.000 0.479 282 N N -0.857 117.753 118.700 -0.151 0.000 2.804 282 N HA 0.033 4.791 4.740 0.029 0.000 0.233 282 N C 0.853 176.350 175.510 -0.023 0.000 1.020 282 N CA 1.596 54.602 53.050 -0.073 0.000 1.164 282 N CB 0.111 38.559 38.487 -0.065 0.000 1.571 282 N HN 0.472 nan 8.380 nan 0.000 0.551 283 Y N -1.718 118.580 120.300 -0.004 0.000 2.672 283 Y HA 0.584 5.152 4.550 0.030 0.000 0.252 283 Y C 1.087 176.983 175.900 -0.007 0.000 1.132 283 Y CA 0.280 58.380 58.100 0.000 0.000 1.228 283 Y CB -0.005 38.459 38.460 0.008 0.000 1.310 283 Y HN 0.085 nan 8.280 nan 0.000 0.549 284 S N 1.041 116.568 115.700 -0.288 0.000 1.476 284 S HA -0.303 4.184 4.470 0.029 0.000 0.242 284 S C -0.140 174.360 174.600 -0.168 0.000 0.711 284 S CA 1.967 60.051 58.200 -0.193 0.000 1.268 284 S CB -1.782 61.360 63.200 -0.097 0.000 1.523 284 S HN 1.055 nan 8.310 nan 0.000 0.510 285 N N 0.855 119.580 118.700 0.042 0.000 2.859 285 N HA 0.686 5.444 4.740 0.029 0.000 0.250 285 N C -3.393 172.321 175.510 0.339 0.000 1.341 285 N CA -1.096 52.037 53.050 0.138 0.000 0.881 285 N CB 1.524 40.058 38.487 0.079 0.000 1.516 285 N HN 0.316 nan 8.380 nan 0.000 0.503 286 P HA 0.485 nan 4.420 nan 0.000 0.283 286 P C -2.784 174.529 177.300 0.022 0.000 1.278 286 P CA -1.599 61.589 63.100 0.145 0.000 0.834 286 P CB 0.502 32.245 31.700 0.073 0.000 1.150 287 P HA 0.145 nan 4.420 nan 0.000 0.282 287 P C 0.315 177.566 177.300 -0.081 0.000 1.262 287 P CA -0.051 63.019 63.100 -0.050 0.000 0.773 287 P CB 0.755 32.416 31.700 -0.066 0.000 0.879 288 A N 3.272 126.064 122.820 -0.046 0.000 1.929 288 A HA -0.198 4.139 4.320 0.029 0.000 0.216 288 A C 2.135 179.671 177.584 -0.080 0.000 1.176 288 A CA 1.505 53.497 52.037 -0.076 0.000 0.628 288 A CB -1.557 17.421 19.000 -0.037 0.000 0.816 288 A HN 0.645 nan 8.150 nan 0.000 0.444 289 H N -0.127 118.881 119.070 -0.103 0.000 2.289 289 H HA -0.095 4.462 4.556 0.002 0.000 0.296 289 H C 2.174 177.432 175.328 -0.117 0.000 1.091 289 H CA 2.328 58.323 56.048 -0.089 0.000 1.274 289 H CB -0.531 29.194 29.762 -0.062 0.000 1.364 289 H HN 0.340 nan 8.280 nan 0.000 0.490 290 G N -0.476 108.246 108.800 -0.129 0.000 2.402 290 G HA2 -0.191 3.786 3.960 0.029 0.000 0.216 290 G HA3 -0.191 3.786 3.960 0.029 0.000 0.216 290 G C 1.898 176.601 174.900 -0.327 0.000 1.162 290 G CA 0.831 45.806 45.100 -0.209 0.000 0.777 290 G HN 0.620 nan 8.290 nan 0.000 0.539 291 A N 0.732 123.330 122.820 -0.371 0.000 1.930 291 A HA 0.049 4.387 4.320 0.029 0.000 0.217 291 A C 2.680 180.047 177.584 -0.361 0.000 1.175 291 A CA 2.139 53.843 52.037 -0.555 0.000 0.627 291 A CB -0.569 17.838 19.000 -0.988 0.000 0.815 291 A HN 0.293 nan 8.150 nan 0.000 0.443 292 S N -0.398 115.123 115.700 -0.299 0.000 2.359 292 S HA -0.153 4.334 4.470 0.029 0.000 0.224 292 S C 1.906 176.360 174.600 -0.244 0.000 1.035 292 S CA 1.498 59.569 58.200 -0.215 0.000 1.018 292 S CB -0.491 62.602 63.200 -0.178 0.000 0.876 292 S HN 0.355 nan 8.310 nan 0.000 0.448 293 V N 1.441 121.151 119.914 -0.341 0.000 2.332 293 V HA -0.160 3.977 4.120 0.029 0.000 0.248 293 V C 2.305 178.173 176.094 -0.376 0.000 1.055 293 V CA 1.513 63.621 62.300 -0.320 0.000 1.038 293 V CB -0.728 30.889 31.823 -0.345 0.000 0.651 293 V HN 0.334 nan 8.190 nan 0.000 0.450 294 V N 0.242 119.822 119.914 -0.557 0.000 2.261 294 V HA -0.279 3.858 4.120 0.029 0.000 0.246 294 V C 2.697 178.477 176.094 -0.523 0.000 1.047 294 V CA 2.186 63.953 62.300 -0.890 0.000 1.015 294 V CB -1.160 29.933 31.823 -1.217 0.000 0.642 294 V HN 0.572 nan 8.190 nan 0.000 0.446 295 A N -0.574 122.086 122.820 -0.266 0.000 1.933 295 A HA -0.215 4.122 4.320 0.029 0.000 0.218 295 A C 2.379 179.860 177.584 -0.173 0.000 1.175 295 A CA 2.409 54.345 52.037 -0.168 0.000 0.628 295 A CB -0.921 18.055 19.000 -0.041 0.000 0.814 295 A HN 0.514 nan 8.150 nan 0.000 0.444 296 T N 0.244 114.693 114.554 -0.175 0.000 2.746 296 T HA -0.092 4.276 4.350 0.029 0.000 0.267 296 T C 1.793 176.390 174.700 -0.173 0.000 1.039 296 T CA 1.582 63.582 62.100 -0.166 0.000 1.142 296 T CB -0.358 68.422 