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 3hl2_1_D DATA FIRST_RESID 23 DATA SEQUENCE EARRSHEHLI RLLLEKGKCP ENGWDESTLE LFLHELAIMD SNNFLGNCGV DATA SEQUENCE GEREGRVASA LVARRHYRFI HGIGRSGDIS AVQPKAAGSS LLNKITNSLV DATA SEQUENCE LDIIKLAGVH TVANCFVVPM ATGMSLTLCF LTLRHKRPKA KYIIWPRIDQ DATA SEQUENCE KSCFKSMITA GFEPVVIENV LEGDELRTDL KAVEAKVQEL GPDCILCIHS DATA SEQUENCE TTSCFAPRVP DRLEELAVIC ANYDIPHIVN NAYGVQSSKC MHLIQQGARV DATA SEQUENCE GRIDAFVQSL DKNFMVPVGG AIIAGFNDSF IQEISKMYPG RASASPSLDV DATA SEQUENCE LITLLSLGSN GYKKLLKERK EMFSYLSNQI KKLSEAYNER LLHTPHNPIS DATA SEQUENCE LAMTLKTLDE HRDKAVTQLG SMLFTRQVSG ARVVPLGSMQ TVSGYTFRGF DATA SEQUENCE MSHTNNYPCA YLNAASAIGM KMQDVDLFIK RLDRCLKAVR K 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.610 176.600 0.017 0.000 1.382 23 E CA 0.000 56.411 56.400 0.018 0.000 0.976 23 E CB 0.000 29.712 29.700 0.020 0.000 0.812 24 A N 0.199 123.034 122.820 0.025 0.000 2.345 24 A HA 0.332 4.653 4.320 0.001 0.000 0.225 24 A C 1.863 179.480 177.584 0.055 0.000 1.243 24 A CA 1.223 53.270 52.037 0.017 0.000 0.875 24 A CB -0.372 18.634 19.000 0.010 0.000 0.929 24 A HN 0.388 nan 8.150 nan 0.000 0.502 25 R N 0.020 120.574 120.500 0.090 0.000 2.193 25 R HA -0.179 4.162 4.340 0.001 0.000 0.229 25 R C 2.444 178.812 176.300 0.114 0.000 1.110 25 R CA 1.471 57.663 56.100 0.154 0.000 0.988 25 R CB -0.402 29.955 30.300 0.096 0.000 0.871 25 R HN 0.495 nan 8.270 nan 0.000 0.458 26 R N 0.672 121.201 120.500 0.049 0.000 2.112 26 R HA -0.206 4.135 4.340 0.001 0.000 0.242 26 R C 2.272 178.575 176.300 0.004 0.000 1.137 26 R CA 2.418 58.534 56.100 0.027 0.000 0.944 26 R CB -2.034 28.267 30.300 0.002 0.000 0.857 26 R HN 0.681 nan 8.270 nan 0.000 0.435 27 S N -0.361 115.292 115.700 -0.078 0.000 2.402 27 S HA -0.257 4.214 4.470 0.001 0.000 0.233 27 S C 2.001 176.491 174.600 -0.183 0.000 1.030 27 S CA 1.464 59.569 58.200 -0.159 0.000 1.003 27 S CB -0.615 62.431 63.200 -0.256 0.000 0.813 27 S HN 0.763 nan 8.310 nan 0.000 0.477 28 H N 1.369 120.397 119.070 -0.069 0.000 2.307 28 H HA 0.113 4.670 4.556 0.001 0.000 0.303 28 H C 2.331 177.581 175.328 -0.131 0.000 1.073 28 H CA 1.691 57.654 56.048 -0.142 0.000 1.338 28 H CB -0.537 29.164 29.762 -0.103 0.000 1.389 28 H HN 0.590 nan 8.280 nan 0.000 0.503 29 E N -0.051 120.204 120.200 0.092 0.000 2.097 29 E HA -0.251 4.100 4.350 0.001 0.000 0.196 29 E C 2.169 178.789 176.600 0.034 0.000 1.000 29 E CA 1.421 57.858 56.400 0.061 0.000 0.804 29 E CB -0.158 29.586 29.700 0.074 0.000 0.740 29 E HN 0.520 nan 8.360 nan 0.000 0.454 30 H N 0.633 119.677 119.070 -0.043 0.000 2.319 30 H HA -0.118 4.439 4.556 0.001 0.000 0.299 30 H C 1.987 177.282 175.328 -0.056 0.000 1.092 30 H CA 1.737 57.759 56.048 -0.043 0.000 1.302 30 H CB -0.235 29.495 29.762 -0.054 0.000 1.373 30 H HN 0.074 nan 8.280 nan 0.000 0.497 31 L N -0.193 120.941 121.223 -0.149 0.000 2.042 31 L HA -0.196 4.145 4.340 0.001 0.000 0.210 31 L C 2.570 179.353 176.870 -0.145 0.000 1.076 31 L CA 1.507 56.197 54.840 -0.249 0.000 0.749 31 L CB -0.376 41.345 42.059 -0.563 0.000 0.893 31 L HN 0.427 nan 8.230 nan 0.000 0.432 32 I N -0.550 119.915 120.570 -0.175 0.000 2.193 32 I HA -0.296 3.875 4.170 0.001 0.000 0.240 32 I C 3.287 179.419 176.117 0.026 0.000 1.084 32 I CA 1.257 62.554 61.300 -0.006 0.000 1.365 32 I CB -0.562 37.473 38.000 0.059 0.000 1.064 32 I HN 0.205 nan 8.210 nan 0.000 0.410 33 R N 0.839 121.332 120.500 -0.012 0.000 2.119 33 R HA -0.237 4.104 4.340 0.001 0.000 0.246 33 R C 2.090 178.361 176.300 -0.048 0.000 1.146 33 R CA 2.080 58.172 56.100 -0.014 0.000 0.962 33 R CB -1.825 28.460 30.300 -0.025 0.000 0.863 33 R HN 0.358 nan 8.270 nan 0.000 0.442 34 L N -0.064 121.080 121.223 -0.130 0.000 2.083 34 L HA -0.019 4.322 4.340 0.001 0.000 0.209 34 L C 2.402 179.250 176.870 -0.035 0.000 1.083 34 L CA 1.856 56.625 54.840 -0.118 0.000 0.752 34 L CB -0.314 41.616 42.059 -0.215 0.000 0.899 34 L HN 0.432 nan 8.230 nan 0.000 0.433 35 L N -1.125 120.101 121.223 0.005 0.000 2.093 35 L HA -0.149 4.192 4.340 0.001 0.000 0.208 35 L C 2.168 179.023 176.870 -0.024 0.000 1.085 35 L CA 1.742 56.568 54.840 -0.023 0.000 0.755 35 L CB -0.465 41.554 42.059 -0.067 0.000 0.904 35 L HN 0.259 nan 8.230 nan 0.000 0.435 36 L N -0.545 120.685 121.223 0.012 0.000 2.156 36 L HA -0.126 4.215 4.340 0.001 0.000 0.208 36 L C 2.545 179.427 176.870 0.019 0.000 1.095 36 L CA 1.359 56.223 54.840 0.039 0.000 0.770 36 L CB -0.574 41.532 42.059 0.080 0.000 0.914 36 L HN 0.470 nan 8.230 nan 0.000 0.439 37 E N 0.466 120.669 120.200 0.006 0.000 2.057 37 E HA -0.112 4.239 4.350 0.001 0.000 0.190 37 E C 2.316 178.915 176.600 -0.001 0.000 0.969 37 E CA 1.033 57.435 56.400 0.004 0.000 0.812 37 E CB -0.222 29.479 29.700 0.002 0.000 0.777 37 E HN 0.314 nan 8.360 nan 0.000 0.455 38 K N 1.235 121.630 120.400 -0.008 0.000 2.186 38 K HA 0.165 4.486 4.320 0.001 0.000 0.202 38 K C 1.767 178.358 176.600 -0.016 0.000 1.052 38 K CA 1.074 57.356 56.287 -0.008 0.000 0.965 38 K CB -0.998 31.498 32.500 -0.006 0.000 0.746 38 K HN 0.460 nan 8.250 nan 0.000 0.457 39 G N 1.335 110.119 108.800 -0.027 0.000 2.176 39 G HA2 -0.207 3.754 3.960 0.001 0.000 0.252 39 G HA3 -0.207 3.754 3.960 0.001 0.000 0.252 39 G C -0.007 174.860 174.900 -0.056 0.000 1.024 39 G CA 0.494 45.568 45.100 -0.043 0.000 0.755 39 G HN 0.493 nan 8.290 nan 0.000 0.507 40 K N -0.726 119.643 120.400 -0.053 0.000 2.156 40 K HA 0.523 4.844 4.320 0.001 0.000 0.250 40 K C 0.724 177.272 176.600 -0.086 0.000 0.955 40 K CA -0.817 55.438 56.287 -0.054 0.000 0.855 40 K CB 1.505 33.991 32.500 -0.023 0.000 1.101 40 K HN 0.145 nan 8.250 nan 0.000 0.434 41 C N 3.042 122.286 119.300 -0.093 0.000 2.563 41 C HA 0.049 4.510 4.460 0.001 0.000 0.411 41 C C -1.757 173.187 174.990 -0.076 0.000 1.386 41 C CA -0.593 58.353 59.018 -0.120 0.000 1.703 41 C CB -0.951 26.736 27.740 -0.088 0.000 2.596 41 C HN 0.494 nan 8.230 nan 0.000 0.605 42 P HA 0.107 nan 4.420 nan 0.000 0.269 42 P C 0.587 177.907 177.300 0.034 0.000 1.209 42 P CA 0.110 63.221 63.100 0.019 0.000 0.776 42 P CB 0.443 32.194 31.700 0.085 0.000 0.876 43 E N 1.014 121.253 120.200 0.064 0.000 2.017 43 E HA -0.106 4.245 4.350 0.001 0.000 0.193 43 E C 0.134 176.777 176.600 0.071 0.000 0.997 43 E CA 1.136 57.573 56.400 0.061 0.000 0.804 43 E CB -0.188 29.549 29.700 0.061 0.000 0.757 43 E HN 0.506 nan 8.360 nan 0.000 0.448 44 N N 0.936 119.692 118.700 0.094 0.000 2.421 44 N HA 0.182 4.923 4.740 0.001 0.000 0.285 44 N C -0.085 175.512 175.510 0.146 0.000 1.027 44 N CA -0.024 53.087 53.050 0.102 0.000 0.918 44 N CB 1.633 40.175 38.487 0.091 0.000 1.152 44 N HN 0.030 nan 8.380 nan 0.000 0.485 45 G N 1.177 110.051 108.800 0.123 0.000 2.464 45 G HA2 -0.094 3.866 3.960 0.001 0.000 0.231 45 G HA3 -0.094 3.866 3.960 0.001 0.000 0.231 45 G C -0.115 174.955 174.900 0.283 0.000 1.267 45 G CA -0.175 45.012 45.100 0.145 0.000 0.863 45 G HN 0.433 nan 8.290 nan 0.000 0.559 46 W N -0.014 121.297 121.300 0.019 0.000 2.093 46 W HA 0.253 4.914 4.660 0.001 0.000 0.352 46 W C 0.720 177.268 176.519 0.048 0.000 1.294 46 W CA -0.835 56.527 57.345 0.029 0.000 1.290 46 W CB 0.368 29.838 29.460 0.016 0.000 1.149 46 W HN 0.375 nan 8.180 nan 0.000 0.606 47 D N 0.947 121.499 120.400 0.253 0.000 2.255 47 D HA 0.013 4.654 4.640 0.001 0.000 0.249 47 D C 1.002 177.420 176.300 0.197 0.000 1.078 47 D CA -0.004 54.101 54.000 0.174 0.000 0.896 47 D CB 1.129 41.999 40.800 0.117 0.000 1.194 47 D HN 0.441 nan 8.370 nan 0.000 0.429 48 E N 0.992 121.289 120.200 0.162 0.000 2.086 48 E HA -0.242 4.109 4.350 0.001 0.000 0.200 48 E C 1.965 178.654 176.600 0.149 0.000 1.012 48 E CA 1.774 58.269 56.400 0.158 0.000 0.812 48 E CB 0.078 29.852 29.700 0.125 0.000 0.743 48 E HN 0.546 nan 8.360 nan 0.000 0.453 49 S N 0.614 116.384 115.700 0.116 0.000 2.368 49 S HA -0.237 4.234 4.470 0.001 0.000 0.226 49 S C 2.189 176.801 174.600 0.021 0.000 1.044 49 S CA 1.995 60.233 58.200 0.064 0.000 1.062 49 S CB -1.040 62.203 63.200 0.073 0.000 0.931 49 S HN 0.183 nan 8.310 nan 0.000 0.440 50 T N 2.951 117.545 114.554 0.068 0.000 2.708 50 T HA -0.004 4.346 4.350 0.001 0.000 0.266 50 T C 1.754 176.561 174.700 0.179 0.000 1.037 50 T CA 1.340 63.446 62.100 0.009 0.000 1.146 50 T CB -0.652 68.139 68.868 -0.128 0.000 0.865 50 T HN 0.273 nan 8.240 nan 0.000 0.435 51 L N 1.421 122.862 121.223 0.364 0.000 1.970 51 L HA -0.073 4.268 4.340 0.001 0.000 0.212 51 L C 2.350 179.434 176.870 0.356 0.000 1.071 51 L CA 1.882 57.022 54.840 0.501 0.000 0.751 51 L CB -0.717 41.559 42.059 0.361 0.000 0.889 51 L HN 0.231 nan 8.230 nan 0.000 0.432 52 E N -0.824 119.523 120.200 0.245 0.000 2.204 52 E HA -0.247 4.104 4.350 0.001 0.000 0.195 52 E C 2.118 178.856 176.600 0.231 0.000 0.990 52 E CA 1.252 57.795 56.400 0.239 0.000 0.821 52 E CB -0.241 29.593 29.700 0.223 0.000 0.750 52 E HN 0.448 nan 8.360 nan 0.000 0.477 53 L N 0.247 121.578 121.223 0.180 0.000 1.994 53 L HA -0.159 4.182 4.340 0.001 0.000 0.208 53 L C 2.120 179.131 176.870 0.236 0.000 1.071 53 L CA 1.533 56.462 54.840 0.148 0.000 0.745 53 L CB -0.512 41.549 42.059 0.003 0.000 0.892 53 L HN 0.084 nan 8.230 nan 0.000 0.431 54 F N -0.276 119.769 119.950 0.158 0.000 2.091 54 F HA -0.268 4.260 4.527 0.001 0.000 0.299 54 F C 2.068 177.997 175.800 0.214 0.000 1.103 54 F CA 1.883 60.008 58.000 0.210 0.000 1.228 54 F CB -0.463 38.765 39.000 0.380 0.000 0.984 54 F HN 0.053 nan 8.300 nan 0.000 0.477 55 L N -0.641 120.674 121.223 0.153 0.000 1.970 55 L HA -0.301 4.040 4.340 0.001 0.000 0.212 55 L C 2.610 179.562 176.870 0.137 0.000 1.071 55 L CA 1.987 56.888 54.840 0.101 0.000 0.751 55 L CB -1.231 40.891 42.059 0.104 0.000 0.889 55 L HN 0.213 nan 8.230 nan 0.000 0.432 56 H N 0.174 119.285 119.070 0.068 0.000 2.387 56 H HA -0.158 4.399 4.556 0.001 0.000 0.299 56 H C 2.188 177.491 175.328 -0.042 0.000 1.099 56 H CA 1.451 57.504 56.048 0.009 0.000 1.315 56 H CB 0.101 29.889 29.762 0.042 0.000 1.380 56 H HN 0.202 nan 8.280 nan 0.000 0.513 57 E N 0.115 120.283 120.200 -0.054 0.000 2.110 57 E HA -0.121 4.230 4.350 0.001 0.000 0.193 57 E C 2.584 179.104 176.600 -0.133 0.000 0.988 57 E CA 0.693 57.023 56.400 -0.117 0.000 0.804 57 E CB -0.177 29.506 29.700 -0.028 0.000 0.745 57 E HN 0.497 nan 8.360 nan 0.000 0.458 58 L N 0.225 121.351 121.223 -0.160 0.000 1.988 58 L HA -0.125 4.216 4.340 0.001 0.000 0.207 58 L C 2.587 179.451 176.870 -0.011 0.000 1.071 58 L CA 1.075 55.879 54.840 -0.060 0.000 0.744 58 L CB -0.625 41.430 42.059 -0.007 0.000 0.893 58 L HN 0.057 nan 8.230 nan 0.000 0.433 59 A N 1.058 123.755 122.820 -0.204 0.000 1.958 59 A HA -0.255 4.066 4.320 0.001 0.000 0.221 59 A C 1.997 179.432 177.584 -0.248 0.000 1.178 59 A CA 2.270 53.974 52.037 -0.555 0.000 0.642 59 A CB -0.961 17.557 19.000 -0.804 0.000 0.816 59 A HN 0.586 nan 8.150 nan 0.000 0.453 60 I N -3.503 116.950 120.570 -0.195 0.000 3.334 60 I HA -0.002 4.169 4.170 0.001 0.000 0.282 60 I C 1.786 177.954 176.117 0.084 0.000 1.313 60 I CA 1.090 62.336 61.300 -0.092 0.000 1.396 60 I CB -0.493 37.402 38.000 -0.175 0.000 1.054 60 I HN 0.206 nan 8.210 nan 0.000 0.495 61 M N 0.037 119.674 119.600 0.061 0.000 2.556 61 M HA 0.157 4.638 4.480 0.001 0.000 0.245 61 M C -0.234 176.110 176.300 0.074 0.000 1.128 61 M CA 0.346 55.747 55.300 0.168 0.000 1.069 61 M CB -0.203 32.455 32.600 0.097 0.000 1.469 61 M HN 0.103 nan 8.290 nan 0.000 0.494 62 D N 0.521 120.865 120.400 -0.092 0.000 2.264 62 D HA 0.086 4.726 4.640 0.001 0.000 0.250 62 D C 1.106 176.977 176.300 -0.715 0.000 1.113 62 D CA 0.021 53.879 54.000 -0.237 0.000 0.871 62 D CB 1.467 42.248 40.800 -0.030 0.000 1.167 62 D HN 0.103 nan 8.370 nan 0.000 0.447 63 S N 3.219 118.354 115.700 -0.942 0.000 2.380 63 S HA -0.288 4.183 4.470 0.001 0.000 0.229 63 S C 1.482 175.724 174.600 -0.597 0.000 1.043 63 S CA 1.326 58.729 58.200 -1.328 0.000 1.038 63 S CB -0.385 62.491 63.200 -0.539 0.000 0.872 63 S HN 0.617 nan 8.310 nan 0.000 0.456 64 N N 2.615 121.193 118.700 -0.202 0.000 2.348 64 N HA -0.149 4.591 4.740 0.001 0.000 0.185 64 N C 0.858 176.299 175.510 -0.115 0.000 1.019 64 N CA 1.420 54.401 53.050 -0.113 0.000 0.880 64 N CB -0.910 37.476 38.487 -0.169 0.000 0.965 64 N HN 0.493 nan 8.380 nan 0.000 0.437 65 N N -0.342 118.263 118.700 -0.158 0.000 2.280 65 N HA 0.079 4.820 4.740 0.001 0.000 0.192 65 N C -0.356 175.217 175.510 0.106 0.000 1.109 65 N CA -0.192 52.829 53.050 -0.049 0.000 0.855 65 N CB -0.064 38.380 38.487 -0.073 0.000 0.974 65 N HN 0.046 nan 8.380 nan 0.000 0.482 66 F N 1.267 121.210 119.950 -0.010 0.000 2.595 66 F HA 0.018 4.546 4.527 0.001 0.000 0.359 66 F C 2.012 177.805 175.800 -0.012 0.000 1.147 66 F CA -0.451 57.541 58.000 -0.013 0.000 1.341 66 F CB 0.438 39.435 39.000 -0.004 0.000 1.104 66 F HN -0.127 nan 8.300 nan 0.000 0.603 67 L N 1.542 122.867 121.223 0.169 0.000 2.095 67 L HA 0.040 4.380 4.340 0.001 0.000 0.204 67 L C 1.724 178.632 176.870 0.064 0.000 1.080 67 L CA 1.138 56.025 54.840 0.079 0.000 0.759 67 L CB -0.552 41.525 42.059 0.031 0.000 0.914 67 L HN 0.725 nan 8.230 nan 0.000 0.439 68 G N 0.256 109.089 108.800 0.054 0.000 3.714 