68.868 -0.146 0.000 0.866 296 T HN 0.434 nan 8.240 nan 0.000 0.444 297 I N 0.493 120.958 120.570 -0.175 0.000 2.233 297 I HA -0.074 4.113 4.170 0.029 0.000 0.243 297 I C 2.186 178.235 176.117 -0.115 0.000 1.093 297 I CA 1.131 62.362 61.300 -0.115 0.000 1.380 297 I CB -0.278 37.686 38.000 -0.060 0.000 1.067 297 I HN 0.170 nan 8.210 nan 0.000 0.413 298 L N -0.237 120.870 121.223 -0.192 0.000 2.201 298 L HA -0.126 4.231 4.340 0.029 0.000 0.212 298 L C 2.150 178.960 176.870 -0.099 0.000 1.105 298 L CA 0.901 55.647 54.840 -0.156 0.000 0.775 298 L CB -0.357 41.553 42.059 -0.248 0.000 0.913 298 L HN 0.154 nan 8.230 nan 0.000 0.440 299 S N -0.909 114.724 115.700 -0.112 0.000 2.593 299 S HA 0.028 4.515 4.470 0.029 0.000 0.217 299 S C 0.617 175.170 174.600 -0.078 0.000 0.966 299 S CA -0.033 58.115 58.200 -0.087 0.000 0.914 299 S CB -0.306 62.840 63.200 -0.089 0.000 0.776 299 S HN 0.358 nan 8.310 nan 0.000 0.523 300 N N 1.165 119.817 118.700 -0.079 0.000 2.399 300 N HA 0.124 4.881 4.740 0.029 0.000 0.280 300 N C -0.674 174.811 175.510 -0.042 0.000 1.008 300 N CA -0.222 52.780 53.050 -0.079 0.000 0.894 300 N CB 1.445 39.856 38.487 -0.126 0.000 1.273 300 N HN -0.174 nan 8.380 nan 0.000 0.486 301 D N 3.010 123.391 120.400 -0.032 0.000 2.123 301 D HA -0.133 4.525 4.640 0.029 0.000 0.196 301 D C 1.663 177.959 176.300 -0.007 0.000 0.992 301 D CA 1.345 55.337 54.000 -0.014 0.000 0.833 301 D CB -0.035 40.755 40.800 -0.016 0.000 0.954 301 D HN 0.700 nan 8.370 nan 0.000 0.455 302 A N 0.657 123.466 122.820 -0.018 0.000 1.855 302 A HA -0.094 4.243 4.320 0.029 0.000 0.215 302 A C 2.441 180.027 177.584 0.003 0.000 1.191 302 A CA 0.893 52.924 52.037 -0.011 0.000 0.613 302 A CB -0.840 18.148 19.000 -0.020 0.000 0.829 302 A HN 0.189 nan 8.150 nan 0.000 0.442 303 L N -1.178 120.040 121.223 -0.007 0.000 2.046 303 L HA -0.162 4.195 4.340 0.029 0.000 0.208 303 L C 2.806 179.729 176.870 0.088 0.000 1.077 303 L CA 1.640 56.492 54.840 0.022 0.000 0.747 303 L CB -0.464 41.583 42.059 -0.019 0.000 0.896 303 L HN 0.436 nan 8.230 nan 0.000 0.432 304 R N 0.183 120.733 120.500 0.084 0.000 2.105 304 R HA -0.186 4.171 4.340 0.029 0.000 0.239 304 R C 2.300 178.705 176.300 0.175 0.000 1.135 304 R CA 1.444 57.657 56.100 0.187 0.000 0.967 304 R CB -0.179 30.197 30.300 0.128 0.000 0.861 304 R HN 0.367 nan 8.270 nan 0.000 0.442 305 A N 0.646 123.507 122.820 0.068 0.000 1.929 305 A HA -0.087 4.251 4.320 0.029 0.000 0.216 305 A C 2.077 179.652 177.584 -0.015 0.000 1.176 305 A CA 1.072 53.114 52.037 0.008 0.000 0.628 305 A CB -0.342 18.654 19.000 -0.008 0.000 0.816 305 A HN 0.312 nan 8.150 nan 0.000 0.444 306 I N -2.215 118.367 120.570 0.019 0.000 2.179 306 I HA -0.259 3.928 4.170 0.029 0.000 0.242 306 I C 2.421 178.532 176.117 -0.009 0.000 1.088 306 I CA 1.623 62.925 61.300 0.003 0.000 1.357 306 I CB -0.356 37.661 38.000 0.029 0.000 1.051 306 I HN 0.736 nan 8.210 nan 0.000 0.409 307 W N 2.239 123.463 121.300 -0.127 0.000 2.355 307 W HA -0.246 4.432 4.660 0.029 0.000 0.309 307 W C 2.447 178.811 176.519 -0.258 0.000 1.206 307 W CA 1.856 59.072 57.345 -0.214 0.000 1.284 307 W CB -0.316 28.992 29.460 -0.253 0.000 1.145 307 W HN 0.123 nan 8.180 nan 0.000 0.502 308 E N -0.108 119.746 120.200 -0.576 0.000 2.118 308 E HA -0.350 4.017 4.350 0.029 0.000 0.195 308 E C 2.158 178.389 176.600 -0.614 0.000 0.992 308 E CA 1.799 57.684 56.400 -0.859 0.000 0.804 308 E CB -0.299 29.144 29.700 -0.428 0.000 0.741 308 E HN 0.293 nan 8.360 nan 0.000 0.458 309 Q N 0.880 120.455 119.800 -0.375 0.000 2.119 309 Q HA -0.164 4.193 4.340 0.029 0.000 0.201 309 Q C 1.609 177.423 176.000 -0.309 0.000 0.972 309 Q CA 1.933 57.568 55.803 -0.279 0.000 0.847 309 Q CB 0.020 28.658 28.738 -0.167 0.000 0.903 309 Q HN 0.380 nan 8.270 nan 0.000 0.433 310 E N -0.433 119.569 120.200 -0.331 0.000 2.118 310 E HA -0.190 4.177 4.350 0.029 0.000 0.195 310 E C 1.785 178.122 176.600 -0.437 0.000 0.992 310 E CA 1.151 57.370 56.400 -0.301 0.000 0.804 310 E CB -0.195 29.374 29.700 -0.218 0.000 0.741 310 E HN 0.278 nan 8.360 nan 0.000 0.458 311 L N 0.801 121.612 121.223 -0.687 0.000 2.072 311 L HA -0.109 4.248 4.340 0.029 0.000 0.205 311 L C 2.165 178.668 176.870 -0.612 0.000 1.079 311 L CA 1.857 56.233 54.840 -0.773 0.000 0.752 311 L CB -0.684 40.716 42.059 -1.099 0.000 0.906 311 L HN 0.001 nan 8.230 nan 0.000 0.436 312 T N -0.192 114.063 114.554 -0.498 0.000 2.720 312 T HA -0.179 4.188 4.350 0.029 0.000 0.268 312 T C 1.460 176.009 174.700 -0.252 0.000 1.037 312 T CA 1.651 63.550 62.100 -0.336 0.000 1.144 312 T CB -0.361 68.344 68.868 -0.271 0.000 0.864 312 T HN 0.402 nan 8.240 nan 0.000 0.444 313 D N 0.833 121.092 120.400 -0.235 0.000 2.149 313 D HA -0.034 4.623 4.640 0.029 0.000 0.198 313 D C 2.080 178.303 176.300 -0.127 0.000 0.990 313 D CA 1.031 54.944 54.000 -0.144 0.000 0.839 313 D CB -0.276 40.455 40.800 -0.115 0.000 0.948 313 D HN 0.403 nan 8.370 nan 0.000 0.460 314 M N -0.132 119.304 119.600 -0.272 0.000 2.099 314 M HA -0.094 4.403 4.480 0.029 0.000 0.262 314 M C 2.364 178.617 176.300 -0.078 0.000 1.067 314 M CA 0.993 56.090 55.300 -0.337 0.000 1.124 314 M CB -0.154 31.997 32.600 -0.748 0.000 1.353 314 M HN -0.095 nan 8.290 nan 0.000 0.410 315 R N 0.623 121.005 120.500 -0.196 0.000 2.091 315 R HA -0.196 4.161 4.340 0.029 0.000 0.238 315 R C 2.001 178.305 176.300 0.005 0.000 1.136 315 R CA 1.822 57.885 56.100 -0.061 0.000 0.959 315 R CB -0.134 30.062 30.300 -0.174 0.000 0.856 315 R HN 0.488 nan 8.270 nan 0.000 0.437 316 Q N -0.507 119.273 119.800 -0.033 0.000 2.119 316 Q HA -0.138 4.219 4.340 0.029 0.000 0.201 316 Q C 2.208 178.230 176.000 0.037 0.000 0.972 316 Q CA 1.209 57.010 55.803 -0.004 0.000 0.847 316 Q CB -0.071 28.650 28.738 -0.029 0.000 0.903 316 Q HN 0.295 nan 8.270 nan 0.000 0.433 317 R N 0.657 121.202 120.500 0.075 0.000 2.092 317 R HA -0.089 4.268 4.340 0.029 0.000 0.231 317 R C 2.067 178.432 176.300 0.108 0.000 1.119 317 R CA 0.897 57.062 56.100 0.109 0.000 0.970 317 R CB -0.070 30.346 30.300 0.193 0.000 0.864 317 R HN 0.237 nan 8.270 nan 0.000 0.440 318 I N 0.543 121.204 120.570 0.151 0.000 2.226 318 I HA -0.282 3.905 4.170 0.029 0.000 0.245 318 I C 2.514 178.665 176.117 0.056 0.000 1.100 318 I CA 1.175 62.539 61.300 0.107 0.000 1.374 318 I CB -0.233 37.856 38.000 0.149 0.000 1.057 318 I HN 0.213 nan 8.210 nan 0.000 0.413 319 Q N 1.229 121.064 119.800 0.058 0.000 2.084 319 Q HA -0.187 4.170 4.340 0.029 0.000 0.202 319 Q C 2.219 178.240 176.000 0.035 0.000 0.978 319 Q CA 1.721 57.550 55.803 0.042 0.000 0.844 319 Q CB -0.137 28.623 28.738 0.036 0.000 0.898 319 Q HN 0.314 nan 8.270 nan 0.000 0.426 320 R N -1.039 119.482 120.500 0.033 0.000 2.096 320 R HA -0.092 4.265 4.340 0.029 0.000 0.235 320 R C 2.110 178.427 176.300 0.028 0.000 1.127 320 R CA 1.509 57.625 56.100 0.028 0.000 0.968 320 R CB -0.220 30.095 30.300 0.025 0.000 0.861 320 R HN 0.355 nan 8.270 nan 0.000 0.440 321 M N 0.137 119.751 119.600 0.023 0.000 2.200 321 M HA -0.081 4.416 4.480 0.029 0.000 0.265 321 M C 2.050 178.370 176.300 0.033 0.000 1.066 321 M CA 1.484 56.790 55.300 0.011 0.000 1.127 321 M CB -0.733 31.848 32.600 -0.032 0.000 1.379 321 M HN 0.082 nan 8.290 nan 0.000 0.420 322 R N -0.115 120.402 120.500 0.028 0.000 2.083 322 R HA -0.224 4.133 4.340 0.029 0.000 0.237 322 R C 2.286 178.640 176.300 0.090 0.000 1.137 322 R CA 1.718 57.855 56.100 0.062 0.000 0.951 322 R CB -0.455 29.873 30.300 0.047 0.000 0.851 322 R HN 0.306 nan 8.270 nan 0.000 0.434 323 Q N 0.906 120.738 119.800 0.054 0.000 2.079 323 Q HA -0.119 4.238 4.340 0.029 0.000 0.200 323 Q C 1.904 177.925 176.000 0.034 0.000 0.974 323 Q CA 1.288 57.112 55.803 0.035 0.000 0.840 323 Q CB -0.185 28.567 28.738 0.024 0.000 0.898 323 Q HN 0.266 nan 8.270 nan 0.000 0.430 324 L N -0.386 120.866 121.223 0.048 0.000 2.156 324 L HA 0.001 4.358 4.340 0.029 0.000 0.208 324 L C 1.938 178.847 176.870 0.065 0.000 1.095 324 L CA 1.399 56.263 54.840 0.040 0.000 0.770 324 L CB -0.635 41.446 42.059 0.036 0.000 0.914 324 L HN 0.327 nan 8.230 nan 0.000 0.439 325 F N -0.579 119.317 