68 G HA2 0.136 4.097 3.960 0.001 0.000 0.276 68 G HA3 0.136 4.097 3.960 0.001 0.000 0.276 68 G C -0.648 174.296 174.900 0.074 0.000 1.058 68 G CA -0.186 44.939 45.100 0.041 0.000 1.700 68 G HN 0.112 nan 8.290 nan 0.000 0.605 69 N N 0.297 119.051 118.700 0.090 0.000 2.372 69 N HA 0.547 5.287 4.740 0.001 0.000 0.291 69 N C -0.226 175.321 175.510 0.061 0.000 1.024 69 N CA -0.552 52.560 53.050 0.103 0.000 0.873 69 N CB 1.455 40.016 38.487 0.123 0.000 1.206 69 N HN 0.361 nan 8.380 nan 0.000 0.486 70 C N 1.395 120.729 119.300 0.056 0.000 2.455 70 C HA 0.988 5.449 4.460 0.001 0.000 0.320 70 C C 0.430 175.442 174.990 0.036 0.000 1.226 70 C CA -0.892 58.148 59.018 0.037 0.000 1.569 70 C CB 0.487 28.244 27.740 0.029 0.000 2.200 70 C HN 0.693 nan 8.230 nan 0.000 0.491 71 G N 1.761 110.577 108.800 0.026 0.000 2.544 71 G HA2 0.597 4.557 3.960 0.001 0.000 0.313 71 G HA3 0.597 4.557 3.960 0.001 0.000 0.313 71 G C -0.015 174.895 174.900 0.018 0.000 1.316 71 G CA -0.124 44.991 45.100 0.024 0.000 0.944 71 G HN 1.882 nan 8.290 nan 0.000 0.489 72 V N 0.597 120.522 119.914 0.018 0.000 3.253 72 V HA 0.564 4.685 4.120 0.001 0.000 0.320 72 V C 0.887 176.989 176.094 0.012 0.000 1.442 72 V CA 0.279 62.587 62.300 0.013 0.000 1.097 72 V CB 0.076 31.906 31.823 0.012 0.000 1.008 72 V HN 0.741 nan 8.190 nan 0.000 0.463 73 G N 1.038 109.847 108.800 0.016 0.000 2.535 73 G HA2 0.500 4.460 3.960 0.001 0.000 0.303 73 G HA3 0.500 4.460 3.960 0.001 0.000 0.303 73 G C 0.641 175.549 174.900 0.014 0.000 1.237 73 G CA 0.432 45.541 45.100 0.016 0.000 0.986 73 G HN 0.337 nan 8.290 nan 0.000 0.494 74 E N -0.779 119.429 120.200 0.014 0.000 2.318 74 E HA -0.024 4.326 4.350 0.001 0.000 0.193 74 E C 0.933 177.541 176.600 0.013 0.000 0.998 74 E CA 0.198 56.604 56.400 0.010 0.000 0.859 74 E CB 0.427 30.131 29.700 0.008 0.000 0.812 74 E HN 0.410 nan 8.360 nan 0.000 0.492 75 R N 0.755 121.271 120.500 0.026 0.000 2.415 75 R HA 0.143 4.484 4.340 0.001 0.000 0.292 75 R C -0.221 176.125 176.300 0.078 0.000 1.295 75 R CA -0.117 56.007 56.100 0.040 0.000 1.137 75 R CB 0.664 30.995 30.300 0.052 0.000 1.135 75 R HN -0.173 nan 8.270 nan 0.000 0.560 76 E N 1.892 122.114 120.200 0.036 0.000 2.562 76 E HA 0.157 4.508 4.350 0.001 0.000 0.214 76 E C 0.813 177.365 176.600 -0.080 0.000 0.979 76 E CA 0.536 56.966 56.400 0.050 0.000 1.002 76 E CB 1.588 31.300 29.700 0.020 0.000 1.048 76 E HN 0.946 nan 8.360 nan 0.000 0.488 77 G N 2.544 111.218 108.800 -0.210 0.000 2.141 77 G HA2 -0.318 3.643 3.960 0.001 0.000 0.242 77 G HA3 -0.318 3.643 3.960 0.001 0.000 0.242 77 G C 0.205 174.981 174.900 -0.206 0.000 0.982 77 G CA 0.074 44.935 45.100 -0.398 0.000 0.662 77 G HN 0.170 nan 8.290 nan 0.000 0.527 78 R N -0.543 119.888 120.500 -0.116 0.000 2.640 78 R HA 0.376 4.717 4.340 0.001 0.000 0.270 78 R C -0.034 176.227 176.300 -0.065 0.000 1.024 78 R CA 0.484 56.541 56.100 -0.072 0.000 1.085 78 R CB 0.815 31.090 30.300 -0.043 0.000 0.963 78 R HN 0.197 nan 8.270 nan 0.000 0.426 79 V N 1.921 121.807 119.914 -0.048 0.000 2.482 79 V HA 0.241 4.362 4.120 0.001 0.000 0.295 79 V C 0.692 176.774 176.094 -0.020 0.000 1.026 79 V CA -0.501 61.780 62.300 -0.031 0.000 0.856 79 V CB 1.443 33.250 31.823 -0.027 0.000 1.001 79 V HN 0.999 nan 8.190 nan 0.000 0.424 80 A N 3.332 126.145 122.820 -0.013 0.000 1.873 80 A HA 0.023 4.344 4.320 0.001 0.000 0.215 80 A C 1.476 179.055 177.584 -0.008 0.000 1.186 80 A CA 1.620 53.651 52.037 -0.009 0.000 0.616 80 A CB -0.112 18.885 19.000 -0.006 0.000 0.823 80 A HN 0.847 nan 8.150 nan 0.000 0.442 81 S N -1.336 114.361 115.700 -0.004 0.000 2.480 81 S HA 0.546 5.017 4.470 0.001 0.000 0.286 81 S C 0.933 175.527 174.600 -0.010 0.000 1.180 81 S CA -0.030 58.167 58.200 -0.006 0.000 1.075 81 S CB 1.473 64.673 63.200 -0.001 0.000 0.996 81 S HN 0.749 nan 8.310 nan 0.000 0.487 82 A N 5.219 128.027 122.820 -0.019 0.000 1.929 82 A HA 0.113 4.434 4.320 0.001 0.000 0.216 82 A C 2.001 179.561 177.584 -0.040 0.000 1.176 82 A CA 0.844 52.863 52.037 -0.030 0.000 0.628 82 A CB -0.760 18.220 19.000 -0.034 0.000 0.816 82 A HN 0.885 nan 8.150 nan 0.000 0.444 83 L N -0.497 120.704 121.223 -0.038 0.000 1.990 83 L HA -0.232 4.108 4.340 0.001 0.000 0.213 83 L C 2.544 179.381 176.870 -0.056 0.000 1.072 83 L CA 1.533 56.343 54.840 -0.050 0.000 0.755 83 L CB -0.907 41.129 42.059 -0.039 0.000 0.889 83 L HN 0.247 nan 8.230 nan 0.000 0.432 84 V N 0.096 119.999 119.914 -0.019 0.000 2.255 84 V HA -0.331 3.789 4.120 0.001 0.000 0.247 84 V C 2.812 178.940 176.094 0.056 0.000 1.051 84 V CA 1.917 64.233 62.300 0.026 0.000 1.018 84 V CB -0.963 30.906 31.823 0.077 0.000 0.641 84 V HN 0.512 nan 8.190 nan 0.000 0.445 85 A N -0.103 122.736 122.820 0.032 0.000 1.884 85 A HA -0.313 4.008 4.320 0.001 0.000 0.219 85 A C 2.358 179.930 177.584 -0.021 0.000 1.197 85 A CA 2.442 54.491 52.037 0.021 0.000 0.637 85 A CB -0.616 18.373 19.000 -0.017 0.000 0.827 85 A HN 0.534 nan 8.150 nan 0.000 0.450 86 R N -0.658 119.790 120.500 -0.087 0.000 2.073 86 R HA -0.157 4.184 4.340 0.001 0.000 0.234 86 R C 2.490 178.642 176.300 -0.248 0.000 1.134 86 R CA 1.640 57.633 56.100 -0.178 0.000 0.952 86 R CB -0.422 29.772 30.300 -0.177 0.000 0.850 86 R HN 0.786 nan 8.270 nan 0.000 0.433 87 R N 0.170 120.541 120.500 -0.216 0.000 2.241 87 R HA -0.108 4.233 4.340 0.001 0.000 0.224 87 R C 0.604 176.764 176.300 -0.232 0.000 1.101 87 R CA 1.466 57.405 56.100 -0.268 0.000 0.995 87 R CB -0.192 29.929 30.300 -0.298 0.000 0.870 87 R HN 0.364 nan 8.270 nan 0.000 0.463 88 H N -0.336 118.779 119.070 0.075 0.000 2.505 88 H HA 0.085 4.642 4.556 0.001 0.000 0.286 88 H C -0.431 175.118 175.328 0.368 0.000 1.072 88 H CA -0.435 55.747 56.048 0.223 0.000 1.141 88 H CB -0.040 29.814 29.762 0.154 0.000 1.550 88 H HN 0.184 nan 8.280 nan 0.000 0.547 89 Y N 1.051 121.440 120.300 0.148 0.000 3.396 89 Y HA -0.369 4.182 4.550 0.001 0.000 0.214 89 Y C 0.736 176.550 175.900 -0.143 0.000 1.203 89 Y CA 0.883 59.022 58.100 0.065 0.000 1.401 89 Y CB -2.050 36.538 38.460 0.213 0.000 1.409 89 Y HN 0.358 nan 8.280 nan 0.000 0.594 90 R N -3.806 116.694 120.500 0.001 0.000 3.875 90 R HA -0.232 4.108 4.340 0.001 0.000 0.321 90 R C -0.768 175.390 176.300 -0.235 0.000 1.196 90 R CA 1.055 57.085 56.100 -0.117 0.000 0.868 90 R CB -2.252 27.961 30.300 -0.144 0.000 1.333 90 R HN 0.269 nan 8.270 nan 0.000 0.522 91 F N 0.463 120.472 119.950 0.100 0.000 2.371 91 F HA 0.263 4.791 4.527 0.001 0.000 0.363 91 F C 1.655 177.439 175.800 -0.028 0.000 1.122 91 F CA -0.734 57.289 58.000 0.038 0.000 1.129 91 F CB 0.800 39.829 39.000 0.049 0.000 1.173 91 F HN -0.099 nan 8.300 nan 0.000 0.489 92 I N 1.621 122.227 120.570 0.061 0.000 4.433 92 I HA -0.017 4.154 4.170 0.001 0.000 0.322 92 I C 1.963 178.014 176.117 -0.110 0.000 1.284 92 I CA 0.373 61.622 61.300 -0.085 0.000 1.269 92 I CB -0.658 37.231 38.000 -0.186 0.000 1.219 92 I HN 0.623 nan 8.210 nan 0.000 0.436 93 H N 1.890 120.964 119.070 0.006 0.000 2.495 93 H HA 0.190 4.746 4.556 0.002 0.000 0.287 93 H C 1.412 176.722 175.328 -0.029 0.000 1.033 93 H CA 1.208 57.245 56.048 -0.019 0.000 1.307 93 H CB 0.350 30.096 29.762 -0.025 0.000 1.401 93 H HN 0.385 nan 8.280 nan 0.000 0.555 94 G N 0.744 109.589 108.800 0.076 0.000 2.660 94 G HA2 -0.219 3.742 3.960 0.001 0.000 0.215 94 G HA3 -0.219 3.742 3.960 0.001 0.000 0.215 94 G C -0.153 174.738 174.900 -0.015 0.000 1.345 94 G CA -0.149 44.953 45.100 0.004 0.000 0.877 94 G HN 0.367 nan 8.290 nan 0.000 0.549 95 I N -1.644 118.891 120.570 -0.060 0.000 2.530 95 I HA 0.780 4.951 4.170 0.001 0.000 0.297 95 I C 0.830 176.893 176.117 -0.091 0.000 1.011 95 I CA -0.405 60.843 61.300 -0.087 0.000 1.107 95 I CB 1.279 39.204 38.000 -0.124 0.000 1.285 95 I HN 2.653 nan 8.210 nan 0.000 0.436 96 G N 4.175 112.922 108.800 -0.088 0.000 2.795 96 G HA2 -0.138 3.822 3.960 0.001 0.000 0.664 96 G HA3 -0.138 3.822 3.960 0.001 0.000 0.664 96 G C -0.572 174.290 174.900 -0.063 0.000 1.381 96 G CA -0.754 44.295 45.100 -0.086 0.000 0.853 96 G HN 0.908 nan 8.290 nan 0.000 0.545 97 R N -0.515 119.951 120.500 -0.057 0.000 2.602 97 R HA 0.644 4.985 4.340 0.001 0.000 0.237 97 R C 2.153 178.440 176.300 -0.021 0.000 1.219 97 R CA -0.100 55.974 56.100 -0.043 0.000 1.121 97 R CB 0.591 30.864 30.300 -0.046 0.000 1.408 97 R HN 0.935 nan 8.270 nan 0.000 0.559 98 S N -0.882 114.810 115.700 -0.013 0.000 2.481 98 S HA -0.055 4.416 4.470 0.001 0.000 0.231 98 S C 1.508 176.109 174.600 0.002 0.000 0.996 98 S CA 0.822 59.025 58.200 0.004 0.000 0.942 98 S CB 0.021 63.222 63.200 0.001 0.000 0.768 98 S HN 0.795 nan 8.310 nan 0.000 0.520 99 G N -0.207 108.585 108.800 -0.014 0.000 3.020 99 G HA2 0.285 4.246 3.960 0.001 0.000 0.217 99 G HA3 0.285 4.246 3.960 0.001 0.000 0.217 99 G C -0.358 174.524 174.900 -0.030 0.000 1.144 99 G CA 0.050 45.138 45.100 -0.021 0.000 0.760 99 G HN 0.469 nan 8.290 nan 0.000 0.548 100 D N -0.342 120.037 120.400 -0.035 0.000 2.614 100 D HA 0.036 4.677 4.640 0.001 0.000 0.203 100 D C 0.621 176.868 176.300 -0.088 0.000 1.312 100 D CA -0.633 53.326 54.000 -0.068 0.000 0.889 100 D CB 0.873 41.625 40.800 -0.080 0.000 1.615 100 D HN 0.119 nan 8.370 nan 0.000 0.567 101 I N 0.308 120.805 120.570 -0.121 0.000 3.699 101 I HA 0.384 4.555 4.170 0.001 0.000 0.306 101 I C 0.842 176.841 176.117 -0.196 0.000 1.320 101 I CA 0.614 61.810 61.300 -0.173 0.000 1.220 101 I CB -0.349 37.485 38.000 -0.276 0.000 1.075 101 I HN 0.225 nan 8.210 nan 0.000 0.437 102 S N 0.936 116.532 115.700 -0.173 0.000 2.679 102 S HA 0.702 5.173 4.470 0.001 0.000 0.258 102 S C 1.002 175.530 174.600 -0.120 0.000 1.068 102 S CA 0.237 58.334 58.200 -0.172 0.000 1.115 102 S CB 0.256 63.325 63.200 -0.218 0.000 1.078 102 S HN 0.549 nan 8.310 nan 0.000 0.603 103 A N 1.206 123.965 122.820 -0.102 0.000 2.302 103 A HA 0.706 5.026 4.320 0.001 0.000 0.285 103 A C 0.324 177.866 177.584 -0.071 0.000 1.105 103 A CA -0.320 51.671 52.037 -0.078 0.000 0.816 103 A CB 0.464 19.423 19.000 -0.068 0.000 1.067 103 A HN 0.416 nan 8.150 nan 0.000 0.489 104 V N 1.209 121.088 119.914 -0.058 0.000 2.924 104 V HA 0.235 4.355 4.120 0.001 0.000 0.305 104 V C 0.336 176.397 176.094 -0.056 0.000 1.073 104 V CA 0.072 62.341 62.300 -0.052 0.000 1.098 104 V CB 1.163 32.964 31.823 -0.038 0.000 1.000 104 V HN 0.931 nan 8.190 nan 0.000 0.484 105 Q N 5.528 125.290 119.800 -0.064 0.000 2.381 105 Q HA 0.397 4.738 4.340 0.001 0.000 0.263 105 Q C -2.140 173.808 176.000 -0.087 0.000 1.030 105 Q CA -1.887 53.865 55.803 -0.085 0.000 0.772 105 Q CB 1.965 30.635 28.738 -0.112 0.000 1.232 105 Q HN 0.345 nan 8.270 nan 0.000 0.476 106 P HA -0.205 nan 4.420 nan 0.000 0.217 106 P C 0.660 177.913 177.300 -0.079 0.000 1.148 106 P CA 2.131 65.203 63.100 -0.047 0.000 0.828 106 P CB 0.269 31.949 31.700 -0.033 0.000 0.783 107 K N -0.543 119.761 120.400 -0.159 0.000 2.217 107 K HA 0.289 4.610 4.320 0.001 0.000 0.202 107 K C 1.517 177.881 176.600 -0.394 0.000 1.051 107 K CA 1.456 57.575 56.287 -0.281 0.000 0.952 107 K CB -0.942 31.332 32.500 -0.377 0.000 0.736 107 K HN 0.285 nan 8.250 nan 0.000 0.453 108 A N -0.266 122.374 122.820 -0.299 0.000 3.159 108 A HA 0.701 5.021 4.320 0.001 0.000 0.330 108 A C 1.352 178.896 177.584 -0.067 0.000 1.032 108 A CA 0.284 52.208 52.037 -0.188 0.000 0.841 108 A CB 0.170 19.070 19.000 -0.168 0.000 1.093 108 A HN 0.570 nan 8.150 nan 0.000 0.478 109 A N 0.756 123.554 122.820 -0.037 0.000 1.883 109 A HA 0.102 4.423 4.320 0.001 0.000 0.217 109 A C 2.198 179.798 177.584 0.027 0.000 1.186 109 A CA 2.404 54.445 52.037 0.007 0.000 0.624 109 A CB -0.903 18.126 19.000 0.048 0.000 0.822 109 A HN 1.179 nan 8.150 nan 0.000 0.444 110 G N -0.847 107.990 108.800 0.061 0.000 2.433 110 G HA2 -0.181 3.780 3.960 0.001 0.000 0.216 110 G HA3 -0.181 3.780 3.960 0.001 0.000 0.216 110 G C 1.858 176.824 174.900 0.110 0.000 1.186 110 G CA 1.325 46.492 45.100 0.113 0.000 0.779 110 G HN 0.473 nan 8.290 nan 0.000 0.543 111 S N 0.727 116.509 115.700 0.137 0.000 2.374 111 S HA -0.149 4.322 4.470 0.001 0.000 0.227 111 S C 2.785 177.345 174.600 -0.067 0.000 1.037 111 S CA 1.546 59.752 58.200 0.010 0.000 1.024 111 S CB -0.311 62.931 63.200 0.070 0.000 0.861 111 S HN 0.405 nan 8.310 nan 0.000 0.456 112 S N 1.472 117.149 115.700 -0.037 0.000 2.353 112 S HA -0.100 4.371 4.470 0.001 0.000 0.222 112 S C 1.794 176.364 174.600 -0.050 0.000 1.035 112 S CA 1.177 59.346 58.200 -0.052 0.000 1.025 112 S CB -0.572 62.603 63.200 -0.041 0.000 0.902 112 S HN 0.342 nan 8.310 nan 0.000 0.440 113 L N 2.094 123.301 121.223 -0.026 0.000 2.012 113 L HA -0.027 4.314 4.340 0.001 0.000 0.210 113 L C 2.108 178.961 176.870 -0.029 0.000 1.073 113 L CA 1.516 56.351 54.840 -0.009 0.000 0.748 113 L CB -1.064 41.008 42.059 0.021 0.000 0.891 113 L HN 0.385 nan 8.230 nan 0.000 0.431 114 L N -0.288 120.883 121.223 -0.086 0.000 2.021 114 L HA -0.325 4.016 4.340 0.001 0.000 0.215 114 L C 2.378 179.166 176.870 -0.138 0.000 1.074 114 L CA 2.234 56.981 54.840 -0.155 0.000 0.760 114 L CB -0.580 41.252 42.059 -0.379 0.000 0.889 114 L HN 0.511 nan 8.230 nan 0.000 0.433 115 N N 0.084 118.701 118.700 -0.138 