119.950 -0.091 0.000 2.075 325 F HA -0.187 4.357 4.527 0.030 0.000 0.297 325 F C 2.199 177.890 175.800 -0.182 0.000 1.113 325 F CA 2.005 59.921 58.000 -0.139 0.000 1.218 325 F CB -0.704 38.212 39.000 -0.141 0.000 0.984 325 F HN -0.084 nan 8.300 nan 0.000 0.472 326 V N 0.950 120.781 119.914 -0.138 0.000 2.287 326 V HA -0.347 3.791 4.120 0.029 0.000 0.248 326 V C 2.228 178.204 176.094 -0.198 0.000 1.053 326 V CA 2.220 64.371 62.300 -0.247 0.000 1.027 326 V CB -0.891 30.871 31.823 -0.101 0.000 0.646 326 V HN 0.345 nan 8.190 nan 0.000 0.447 327 N N 0.081 118.716 118.700 -0.108 0.000 2.166 327 N HA -0.128 4.629 4.740 0.029 0.000 0.186 327 N C 1.872 177.318 175.510 -0.107 0.000 1.019 327 N CA 1.914 54.915 53.050 -0.081 0.000 0.856 327 N CB -0.664 37.797 38.487 -0.043 0.000 0.993 327 N HN 0.468 nan 8.380 nan 0.000 0.426 328 T N 1.286 115.762 114.554 -0.130 0.000 2.951 328 T HA 0.100 4.468 4.350 0.029 0.000 0.268 328 T C 2.070 176.650 174.700 -0.199 0.000 1.073 328 T CA 0.381 62.405 62.100 -0.128 0.000 1.134 328 T CB -0.020 68.798 68.868 -0.084 0.000 0.884 328 T HN 0.122 nan 8.240 nan 0.000 0.479 329 L N 0.563 121.582 121.223 -0.341 0.000 2.044 329 L HA -0.085 4.272 4.340 0.029 0.000 0.205 329 L C 2.893 179.645 176.870 -0.195 0.000 1.075 329 L CA 1.270 55.874 54.840 -0.394 0.000 0.747 329 L CB -0.518 41.063 42.059 -0.796 0.000 0.903 329 L HN 0.254 nan 8.230 nan 0.000 0.435 330 Q N 0.039 119.754 119.800 -0.141 0.000 2.045 330 Q HA -0.293 4.065 4.340 0.029 0.000 0.206 330 Q C 2.107 178.075 176.000 -0.054 0.000 0.991 330 Q CA 2.273 58.039 55.803 -0.062 0.000 0.851 330 Q CB -0.208 28.502 28.738 -0.046 0.000 0.911 330 Q HN 0.576 nan 8.270 nan 0.000 0.418 331 E N 0.386 120.547 120.200 -0.065 0.000 2.153 331 E HA -0.188 4.179 4.350 0.029 0.000 0.194 331 E C 1.168 177.738 176.600 -0.049 0.000 0.988 331 E CA 0.912 57.283 56.400 -0.048 0.000 0.811 331 E CB 0.086 29.758 29.700 -0.047 0.000 0.746 331 E HN 0.025 nan 8.360 nan 0.000 0.466 332 K N 0.072 120.430 120.400 -0.071 0.000 2.458 332 K HA 0.103 4.440 4.320 0.029 0.000 0.194 332 K C 0.862 177.432 176.600 -0.050 0.000 1.024 332 K CA 0.680 56.928 56.287 -0.065 0.000 1.108 332 K CB 0.719 33.164 32.500 -0.091 0.000 0.846 332 K HN 0.386 nan 8.250 nan 0.000 0.518 333 G N 1.083 109.860 108.800 -0.039 0.000 2.149 333 G HA2 -0.311 3.667 3.960 0.029 0.000 0.235 333 G HA3 -0.311 3.667 3.960 0.029 0.000 0.235 333 G C 0.920 175.819 174.900 -0.002 0.000 1.018 333 G CA 0.352 45.442 45.100 -0.016 0.000 0.728 333 G HN 0.341 nan 8.290 nan 0.000 0.508 334 A N 0.392 123.212 122.820 0.001 0.000 2.125 334 A HA 0.098 4.435 4.320 0.029 0.000 0.219 334 A C 1.679 179.312 177.584 0.083 0.000 1.156 334 A CA 1.544 53.621 52.037 0.067 0.000 0.671 334 A CB -0.500 18.585 19.000 0.142 0.000 0.794 334 A HN 1.255 nan 8.150 nan 0.000 0.459 335 N N -0.678 118.051 118.700 0.049 0.000 2.693 335 N HA -0.246 4.512 4.740 0.029 0.000 0.250 335 N C -0.216 175.315 175.510 0.037 0.000 1.033 335 N CA 1.368 54.439 53.050 0.036 0.000 0.747 335 N CB -0.606 37.894 38.487 0.023 0.000 0.964 335 N HN 0.903 nan 8.380 nan 0.000 0.540 336 R N -1.604 118.929 120.500 0.055 0.000 2.716 336 R HA 0.416 4.773 4.340 0.029 0.000 0.271 336 R C -1.615 174.656 176.300 -0.049 0.000 1.028 336 R CA -1.002 55.090 56.100 -0.013 0.000 0.883 336 R CB 0.639 30.900 30.300 -0.065 0.000 1.250 336 R HN -0.187 nan 8.270 nan 0.000 0.465 337 D N 0.515 120.845 120.400 -0.116 0.000 2.317 337 D HA 0.212 4.869 4.640 0.029 0.000 0.252 337 D C -0.773 175.383 176.300 -0.239 0.000 1.174 337 D CA -0.232 53.726 54.000 -0.071 0.000 0.866 337 D CB 0.443 41.246 40.800 0.006 0.000 1.127 337 D HN 0.536 nan 8.370 nan 0.000 0.467 338 F N 1.550 121.397 119.950 -0.173 0.000 2.683 338 F HA 0.134 4.678 4.527 0.029 0.000 0.306 338 F C 2.124 177.530 175.800 -0.657 0.000 1.102 338 F CA -0.294 57.379 58.000 -0.545 0.000 1.244 338 F CB 0.474 39.170 39.000 -0.506 0.000 1.029 338 F HN 0.280 nan 8.300 nan 0.000 0.545 339 S N 0.554 116.163 115.700 -0.151 0.000 2.442 339 S HA -0.210 