0.000 2.058 115 N HA -0.248 4.492 4.740 0.001 0.000 0.191 115 N C 1.817 177.270 175.510 -0.096 0.000 1.037 115 N CA 1.994 54.969 53.050 -0.125 0.000 0.848 115 N CB -0.118 38.298 38.487 -0.117 0.000 1.021 115 N HN 0.300 nan 8.380 nan 0.000 0.422 116 K N -0.103 120.253 120.400 -0.073 0.000 2.032 116 K HA -0.074 4.247 4.320 0.001 0.000 0.209 116 K C 2.079 178.645 176.600 -0.056 0.000 1.048 116 K CA 1.468 57.721 56.287 -0.058 0.000 0.927 116 K CB -0.211 32.266 32.500 -0.039 0.000 0.712 116 K HN 0.282 nan 8.250 nan 0.000 0.441 117 I N 0.530 121.074 120.570 -0.044 0.000 2.226 117 I HA -0.273 3.898 4.170 0.001 0.000 0.245 117 I C 2.155 178.215 176.117 -0.095 0.000 1.100 117 I CA 1.240 62.512 61.300 -0.046 0.000 1.374 117 I CB -0.476 37.532 38.000 0.013 0.000 1.057 117 I HN 0.192 nan 8.210 nan 0.000 0.413 118 T N 0.671 115.157 114.554 -0.114 0.000 2.708 118 T HA -0.129 4.221 4.350 0.001 0.000 0.266 118 T C 1.744 176.346 174.700 -0.163 0.000 1.037 118 T CA 1.399 63.404 62.100 -0.158 0.000 1.146 118 T CB -0.307 68.456 68.868 -0.174 0.000 0.865 118 T HN 0.276 nan 8.240 nan 0.000 0.435 119 N N 0.958 119.581 118.700 -0.128 0.000 2.149 119 N HA -0.070 4.671 4.740 0.001 0.000 0.188 119 N C 2.122 177.568 175.510 -0.105 0.000 1.019 119 N CA 1.104 54.087 53.050 -0.111 0.000 0.857 119 N CB -0.635 37.813 38.487 -0.066 0.000 0.997 119 N HN 0.287 nan 8.380 nan 0.000 0.426 120 S N 0.436 116.080 115.700 -0.093 0.000 2.368 120 S HA 0.044 4.515 4.470 0.001 0.000 0.225 120 S C 1.970 176.513 174.600 -0.096 0.000 1.030 120 S CA 0.597 58.749 58.200 -0.079 0.000 0.999 120 S CB -0.154 63.008 63.200 -0.065 0.000 0.844 120 S HN 0.212 nan 8.310 nan 0.000 0.459 121 L N 0.739 121.885 121.223 -0.129 0.000 2.027 121 L HA -0.032 4.309 4.340 0.001 0.000 0.206 121 L C 2.543 179.320 176.870 -0.155 0.000 1.074 121 L CA 1.004 55.754 54.840 -0.149 0.000 0.745 121 L CB -0.770 41.173 42.059 -0.194 0.000 0.898 121 L HN 0.211 nan 8.230 nan 0.000 0.433 122 V N 0.178 119.975 119.914 -0.194 0.000 2.392 122 V HA -0.304 3.816 4.120 0.001 0.000 0.249 122 V C 2.441 178.463 176.094 -0.121 0.000 1.059 122 V CA 1.735 63.905 62.300 -0.217 0.000 1.051 122 V CB -0.293 31.360 31.823 -0.283 0.000 0.658 122 V HN 0.301 nan 8.190 nan 0.000 0.455 123 L N 0.478 121.640 121.223 -0.101 0.000 1.994 123 L HA -0.175 4.166 4.340 0.001 0.000 0.208 123 L C 2.208 179.053 176.870 -0.042 0.000 1.071 123 L CA 2.586 57.388 54.840 -0.062 0.000 0.745 123 L CB -0.910 41.117 42.059 -0.054 0.000 0.892 123 L HN 0.425 nan 8.230 nan 0.000 0.431 124 D N -0.579 119.792 120.400 -0.049 0.000 2.133 124 D HA -0.258 4.383 4.640 0.001 0.000 0.192 124 D C 2.161 178.442 176.300 -0.032 0.000 1.001 124 D CA 1.766 55.746 54.000 -0.034 0.000 0.844 124 D CB -0.106 40.666 40.800 -0.046 0.000 0.944 124 D HN 0.348 nan 8.370 nan 0.000 0.447 125 I N 0.497 121.035 120.570 -0.053 0.000 2.179 125 I HA -0.223 3.948 4.170 0.001 0.000 0.242 125 I C 2.546 178.648 176.117 -0.025 0.000 1.088 125 I CA 0.837 62.105 61.300 -0.052 0.000 1.357 125 I CB -0.742 37.206 38.000 -0.085 0.000 1.051 125 I HN 0.210 nan 8.210 nan 0.000 0.409 126 I N 0.660 121.226 120.570 -0.006 0.000 2.264 126 I HA -0.341 3.830 4.170 0.001 0.000 0.248 126 I C 2.464 178.544 176.117 -0.060 0.000 1.111 126 I CA 1.439 62.746 61.300 0.011 0.000 1.382 126 I CB -0.168 37.871 38.000 0.065 0.000 1.060 126 I HN 0.238 nan 8.210 nan 0.000 0.418 127 K N 0.232 120.591 120.400 -0.069 0.000 1.984 127 K HA -0.191 4.129 4.320 0.001 0.000 0.209 127 K C 1.982 178.396 176.600 -0.310 0.000 1.046 127 K CA 1.175 57.367 56.287 -0.160 0.000 0.934 127 K CB -0.426 32.065 32.500 -0.016 0.000 0.717 127 K HN 0.075 nan 8.250 nan 0.000 0.438 128 L N 1.025 122.186 121.223 -0.103 0.000 2.263 128 L HA -0.189 4.152 4.340 0.001 0.000 0.216 128 L C 1.893 178.723 176.870 -0.067 0.000 1.111 128 L CA 1.750 56.574 54.840 -0.027 0.000 0.773 128 L CB -0.443 41.639 42.059 0.040 0.000 0.906 128 L HN 0.180 nan 8.230 nan 0.000 0.439 129 A N -2.136 120.613 122.820 -0.119 0.000 2.132 129 A HA 0.490 4.811 4.320 0.001 0.000 0.213 129 A C 1.868 179.288 177.584 -0.274 0.000 1.154 129 A CA 0.827 52.795 52.037 -0.115 0.000 0.753 129 A CB -0.195 18.777 19.000 -0.048 0.000 0.826 129 A HN 0.616 nan 8.150 nan 0.000 0.469 130 G N -2.224 106.329 108.800 -0.411 0.000 3.511 130 G HA2 -0.020 3.941 3.960 0.001 0.000 0.218 130 G HA3 -0.020 3.941 3.960 0.001 0.000 0.218 130 G C -0.026 174.687 174.900 -0.311 0.000 1.001 130 G CA 0.208 44.991 45.100 -0.528 0.000 0.877 130 G HN 0.514 nan 8.290 nan 0.000 0.450 131 V N 4.207 123.959 119.914 -0.269 0.000 2.174 131 V HA 0.318 4.439 4.120 0.001 0.000 0.259 131 V C 1.279 177.371 176.094 -0.004 0.000 1.261 131 V CA -0.449 61.822 62.300 -0.048 0.000 1.137 131 V CB -0.130 31.670 31.823 -0.038 0.000 1.290 131 V HN 0.391 nan 8.190 nan 0.000 0.486 132 H N 2.047 121.200 119.070 0.139 0.000 2.495 132 H HA -0.060 4.497 4.556 0.001 0.000 0.287 132 H C 1.949 177.365 175.328 0.146 0.000 1.033 132 H CA 1.668 57.789 56.048 0.122 0.000 1.307 132 H CB 0.188 30.013 29.762 0.105 0.000 1.401 132 H HN 0.702 nan 8.280 nan 0.000 0.555 133 T N -1.042 113.699 114.554 0.310 0.000 3.206 133 T HA 0.181 4.532 4.350 0.001 0.000 0.253 133 T C 0.734 175.687 174.700 0.422 0.000 1.042 133 T CA -0.221 62.062 62.100 0.305 0.000 0.931 133 T CB -0.518 68.494 68.868 0.241 0.000 1.029 133 T HN -0.061 nan 8.240 nan 0.000 0.564 134 V N 1.468 121.575 119.914 0.323 0.000 2.763 134 V HA 0.483 4.604 4.120 0.001 0.000 0.306 134 V C 1.296 177.459 176.094 0.115 0.000 1.059 134 V CA 0.656 63.051 62.300 0.159 0.000 1.138 134 V CB 0.527 32.401 31.823 0.086 0.000 0.940 134 V HN 0.585 nan 8.190 nan 0.000 0.489 135 A N 5.096 127.939 122.820 0.038 0.000 1.944 135 A HA 0.366 4.687 4.320 0.001 0.000 0.207 135 A C 0.870 178.453 177.584 -0.001 0.000 1.265 135 A CA 0.626 52.699 52.037 0.060 0.000 0.712 135 A CB -0.039 19.024 19.000 0.105 0.000 0.915 135 A HN 0.792 nan 8.150 nan 0.000 0.470 136 N N -2.539 116.122 118.700 -0.065 0.000 2.927 136 N HA 0.544 5.285 4.740 0.001 0.000 0.248 136 N C -1.416 174.017 175.510 -0.128 0.000 1.443 136 N CA 0.285 53.295 53.050 -0.066 0.000 0.870 136 N CB 1.974 40.441 38.487 -0.032 0.000 1.444 136 N HN 0.835 nan 8.380 nan 0.000 0.519 137 C N -0.194 119.061 119.300 -0.075 0.000 3.302 137 C HA 0.888 5.349 4.460 0.001 0.000 0.347 137 C C -1.866 173.140 174.990 0.027 0.000 1.218 137 C CA -1.319 57.629 59.018 -0.117 0.000 1.234 137 C CB -0.155 27.448 27.740 -0.229 0.000 1.551 137 C HN 0.607 nan 8.230 nan 0.000 0.501 138 F N 0.341 120.164 119.950 -0.211 0.000 2.588 138 F HA 0.828 5.356 4.527 0.001 0.000 0.310 138 F C -0.826 174.855 175.800 -0.198 0.000 1.082 138 F CA -1.480 56.404 58.000 -0.193 0.000 0.929 138 F CB 0.695 39.584 39.000 -0.186 0.000 1.254 138 F HN 0.580 nan 8.300 nan 0.000 0.455 139 V N 3.008 122.842 119.914 -0.134 0.000 2.614 139 V HA 0.475 4.596 4.120 0.001 0.000 0.291 139 V C -0.386 175.619 176.094 -0.147 0.000 1.049 139 V CA -0.507 61.665 62.300 -0.213 0.000 1.038 139 V CB 1.249 32.959 31.823 -0.188 0.000 0.980 139 V HN 0.785 nan 8.190 nan 0.000 0.481 140 V N 7.261 127.047 119.914 -0.212 0.000 2.577 140 V HA 0.480 4.601 4.120 0.001 0.000 0.303 140 V C -2.183 173.841 176.094 -0.117 0.000 1.042 140 V CA -1.896 60.319 62.300 -0.142 0.000 0.872 140 V CB 2.826 34.572 31.823 -0.128 0.000 0.998 140 V HN 0.827 nan 8.190 nan 0.000 0.423 141 P HA 0.227 nan 4.420 nan 0.000 0.254 141 P C -0.313 176.987 177.300 -0.001 0.000 1.631 141 P CA 0.553 63.617 63.100 -0.060 0.000 0.861 141 P CB -0.242 31.416 31.700 -0.070 0.000 1.663 142 M N -0.632 118.971 119.600 0.006 0.000 2.761 142 M HA 0.620 5.101 4.480 0.001 0.000 0.305 142 M C 0.452 176.754 176.300 0.003 0.000 1.235 142 M CA -1.232 54.087 55.300 0.031 0.000 0.850 142 M CB 2.076 34.719 32.600 0.072 0.000 1.744 142 M HN -0.151 nan 8.290 nan 0.000 0.480 143 A N 0.410 123.239 122.820 0.015 0.000 2.366 143 A HA 0.224 4.544 4.320 0.001 0.000 0.250 143 A C 1.019 178.604 177.584 0.002 0.000 1.099 143 A CA -0.014 52.032 52.037 0.015 0.000 0.794 143 A CB -0.104 18.914 19.000 0.031 0.000 1.056 143 A HN 0.918 nan 8.150 nan 0.000 0.499 144 T N 0.978 115.541 114.554 0.017 0.000 2.746 144 T HA -0.088 4.263 4.350 0.001 0.000 0.267 144 T C 2.048 176.753 174.700 0.008 0.000 1.039 144 T CA 2.041 64.148 62.100 0.011 0.000 1.142 144 T CB -0.634 68.266 68.868 0.053 0.000 0.866 144 T HN 0.920 nan 8.240 nan 0.000 0.444 145 G N 1.883 110.706 108.800 0.038 0.000 2.545 145 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 145 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 145 G C 1.516 176.409 174.900 -0.011 0.000 1.218 145 G CA 0.913 46.037 45.100 0.040 0.000 0.787 145 G HN 0.279 nan 8.290 nan 0.000 0.571 146 M N 1.102 120.699 119.600 -0.005 0.000 2.267 146 M HA -0.023 4.458 4.480 0.001 0.000 0.263 146 M C 2.688 178.953 176.300 -0.058 0.000 1.063 146 M CA 1.009 56.298 55.300 -0.018 0.000 1.090 146 M CB -0.852 31.753 32.600 0.008 0.000 1.392 146 M HN 0.218 nan 8.290 nan 0.000 0.422 147 S N 0.500 116.154 115.700 -0.076 0.000 2.387 147 S HA 0.017 4.488 4.470 0.001 0.000 0.226 147 S C 1.959 176.422 174.600 -0.229 0.000 1.026 147 S CA 0.675 58.801 58.200 -0.123 0.000 0.972 147 S CB -0.106 63.015 63.200 -0.132 0.000 0.814 147 S HN 0.417 nan 8.310 nan 0.000 0.477 148 L N 1.195 122.251 121.223 -0.278 0.000 1.989 148 L HA -0.163 4.178 4.340 0.001 0.000 0.211 148 L C 2.710 179.026 176.870 -0.923 0.000 1.071 148 L CA 1.332 55.819 54.840 -0.588 0.000 0.749 148 L CB -1.354 40.433 42.059 -0.453 0.000 0.890 148 L HN 0.287 nan 8.230 nan 0.000 0.431 149 T N 0.346 114.617 114.554 -0.472 0.000 2.653 149 T HA -0.268 4.083 4.350 0.001 0.000 0.268 149 T C 1.812 176.420 174.700 -0.153 0.000 1.035 149 T CA 1.825 63.802 62.100 -0.205 0.000 1.154 149 T CB -0.395 68.455 68.868 -0.030 0.000 0.862 149 T HN 0.136 nan 8.240 nan 0.000 0.441 150 L N 0.782 121.920 121.223 -0.142 0.000 2.079 150 L HA -0.078 4.263 4.340 0.001 0.000 0.210 150 L C 2.497 179.331 176.870 -0.061 0.000 1.081 150 L CA 1.456 56.265 54.840 -0.052 0.000 0.752 150 L CB -0.957 41.103 42.059 0.002 0.000 0.896 150 L HN 0.364 nan 8.230 nan 0.000 0.433 151 C N -0.827 118.350 119.300 -0.205 0.000 2.436 151 C HA -0.158 4.302 4.460 0.001 0.000 0.277 151 C C 2.497 177.520 174.990 0.055 0.000 1.241 151 C CA 0.538 59.476 59.018 -0.133 0.000 1.721 151 C CB -1.330 26.261 27.740 -0.248 0.000 2.043 151 C HN 0.552 nan 8.230 nan 0.000 0.472 152 F N 1.557 121.519 119.950 0.019 0.000 2.065 152 F HA -0.146 4.382 4.527 0.001 0.000 0.298 152 F C 2.290 178.165 175.800 0.125 0.000 1.112 152 F CA 1.030 59.032 58.000 0.004 0.000 1.212 152 F CB -1.732 37.263 39.000 -0.009 0.000 0.975 152 F HN 0.167 nan 8.300 nan 0.000 0.476 153 L N -0.642 120.771 121.223 0.317 0.000 2.081 153 L HA -0.276 4.064 4.340 0.001 0.000 0.212 153 L C 2.311 179.330 176.870 0.249 0.000 1.080 153 L CA 1.920 56.905 54.840 0.241 0.000 0.754 153 L CB -1.357 40.792 42.059 0.149 0.000 0.893 153 L HN 0.221 nan 8.230 nan 0.000 0.433 154 T N 0.065 114.756 114.554 0.228 0.000 2.777 154 T HA -0.090 4.261 4.350 0.001 0.000 0.266 154 T C 1.996 176.886 174.700 0.317 0.000 1.040 154 T CA 0.958 63.213 62.100 0.258 0.000 1.141 154 T CB -0.131 68.823 68.868 0.142 0.000 0.868 154 T HN 0.210 nan 8.240 nan 0.000 0.444 155 L N 0.807 122.203 121.223 0.289 0.000 2.141 155 L HA -0.057 4.283 4.340 0.001 0.000 0.209 155 L C 2.816 179.775 176.870 0.149 0.000 1.094 155 L CA 1.150 56.121 54.840 0.218 0.000 0.763 155 L CB -0.575 41.568 42.059 0.140 0.000 0.908 155 L HN 0.227 nan 8.230 nan 0.000 0.437 156 R N -0.169 120.427 120.500 0.159 0.000 2.113 156 R HA -0.240 4.101 4.340 0.001 0.000 0.244 156 R C 2.298 178.594 176.300 -0.006 0.000 1.142 156 R CA 1.957 58.126 56.100 0.115 0.000 0.953 156 R CB -0.393 29.935 30.300 0.046 0.000 0.860 156 R HN 0.446 nan 8.270 nan 0.000 0.438 157 H N -0.022 119.127 119.070 0.132 0.000 2.491 157 H HA -0.026 4.530 4.556 0.001 0.000 0.290 157 H C 1.655 177.033 175.328 0.084 0.000 1.050 157 H CA 1.282 57.386 56.048 0.093 0.000 1.309 157 H CB 0.153 29.963 29.762 0.080 0.000 1.392 157 H HN 0.365 nan 8.280 nan 0.000 0.554 158 K N 0.768 121.283 120.400 0.192 0.000 2.305 158 K HA 0.066 4.387 4.320 0.001 0.000 0.199 158 K C 0.551 177.199 176.600 0.080 0.000 1.047 158 K CA 0.415 56.777 56.287 0.126 0.000 0.976 158 K CB 0.505 33.073 32.500 0.115 0.000 0.765 158 K HN 0.116 nan 8.250 nan 0.000 0.474 159 R N 0.705 121.249 120.500 0.073 0.000 2.644 159 R HA 0.151 4.492 4.340 0.001 0.000 0.271 159 R C -2.423 173.912 176.300 0.058 0.000 1.687 159 R CA -1.201 54.929 56.100 0.050 0.000 1.655 159 R CB 1.093 31.406 30.300 0.022 0.000 1.285 159 R HN -0.066 nan 8.270 nan 0.000 0.643 160 P HA -0.054 nan 4.420 nan 0.000 0.237 160 P C 0.424 177.747 177.300 0.039 0.000 1.178 160 P CA 0.809 63.934 63.100 0.042 0.000 0.766 160 P CB 0.333 32.056 31.700 0.037 0.000 0.876 161 K N -0.760 119.666 120.400 0.043 0.000 2.352 161 K HA 0.250 4.571 4.320 0.001 0.000 0.194 161 K C 0.847 177.477 176.600 0.050 0.000 1.038 161 K CA -0.148 56.162 56.287 0.038 0.000 