4.277 4.470 0.029 0.000 0.236 339 S C 1.960 176.526 174.600 -0.056 0.000 1.007 339 S CA 1.212 59.365 58.200 -0.078 0.000 0.965 339 S CB -0.690 62.516 63.200 0.010 0.000 0.773 339 S HN 0.611 nan 8.310 nan 0.000 0.504 340 F N 1.410 121.400 119.950 0.067 0.000 2.192 340 F HA -0.096 4.448 4.527 0.029 0.000 0.301 340 F C 1.714 177.586 175.800 0.120 0.000 1.079 340 F CA 0.540 58.592 58.000 0.088 0.000 1.303 340 F CB -0.884 38.165 39.000 0.082 0.000 1.024 340 F HN 0.103 nan 8.300 nan 0.000 0.494 341 I N 1.092 121.459 120.570 -0.339 0.000 2.361 341 I HA -0.249 3.938 4.170 0.029 0.000 0.251 341 I C 2.489 178.635 176.117 0.049 0.000 1.133 341 I CA 1.445 62.708 61.300 -0.062 0.000 1.413 341 I CB -0.989 36.969 38.000 -0.069 0.000 1.073 341 I HN 0.302 nan 8.210 nan 0.000 0.424 342 I N 1.003 121.589 120.570 0.026 0.000 2.394 342 I HA -0.270 3.918 4.170 0.029 0.000 0.251 342 I C 2.118 178.278 176.117 0.072 0.000 1.136 342 I CA 1.247 62.576 61.300 0.047 0.000 1.425 342 I CB -0.088 37.931 38.000 0.031 0.000 1.079 342 I HN 0.255 nan 8.210 nan 0.000 0.425 343 K N 0.016 120.476 120.400 0.100 0.000 2.404 343 K HA 0.157 4.494 4.320 0.029 0.000 0.194 343 K C 0.476 177.150 176.600 0.124 0.000 1.023 343 K CA -0.029 56.322 56.287 0.106 0.000 1.094 343 K CB -0.002 32.562 32.500 0.107 0.000 0.841 343 K HN 0.284 nan 8.250 nan 0.000 0.523 344 Q N 1.191 121.077 119.800 0.143 0.000 2.317 344 Q HA 0.202 4.560 4.340 0.029 0.000 0.229 344 Q C -0.646 175.416 176.000 0.104 0.000 0.984 344 Q CA -0.466 55.421 55.803 0.141 0.000 0.911 344 Q CB 0.714 29.559 28.738 0.178 0.000 1.217 344 Q HN 0.083 nan 8.270 nan 0.000 0.501 345 N N 0.127 118.886 118.700 0.098 0.000 2.354 345 N HA 0.576 5.333 4.740 0.029 0.000 0.287 345 N C -0.221 175.308 175.510 0.032 0.000 1.016 345 N CA 0.366 53.469 53.050 0.089 0.000 0.871 345 N CB 1.836 40.402 38.487 0.131 0.000 1.299 345 N HN 0.853 nan 8.380 nan 0.000 0.482 346 G N 0.832 109.640 108.800 0.014 0.000 2.472 346 G HA2 -0.222 3.755 3.960 0.029 0.000 0.205 346 G HA3 -0.222 3.755 3.960 0.029 0.000 0.205 346 G C 0.725 175.478 174.900 -0.245 0.000 1.270 346 G CA -0.205 44.829 45.100 -0.111 0.000 0.974 346 G HN 0.430 nan 8.290 nan 0.000 0.542 347 M N -0.522 118.732 119.600 -0.578 0.000 2.254 347 M HA 0.219 4.716 4.480 0.029 0.000 0.265 347 M C 0.437 176.371 176.300 -0.610 0.000 1.066 347 M CA 1.405 56.264 55.300 -0.735 0.000 1.123 347 M CB -0.089 31.676 32.600 -1.392 0.000 1.388 347 M HN 0.237 nan 8.290 nan 0.000 0.425 348 F N -0.516 119.313 119.950 -0.202 0.000 2.492 348 F HA 0.503 5.047 4.527 0.029 0.000 0.327 348 F C 0.111 175.838 175.800 -0.121 0.000 1.079 348 F CA -1.143 56.757 58.000 -0.166 0.000 0.967 348 F CB 1.651 40.523 39.000 -0.214 0.000 1.169 348 F HN -0.272 nan 8.300 nan 0.000 0.472 349 S N 1.015 116.802 115.700 0.146 0.000 2.550 349 S HA 0.556 5.043 4.470 0.029 0.000 0.270 349 S C -1.532 173.180 174.600 0.185 0.000 1.145 349 S CA -0.663 57.607 58.200 0.116 0.000 0.852 349 S CB 1.199 64.527 63.200 0.213 0.000 1.119 349 S HN 0.227 nan 8.310 nan 0.000 0.465 350 F N 2.849 122.878 119.950 0.131 0.000 2.467 350 F HA 0.193 4.737 4.527 0.029 0.000 0.362 350 F C 2.012 178.016 175.800 0.341 0.000 1.090 350 F CA -0.929 57.163 58.000 0.152 0.000 1.202 350 F CB 0.766 39.792 39.000 0.043 0.000 1.113 350 F HN 0.712 nan 8.300 nan 0.000 0.541 351 S N 1.512 117.534 115.700 0.536 0.000 2.453 351 S HA 0.107 4.595 4.470 0.029 0.000 0.231 351 S C 1.741 176.703 174.600 0.604 0.000 1.005 351 S CA 0.510 59.066 58.200 0.592 0.000 0.949 351 S CB -0.480 62.991 63.200 0.451 0.000 0.774 351 S HN 1.246 nan 8.310 nan 0.000 0.510 352 G N 0.698 109.749 108.800 0.418 0.000 2.176 352 G HA2 -0.218 3.759 3.960 0.029 0.000 0.253 352 G HA3 -0.218 3.759 3.960 0.029 0.000 0.253 352 G C -0.049 174.978 174.900 0.210 0.000 0.979 352 G CA 0.218 45.509 45.100 0.319 0.000 0.641 352 G HN 0.536 nan 8.290 nan 0.000 0.530 353 L N 1.857 123.204 121.223 0.207 0.000 2.417 353 L HA 0.484 4.842 4.340 0.029 0.000 0.268 353 L C 1.650 178.556 176.870 0.061 0.000 1.158 353 L CA 0.068 54.992 54.840 0.140 0.000 0.819 353 L CB 0.843 42.992 42.059 0.151 0.000 1.112 353 L HN 0.415 nan 8.230 nan 0.000 0.458 354 T N -1.399 113.181 114.554 0.043 0.000 2.816 354 T HA 0.145 4.513 4.350 0.029 0.000 0.282 354 T C 1.052 175.756 174.700 0.007 0.000 0.993 354 T CA -0.656 61.449 62.100 0.008 0.000 0.994 354 T CB 0.990 69.864 68.868 0.010 0.000 1.025 354 T HN 0.766 nan 8.240 nan 0.000 0.529 355 K N 0.440 120.834 120.400 -0.010 0.000 2.103 355 K HA -0.210 4.128 4.320 0.029 0.000 0.207 355 K C 1.592 178.195 176.600 0.006 0.000 1.048 355 K CA 1.802 58.087 56.287 -0.005 0.000 0.930 355 K CB -0.287 32.205 32.500 -0.013 0.000 0.716 355 K HN 0.630 nan 8.250 nan 0.000 0.444 356 E N 1.212 121.418 120.200 0.009 0.000 2.107 356 E HA -0.095 4.273 4.350 0.029 0.000 0.191 356 E C 2.164 178.782 176.600 0.029 0.000 0.982 356 E CA 1.152 57.561 56.400 0.015 0.000 0.809 356 E CB -0.030 29.678 29.700 0.015 0.000 0.756 356 E HN 0.409 nan 8.360 nan 0.000 0.459 357 Q N 0.060 119.884 119.800 0.039 0.000 2.084 357 Q HA -0.133 4.224 4.340 0.029 0.000 0.202 357 Q C 2.191 178.226 176.000 0.057 0.000 0.978 357 Q CA 1.402 57.241 55.803 0.059 0.000 0.844 357 Q CB -0.063 28.717 28.738 0.069 0.000 0.898 357 Q HN 0.166 nan 8.270 nan 0.000 0.426 358 V N 0.837 120.776 119.914 0.042 0.000 2.358 358 V HA -0.241 3.896 4.120 0.029 0.000 0.246 358 V C 2.131 178.225 176.094 0.001 0.000 1.047 358 V CA 1.389 63.707 62.300 0.030 0.000 1.035 358 V CB -0.479 31.361 31.823 0.027 0.000 0.658 358 V HN 0.324 nan 8.190 nan 0.000 0.452 359 L N 0.466 121.689 121.223 -0.001 0.000 2.046 359 L HA -0.164 4.193 4.340 0.029 0.000 0.208 359 L C 2.559 179.420 176.870 -0.015 0.000 1.077 359 L CA 2.185 57.013 54.840 -0.019 0.000 0.747 359 L CB -0.737 41.316 42.059 -0.009 0.000 0.896 359 L HN 0.234 nan 8.230 nan 0.000 0.432 360 R N -0.818 119.697 120.500 0.026 0.000 2.075 360 R HA -0.133 4.224 4.340 0.029 0.000 0.232 360 R C 2.346 178.721 176.300 0.124 0.000 1.126 360 R CA 1.609 57.745 56.100 0.060 0.000 0.963 360 R CB -0.369 29.990 30.300 0.097 0.000 0.858 360 R HN 0.443 nan 8.270 nan 0.000 0.435 361 L N 0.408 121.711 121.223 0.134 0.000 2.043 361 L HA -0.235 4.122 4.340 0.029 0.000 0.212 361 L C 2.897 179.808 176.870 0.069 0.000 1.075 361 L CA 1.914 56.864 54.840 0.184 0.000 0.752 361 L CB -0.397 41.710 42.059 0.080 0.000 0.891 361 L HN 0.294 nan 8.230 nan 0.000 0.432 362 R N 0.105 120.522 120.500 -0.139 0.000 2.066 362 R HA -0.161 4.196 4.340 0.029 0.000 0.232 362 R C 2.120 178.265 176.300 -0.259 0.000 1.131 362 R CA 1.604 57.422 56.100 -0.470 0.000 0.955 362 R CB -0.093 29.835 30.300 -0.621 0.000 0.851 362 R HN 0.367 nan 8.270 nan 0.000 0.432 363 E N -0.064 120.057 120.200 -0.132 0.000 2.046 363 E HA -0.156 4.211 4.350 0.029 0.000 0.190 363 E C 2.003 178.540 176.600 -0.105 0.000 0.982 363 E CA 1.083 57.432 56.400 -0.086 0.000 0.800 363 E CB 0.030 29.692 29.700 -0.062 0.000 0.756 363 E HN 0.424 nan 8.360 nan 0.000 0.449 364 E N -0.606 119.501 120.200 -0.155 0.000 2.170 364 E HA -0.041 4.326 4.350 0.029 0.000 0.191 364 E C 1.058 177.316 176.600 -0.571 0.000 0.981 364 E CA 0.660 56.803 56.400 -0.429 0.000 0.830 364 E CB 0.290 29.584 29.700 -0.677 0.000 0.775 364 E HN 0.196 nan 8.360 nan 0.000 0.470 365 F N -1.171 118.781 119.950 0.003 0.000 2.767 365 F HA 0.291 4.835 4.527 0.028 0.000 0.323 365 F C 1.282 177.129 175.800 0.078 0.000 1.091 365 F CA 0.360 58.380 58.000 0.034 0.000 1.192 365 F CB 1.156 40.175 39.000 0.031 0.000 1.056 365 F HN -0.018 nan 8.300 nan 0.000 0.571 366 G N 1.602 110.529 108.800 0.212 0.000 2.225 366 G HA2 -0.260 3.717 3.960 0.029 0.000 0.267 366 G HA3 -0.260 3.717 3.960 0.029 0.000 0.267 366 G C -0.131 175.077 174.900 0.514 0.000 1.024 366 G CA 0.330 45.658 45.100 0.380 0.000 0.784 366 G HN 0.186 nan 8.290 nan 0.000 0.507 367 V N 0.251 120.329 119.914 0.273 0.000 2.427 367 V HA 0.591 4.728 4.120 0.029 0.000 0.286 367 V C -0.321 175.856 176.094 0.138 0.000 1.034 367 V CA -0.783 61.688 62.300 0.284 0.000 0.893 367 V CB 1.284 