1.023 161 K CB 0.167 32.690 32.500 0.037 0.000 0.840 161 K HN 0.029 nan 8.250 nan 0.000 0.519 162 A N 1.935 124.797 122.820 0.069 0.000 2.488 162 A HA 0.032 4.353 4.320 0.001 0.000 0.249 162 A C 0.477 178.138 177.584 0.129 0.000 1.083 162 A CA 0.291 52.373 52.037 0.076 0.000 0.768 162 A CB 0.257 19.268 19.000 0.017 0.000 1.017 162 A HN 0.222 nan 8.150 nan 0.000 0.496 163 K N 1.093 121.500 120.400 0.012 0.000 2.474 163 K HA 0.142 4.463 4.320 0.001 0.000 0.204 163 K C -0.957 175.510 176.600 -0.221 0.000 1.220 163 K CA 0.373 56.570 56.287 -0.150 0.000 0.966 163 K CB 0.533 32.710 32.500 -0.538 0.000 1.049 163 K HN 0.716 nan 8.250 nan 0.000 0.554 164 Y N 1.021 121.362 120.300 0.067 0.000 2.409 164 Y HA 0.454 5.005 4.550 0.001 0.000 0.339 164 Y C 0.014 175.846 175.900 -0.113 0.000 1.033 164 Y CA -1.035 57.067 58.100 0.003 0.000 1.094 164 Y CB 1.333 39.797 38.460 0.006 0.000 1.210 164 Y HN -0.179 nan 8.280 nan 0.000 0.456 165 I N 4.333 124.915 120.570 0.020 0.000 2.378 165 I HA 0.356 4.527 4.170 0.001 0.000 0.291 165 I C -0.660 175.508 176.117 0.085 0.000 0.992 165 I CA -0.556 60.692 61.300 -0.088 0.000 1.154 165 I CB 1.318 39.108 38.000 -0.350 0.000 1.315 165 I HN 0.452 nan 8.210 nan 0.000 0.448 166 I N 5.536 126.177 120.570 0.119 0.000 2.371 166 I HA 0.164 4.335 4.170 0.001 0.000 0.290 166 I C -1.051 175.246 176.117 0.299 0.000 1.028 166 I CA -0.053 61.348 61.300 0.169 0.000 1.345 166 I CB 0.868 38.919 38.000 0.084 0.000 1.407 166 I HN 0.600 nan 8.210 nan 0.000 0.501 167 W N 10.390 131.744 121.300 0.090 0.000 2.664 167 W HA 0.445 5.106 4.660 0.001 0.000 0.314 167 W C -2.818 173.759 176.519 0.096 0.000 1.010 167 W CA -2.307 55.104 57.345 0.111 0.000 1.306 167 W CB 1.397 30.961 29.460 0.173 0.000 1.254 167 W HN 0.178 nan 8.180 nan 0.000 0.404 168 P HA -0.040 nan 4.420 nan 0.000 0.261 168 P C 0.019 176.826 177.300 -0.822 0.000 1.203 168 P CA 0.351 63.224 63.100 -0.379 0.000 0.767 168 P CB 0.355 31.900 31.700 -0.259 0.000 0.785 169 R N 4.669 124.781 120.500 -0.647 0.000 2.523 169 R HA 0.138 4.479 4.340 0.001 0.000 0.281 169 R C -0.376 175.578 176.300 -0.576 0.000 0.969 169 R CA 0.485 56.127 56.100 -0.763 0.000 1.093 169 R CB -0.249 29.965 30.300 -0.143 0.000 0.917 169 R HN 0.512 nan 8.270 nan 0.000 0.408 170 I N 3.723 123.971 120.570 -0.536 0.000 2.586 170 I HA 0.157 4.328 4.170 0.001 0.000 0.288 170 I C -1.353 174.987 176.117 0.373 0.000 1.147 170 I CA -0.861 60.421 61.300 -0.029 0.000 1.047 170 I CB 1.943 39.892 38.000 -0.084 0.000 1.244 170 I HN 0.647 nan 8.210 nan 0.000 0.429 171 D N 6.561 127.252 120.400 0.486 0.000 2.608 171 D HA 0.144 4.785 4.640 0.001 0.000 0.224 171 D C -0.387 175.946 176.300 0.054 0.000 1.123 171 D CA 0.501 54.571 54.000 0.117 0.000 1.030 171 D CB 0.272 40.814 40.800 -0.429 0.000 1.093 171 D HN 0.454 nan 8.370 nan 0.000 0.497 172 Q N 0.170 120.137 119.800 0.277 0.000 2.274 172 Q HA 0.253 4.594 4.340 0.001 0.000 0.268 172 Q C 0.234 176.415 176.000 0.302 0.000 1.015 172 Q CA -0.683 55.291 55.803 0.285 0.000 0.775 172 Q CB 1.470 30.427 28.738 0.365 0.000 1.256 172 Q HN -0.120 nan 8.270 nan 0.000 0.442 173 K N 1.521 122.066 120.400 0.242 0.000 2.148 173 K HA -0.107 4.214 4.320 0.001 0.000 0.204 173 K C 1.526 178.272 176.600 0.243 0.000 1.050 173 K CA 1.382 57.804 56.287 0.226 0.000 0.942 173 K CB 0.123 32.722 32.500 0.165 0.000 0.724 173 K HN 0.668 nan 8.250 nan 0.000 0.446 174 S N 0.983 116.810 115.700 0.211 0.000 2.345 174 S HA -0.155 4.316 4.470 0.001 0.000 0.220 174 S C 2.439 177.151 174.600 0.188 0.000 1.031 174 S CA 1.445 59.749 58.200 0.173 0.000 0.996 174 S CB -0.446 62.842 63.200 0.147 0.000 0.882 174 S HN 0.580 nan 8.310 nan 0.000 0.445 175 C N 0.431 119.884 119.300 0.254 0.000 2.440 175 C HA 0.104 4.565 4.460 0.001 0.000 0.278 175 C C 2.291 177.403 174.990 0.204 0.000 1.295 175 C CA 0.515 59.715 59.018 0.304 0.000 1.738 175 C CB -2.107 25.889 27.740 0.425 0.000 1.987 175 C HN 0.602 nan 8.230 nan 0.000 0.492 176 F N 2.512 122.447 119.950 -0.025 0.000 2.075 176 F HA -0.027 4.501 4.527 0.001 0.000 0.297 176 F C 2.540 178.208 175.800 -0.220 0.000 1.113 176 F CA 2.115 59.889 58.000 -0.377 0.000 1.218 176 F CB -0.515 38.347 39.000 -0.232 0.000 0.984 176 F HN 0.066 nan 8.300 nan 0.000 0.472 177 K N 0.225 120.630 120.400 0.008 0.000 2.211 177 K HA -0.171 4.150 4.320 0.001 0.000 0.204 177 K C 2.313 178.858 176.600 -0.092 0.000 1.047 177 K CA 1.374 57.622 56.287 -0.065 0.000 0.935 177 K CB -0.372 32.181 32.500 0.089 0.000 0.728 177 K HN 0.471 nan 8.250 nan 0.000 0.452 178 S N 0.884 116.574 115.700 -0.015 0.000 2.383 178 S HA -0.210 4.260 4.470 0.001 0.000 0.229 178 S C 1.982 176.660 174.600 0.129 0.000 1.030 178 S CA 1.282 59.519 58.200 0.062 0.000 1.002 178 S CB -0.281 62.975 63.200 0.093 0.000 0.829 178 S HN 0.218 nan 8.310 nan 0.000 0.467 179 M N 0.720 120.302 119.600 -0.030 0.000 2.132 179 M HA 0.119 4.600 4.480 0.001 0.000 0.263 179 M C 2.208 178.425 176.300 -0.138 0.000 1.065 179 M CA 1.438 56.638 55.300 -0.168 0.000 1.122 179 M CB -0.553 31.760 32.600 -0.478 0.000 1.365 179 M HN 0.300 nan 8.290 nan 0.000 0.411 180 I N -0.513 119.908 120.570 -0.249 0.000 2.315 180 I HA -0.218 3.952 4.170 0.001 0.000 0.248 180 I C 2.235 178.300 176.117 -0.088 0.000 1.117 180 I CA 1.134 62.322 61.300 -0.188 0.000 1.404 180 I CB -0.558 37.306 38.000 -0.226 0.000 1.071 180 I HN 0.269 nan 8.210 nan 0.000 0.419 181 T N 0.694 115.220 114.554 -0.046 0.000 2.867 181 T HA -0.086 4.265 4.350 0.001 0.000 0.268 181 T C 1.942 176.643 174.700 0.002 0.000 1.057 181 T CA 1.312 63.404 62.100 -0.014 0.000 1.136 181 T CB -0.177 68.695 68.868 0.007 0.000 0.874 181 T HN 0.466 nan 8.240 nan 0.000 0.466 182 A N 0.371 123.238 122.820 0.077 0.000 2.168 182 A HA 0.427 4.748 4.320 0.001 0.000 0.215 182 A C 1.901 179.428 177.584 -0.095 0.000 1.152 182 A CA 1.125 53.253 52.037 0.151 0.000 0.716 182 A CB -0.683 18.608 19.000 0.486 0.000 0.794 182 A HN 0.776 nan 8.150 nan 0.000 0.465 183 G N -2.702 105.974 108.800 -0.207 0.000 2.131 183 G HA2 -0.179 3.781 3.960 0.001 0.000 0.201 183 G HA3 -0.179 3.781 3.960 0.001 0.000 0.201 183 G C -0.144 174.317 174.900 -0.731 0.000 1.000 183 G CA 0.083 44.913 45.100 -0.450 0.000 0.680 183 G HN 0.344 nan 8.290 nan 0.000 0.514 184 F N -0.193 119.653 119.950 -0.173 0.000 2.594 184 F HA 0.702 5.229 4.527 0.001 0.000 0.335 184 F C 0.512 176.183 175.800 -0.216 0.000 1.058 184 F CA -1.168 56.700 58.000 -0.220 0.000 0.981 184 F CB 1.495 40.328 39.000 -0.278 0.000 1.289 184 F HN 0.032 nan 8.300 nan 0.000 0.490 185 E N 2.805 123.016 120.200 0.017 0.000 2.081 185 E HA 0.362 4.713 4.350 0.001 0.000 0.276 185 E C -2.647 173.987 176.600 0.057 0.000 0.950 185 E CA -2.372 54.049 56.400 0.036 0.000 0.776 185 E CB 1.117 30.861 29.700 0.073 0.000 1.094 185 E HN 0.106 nan 8.360 nan 0.000 0.402 186 P HA 0.005 nan 4.420 nan 0.000 0.271 186 P C -1.005 176.383 177.300 0.147 0.000 1.216 186 P CA -0.263 62.764 63.100 -0.121 0.000 0.776 186 P CB 0.882 32.273 31.700 -0.515 0.000 0.881 187 V N 4.729 124.775 119.914 0.220 0.000 2.304 187 V HA 0.118 4.238 4.120 0.001 0.000 0.278 187 V C 0.105 176.377 176.094 0.297 0.000 1.018 187 V CA -0.686 61.753 62.300 0.232 0.000 0.814 187 V CB 1.515 33.415 31.823 0.128 0.000 1.021 187 V HN 0.247 nan 8.190 nan 0.000 0.440 188 V N 6.447 126.567 119.914 0.342 0.000 2.439 188 V HA 0.262 4.383 4.120 0.001 0.000 0.271 188 V C 0.223 176.430 176.094 0.188 0.000 1.040 188 V CA -0.202 62.338 62.300 0.400 0.000 1.002 188 V CB 0.896 32.963 31.823 0.407 0.000 1.000 188 V HN 0.531 nan 8.190 nan 0.000 0.477 189 I N 5.054 125.692 120.570 0.114 0.000 2.297 189 I HA 0.331 4.502 4.170 0.001 0.000 0.291 189 I C 0.699 176.813 176.117 -0.005 0.000 1.033 189 I CA -0.791 60.530 61.300 0.035 0.000 1.253 189 I CB 0.635 38.639 38.000 0.007 0.000 1.396 189 I HN 0.581 nan 8.210 nan 0.000 0.476 190 E N 5.113 125.324 120.200 0.018 0.000 2.418 190 E HA 0.089 4.439 4.350 0.001 0.000 0.261 190 E C 0.018 176.619 176.600 0.000 0.000 1.070 190 E CA -0.021 56.392 56.400 0.021 0.000 0.931 190 E CB 0.972 30.696 29.700 0.040 0.000 0.954 190 E HN 0.414 nan 8.360 nan 0.000 0.439 191 N N 0.158 118.863 118.700 0.008 0.000 2.413 191 N HA 0.224 4.965 4.740 0.001 0.000 0.266 191 N C -0.473 175.048 175.510 0.018 0.000 1.238 191 N CA -0.391 52.657 53.050 -0.004 0.000 0.972 191 N CB 0.997 39.482 38.487 -0.004 0.000 1.210 191 N HN 0.078 nan 8.380 nan 0.000 0.547 192 V N 1.678 121.597 119.914 0.008 0.000 2.435 192 V HA 0.187 4.308 4.120 0.001 0.000 0.290 192 V C -0.041 176.072 176.094 0.032 0.000 1.030 192 V CA -0.812 61.498 62.300 0.015 0.000 0.881 192 V CB 1.583 33.404 31.823 -0.002 0.000 0.983 192 V HN 0.386 nan 8.190 nan 0.000 0.445 193 L N 5.515 126.764 121.223 0.044 0.000 2.342 193 L HA 0.372 4.712 4.340 0.001 0.000 0.285 193 L C 0.293 177.184 176.870 0.036 0.000 1.095 193 L CA 0.556 55.430 54.840 0.058 0.000 0.843 193 L CB 0.033 42.120 42.059 0.047 0.000 1.201 193 L HN 0.683 nan 8.230 nan 0.000 0.445 194 E N 4.811 125.035 120.200 0.040 0.000 2.376 194 E HA 0.504 4.855 4.350 0.001 0.000 0.236 194 E C 0.681 177.315 176.600 0.056 0.000 0.962 194 E CA 0.173 56.594 56.400 0.034 0.000 0.768 194 E CB 0.569 30.278 29.700 0.016 0.000 1.236 194 E HN 0.950 nan 8.360 nan 0.000 0.431 195 G N 3.520 112.351 108.800 0.052 0.000 2.652 195 G HA2 -0.340 3.621 3.960 0.001 0.000 0.278 195 G HA3 -0.340 3.621 3.960 0.001 0.000 0.278 195 G C 0.540 175.481 174.900 0.069 0.000 1.263 195 G CA 0.297 45.437 45.100 0.067 0.000 0.966 195 G HN 0.508 nan 8.290 nan 0.000 0.544 196 D N 1.881 122.343 120.400 0.103 0.000 2.338 196 D HA 0.213 4.854 4.640 0.001 0.000 0.208 196 D C 1.136 177.532 176.300 0.161 0.000 0.997 196 D CA 0.665 54.743 54.000 0.132 0.000 0.880 196 D CB 0.152 41.033 40.800 0.134 0.000 0.980 196 D HN 0.634 nan 8.370 nan 0.000 0.509 197 E N 0.501 120.763 120.200 0.102 0.000 2.366 197 E HA 0.283 4.634 4.350 0.001 0.000 0.266 197 E C -0.128 176.518 176.600 0.076 0.000 1.051 197 E CA -0.192 56.249 56.400 0.069 0.000 0.884 197 E CB 1.580 31.314 29.700 0.057 0.000 1.006 197 E HN 0.046 nan 8.360 nan 0.000 0.417 198 L N 3.744 124.994 121.223 0.044 0.000 2.272 198 L HA 0.427 4.768 4.340 0.001 0.000 0.289 198 L C 0.236 177.091 176.870 -0.025 0.000 1.032 198 L CA -0.276 54.586 54.840 0.037 0.000 0.810 198 L CB 0.657 42.746 42.059 0.050 0.000 1.205 198 L HN 0.379 nan 8.230 nan 0.000 0.422 199 R N 1.186 121.667 120.500 -0.032 0.000 2.888 199 R HA 0.491 4.832 4.340 0.001 0.000 0.264 199 R C -0.732 175.528 176.300 -0.068 0.000 1.045 199 R CA -1.051 55.006 56.100 -0.071 0.000 0.962 199 R CB 1.576 31.822 30.300 -0.089 0.000 1.210 199 R HN 0.413 nan 8.270 nan 0.000 0.479 200 T N 1.171 115.675 114.554 -0.084 0.000 2.905 200 T HA -0.082 4.269 4.350 0.001 0.000 0.299 200 T C 0.065 174.733 174.700 -0.053 0.000 1.024 200 T CA 0.380 62.435 62.100 -0.074 0.000 1.151 200 T CB 0.059 68.884 68.868 -0.072 0.000 0.987 200 T HN 0.369 nan 8.240 nan 0.000 0.535 201 D N 3.005 123.378 120.400 -0.044 0.000 2.494 201 D HA 0.179 4.819 4.640 0.001 0.000 0.217 201 D C 1.109 177.393 176.300 -0.027 0.000 1.153 201 D CA -0.335 53.647 54.000 -0.029 0.000 0.954 201 D CB -0.015 40.773 40.800 -0.019 0.000 1.034 201 D HN 0.469 nan 8.370 nan 0.000 0.518 202 L N 2.343 123.550 121.223 -0.027 0.000 2.131 202 L HA -0.150 4.190 4.340 0.001 0.000 0.210 202 L C 2.196 179.058 176.870 -0.013 0.000 1.092 202 L CA 1.032 55.858 54.840 -0.023 0.000 0.759 202 L CB -0.049 41.996 42.059 -0.024 0.000 0.903 202 L HN 0.187 nan 8.230 nan 0.000 0.435 203 K N -0.095 120.298 120.400 -0.011 0.000 2.103 203 K HA -0.039 4.282 4.320 0.001 0.000 0.204 203 K C 2.245 178.839 176.600 -0.010 0.000 1.052 203 K CA 1.108 57.392 56.287 -0.006 0.000 0.945 203 K CB -0.221 32.276 32.500 -0.005 0.000 0.722 203 K HN 0.246 nan 8.250 nan 0.000 0.443 204 A N 0.829 123.641 122.820 -0.013 0.000 1.930 204 A HA -0.104 4.217 4.320 0.001 0.000 0.217 204 A C 2.311 179.882 177.584 -0.022 0.000 1.175 204 A CA 1.248 53.276 52.037 -0.015 0.000 0.627 204 A CB -0.602 18.392 19.000 -0.010 0.000 0.815 204 A HN 0.051 nan 8.150 nan 0.000 0.443 205 V N -0.060 119.840 119.914 -0.022 0.000 2.237 205 V HA -0.292 3.828 4.120 0.001 0.000 0.245 205 V C 2.432 178.498 176.094 -0.047 0.000 1.046 205 V CA 2.407 64.690 62.300 -0.029 0.000 1.007 205 V CB -0.906 30.902 31.823 -0.024 0.000 0.638 205 V HN 0.652 nan 8.190 nan 0.000 0.445 206 E N 0.045 120.227 120.200 -0.030 0.000 2.070 206 E HA -0.287 4.063 4.350 0.001 0.000 0.197 206 E C 2.297 178.854 176.600 -0.072 0.000 1.004 206 E CA 1.544 57.924 56.400 -0.033 0.000 0.805 206 E CB -0.445 29.276 29.700 0.034 0.000 0.744 206 E HN 0.591 nan 8.360 nan 0.000 0.451 207 A N 1.350 124.142 122.820 -0.046 0.000 1.927 207 A HA -0.277 4.043 4.320 0.001 0.000 0.220 207 A C 2.006 179.540 177.584 -0.084 0.000 1.185 207 A CA 1.643 53.649 52.037 -0.051 0.000 0.639 207 A CB -0.337 18.643 19.000 -0.034 0.000 0.820 207 A HN -0.001 nan 8.150 nan 0.000 0.451 208 K N -0.544 119.802 120.400 -0.090 0.000 2.103 208 K HA 0.013 4.334 4.320 0.001 0.000 0.204 208 K C 2.018 