33.204 31.823 0.162 0.000 0.982 367 V HN 0.227 nan 8.190 nan 0.000 0.452 368 Y N 3.348 123.681 120.300 0.054 0.000 2.376 368 Y HA 0.741 5.309 4.550 0.030 0.000 0.326 368 Y C 0.380 176.265 175.900 -0.026 0.000 0.970 368 Y CA -0.357 57.752 58.100 0.015 0.000 1.248 368 Y CB 1.702 40.146 38.460 -0.027 0.000 1.117 368 Y HN 0.748 nan 8.280 nan 0.000 0.476 369 A N 1.949 124.824 122.820 0.092 0.000 2.387 369 A HA 0.873 5.210 4.320 0.029 0.000 0.303 369 A C -0.486 177.136 177.584 0.063 0.000 1.145 369 A CA -0.770 51.310 52.037 0.071 0.000 0.801 369 A CB 0.763 19.807 19.000 0.074 0.000 1.342 369 A HN 0.618 nan 8.150 nan 0.000 0.440 370 V N -1.756 118.191 119.914 0.056 0.000 3.003 370 V HA 0.571 4.708 4.120 0.029 0.000 0.305 370 V C 1.368 177.489 176.094 0.044 0.000 1.078 370 V CA 0.272 62.599 62.300 0.044 0.000 1.083 370 V CB 0.497 32.335 31.823 0.025 0.000 1.039 370 V HN 1.601 nan 8.190 nan 0.000 0.481 371 A N 1.955 124.791 122.820 0.026 0.000 2.019 371 A HA -0.098 4.240 4.320 0.029 0.000 0.219 371 A C 2.265 179.846 177.584 -0.005 0.000 1.164 371 A CA 2.114 54.158 52.037 0.011 0.000 0.644 371 A CB -1.098 17.903 19.000 0.002 0.000 0.805 371 A HN 1.596 nan 8.150 nan 0.000 0.449 372 S N -1.709 113.996 115.700 0.008 0.000 2.507 372 S HA 0.272 4.760 4.470 0.029 0.000 0.235 372 S C 1.537 176.063 174.600 -0.123 0.000 0.988 372 S CA 1.201 59.358 58.200 -0.071 0.000 0.944 372 S CB -0.580 62.667 63.200 0.078 0.000 0.762 372 S HN 1.948 nan 8.310 nan 0.000 0.526 373 G N 1.127 109.947 108.800 0.033 0.000 2.157 373 G HA2 -0.298 3.679 3.960 0.029 0.000 0.248 373 G HA3 -0.298 3.679 3.960 0.029 0.000 0.248 373 G C 0.091 175.147 174.900 0.261 0.000 0.979 373 G CA 0.087 45.250 45.100 0.105 0.000 0.650 373 G HN 0.726 nan 8.290 nan 0.000 0.529 374 R N 0.306 121.007 120.500 0.335 0.000 2.491 374 R HA 0.497 4.854 4.340 0.029 0.000 0.283 374 R C 0.500 176.906 176.300 0.177 0.000 1.072 374 R CA 0.436 56.730 56.100 0.324 0.000 1.048 374 R CB 0.704 31.099 30.300 0.158 0.000 0.983 374 R HN 0.696 nan 8.270 nan 0.000 0.450 375 V N 1.187 121.202 119.914 0.170 0.000 2.823 375 V HA 0.380 4.518 4.120 0.029 0.000 0.312 375 V C -0.490 175.694 176.094 0.151 0.000 1.072 375 V CA -1.068 61.289 62.300 0.095 0.000 0.937 375 V CB 1.834 33.643 31.823 -0.023 0.000 1.013 375 V HN 0.889 nan 8.190 nan 0.000 0.430 376 N N 2.473 121.243 118.700 0.117 0.000 2.469 376 N HA 0.249 5.006 4.740 0.029 0.000 0.239 376 N C 1.019 176.447 175.510 -0.137 0.000 1.053 376 N CA -0.103 52.970 53.050 0.038 0.000 0.937 376 N CB 1.817 40.341 38.487 0.062 0.000 1.163 376 N HN 0.900 nan 8.380 nan 0.000 0.509 377 V N 2.037 121.838 119.914 -0.189 0.000 2.913 377 V HA -0.017 4.120 4.120 0.029 0.000 0.260 377 V C 1.894 177.872 176.094 -0.194 0.000 1.098 377 V CA 1.594 63.752 62.300 -0.237 0.000 1.121 377 V CB -0.770 30.922 31.823 -0.218 0.000 0.714 377 V HN 0.620 nan 8.190 nan 0.000 0.487 378 A N 1.012 123.714 122.820 -0.197 0.000 2.209 378 A HA 0.275 4.612 4.320 0.029 0.000 0.212 378 A C 2.156 179.582 177.584 -0.264 0.000 1.158 378 A CA 1.050 52.955 52.037 -0.221 0.000 0.742 378 A CB -0.945 17.935 19.000 -0.201 0.000 0.790 378 A HN 0.706 nan 8.150 nan 0.000 0.472 379 G N -0.934 107.744 108.800 -0.205 0.000 2.712 379 G HA2 0.212 4.189 3.960 0.029 0.000 0.212 379 G HA3 0.212 4.189 3.960 0.029 0.000 0.212 379 G C 0.649 175.462 174.900 -0.145 0.000 1.142 379 G CA -0.128 44.867 45.100 -0.175 0.000 0.789 379 G HN 0.475 nan 8.290 nan 0.000 0.535 380 M N 1.538 121.046 119.600 -0.154 0.000 2.249 380 M HA 0.431 4.928 4.480 0.029 0.000 0.351 380 M C 0.206 176.454 176.300 -0.086 0.000 1.180 380 M CA -0.116 55.115 55.300 -0.115 0.000 1.127 380 M CB 1.732 34.244 32.600 -0.147 0.000 1.546 380 M HN 0.095 nan 8.290 nan 0.000 0.461 381 T N -1.258 113.267 114.554 -0.049 0.000 2.883 381 T HA 0.471 4.839 4.350 0.029 0.000 0.296 381 T C -2.573 172.121 174.700 -0.010 0.000 1.117 381 T CA -1.749 60.331 62.100 -0.034 0.000 1.006 381 T CB 1.730 70.579 68.868 -0.032 0.000 1.191 381 T HN 0.265 nan 8.240 nan 0.000 0.508 382 P HA -0.060 nan 4.420 nan 0.000 0.217 382 P C 0.815 178.119 177.300 0.007 0.000 1.148 382 P CA 1.054 64.157 63.100 0.005 0.000 0.828 382 P CB 0.048 31.751 31.700 0.005 0.000 0.783 383 D N -1.360 119.043 120.400 0.005 0.000 2.149 383 D HA -0.088 4.569 4.640 0.029 0.000 0.201 383 D C 1.539 177.848 176.300 0.016 0.000 0.972 383 D CA 1.070 55.076 54.000 0.010 0.000 0.835 383 D CB -0.796 40.010 40.800 0.010 0.000 0.966 383 D HN 0.458 nan 8.370 nan 0.000 0.476 384 N N -0.422 118.287 118.700 0.015 0.000 2.336 384 N HA -0.033 4.724 4.740 0.029 0.000 0.189 384 N C 1.709 177.235 175.510 0.028 0.000 1.113 384 N CA -0.115 52.950 53.050 0.025 0.000 0.858 384 N CB 0.066 38.570 38.487 0.029 0.000 0.970 384 N HN -0.084 nan 8.380 nan 0.000 0.471 385 M N 2.017 121.632 119.600 0.025 0.000 2.086 385 M HA 0.004 4.502 4.480 0.029 0.000 0.261 385 M C 2.186 178.504 176.300 0.029 0.000 1.067 385 M CA 1.441 56.765 55.300 0.041 0.000 1.116 385 M CB -0.411 32.214 32.600 0.042 0.000 1.348 385 M HN 0.326 nan 8.290 nan 0.000 0.407 386 A N 0.613 123.440 122.820 0.013 0.000 1.858 386 A HA -0.069 4.269 4.320 0.029 0.000 0.216 386 A C -0.292 177.290 177.584 -0.003 0.000 1.190 386 A CA 1.699 53.735 52.037 -0.002 0.000 0.617 386 A CB -2.338 16.662 19.000 -0.001 0.000 0.827 386 A HN 0.482 nan 8.150 nan 0.000 0.443 387 P HA -0.158 nan 4.420 nan 0.000 0.217 387 P C 1.834 179.135 177.300 0.001 0.000 1.150 387 P CA 0.993 64.105 63.100 0.020 0.000 0.832 387 P CB -0.218 31.512 31.700 0.051 0.000 0.787 388 L N -0.376 120.859 121.223 0.020 0.000 1.990 388 L HA -0.215 4.142 4.340 0.029 0.000 0.213 388 L C 2.325 179.187 176.870 -0.013 0.000 1.072 388 L CA 2.105 56.963 54.840 0.029 0.000 0.755 388 L CB -0.836 41.264 42.059 0.067 0.000 0.889 388 L HN -0.005 nan 8.230 nan 0.000 0.432 389 C N -0.114 119.170 119.300 -0.026 0.000 2.457 389 C HA -0.079 4.399 4.460 0.029 0.000 0.278 389 C C 2.472 177.372 174.990 -0.149 0.000 1.309 389 C CA 0.557 59.511 59.018 -0.107 0.000 1.735 389 C CB -0.796 26.862 27.740 -0.136 0.000 1.992 389 C HN 0.576 nan 8.230 nan 0.000 0.493 390 E N 1.275 121.401 120.200 -0.123 0.000 2.085 390 E HA -0.206 4.161 4.350 0.029 0.000 0.194 390 E C 2.350 178.778 176.600 -0.286 0.000 0.994 390 E CA 1.503 57.817 56.400 -0.143 0.000 0.801 390 E CB -0.248 29.405 29.700 -0.078 0.000 0.743 390 E HN 0.672 nan 8.360 nan 0.000 0.453 391 A N 1.068 123.654 122.820 -0.390 0.000 1.877 391 A HA -0.188 4.149 4.320 0.029 0.000 0.216 391 A C 2.188 179.390 177.584 -0.636 0.000 1.186 391 A CA 1.203 52.709 52.037 -0.885 0.000 0.620 391 A CB -0.593 18.053 19.000 -0.590 0.000 0.822 391 A HN 0.144 nan 8.150 nan 0.000 0.443 392 I N -0.536 119.856 120.570 -0.298 0.000 2.179 392 I HA -0.211 3.976 4.170 0.029 0.000 0.242 392 I C 2.359 178.393 176.117 -0.139 0.000 1.088 392 I CA 1.136 62.341 61.300 -0.159 0.000 1.357 392 I CB -0.346 37.597 38.000 -0.096 0.000 1.051 392 I HN 0.149 nan 8.210 nan 0.000 0.409 393 V N 1.171 120.991 119.914 -0.158 0.000 2.380 393 V HA -0.344 3.793 4.120 0.029 0.000 0.251 393 V C 2.662 178.709 176.094 -0.079 0.000 1.063 393 V CA 2.071 64.315 62.300 -0.094 0.000 1.055 393 V CB -1.045 30.721 31.823 -0.095 0.000 0.657 393 V HN 0.534 nan 8.190 nan 0.000 0.455 394 A N 0.098 122.821 122.820 -0.162 0.000 2.067 394 A HA -0.090 4.247 4.320 0.029 0.000 0.219 394 A C 2.180 179.777 177.584 0.021 0.000 1.158 394 A CA 1.878 53.871 52.037 -0.072 0.000 0.661 394 A CB -0.431 18.495 19.000 -0.122 0.000 0.801 394 A HN 0.771 nan 8.150 nan 0.000 0.452 395 V N -2.904 117.001 119.914 -0.015 0.000 3.621 395 V HA 0.341 4.478 4.120 0.029 0.000 0.285 395 V C 0.913 177.044 176.094 0.062 0.000 1.346 395 V CA -0.264 62.076 62.300 0.068 0.000 1.104 395 V CB -0.963 30.914 31.823 0.090 0.000 0.913 395 V HN 0.318 nan 8.190 nan 0.000 0.432 396 L N 0.000 121.253 121.223 0.051 0.000 2.949 396 L HA 0.000 4.357 4.340 0.029 0.000 0.249 396 L CA 0.000 54.882 54.840 0.069 0.000 0.813 396 L CB 0.000 42.108 42.059 0.082 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502