178.521 176.600 -0.162 0.000 1.052 208 K CA 1.143 57.361 56.287 -0.115 0.000 0.945 208 K CB -0.769 31.677 32.500 -0.089 0.000 0.722 208 K HN 0.357 nan 8.250 nan 0.000 0.443 209 V N 1.799 121.594 119.914 -0.197 0.000 2.332 209 V HA -0.282 3.839 4.120 0.001 0.000 0.248 209 V C 2.350 178.240 176.094 -0.339 0.000 1.055 209 V CA 1.782 63.893 62.300 -0.315 0.000 1.038 209 V CB -0.424 31.091 31.823 -0.513 0.000 0.651 209 V HN 0.387 nan 8.190 nan 0.000 0.450 210 Q N -0.473 119.165 119.800 -0.269 0.000 2.062 210 Q HA -0.194 4.147 4.340 0.001 0.000 0.196 210 Q C 2.388 178.319 176.000 -0.115 0.000 0.967 210 Q CA 1.578 57.274 55.803 -0.178 0.000 0.832 210 Q CB -0.182 28.499 28.738 -0.094 0.000 0.899 210 Q HN 0.766 nan 8.270 nan 0.000 0.442 211 E N 0.824 120.958 120.200 -0.110 0.000 2.077 211 E HA -0.182 4.169 4.350 0.001 0.000 0.193 211 E C 1.698 178.234 176.600 -0.108 0.000 0.989 211 E CA 0.884 57.228 56.400 -0.093 0.000 0.800 211 E CB 0.082 29.725 29.700 -0.094 0.000 0.746 211 E HN 0.316 nan 8.360 nan 0.000 0.452 212 L N -0.302 120.832 121.223 -0.149 0.000 2.416 212 L HA 0.269 4.610 4.340 0.001 0.000 0.216 212 L C 0.865 177.688 176.870 -0.078 0.000 1.098 212 L CA 0.258 55.002 54.840 -0.161 0.000 0.840 212 L CB 0.206 42.085 42.059 -0.300 0.000 0.981 212 L HN 0.299 nan 8.230 nan 0.000 0.462 213 G N 0.633 109.374 108.800 -0.098 0.000 3.153 213 G HA2 -0.141 3.820 3.960 0.001 0.000 0.686 213 G HA3 -0.141 3.820 3.960 0.001 0.000 0.686 213 G C -2.136 172.730 174.900 -0.057 0.000 0.995 213 G CA -0.705 44.354 45.100 -0.068 0.000 0.783 213 G HN -0.029 nan 8.290 nan 0.000 0.551 214 P HA -0.125 nan 4.420 nan 0.000 0.218 214 P C 1.355 178.662 177.300 0.012 0.000 1.154 214 P CA 1.794 64.870 63.100 -0.041 0.000 0.872 214 P CB 0.100 31.819 31.700 0.032 0.000 0.790 215 D N -2.020 118.398 120.400 0.029 0.000 2.264 215 D HA -0.089 4.552 4.640 0.001 0.000 0.208 215 D C 1.478 177.809 176.300 0.051 0.000 0.966 215 D CA 0.758 54.781 54.000 0.039 0.000 0.864 215 D CB -0.879 39.944 40.800 0.040 0.000 0.933 215 D HN 0.191 nan 8.370 nan 0.000 0.499 216 C N 0.496 119.838 119.300 0.071 0.000 2.618 216 C HA 0.162 4.623 4.460 0.001 0.000 0.264 216 C C 0.664 175.750 174.990 0.160 0.000 1.334 216 C CA -0.577 58.521 59.018 0.135 0.000 1.731 216 C CB -0.344 27.527 27.740 0.217 0.000 1.852 216 C HN 0.146 nan 8.230 nan 0.000 0.566 217 I N 1.632 122.250 120.570 0.081 0.000 2.342 217 I HA 0.127 4.298 4.170 0.001 0.000 0.291 217 I C 0.934 177.030 176.117 -0.034 0.000 1.010 217 I CA -0.172 61.155 61.300 0.044 0.000 1.308 217 I CB 0.736 38.739 38.000 0.005 0.000 1.400 217 I HN 0.086 nan 8.210 nan 0.000 0.488 218 L N 7.585 128.723 121.223 -0.141 0.000 2.072 218 L HA 0.022 4.363 4.340 0.001 0.000 0.205 218 L C 0.679 177.450 176.870 -0.165 0.000 1.079 218 L CA 1.416 56.092 54.840 -0.274 0.000 0.752 218 L CB 0.252 41.858 42.059 -0.756 0.000 0.906 218 L HN 0.925 nan 8.230 nan 0.000 0.436 219 C N -3.277 115.948 119.300 -0.126 0.000 3.176 219 C HA 0.388 4.849 4.460 0.001 0.000 0.343 219 C C -0.590 174.435 174.990 0.058 0.000 1.332 219 C CA -1.752 57.266 59.018 -0.000 0.000 1.200 219 C CB -0.203 27.574 27.740 0.061 0.000 1.440 219 C HN 0.037 nan 8.230 nan 0.000 0.458 220 I N 2.228 122.887 120.570 0.148 0.000 2.472 220 I HA 0.369 4.540 4.170 0.001 0.000 0.290 220 I C -0.057 176.304 176.117 0.407 0.000 1.016 220 I CA 0.686 62.115 61.300 0.215 0.000 1.348 220 I CB 0.944 39.018 38.000 0.123 0.000 1.417 220 I HN 0.926 nan 8.210 nan 0.000 0.521 221 H N 4.866 124.113 119.070 0.295 0.000 2.887 221 H HA 0.444 5.001 4.556 0.001 0.000 0.300 221 H C -0.628 174.929 175.328 0.383 0.000 1.038 221 H CA -0.767 55.510 56.048 0.381 0.000 1.352 221 H CB 0.851 30.858 29.762 0.409 0.000 1.473 221 H HN 0.623 nan 8.280 nan 0.000 0.503 222 S N 3.018 118.872 115.700 0.257 0.000 2.664 222 S HA 0.796 5.267 4.470 0.001 0.000 0.304 222 S C -0.567 174.021 174.600 -0.020 0.000 1.099 222 S CA -0.771 57.480 58.200 0.085 0.000 1.003 222 S CB 2.124 65.462 63.200 0.230 0.000 1.092 222 S HN 0.498 nan 8.310 nan 0.000 0.525 223 T N 1.247 115.753 114.554 -0.081 0.000 2.886 223 T HA 0.589 4.940 4.350 0.001 0.000 0.292 223 T C 0.956 175.582 174.700 -0.123 0.000 1.012 223 T CA -0.427 61.614 62.100 -0.097 0.000 0.982 223 T CB 1.729 70.525 68.868 -0.121 0.000 1.018 223 T HN 0.864 nan 8.240 nan 0.000 0.451 224 T N -0.833 113.631 114.554 -0.150 0.000 3.535 224 T HA 0.169 4.520 4.350 0.001 0.000 0.223 224 T C 1.160 175.683 174.700 -0.294 0.000 0.933 224 T CA 0.034 62.019 62.100 -0.192 0.000 1.445 224 T CB -0.777 67.979 68.868 -0.186 0.000 1.286 224 T HN 0.632 nan 8.240 nan 0.000 0.436 225 S N 2.397 117.830 115.700 -0.445 0.000 2.546 225 S HA 0.438 4.908 4.470 0.001 0.000 0.290 225 S C 0.451 174.644 174.600 -0.678 0.000 1.290 225 S CA -0.703 57.018 58.200 -0.799 0.000 1.069 225 S CB -1.044 61.228 63.200 -1.546 0.000 0.846 225 S HN 1.247 nan 8.310 nan 0.000 0.495 226 C N 0.750 119.759 119.300 -0.485 0.000 3.259 226 C HA 0.704 5.165 4.460 0.001 0.000 0.344 226 C C -1.095 173.768 174.990 -0.211 0.000 1.401 226 C CA -1.595 57.240 59.018 -0.304 0.000 1.219 226 C CB -0.407 27.178 27.740 -0.258 0.000 1.521 226 C HN 0.713 nan 8.230 nan 0.000 0.455 227 F N 2.150 122.129 119.950 0.049 0.000 2.456 227 F HA 0.550 5.078 4.527 0.001 0.000 0.358 227 F C 1.291 177.125 175.800 0.057 0.000 1.095 227 F CA 0.681 58.749 58.000 0.113 0.000 1.216 227 F CB 0.486 39.617 39.000 0.217 0.000 1.125 227 F HN 0.987 nan 8.300 nan 0.000 0.549 228 A N 5.137 128.086 122.820 0.215 0.000 2.466 228 A HA 0.253 4.574 4.320 0.001 0.000 0.238 228 A C -1.675 175.919 177.584 0.018 0.000 1.074 228 A CA -1.005 51.079 52.037 0.078 0.000 0.774 228 A CB -0.194 18.843 19.000 0.062 0.000 1.015 228 A HN 0.605 nan 8.150 nan 0.000 0.498 229 P HA 0.036 nan 4.420 nan 0.000 0.249 229 P C 0.430 177.680 177.300 -0.084 0.000 1.229 229 P CA 0.111 63.092 63.100 -0.198 0.000 0.788 229 P CB 0.041 31.525 31.700 -0.360 0.000 1.072 230 R N 1.272 121.738 120.500 -0.056 0.000 2.643 230 R HA 0.273 4.614 4.340 0.001 0.000 0.270 230 R C -0.255 175.984 176.300 -0.102 0.000 1.061 230 R CA 0.083 56.116 56.100 -0.112 0.000 1.107 230 R CB 0.415 30.527 30.300 -0.313 0.000 0.999 230 R HN -0.032 nan 8.270 nan 0.000 0.460 231 V N 1.049 120.900 119.914 -0.104 0.000 3.102 231 V HA 0.596 4.717 4.120 0.001 0.000 0.312 231 V C -2.651 173.367 176.094 -0.126 0.000 1.135 231 V CA -2.777 59.468 62.300 -0.091 0.000 1.022 231 V CB 1.821 33.625 31.823 -0.033 0.000 1.056 231 V HN 0.695 nan 8.190 nan 0.000 0.436 232 P HA 0.081 nan 4.420 nan 0.000 0.261 232 P C -0.488 176.741 177.300 -0.118 0.000 1.173 232 P CA 0.479 63.498 63.100 -0.135 0.000 0.760 232 P CB 0.074 31.701 31.700 -0.123 0.000 0.783 233 D N 2.773 123.108 120.400 -0.110 0.000 2.419 233 D HA -0.053 4.588 4.640 0.001 0.000 0.236 233 D C 0.723 176.986 176.300 -0.061 0.000 1.165 233 D CA 0.461 54.410 54.000 -0.085 0.000 0.882 233 D CB 0.508 41.272 40.800 -0.059 0.000 1.201 233 D HN 0.231 nan 8.370 nan 0.000 0.443 234 R N 2.606 123.068 120.500 -0.062 0.000 3.152 234 R HA 0.036 4.377 4.340 0.001 0.000 0.209 234 R C 1.407 177.701 176.300 -0.010 0.000 1.649 234 R CA -0.218 55.851 56.100 -0.051 0.000 1.185 234 R CB -0.239 30.023 30.300 -0.063 0.000 1.258 234 R HN 0.375 nan 8.270 nan 0.000 0.656 235 L N 0.877 122.112 121.223 0.021 0.000 2.043 235 L HA -0.274 4.067 4.340 0.001 0.000 0.212 235 L C 1.985 178.899 176.870 0.072 0.000 1.075 235 L CA 1.756 56.656 54.840 0.101 0.000 0.752 235 L CB -0.299 41.818 42.059 0.098 0.000 0.891 235 L HN 0.557 nan 8.230 nan 0.000 0.432 236 E N 0.051 120.264 120.200 0.023 0.000 2.023 236 E HA -0.263 4.088 4.350 0.001 0.000 0.196 236 E C 2.063 178.656 176.600 -0.012 0.000 1.003 236 E CA 1.598 58.001 56.400 0.004 0.000 0.809 236 E CB -0.030 29.664 29.700 -0.010 0.000 0.755 236 E HN 0.409 nan 8.360 nan 0.000 0.449 237 E N 0.716 120.903 120.200 -0.022 0.000 2.049 237 E HA -0.202 4.149 4.350 0.001 0.000 0.198 237 E C 2.094 178.665 176.600 -0.048 0.000 1.007 237 E CA 1.091 57.472 56.400 -0.031 0.000 0.809 237 E CB -0.197 29.483 29.700 -0.033 0.000 0.749 237 E HN 0.216 nan 8.360 nan 0.000 0.450 238 L N -0.104 121.077 121.223 -0.070 0.000 2.093 238 L HA -0.121 4.220 4.340 0.001 0.000 0.208 238 L C 2.369 179.087 176.870 -0.253 0.000 1.085 238 L CA 0.937 55.677 54.840 -0.166 0.000 0.755 238 L CB -0.523 41.407 42.059 -0.215 0.000 0.904 238 L HN 0.152 nan 8.230 nan 0.000 0.435 239 A N -0.410 122.327 122.820 -0.138 0.000 2.070 239 A HA -0.108 4.212 4.320 0.001 0.000 0.220 239 A C 2.251 179.810 177.584 -0.042 0.000 1.159 239 A CA 1.628 53.638 52.037 -0.045 0.000 0.656 239 A CB -0.509 18.536 19.000 0.075 0.000 0.800 239 A HN 0.247 nan 8.150 nan 0.000 0.453 240 V N -0.345 119.541 119.914 -0.047 0.000 2.500 240 V HA -0.104 4.017 4.120 0.001 0.000 0.243 240 V C 2.288 178.364 176.094 -0.031 0.000 1.039 240 V CA 1.206 63.484 62.300 -0.037 0.000 1.053 240 V CB -0.577 31.226 31.823 -0.034 0.000 0.695 240 V HN 0.542 nan 8.190 nan 0.000 0.463 241 I N -0.021 120.537 120.570 -0.019 0.000 2.248 241 I HA -0.342 3.829 4.170 0.001 0.000 0.248 241 I C 2.486 178.658 176.117 0.093 0.000 1.107 241 I CA 1.624 62.956 61.300 0.053 0.000 1.373 241 I CB -0.465 37.561 38.000 0.043 0.000 1.055 241 I HN 0.380 nan 8.210 nan 0.000 0.418 242 C N 0.337 119.636 119.300 -0.001 0.000 2.486 242 C HA 0.020 4.481 4.460 0.001 0.000 0.279 242 C C 3.168 178.179 174.990 0.035 0.000 1.302 242 C CA 0.713 59.742 59.018 0.019 0.000 1.720 242 C CB -1.026 26.688 27.740 -0.044 0.000 2.030 242 C HN 0.592 nan 8.230 nan 0.000 0.490 243 A N 1.361 124.183 122.820 0.004 0.000 1.930 243 A HA -0.152 4.169 4.320 0.001 0.000 0.217 243 A C 1.865 179.429 177.584 -0.034 0.000 1.175 243 A CA 1.768 53.800 52.037 -0.008 0.000 0.627 243 A CB -0.504 18.486 19.000 -0.017 0.000 0.815 243 A HN 0.635 nan 8.150 nan 0.000 0.443 244 N N -0.994 117.664 118.700 -0.070 0.000 2.106 244 N HA -0.109 4.631 4.740 0.001 0.000 0.188 244 N C 0.942 176.316 175.510 -0.226 0.000 1.029 244 N CA 1.434 54.371 53.050 -0.189 0.000 0.848 244 N CB -0.509 37.795 38.487 -0.306 0.000 1.007 244 N HN 0.605 nan 8.380 nan 0.000 0.423 245 Y N 0.778 121.065 120.300 -0.021 0.000 2.461 245 Y HA 0.088 4.639 4.550 0.001 0.000 0.277 245 Y C 0.083 175.976 175.900 -0.012 0.000 1.182 245 Y CA -0.415 57.676 58.100 -0.015 0.000 1.276 245 Y CB -0.164 38.286 38.460 -0.017 0.000 1.087 245 Y HN 0.001 nan 8.280 nan 0.000 0.519 246 D N 1.117 121.573 120.400 0.092 0.000 2.737 246 D HA -0.230 4.411 4.640 0.001 0.000 0.238 246 D C -0.814 175.522 176.300 0.060 0.000 1.157 246 D CA 0.579 54.613 54.000 0.056 0.000 0.694 246 D CB -1.240 39.584 40.800 0.040 0.000 1.021 246 D HN 0.376 nan 8.370 nan 0.000 0.420 247 I N 0.600 121.209 120.570 0.066 0.000 2.466 247 I HA 0.367 4.538 4.170 0.001 0.000 0.289 247 I C -2.019 174.126 176.117 0.047 0.000 1.026 247 I CA -2.236 59.093 61.300 0.048 0.000 1.078 247 I CB 2.192 40.222 38.000 0.051 0.000 1.249 247 I HN -0.125 nan 8.210 nan 0.000 0.429 248 P HA 0.027 nan 4.420 nan 0.000 0.269 248 P C -1.076 176.326 177.300 0.169 0.000 1.215 248 P CA 0.166 63.295 63.100 0.048 0.000 0.780 248 P CB 0.353 32.048 31.700 -0.009 0.000 0.898 249 H N 2.213 121.332 119.070 0.081 0.000 2.658 249 H HA 0.403 4.960 4.556 0.001 0.000 0.337 249 H C -1.118 174.332 175.328 0.203 0.000 1.009 249 H CA -0.795 55.336 56.048 0.139 0.000 1.231 249 H CB 0.663 30.500 29.762 0.125 0.000 1.508 249 H HN 0.179 nan 8.280 nan 0.000 0.517 250 I N 6.470 127.203 120.570 0.271 0.000 2.389 250 I HA 0.164 4.335 4.170 0.001 0.000 0.288 250 I C -0.353 175.885 176.117 0.201 0.000 0.999 250 I CA -0.700 60.734 61.300 0.224 0.000 1.129 250 I CB 1.632 39.840 38.000 0.346 0.000 1.288 250 I HN 0.345 nan 8.210 nan 0.000 0.444 251 V N 6.336 126.309 119.914 0.099 0.000 2.384 251 V HA 0.298 4.419 4.120 0.001 0.000 0.287 251 V C 0.351 176.550 176.094 0.176 0.000 1.020 251 V CA -0.878 61.477 62.300 0.092 0.000 0.850 251 V CB 1.717 33.536 31.823 -0.006 0.000 0.987 251 V HN 0.680 nan 8.190 nan 0.000 0.436 252 N N 4.130 122.948 118.700 0.196 0.000 2.415 252 N HA 0.058 4.799 4.740 0.001 0.000 0.250 252 N C 0.072 175.613 175.510 0.051 0.000 1.127 252 N CA 0.178 53.330 53.050 0.171 0.000 0.945 252 N CB 0.240 38.865 38.487 0.230 0.000 1.196 252 N HN 0.650 nan 8.380 nan 0.000 0.499 253 N N 2.859 121.591 118.700 0.053 0.000 2.538 253 N HA 0.264 5.005 4.740 0.001 0.000 0.291 253 N C 1.015 176.507 175.510 -0.029 0.000 1.323 253 N CA -0.090 52.948 53.050 -0.021 0.000 0.934 253 N CB 0.164 38.670 38.487 0.031 0.000 1.255 253 N HN 0.519 nan 8.380 nan 0.000 0.509 254 A N 0.494 123.306 122.820 -0.015 0.000 1.882 254 A HA -0.244 4.077 4.320 0.001 0.000 0.220 254 A C 0.857 178.518 177.584 0.129 0.000 1.253 254 A CA 2.124 54.207 52.037 0.077 0.000 0.664 254 A CB -0.946 18.149 19.000 0.158 0.000 0.838 254 A HN 0.613 nan 8.150 nan 0.000 0.460 255 Y N -2.409 117.861 120.300 -0.051 0.000 2.669 255 Y HA 0.641 5.192 4.550 0.002 0.000 0.302 255 Y C 1.062 176.904 175.900 -0.096 0.000 1.000 255 Y CA -0.610 57.447 58.100 -0.072 0.000 1.222 255 Y CB -0.563 37.841 38.460 -0.094 0.000 1.209 255 Y HN 0.065 nan 8.280 nan 0.000 0.571 256 G N -0.190 108.516 108.800 -0.156 0.000 3.126 256 G HA2 0.054 4.015 3.960 0.001 0.000 0.224 256 G HA3 0.054 4.015 3.960 0.001 0.000 0.224 256 G C 0.967 175.784 174.900 -0.138 0.000 1.142 256 G CA 0.401 45.383 45.100 -0.197 0.000 0.759 256 G HN 0.354 nan 8.290 nan 0.000 0.550 257 V N 1.470 121.334 119.914 -0.083 0.000 2.515 257 V HA -0.188 3.933 4.120 0.001 0.000 0.250 257 V C 2.711 178.750 176.094 -0.090 0.000 1.058 257 V CA 2.046 64.299 62.300 -0.078 0.000 1.064 257 V CB -0.336 31.455 31.823 -0.055 0.000 0.675 257 V HN 0.708 nan 8.190 nan 0.000 0.461 258 Q N 0.192 119.931 119.800 -0.102 0.000 2.466 258 Q HA 0.053 4.394 4.340 0.001 0.000 0.210 258 Q C 0.742 176.659 176.000 -0.139 0.000 0.961 258 Q CA 0.583 56.309 55.803 -0.129 0.000 0.953 258 Q CB 0.129 28.794 28.738 -0.121 0.000 1.011 258 Q HN 0.464 nan 8.270 nan 0.000 0.516 259 S N 0.489 116.101 115.700 -0.147 0.000 2.774 259 S HA 0.236 4.707 4.470 0.001 0.000 0.297 259 S C 0.628 175.116 174.600 -0.187 0.000 1.143 259 S CA -0.258 57.843 58.200 -0.166 0.000 1.090 259 S CB 1.386 64.479 63.200 -0.179 0.000 1.019 259 S HN 0.399 nan 8.310 nan 0.000 0.482 260 S N 5.101 120.693 115.700 -0.180 0.000 2.399 260 S HA -0.119 4.352 4.470 0.001 0.000 0.231 260 S C 1.608 176.099 174.600 -0.182 0.000 1.022 260 S CA 0.739 58.786 58.200 -0.254 0.000 0.983 260 S CB -0.393 62.727 63.200 -0.134 0.000 0.803 260 S HN 0.779 nan 8.310 nan 0.000 0.480 261 K N 0.473 120.819 120.400 -0.090 0.000 2.026 261 K HA -0.009 4.312 4.320 0.001 0.000 0.208 261 K C 2.463 179.017 176.600 -0.077 0.000 1.048 261 K CA 1.466 57.729 56.287 -0.040 0.000 0.929 261 K CB -0.661 31.799 32.500 -0.067 0.000 0.713 261 K HN 0.430 nan 8.250 nan 0.000 0.439 262 C N 0.959 120.176 119.300 -0.139 0.000 2.432 262 C HA -0.086 4.375 4.460 0.001 0.000 0.277 262 C C 2.760 177.645 174.990 -0.175 0.000 1.249 262 C CA 0.572 59.494 59.018 -0.160 0.000 1.725 262 C CB -0.539 27.081 27.740 -0.200 0.000 2.028 262 C HN 0.459 nan 8.230 nan 0.000 0.477 263 M N 0.024 119.489 119.600 -0.225 0.000 2.099 263 M HA -0.103 4.378 4.480 0.001 0.000 0.262 263 M C 1.845 178.033 176.300 -0.188 0.000 1.067 263 M CA 1.795 56.930 55.300 -0.275 0.000 1.124 263 M CB -1.811 30.584 32.600 -0.342 0.000 1.353 263 M HN 0.556 nan 8.290 nan 0.000 0.410 264 H N -0.424 118.605 119.070 -0.068 0.000 2.456 264 H HA -0.120 4.437 4.556 0.001 0.000 0.296 264 H C 1.904 177.208 175.328 -0.039 0.000 1.079 264 H CA 0.843 56.876 56.048 -0.027 0.000 1.322 264 H CB 0.068 29.827 29.762 -0.004 0.000 1.388 264 H HN 0.144 nan 8.280 nan 0.000 0.538 265 L N 0.544 121.795 121.223 0.047 0.000 2.156 265 L HA -0.064 4.277 4.340 0.001 0.000 0.208 265 L C 1.794 178.651 176.870 -0.021 0.000 1.095 265 L CA 1.295 56.137 54.840 0.004 0.000 0.770 265 L CB -0.274 41.770 42.059 -0.025 0.000 0.914 265 L HN 0.288 nan 8.230 nan 0.000 0.439 266 I N -1.054 119.475 120.570 -0.068 0.000 2.406 266 I HA -0.230 3.941 4.170 0.001 0.000 0.249 266 I C 2.476 178.588 176.117 -0.007 0.000 1.122 266 I CA 1.012 62.262 61.300 -0.085 0.000 1.431 266 I CB -0.162 37.661 38.000 -0.295 0.000 1.087 266 I HN 0.427 nan 8.210 nan 0.000 0.424 267 Q N 0.451 120.261 119.800 0.017 0.000 2.124 267 Q HA -0.243 4.098 4.340 0.001 0.000 0.202 267 Q C 2.255 178.247 176.000 -0.015 0.000 0.977 267 Q CA 1.344 57.183 55.803 0.061 0.000 0.850 267 Q CB 0.159 28.989 28.738 0.154 0.000 0.901 267 Q HN 0.414 nan 8.270 nan 0.000 0.429 268 Q N -0.592 119.209 119.800 0.003 0.000 2.046 268 Q HA -0.092 4.249 4.340 0.001 0.000 0.200 268 Q C 2.037 178.011 176.000 -0.044 0.000 0.975 268 Q CA 1.543 57.336 55.803 -0.018 0.000 0.836 268 Q CB -0.671 28.066 28.738 -0.001 0.000 0.896 268 Q HN 0.541 nan 8.270 nan 0.000 0.428 269 G N 0.650 109.432 108.800 -0.029 0.000 2.440 269 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 269 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 269 G C 1.467 176.320 174.900 -0.077 0.000 1.154 269 G CA 1.239 46.334 45.100 -0.008 0.000 0.767 269 G HN 0.463 nan 8.290 nan 0.000 0.552 270 A N -0.039 122.644 122.820 -0.229 0.000 2.119 270 A HA 0.150 4.471 4.320 0.001 0.000 0.217 270 A C 2.255 179.656 177.584 -0.305 0.000 1.153 270 A CA 1.482 53.229 52.037 -0.483 0.000 0.692 270 A CB -0.289 17.852 19.000 -1.431 0.000 0.799 270 A HN 0.380 nan 8.150 nan 0.000 0.458 271 R N -0.176 120.214 120.500 -0.183 0.000 2.080 271 R HA -0.040 4.300 4.340 0.001 0.000 0.222 271 R C 1.851 178.106 176.300 -0.076 0.000 1.107 271 R CA 1.781 57.815 56.100 -0.110 0.000 0.980 271 R CB -0.108 30.151 30.300 -0.069 0.000 0.879 271 R HN 0.507 nan 8.270 nan 0.000 0.439 272 V N -2.696 117.181 119.914 -0.062 0.000 3.565 272 V HA 0.445 4.566 4.120 0.001 0.000 0.260 272 V C 0.602 176.673 176.094 -0.037 0.000 1.231 272 V CA 0.751 63.025 62.300 -0.043 0.000 1.100 272 V CB 0.695 32.498 31.823 -0.033 0.000 0.807 272 V HN 0.326 nan 8.190 nan 0.000 0.454 273 G N 1.140 109.918 108.800 -0.038 0.000 3.107 273 G HA2 0.622 4.583 3.960 0.001 0.000 0.233 273 G HA3 0.622 4.583 3.960 0.001 0.000 0.233 273 G C -0.855 174.040 174.900 -0.009 0.000 1.168 273 G CA -0.695 44.395 45.100 -0.018 0.000 0.801 273 G HN 0.677 nan 8.290 nan 0.000 0.605 274 R N -0.927 119.598 120.500 0.041 0.000 2.670 274 R HA 0.791 5.132 4.340 0.001 0.000 0.289 274 R C -1.643 174.785 176.300 0.212 0.000 0.965 274 R CA -0.736 55.413 56.100 0.080 0.000 0.899 274 R CB 1.896 32.237 30.300 0.068 0.000 1.173 274 R HN 0.361 nan 8.270 nan 0.000 0.456 275 I N 2.925 123.629 120.570 0.223 0.000 2.534 275 I HA 0.147 4.318 4.170 0.001 0.000 0.286 275 I C -0.646 175.697 176.117 0.377 0.000 1.094 275 I CA -0.633 60.859 61.300 0.320 0.000 1.055 275 I CB 2.414 40.640 38.000 0.376 0.000 1.225 275 I HN 0.786 nan 8.210 nan 0.000 0.435 276 D N 4.329 124.887 120.400 0.264 0.000 2.213 276 D HA 0.262 4.903 4.640 0.001 0.000 0.205 276 D C 0.440 176.971 176.300 0.386 0.000 0.961 276 D CA 0.718 54.849 54.000 0.219 0.000 0.853 276 D CB 0.483 41.270 40.800 -0.022 0.000 0.967 276 D HN 0.562 nan 8.370 nan 0.000 0.496 277 A N -0.140 122.850 122.820 0.284 0.000 2.599 277 A HA 0.535 4.856 4.320 0.001 0.000 0.294 277 A C -1.852 175.790 177.584 0.095 0.000 1.055 277 A CA -0.997 51.100 52.037 0.100 0.000 0.683 277 A CB 0.546 19.600 19.000 0.089 0.000 1.278 277 A HN 0.136 nan 8.150 nan 0.000 0.412 278 F N -0.049 119.864 119.950 -0.062 0.000 2.556 278 F HA 0.809 5.337 4.527 0.001 0.000 0.314 278 F C -0.900 174.840 175.800 -0.101 0.000 1.106 278 F CA -1.226 56.734 58.000 -0.066 0.000 0.911 278 F CB 1.476 40.440 39.000 -0.060 0.000 1.190 278 F HN 0.328 nan 8.300 nan 0.000 0.448 279 V N 3.142 123.093 119.914 0.063 0.000 2.483 279 V HA 0.580 4.700 4.120 0.001 0.000 0.295 279 V C -0.638 175.487 176.094 0.051 0.000 1.035 279 V CA -0.444 61.831 62.300 -0.042 0.000 0.896 279 V CB 1.474 33.257 31.823 -0.067 0.000 0.986 279 V HN 0.867 nan 8.190 nan 0.000 0.447 280 Q N 1.627 121.437 119.800 0.016 0.000 2.423 280 Q HA 0.584 4.925 4.340 0.001 0.000 0.278 280 Q C -0.530 175.501 176.000 0.053 0.000 1.097 280 Q CA -0.354 55.491 55.803 0.070 0.000 0.809 280 Q CB 2.108 30.924 28.738 0.129 0.000 1.391 280 Q HN 0.760 nan 8.270 nan 0.000 0.428 281 S N 1.245 117.003 115.700 0.096 0.000 2.525 281 S HA 0.334 4.805 4.470 0.001 0.000 0.278 281 S C 0.656 175.353 174.600 0.162 0.000 1.234 281 S CA -0.459 57.799 58.200 0.097 0.000 1.058 281 S CB 0.358 63.623 63.200 0.107 0.000 0.983 281 S HN 0.723 nan 8.310 nan 0.000 0.495 282 L N 3.170 124.466 121.223 0.121 0.000 2.027 282 L HA -0.050 4.291 4.340 0.001 0.000 0.206 282 L C 2.496 179.516 176.870 0.251 0.000 1.074 282 L CA 1.645 56.596 54.840 0.184 0.000 0.745 282 L CB -0.533 41.528 42.059 0.003 0.000 0.898 282 L HN 0.834 nan 8.230 nan 0.000 0.433 283 D N 0.127 120.608 120.400 0.135 0.000 2.264 283 D HA -0.217 4.423 4.640 0.001 0.000 0.208 283 D C 1.588 177.944 176.300 0.094 0.000 0.966 283 D CA 1.069 55.134 54.000 0.107 0.000 0.864 283 D CB -0.012 40.826 40.800 0.064 0.000 0.933 283 D HN 0.316 nan 8.370 nan 0.000 0.499 284 K N -0.434 120.021 120.400 0.092 0.000 2.379 284 K HA 0.133 4.453 4.320 0.001 0.000 0.194 284 K C 1.218 177.834 176.600 0.027 0.000 1.031 284 K CA 0.071 56.384 56.287 0.043 0.000 1.037 284 K CB 0.424 32.956 32.500 0.053 0.000 0.824 284 K HN 0.090 nan 8.250 nan 0.000 0.516 285 N N -0.708 118.011 118.700 0.032 0.000 2.193 285 N HA 0.119 4.860 4.740 0.001 0.000 0.210 285 N C 0.017 175.189 175.510 -0.563 0.000 1.215 285 N CA 0.428 53.330 53.050 -0.247 0.000 0.901 285 N CB 0.755 39.046 38.487 -0.327 0.000 1.060 285 N HN 0.061 nan 8.380 nan 0.000 0.508 286 F N 0.070 120.082 119.950 0.104 0.000 2.880 286 F HA 0.410 4.937 4.527 0.001 0.000 0.328 286 F C 0.188 176.032 175.800 0.074 0.000 1.146 286 F CA -0.326 57.737 58.000 0.105 0.000 1.135 286 F CB 0.135 39.134 39.000 -0.002 0.000 1.151 286 F HN -0.267 nan 8.300 nan 0.000 0.523 287 M N 1.498 121.200 119.600 0.169 0.000 2.350 287 M HA -0.163 4.318 4.480 0.001 0.000 0.190 287 M C -0.855 175.509 176.300 0.107 0.000 0.710 287 M CA 0.378 55.743 55.300 0.108 0.000 0.495 287 M CB -1.205 31.446 32.600 0.085 0.000 1.136 287 M HN 0.066 nan 8.290 nan 0.000 0.901 288 V N -3.274 116.704 119.914 0.107 0.000 3.160 288 V HA 0.902 5.023 4.120 0.001 0.000 0.310 288 V C -2.524 173.607 176.094 0.061 0.000 1.181 288 V CA -2.326 60.021 62.300 0.077 0.000 1.047 288 V CB 1.676 33.539 31.823 0.068 0.000 1.068 288 V HN 0.069 nan 8.190 nan 0.000 0.441 289 P HA 0.191 nan 4.420 nan 0.000 0.266 289 P C -0.120 177.204 177.300 0.041 0.000 1.195 289 P CA 0.061 63.187 63.100 0.044 0.000 0.768 289 P CB 0.392 32.118 31.700 0.043 0.000 0.838 290 V N 2.384 122.322 119.914 0.039 0.000 2.928 290 V HA 0.256 4.377 4.120 0.001 0.000 0.307 290 V C 1.587 177.700 176.094 0.032 0.000 1.105 290 V CA 2.052 64.374 62.300 0.037 0.000 1.223 290 V CB -0.139 31.706 31.823 0.037 0.000 0.930 290 V HN 1.038 nan 8.190 nan 0.000 0.499 291 G N 2.537 111.353 108.800 0.027 0.000 2.200 291 G HA2 0.109 4.070 3.960 0.001 0.000 0.145 291 G HA3 0.109 4.070 3.960 0.001 0.000 0.145 291 G C 0.091 174.992 174.900 0.002 0.000 1.021 291 G CA -0.203 44.908 45.100 0.020 0.000 0.720 291 G HN 1.377 nan 8.290 nan 0.000 0.494 292 G N -0.916 107.880 108.800 -0.007 0.000 2.642 292 G HA2 1.072 5.033 3.960 0.001 0.000 0.293 292 G HA3 1.072 5.033 3.960 0.001 0.000 0.293 292 G C -0.561 174.310 174.900 -0.047 0.000 1.341 292 G CA 0.225 45.300 45.100 -0.041 0.000 0.916 292 G HN 1.610 nan 8.290 nan 0.000 0.474 293 A N -0.276 122.485 122.820 -0.097 0.000 2.602 293 A HA 0.811 5.132 4.320 0.001 0.000 0.290 293 A C -1.488 175.968 177.584 -0.213 0.000 1.114 293 A CA -0.621 51.347 52.037 -0.114 0.000 0.683 293 A CB 1.147 20.084 19.000 -0.106 0.000 1.281 293 A HN 0.770 nan 8.150 nan 0.000 0.416 294 I N 1.071 121.508 120.570 -0.222 0.000 2.418 294 I HA 0.395 4.566 4.170 0.001 0.000 0.287 294 I C -0.937 174.915 176.117 -0.441 0.000 1.008 294 I CA -0.278 60.815 61.300 -0.344 0.000 1.104 294 I CB 1.689 39.549 38.000 -0.234 0.000 1.264 294 I HN 0.455 nan 8.210 nan 0.000 0.438 295 I N 5.676 125.810 120.570 -0.726 0.000 2.331 295 I HA 0.626 4.797 4.170 0.001 0.000 0.292 295 I C 0.252 175.962 176.117 -0.678 0.000 0.998 295 I CA -0.096 60.783 61.300 -0.702 0.000 1.267 295 I CB 1.459 38.978 38.000 -0.800 0.000 1.386 295 I HN 0.651 nan 8.210 nan 0.000 0.476 296 A N 4.502 126.849 122.820 -0.788 0.000 2.454 296 A HA 0.990 5.311 4.320 0.001 0.000 0.302 296 A C -0.350 176.626 177.584 -1.014 0.000 1.079 296 A CA -0.436 51.021 52.037 -0.966 0.000 0.731 296 A CB 1.868 20.039 19.000 -1.381 0.000 1.299 296 A HN 0.806 nan 8.150 nan 0.000 0.413 297 G N -1.329 107.045 108.800 -0.710 0.000 2.663 297 G HA2 0.551 4.512 3.960 0.001 0.000 0.299 297 G HA3 0.551 4.512 3.960 0.001 0.000 0.299 297 G C -0.938 173.649 174.900 -0.521 0.000 1.372 297 G CA -0.347 44.447 45.100 -0.510 0.000 0.781 297 G HN 0.490 nan 8.290 nan 0.000 0.491 298 F N -0.593 119.439 119.950 0.136 0.000 2.746 298 F HA 0.385 4.913 4.527 0.001 0.000 0.313 298 F C 0.799 176.665 175.800 0.111 0.000 1.095 298 F CA -0.528 57.550 58.000 0.130 0.000 1.224 298 F CB 0.839 39.923 39.000 0.141 0.000 1.060 298 F HN 0.286 nan 8.300 nan 0.000 0.584 299 N N 0.928 119.787 118.700 0.265 0.000 2.558 299 N HA 0.079 4.820 4.740 0.001 0.000 0.242 299 N C 0.668 176.273 175.510 0.157 0.000 0.979 299 N CA 0.027 53.203 53.050 0.209 0.000 0.931 299 N CB 0.623 39.248 38.487 0.230 0.000 1.122 299 N HN -0.059 nan 8.380 nan 0.000 0.508 300 D N 1.801 122.263 120.400 0.103 0.000 2.133 300 D HA -0.239 4.402 4.640 0.001 0.000 0.192 300 D C 1.584 177.914 176.300 0.049 0.000 1.001 300 D CA 2.228 56.261 54.000 0.054 0.000 0.844 300 D CB 0.130 40.954 40.800 0.039 0.000 0.944 300 D HN 0.588 nan 8.370 nan 0.000 0.447 301 S N -0.881 114.866 115.700 0.079 0.000 2.368 301 S HA -0.201 4.270 4.470 0.001 0.000 0.225 301 S C 2.154 176.819 174.600 0.107 0.000 1.030 301 S CA 1.045 59.289 58.200 0.073 0.000 0.999 301 S CB -1.045 62.206 63.200 0.085 0.000 0.844 301 S HN 0.367 nan 8.310 nan 0.000 0.459 302 F N 2.608 122.570 119.950 0.021 0.000 2.186 302 F HA 0.115 4.643 4.527 0.001 0.000 0.299 302 F C 1.916 177.730 175.800 0.022 0.000 1.090 302 F CA 0.604 58.621 58.000 0.028 0.000 1.307 302 F CB -0.325 38.704 39.000 0.048 0.000 1.019 302 F HN 0.114 nan 8.300 nan 0.000 0.489 303 I N 0.307 120.798 120.570 -0.132 0.000 2.286 303 I HA -0.237 3.934 4.170 0.001 0.000 0.248 303 I C 2.221 178.212 176.117 -0.210 0.000 1.115 303 I CA 1.114 62.299 61.300 -0.191 0.000 1.392 303 I CB -1.442 36.528 38.000 -0.050 0.000 1.065 303 I HN 0.244 nan 8.210 nan 0.000 0.418 304 Q N 0.633 120.330 119.800 -0.173 0.000 2.224 304 Q HA -0.151 4.190 4.340 0.001 0.000 0.203 304 Q C 2.064 177.924 176.000 -0.233 0.000 0.970 304 Q CA 1.005 56.675 55.803 -0.223 0.000 0.865 304 Q CB -0.082 28.573 28.738 -0.137 0.000 0.922 304 Q HN 0.590 nan 8.270 nan 0.000 0.445 305 E N 0.235 120.321 120.200 -0.189 0.000 2.072 305 E HA -0.102 4.249 4.350 0.001 0.000 0.191 305 E C 2.074 178.556 176.600 -0.196 0.000 0.985 305 E CA 0.666 56.977 56.400 -0.149 0.000 0.801 305 E CB -0.061 29.613 29.700 -0.042 0.000 0.750 305 E HN 0.325 nan 8.360 nan 0.000 0.452 306 I N 0.803 121.188 120.570 -0.308 0.000 2.286 306 I HA -0.270 3.900 4.170 0.001 0.000 0.248 306 I C 2.670 178.703 176.117 -0.140 0.000 1.115 306 I CA 0.749 61.934 61.300 -0.192 0.000 1.392 306 I CB -0.329 37.560 38.000 -0.185 0.000 1.065 306 I HN 0.073 nan 8.210 nan 0.000 0.418 307 S N 1.156 116.599 115.700 -0.429 0.000 2.356 307 S HA -0.173 4.298 4.470 0.001 0.000 0.223 307 S C 1.946 176.349 174.600 -0.327 0.000 1.032 307 S CA 1.330 59.071 58.200 -0.766 0.000 1.005 307 S CB -0.102 62.371 63.200 -1.211 0.000 0.867 307 S HN 0.359 nan 8.310 nan 0.000 0.449 308 K N 0.112 120.366 120.400 -0.244 0.000 2.504 308 K HA 0.036 4.356 4.320 0.001 0.000 0.195 308 K C 1.600 178.157 176.600 -0.072 0.000 1.036 308 K CA 0.612 56.815 56.287 -0.140 0.000 0.984 308 K CB -0.151 32.273 32.500 -0.127 0.000 0.788 308 K HN 0.382 nan 8.250 nan 0.000 0.488 309 M N 0.083 119.651 119.600 -0.053 0.000 2.595 309 M HA -0.015 4.466 4.480 0.001 0.000 0.248 309 M C -0.072 176.242 176.300 0.023 0.000 1.119 309 M CA 0.481 55.772 55.300 -0.015 0.000 1.079 309 M CB 0.020 32.623 32.600 0.006 0.000 1.472 309 M HN -0.009 nan 8.290 nan 0.000 0.501 310 Y N 2.515 122.777 120.300 -0.064 0.000 2.402 310 Y HA 0.396 4.946 4.550 0.001 0.000 0.333 310 Y C -2.291 173.584 175.900 -0.042 0.000 1.076 310 Y CA -2.981 55.097 58.100 -0.038 0.000 1.299 310 Y CB 0.327 38.768 38.460 -0.031 0.000 1.197 310 Y HN 0.101 nan 8.280 nan 0.000 0.517 311 P HA 0.362 nan 4.420 nan 0.000 0.286 311 P C 0.125 177.448 177.300 0.038 0.000 1.321 311 P CA 0.525 63.570 63.100 -0.091 0.000 0.790 311 P CB 0.799 32.394 31.700 -0.176 0.000 0.897 312 G N 3.363 112.235 108.800 0.120 0.000 2.615 312 G HA2 -0.183 3.778 3.960 0.001 0.000 0.218 312 G HA3 -0.183 3.778 3.960 0.001 0.000 0.218 312 G C -0.656 174.353 174.900 0.181 0.000 1.339 312 G CA -0.869 44.304 45.100 0.122 0.000 0.884 312 G HN 0.597 nan 8.290 nan 0.000 0.559 313 R N -0.085 120.486 120.500 0.118 0.000 2.546 313 R HA 0.701 5.042 4.340 0.001 0.000 0.266 313 R C 0.416 176.762 176.300 0.078 0.000 1.086 313 R CA 0.138 56.274 56.100 0.060 0.000 1.160 313 R CB 1.242 31.561 30.300 0.032 0.000 1.138 313 R HN 1.355 nan 8.270 nan 0.000 0.567 314 A N 0.404 123.201 122.820 -0.039 0.000 2.515 314 A HA 0.376 4.697 4.320 0.001 0.000 0.296 314 A C -0.544 177.001 177.584 -0.065 0.000 1.094 314 A CA -0.632 51.365 52.037 -0.067 0.000 0.718 314 A CB 1.699 20.527 19.000 -0.287 0.000 1.307 314 A HN 0.605 nan 8.150 nan 0.000 0.408 315 S N -0.077 115.595 115.700 -0.047 0.000 2.558 315 S HA 0.305 4.776 4.470 0.001 0.000 0.287 315 S C 1.068 175.616 174.600 -0.087 0.000 1.321 315 S CA 0.434 58.597 58.200 -0.062 0.000 1.048 315 S CB 0.604 63.779 63.200 -0.042 0.000 0.844 315 S HN 1.876 nan 8.310 nan 0.000 0.512 316 A N 3.628 126.391 122.820 -0.094 0.000 2.348 316 A HA 0.273 4.594 4.320 0.001 0.000 0.224 316 A C 2.107 179.636 177.584 -0.091 0.000 1.227 316 A CA 0.645 52.614 52.037 -0.113 0.000 0.885 316 A CB -0.635 18.285 19.000 -0.133 0.000 0.933 316 A HN 0.825 nan 8.150 nan 0.000 0.506 317 S N 1.088 116.759 115.700 -0.048 0.000 2.353 317 S HA -0.089 4.382 4.470 0.001 0.000 0.222 317 S C -0.317 174.278 174.600 -0.008 0.000 1.035 317 S CA 1.969 60.184 58.200 0.026 0.000 1.025 317 S CB -0.684 62.567 63.200 0.086 0.000 0.902 317 S HN 0.423 nan 8.310 nan 0.000 0.440 318 P HA 0.007 nan 4.420 nan 0.000 0.216 318 P C 1.542 178.779 177.300 -0.105 0.000 1.150 318 P CA 1.143 64.208 63.100 -0.058 0.000 0.837 318 P CB -0.135 31.526 31.700 -0.065 0.000 0.786 319 S N -0.494 115.129 115.700 -0.128 0.000 2.355 319 S HA -0.127 4.344 4.470 0.001 0.000 0.222 319 S C 1.771 176.268 174.600 -0.171 0.000 1.031 319 S CA 0.875 58.975 58.200 -0.168 0.000 0.993 319 S CB -1.224 61.870 63.200 -0.176 0.000 0.859 319 S HN 0.051 nan 8.310 nan 0.000 0.453 320 L N 2.532 123.660 121.223 -0.158 0.000 2.013 320 L HA -0.185 4.155 4.340 0.001 0.000 0.212 320 L C 1.547 178.352 176.870 -0.108 0.000 1.073 320 L CA 1.954 56.701 54.840 -0.155 0.000 0.753 320 L CB -0.919 41.083 42.059 -0.096 0.000 0.890 320 L HN 0.138 nan 8.230 nan 0.000 0.432 321 D N -1.263 119.095 120.400 -0.069 0.000 2.117 321 D HA -0.163 4.477 4.640 0.001 0.000 0.197 321 D C 2.332 178.586 176.300 -0.076 0.000 0.987 321 D CA 1.564 55.538 54.000 -0.043 0.000 0.829 321 D CB -0.336 40.458 40.800 -0.010 0.000 0.961 321 D HN 0.337 nan 8.370 nan 0.000 0.460 322 V N 0.597 120.429 119.914 -0.136 0.000 2.548 322 V HA -0.117 4.003 4.120 0.001 0.000 0.249 322 V C 2.135 178.108 176.094 -0.201 0.000 1.055 322 V CA 0.871 63.048 62.300 -0.205 0.000 1.065 322 V CB -0.154 31.446 31.823 -0.372 0.000 0.681 322 V HN 0.055 nan 8.190 nan 0.000 0.462 323 L N 0.469 121.579 121.223 -0.188 0.000 1.994 323 L HA -0.095 4.246 4.340 0.001 0.000 0.208 323 L C 2.217 178.990 176.870 -0.162 0.000 1.071 323 L CA 2.316 57.046 54.840 -0.184 0.000 0.745 323 L CB -0.738 41.223 42.059 -0.163 0.000 0.892 323 L HN 0.330 nan 8.230 nan 0.000 0.431 324 I N -0.781 119.716 120.570 -0.122 0.000 2.118 324 I HA -0.396 3.775 4.170 0.001 0.000 0.241 324 I C 2.272 178.350 176.117 -0.064 0.000 1.070 324 I CA 2.005 63.254 61.300 -0.085 0.000 1.327 324 I CB -0.804 37.159 38.000 -0.061 0.000 1.034 324 I HN 0.339 nan 8.210 nan 0.000 0.405 325 T N 1.303 115.827 114.554 -0.049 0.000 2.622 325 T HA -0.173 4.177 4.350 0.001 0.000 0.266 325 T C 1.950 176.638 174.700 -0.020 0.000 1.047 325 T CA 1.409 63.507 62.100 -0.003 0.000 1.159 325 T CB -0.434 68.457 68.868 0.038 0.000 0.863 325 T HN 0.229 nan 8.240 nan 0.000 0.422 326 L N 0.459 121.636 121.223 -0.077 0.000 2.046 326 L HA -0.064 4.277 4.340 0.001 0.000 0.208 326 L C 2.595 179.363 176.870 -0.170 0.000 1.077 326 L CA 1.255 56.032 54.840 -0.106 0.000 0.747 326 L CB -0.681 41.272 42.059 -0.176 0.000 0.896 326 L HN 0.278 nan 8.230 nan 0.000 0.432 327 L N -0.986 120.075 121.223 -0.271 0.000 2.131 327 L HA -0.187 4.154 4.340 0.001 0.000 0.210 327 L C 2.614 179.353 176.870 -0.218 0.000 1.092 327 L CA 0.960 55.524 54.840 -0.460 0.000 0.759 327 L CB -0.400 41.261 42.059 -0.663 0.000 0.903 327 L HN 0.232 nan 8.230 nan 0.000 0.435 328 S N -0.315 115.342 115.700 -0.071 0.000 2.395 328 S HA 0.000 4.471 4.470 0.001 0.000 0.225 328 S C 1.939 176.569 174.600 0.050 0.000 1.027 328 S CA 0.754 58.975 58.200 0.035 0.000 0.965 328 S CB 0.012 63.242 63.200 0.051 0.000 0.812 328 S HN 0.285 nan 8.310 nan 0.000 0.482 329 L N 0.815 122.061 121.223 0.039 0.000 2.095 329 L HA 0.168 4.509 4.340 0.001 0.000 0.204 329 L C 1.329 178.237 176.870 0.062 0.000 1.080 329 L CA 0.590 55.472 54.840 0.071 0.000 0.759 329 L CB -1.218 40.913 42.059 0.119 0.000 0.914 329 L HN 0.518 nan 8.230 nan 0.000 0.439 330 G N -0.172 108.640 108.800 0.021 0.000 2.757 330 G HA2 -0.286 3.675 3.960 0.001 0.000 0.686 330 G HA3 -0.286 3.675 3.960 0.001 0.000 0.686 330 G C 0.790 175.724 174.900 0.057 0.000 1.452 330 G CA 0.088 45.198 45.100 0.017 0.000 0.922 330 G HN 0.368 nan 8.290 nan 0.000 0.588 331 S N 0.683 116.409 115.700 0.044 0.000 2.380 331 S HA -0.258 4.213 4.470 0.001 0.000 0.229 331 S C 1.992 176.655 174.600 0.106 0.000 1.043 331 S CA 2.124 60.373 58.200 0.080 0.000 1.038 331 S CB -0.292 62.940 63.200 0.054 0.000 0.872 331 S HN 0.784 nan 8.310 nan 0.000 0.456 332 N N 2.420 121.167 118.700 0.078 0.000 2.069 332 N HA -0.023 4.718 4.740 0.001 0.000 0.191 332 N C 1.997 177.546 175.510 0.066 0.000 1.031 332 N CA 1.496 54.585 53.050 0.066 0.000 0.852 332 N CB -1.457 37.063 38.487 0.055 0.000 1.018 332 N HN 0.622 nan 8.380 nan 0.000 0.423 333 G N -0.076 108.772 108.800 0.079 0.000 2.459 333 G HA2 -0.309 3.652 3.960 0.001 0.000 0.217 333 G HA3 -0.309 3.652 3.960 0.001 0.000 0.217 333 G C 1.556 176.505 174.900 0.083 0.000 1.183 333 G CA 0.805 45.951 45.100 0.076 0.000 0.776 333 G HN 0.342 nan 8.290 nan 0.000 0.552 334 Y N 1.496 121.798 120.300 0.004 0.000 2.181 334 Y HA -0.058 4.493 4.550 0.001 0.000 0.288 334 Y C 2.908 178.793 175.900 -0.024 0.000 1.146 334 Y CA 1.970 60.063 58.100 -0.011 0.000 1.164 334 Y CB -0.126 38.333 38.460 -0.000 0.000 0.982 334 Y HN 0.119 nan 8.280 nan 0.000 0.515 335 K N 0.153 120.580 120.400 0.045 0.000 2.044 335 K HA -0.283 4.038 4.320 0.001 0.000 0.210 335 K C 2.224 178.774 176.600 -0.084 0.000 1.049 335 K CA 1.977 58.251 56.287 -0.022 0.000 0.927 335 K CB -0.267 32.253 32.500 0.034 0.000 0.713 335 K HN 0.245 nan 8.250 nan 0.000 0.443 336 K N 1.394 121.763 120.400 -0.052 0.000 2.020 336 K HA -0.168 4.152 4.320 0.001 0.000 0.212 336 K C 2.151 178.690 176.600 -0.102 0.000 1.050 336 K CA 1.330 57.584 56.287 -0.054 0.000 0.929 336 K CB -0.189 32.297 32.500 -0.024 0.000 0.714 336 K HN 0.065 nan 8.250 nan 0.000 0.443 337 L N 0.944 122.075 121.223 -0.155 0.000 2.081 337 L HA -0.246 4.094 4.340 0.001 0.000 0.212 337 L C 2.445 179.169 176.870 -0.245 0.000 1.080 337 L CA 1.227 55.944 54.840 -0.205 0.000 0.754 337 L CB -0.361 41.526 42.059 -0.287 0.000 0.893 337 L HN 0.321 nan 8.230 nan 0.000 0.433 338 L N -0.450 120.582 121.223 -0.318 0.000 2.056 338 L HA -0.230 4.111 4.340 0.001 0.000 0.207 338 L C 2.691 179.477 176.870 -0.140 0.000 1.078 338 L CA 1.257 55.937 54.840 -0.266 0.000 0.749 338 L CB -0.477 41.417 42.059 -0.275 0.000 0.901 338 L HN 0.263 nan 8.230 nan 0.000 0.433 339 K N 0.670 121.009 120.400 -0.101 0.000 2.057 339 K HA -0.195 4.125 4.320 0.001 0.000 0.206 339 K C 1.844 178.421 176.600 -0.038 0.000 1.050 339 K CA 1.503 57.759 56.287 -0.053 0.000 0.935 339 K CB 0.005 32.485 32.500 -0.035 0.000 0.715 339 K HN 0.329 nan 8.250 nan 0.000 0.439 340 E N 0.197 120.367 120.200 -0.049 0.000 2.204 340 E HA -0.196 4.155 4.350 0.001 0.000 0.195 340 E C 2.174 178.766 176.600 -0.013 0.000 0.990 340 E CA 0.689 57.071 56.400 -0.031 0.000 0.821 340 E CB -0.031 29.645 29.700 -0.040 0.000 0.750 340 E HN 0.274 nan 8.360 nan 0.000 0.477 341 R N 1.521 122.001 120.500 -0.034 0.000 2.073 341 R HA -0.110 4.230 4.340 0.001 0.000 0.229 341 R C 1.903 178.233 176.300 0.051 0.000 1.120 341 R CA 1.173 57.270 56.100 -0.005 0.000 0.967 341 R CB 0.111 30.379 30.300 -0.054 0.000 0.862 341 R HN 0.009 nan 8.270 nan 0.000 0.436 342 K N 0.534 120.947 120.400 0.022 0.000 2.009 342 K HA -0.176 4.145 4.320 0.001 0.000 0.210 342 K C 2.046 178.723 176.600 0.128 0.000 1.049 342 K CA 2.106 58.431 56.287 0.062 0.000 0.929 342 K CB -0.116 32.394 32.500 0.017 0.000 0.714 342 K HN 0.305 nan 8.250 nan 0.000 0.440 343 E N 0.190 120.436 120.200 0.078 0.000 2.070 343 E HA -0.214 4.137 4.350 0.001 0.000 0.197 343 E C 2.042 178.717 176.600 0.124 0.000 1.004 343 E CA 1.290 57.739 56.400 0.081 0.000 0.805 343 E CB -0.053 29.666 29.700 0.032 0.000 0.744 343 E HN 0.212 nan 8.360 nan 0.000 0.451 344 M N -0.229 119.443 119.600 0.120 0.000 2.213 344 M HA -0.109 4.372 4.480 0.001 0.000 0.263 344 M C 2.163 178.574 176.300 0.184 0.000 1.062 344 M CA 1.161 56.556 55.300 0.160 0.000 1.105 344 M CB -0.837 31.832 32.600 0.114 0.000 1.385 344 M HN 0.127 nan 8.290 nan 0.000 0.417 345 F N 0.993 120.974 119.950 0.052 0.000 2.134 345 F HA -0.182 4.346 4.527 0.001 0.000 0.299 345 F C 2.357 178.186 175.800 0.048 0.000 1.097 345 F CA 1.575 59.596 58.000 0.034 0.000 1.264 345 F CB -0.211 38.795 39.000 0.010 0.000 1.001 345 F HN 0.083 nan 8.300 nan 0.000 0.479 346 S N -0.303 115.473 115.700 0.126 0.000 2.343 346 S HA -0.249 4.222 4.470 0.001 0.000 0.219 346 S C 1.737 176.340 174.600 0.005 0.000 1.033 346 S CA 1.413 59.639 58.200 0.043 0.000 1.014 346 S CB -1.051 62.223 63.200 0.124 0.000 0.915 346 S HN 0.590 nan 8.310 nan 0.000 0.435 347 Y N 2.375 122.655 120.300 -0.035 0.000 2.069 347 Y HA -0.232 4.319 4.550 0.001 0.000 0.278 347 Y C 2.218 178.085 175.900 -0.056 0.000 1.175 347 Y CA 1.562 59.644 58.100 -0.029 0.000 1.134 347 Y CB -0.883 37.575 38.460 -0.003 0.000 0.965 347 Y HN 0.197 nan 8.280 nan 0.000 0.498 348 L N 0.253 121.393 121.223 -0.139 0.000 2.043 348 L HA -0.234 4.107 4.340 0.001 0.000 0.212 348 L C 2.547 179.257 176.870 -0.267 0.000 1.075 348 L CA 2.545 57.249 54.840 -0.227 0.000 0.752 348 L CB -1.259 40.712 42.059 -0.146 0.000 0.891 348 L HN 0.455 nan 8.230 nan 0.000 0.432 349 S N -0.930 114.574 115.700 -0.327 0.000 2.357 349 S HA -0.144 4.327 4.470 0.001 0.000 0.221 349 S C 1.847 176.342 174.600 -0.175 0.000 1.031 349 S CA 0.888 58.923 58.200 -0.276 0.000 0.982 349 S CB -0.982 61.995 63.200 -0.372 0.000 0.853 349 S HN 0.512 nan 8.310 nan 0.000 0.458 350 N N 2.134 120.737 118.700 -0.161 0.000 2.049 350 N HA -0.150 4.591 4.740 0.001 0.000 0.198 350 N C 1.881 177.307 175.510 -0.141 0.000 1.030 350 N CA 1.802 54.784 53.050 -0.114 0.000 0.870 350 N CB -0.650 37.790 38.487 -0.078 0.000 1.045 350 N HN 0.441 nan 8.380 nan 0.000 0.434 351 Q N 0.421 120.072 119.800 -0.248 0.000 2.135 351 Q HA -0.024 4.317 4.340 0.001 0.000 0.204 351 Q C 2.289 178.217 176.000 -0.121 0.000 0.981 351 Q CA 0.776 56.440 55.803 -0.233 0.000 0.856 351 Q CB -0.304 28.199 28.738 -0.392 0.000 0.902 351 Q HN 0.549 nan 8.270 nan 0.000 0.425 352 I N 0.352 120.865 120.570 -0.095 0.000 2.353 352 I HA -0.223 3.948 4.170 0.001 0.000 0.248 352 I C 2.171 178.274 176.117 -0.024 0.000 1.119 352 I CA 0.794 62.073 61.300 -0.034 0.000 1.417 352 I CB -0.336 37.661 38.000 -0.005 0.000 1.078 352 I HN 0.179 nan 8.210 nan 0.000 0.421 353 K N 1.609 121.988 120.400 -0.035 0.000 1.987 353 K HA -0.227 4.094 4.320 0.001 0.000 0.216 353 K C 2.112 178.709 176.600 -0.005 0.000 1.051 353 K CA 1.750 58.028 56.287 -0.014 0.000 0.942 353 K CB -0.267 32.221 32.500 -0.020 0.000 0.722 353 K HN 0.263 nan 8.250 nan 0.000 0.444 354 K N 1.018 121.408 120.400 -0.017 0.000 2.015 354 K HA -0.217 4.104 4.320 0.001 0.000 0.220 354 K C 2.274 178.887 176.600 0.021 0.000 1.055 354 K CA 1.766 58.050 56.287 -0.004 0.000 0.951 354 K CB -0.499 31.991 32.500 -0.017 0.000 0.725 354 K HN 0.142 nan 8.250 nan 0.000 0.449 355 L N 1.345 122.578 121.223 0.015 0.000 1.989 355 L HA -0.276 4.064 4.340 0.001 0.000 0.211 355 L C 2.650 179.592 176.870 0.120 0.000 1.071 355 L CA 2.070 56.945 54.840 0.058 0.000 0.749 355 L CB -0.501 41.541 42.059 -0.028 0.000 0.890 355 L HN 0.351 nan 8.230 nan 0.000 0.431 356 S N -0.760 114.977 115.700 0.062 0.000 2.359 356 S HA -0.348 4.123 4.470 0.001 0.000 0.223 356 S C 1.826 176.490 174.600 0.106 0.000 1.039 356 S CA 1.578 59.826 58.200 0.081 0.000 1.042 356 S CB -0.834 62.396 63.200 0.050 0.000 0.915 356 S HN 0.666 nan 8.310 nan 0.000 0.439 357 E N 2.326 122.566 120.200 0.066 0.000 2.048 357 E HA -0.254 4.097 4.350 0.001 0.000 0.202 357 E C 2.126 178.753 176.600 0.045 0.000 1.021 357 E CA 1.435 57.862 56.400 0.045 0.000 0.825 357 E CB -0.738 28.976 29.700 0.022 0.000 0.756 357 E HN 0.659 nan 8.360 nan 0.000 0.454 358 A N -0.631 122.222 122.820 0.055 0.000 2.131 358 A HA -0.159 4.162 4.320 0.001 0.000 0.220 358 A C 1.140 178.653 177.584 -0.118 0.000 1.158 358 A CA 1.261 53.289 52.037 -0.016 0.000 0.665 358 A CB -0.490 18.517 19.000 0.013 0.000 0.795 358 A HN 0.537 nan 8.150 nan 0.000 0.460 359 Y N -1.327 118.965 120.300 -0.014 0.000 2.660 359 Y HA 0.207 4.758 4.550 0.001 0.000 0.254 359 Y C 0.232 176.130 175.900 -0.003 0.000 1.176 359 Y CA -0.463 57.630 58.100 -0.011 0.000 1.195 359 Y CB 0.334 38.785 38.460 -0.015 0.000 1.190 359 Y HN 0.335 nan 8.280 nan 0.000 0.535 360 N N 1.957 120.707 118.700 0.084 0.000 2.708 360 N HA -0.182 4.559 4.740 0.001 0.000 0.255 360 N C -1.225 174.332 175.510 0.078 0.000 1.046 360 N CA 1.088 54.173 53.050 0.059 0.000 0.715 360 N CB -0.807 37.704 38.487 0.039 0.000 0.895 360 N HN 0.411 nan 8.380 nan 0.000 0.545 361 E N -0.234 120.017 120.200 0.084 0.000 2.449 361 E HA 0.533 4.884 4.350 0.001 0.000 0.278 361 E C 0.051 176.689 176.600 0.062 0.000 0.992 361 E CA -0.708 55.738 56.400 0.077 0.000 0.807 361 E CB 2.259 32.012 29.700 0.089 0.000 1.350 361 E HN 0.448 nan 8.360 nan 0.000 0.462 362 R N -0.009 120.527 120.500 0.061 0.000 2.808 362 R HA 0.598 4.939 4.340 0.001 0.000 0.272 362 R C -0.997 175.339 176.300 0.059 0.000 0.995 362 R CA -0.972 55.159 56.100 0.052 0.000 0.917 362 R CB 0.943 31.270 30.300 0.045 0.000 1.217 362 R HN 0.333 nan 8.270 nan 0.000 0.471 363 L N 3.007 124.260 121.223 0.051 0.000 2.342 363 L HA 0.285 4.626 4.340 0.001 0.000 0.285 363 L C -0.498 176.418 176.870 0.077 0.000 1.095 363 L CA -0.248 54.625 54.840 0.055 0.000 0.843 363 L CB 0.365 42.444 42.059 0.034 0.000 1.201 363 L HN 0.597 nan 8.230 nan 0.000 0.445 364 L N 5.115 126.385 121.223 0.078 0.000 2.578 364 L HA -0.062 4.279 4.340 0.001 0.000 0.279 364 L C 0.135 177.076 176.870 0.119 0.000 1.227 364 L CA 0.099 54.994 54.840 0.090 0.000 0.900 364 L CB -0.142 41.948 42.059 0.051 0.000 1.144 364 L HN 0.638 nan 8.230 nan 0.000 0.496 365 H N 2.657 121.749 119.070 0.035 0.000 3.004 365 H HA 0.144 4.701 4.556 0.001 0.000 0.267 365 H C 0.035 175.390 175.328 0.045 0.000 1.165 365 H CA -0.325 55.743 56.048 0.033 0.000 1.450 365 H CB 0.267 30.045 29.762 0.026 0.000 1.488 365 H HN 0.545 nan 8.280 nan 0.000 0.478 366 T N 3.377 117.800 114.554 -0.218 0.000 3.504 366 T HA 0.236 4.587 4.350 0.001 0.000 0.286 366 T C -2.189 172.393 174.700 -0.197 0.000 1.530 366 T CA -1.633 60.368 62.100 -0.165 0.000 1.652 366 T CB 0.743 69.592 68.868 -0.032 0.000 0.895 366 T HN 0.323 nan 8.240 nan 0.000 0.674 367 P HA -0.092 nan 4.420 nan 0.000 0.219 367 P C 0.846 177.962 177.300 -0.306 0.000 1.146 367 P CA 1.239 64.118 63.100 -0.369 0.000 0.808 367 P CB -0.085 31.288 31.700 -0.545 0.000 0.779 368 H N -3.007 115.994 119.070 -0.115 0.000 2.551 368 H HA 0.091 4.648 4.556 0.001 0.000 0.266 368 H C 0.660 175.921 175.328 -0.112 0.000 0.977 368 H CA 0.065 56.054 56.048 -0.098 0.000 1.163 368 H CB -0.252 29.458 29.762 -0.087 0.000 1.381 368 H HN 0.006 nan 8.280 nan 0.000 0.581 369 N N 1.230 119.918 118.700 -0.019 0.000 2.485 369 N HA 0.061 4.802 4.740 0.001 0.000 0.243 369 N C -2.175 173.227 175.510 -0.180 0.000 0.987 369 N CA -2.119 50.891 53.050 -0.067 0.000 0.940 369 N CB 1.368 39.847 38.487 -0.013 0.000 1.122 369 N HN 0.037 nan 8.380 nan 0.000 0.509 370 P HA 0.214 nan 4.420 nan 0.000 0.249 370 P C 0.658 177.443 177.300 -0.858 0.000 1.229 370 P CA 0.518 63.246 63.100 -0.620 0.000 0.788 370 P CB 0.702 32.174 31.700 -0.380 0.000 1.072 371 I N -3.107 117.232 120.570 -0.383 0.000 3.739 371 I HA 0.103 4.274 4.170 0.001 0.000 0.272 371 I C 0.831 177.062 176.117 0.191 0.000 1.167 371 I CA 0.158 61.396 61.300 -0.104 0.000 1.386 371 I CB 0.034 38.040 38.000 0.009 0.000 1.490 371 I HN -0.248 nan 8.210 nan 0.000 0.452 372 S N 1.683 117.482 115.700 0.166 0.000 2.541 372 S HA 0.691 5.162 4.470 0.001 0.000 0.283 372 S C -0.587 174.166 174.600 0.255 0.000 1.196 372 S CA -0.421 57.902 58.200 0.204 0.000 1.062 372 S CB 0.622 63.917 63.200 0.158 0.000 1.009 372 S HN 0.083 nan 8.310 nan 0.000 0.502 373 L N 2.722 124.063 121.223 0.197 0.000 2.323 373 L HA 0.897 5.237 4.340 0.001 0.000 0.265 373 L C -0.283 176.657 176.870 0.118 0.000 1.012 373 L CA -0.883 54.035 54.840 0.129 0.000 0.820 373 L CB 2.009 44.080 42.059 0.020 0.000 1.334 373 L HN 0.733 nan 8.230 nan 0.000 0.427 374 A N 2.582 125.454 122.820 0.087 0.000 2.422 374 A HA 0.777 5.098 4.320 0.001 0.000 0.302 374 A C -1.104 176.544 177.584 0.106 0.000 1.041 374 A CA -0.454 51.651 52.037 0.114 0.000 0.708 374 A CB 1.921 20.909 19.000 -0.020 0.000 1.257 374 A HN 0.713 nan 8.150 nan 0.000 0.414 375 M N 2.441 122.136 119.600 0.157 0.000 2.456 375 M HA 0.469 4.950 4.480 0.001 0.000 0.324 375 M C 0.334 176.735 176.300 0.168 0.000 1.124 375 M CA -0.381 54.996 55.300 0.128 0.000 0.959 375 M CB 1.948 34.609 32.600 0.103 0.000 1.692 375 M HN 0.921 nan 8.290 nan 0.000 0.444 376 T N 1.705 116.343 114.554 0.140 0.000 2.802 376 T HA 0.379 4.729 4.350 0.001 0.000 0.305 376 T C 0.231 175.003 174.700 0.120 0.000 1.053 376 T CA -0.565 61.630 62.100 0.158 0.000 1.058 376 T CB 0.573 69.516 68.868 0.124 0.000 0.988 376 T HN 0.732 nan 8.240 nan 0.000 0.539 377 L N 0.520 121.813 121.223 0.117 0.000 3.313 377 L HA 0.338 4.679 4.340 0.001 0.000 0.320 377 L C 1.742 178.653 176.870 0.067 0.000 1.304 377 L CA -0.365 54.516 54.840 0.069 0.000 0.920 377 L CB 0.206 42.290 42.059 0.042 0.000 1.357 377 L HN 0.751 nan 8.230 nan 0.000 0.602 378 K N 0.466 120.911 120.400 0.076 0.000 2.283 378 K HA -0.097 4.224 4.320 0.001 0.000 0.202 378 K C 1.800 178.430 176.600 0.050 0.000 1.048 378 K CA 1.777 58.103 56.287 0.065 0.000 0.948 378 K CB 0.254 32.791 32.500 0.061 0.000 0.742 378 K HN 0.434 nan 8.250 nan 0.000 0.458 379 T N -1.428 113.158 114.554 0.053 0.000 3.129 379 T HA 0.173 4.524 4.350 0.001 0.000 0.251 379 T C 0.561 175.287 174.700 0.043 0.000 1.117 379 T CA -0.167 61.963 62.100 0.050 0.000 1.034 379 T CB -0.038 68.869 68.868 0.065 0.000 0.968 379 T HN -0.064 nan 8.240 nan 0.000 0.526 380 L N 2.086 123.331 121.223 0.037 0.000 2.282 380 L HA 0.524 4.865 4.340 0.001 0.000 0.288 380 L C -0.876 176.007 176.870 0.022 0.000 1.033 380 L CA -0.902 53.954 54.840 0.026 0.000 0.807 380 L CB 1.194 43.263 42.059 0.016 0.000 1.209 380 L HN 0.005 nan 8.230 nan 0.000 0.423 381 D N 2.210 122.622 120.400 0.019 0.000 2.347 381 D HA 0.276 4.917 4.640 0.001 0.000 0.235 381 D C 0.966 177.273 176.300 0.011 0.000 1.149 381 D CA 0.068 54.078 54.000 0.016 0.000 0.850 381 D CB 1.871 42.680 40.800 0.015 0.000 1.061 381 D HN 0.723 nan 8.370 nan 0.000 0.487 382 E N 0.147 120.353 120.200 0.009 0.000 2.472 382 E HA 0.038 4.389 4.350 0.001 0.000 0.196 382 E C 1.418 178.022 176.600 0.006 0.000 1.033 382 E CA 0.817 57.219 56.400 0.004 0.000 0.886 382 E CB -0.832 28.867 29.700 -0.001 0.000 0.944 382 E HN 0.712 nan 8.360 nan 0.000 0.492 383 H N -1.826 117.249 119.070 0.009 0.000 2.586 383 H HA 0.627 5.183 4.556 0.001 0.000 0.273 383 H C 2.144 177.477 175.328 0.009 0.000 0.997 383 H CA 1.488 57.541 56.048 0.010 0.000 1.177 383 H CB 0.043 29.812 29.762 0.012 0.000 1.471 383 H HN 0.645 nan 8.280 nan 0.000 0.538 384 R N -0.574 119.931 120.500 0.009 0.000 2.207 384 R HA 0.316 4.657 4.340 0.001 0.000 0.184 384 R C 1.893 178.198 176.300 0.008 0.000 1.280 384 R CA 1.395 57.501 56.100 0.009 0.000 1.166 384 R CB -0.922 29.384 30.300 0.010 0.000 1.116 384 R HN 0.641 nan 8.270 nan 0.000 0.494 385 D N -0.813 119.592 120.400 0.009 0.000 2.369 385 D HA 0.385 5.026 4.640 0.001 0.000 0.211 385 D C 0.950 177.254 176.300 0.007 0.000 1.077 385 D CA 1.391 55.395 54.000 0.008 0.000 0.842 385 D CB -0.181 40.624 40.800 0.010 0.000 0.947 385 D HN 1.247 nan 8.370 nan 0.000 0.509 386 K N -1.215 119.189 120.400 0.006 0.000 3.939 386 K HA 0.116 4.437 4.320 0.001 0.000 0.281 386 K C 1.013 177.614 176.600 0.001 0.000 0.981 386 K CA 1.277 57.566 56.287 0.003 0.000 0.833 386 K CB -2.994 29.507 32.500 0.003 0.000 1.501 386 K HN 1.684 nan 8.250 nan 0.000 0.445 387 A N -0.398 122.423 122.820 0.001 0.000 2.288 387 A HA 0.483 4.804 4.320 0.001 0.000 0.216 387 A C 2.144 179.724 177.584 -0.007 0.000 1.199 387 A CA 1.147 53.184 52.037 0.000 0.000 0.891 387 A CB 0.544 19.548 19.000 0.006 0.000 0.923 387 A HN 1.077 nan 8.150 nan 0.000 0.500 388 V N -0.485 119.423 119.914 -0.011 0.000 2.379 388 V HA -0.125 3.996 4.120 0.001 0.000 0.243 388 V C 2.594 178.669 176.094 -0.033 0.000 1.035 388 V CA 2.400 64.686 62.300 -0.024 0.000 1.035 388 V CB -0.891 30.916 31.823 -0.027 0.000 0.673 388 V HN 0.501 nan 8.190 nan 0.000 0.457 389 T N -0.470 114.068 114.554 -0.027 0.000 2.833 389 T HA -0.272 4.079 4.350 0.001 0.000 0.269 389 T C 1.811 176.500 174.700 -0.018 0.000 1.054 389 T CA 1.778 63.862 62.100 -0.028 0.000 1.135 389 T CB -0.154 68.703 68.868 -0.018 0.000 0.869 389 T HN 0.500 nan 8.240 nan 0.000 0.466 390 Q N -0.101 119.693 119.800 -0.010 0.000 2.354 390 Q HA 0.118 4.459 4.340 0.001 0.000 0.203 390 Q C 2.076 178.076 176.000 -0.000 0.000 0.933 390 Q CA 0.233 56.035 55.803 -0.001 0.000 0.901 390 Q CB -0.059 28.680 28.738 0.001 0.000 1.007 390 Q HN 0.391 nan 8.270 nan 0.000 0.495 391 L N -0.021 121.196 121.223 -0.010 0.000 2.291 391 L HA 0.101 4.442 4.340 0.001 0.000 0.214 391 L C 1.805 178.675 176.870 -0.000 0.000 1.120 391 L CA 1.890 56.724 54.840 -0.011 0.000 0.799 391 L CB -0.601 41.442 42.059 -0.026 0.000 0.925 391 L HN 0.201 nan 8.230 nan 0.000 0.446 392 G N -1.227 107.567 108.800 -0.009 0.000 2.433 392 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 392 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 392 G C 1.543 176.465 174.900 0.038 0.000 1.186 392 G CA 0.802 45.898 45.100 -0.007 0.000 0.779 392 G HN 0.450 nan 8.290 nan 0.000 0.543 393 S N 0.569 116.295 115.700 0.043 0.000 2.353 393 S HA -0.159 4.312 4.470 0.001 0.000 0.222 393 S C 2.456 177.122 174.600 0.111 0.000 1.035 393 S CA 1.735 59.989 58.200 0.090 0.000 1.025 393 S CB -0.336 62.900 63.200 0.060 0.000 0.902 393 S HN 0.363 nan 8.310 nan 0.000 0.440 394 M N 0.718 120.356 119.600 0.062 0.000 2.080 394 M HA -0.125 4.355 4.480 0.001 0.000 0.260 394 M C 2.091 178.430 176.300 0.065 0.000 1.068 394 M CA 1.458 56.786 55.300 0.046 0.000 1.109 394 M CB -0.687 31.924 32.600 0.018 0.000 1.342 394 M HN 0.240 nan 8.290 nan 0.000 0.405 395 L N -1.068 120.205 121.223 0.082 0.000 2.127 395 L HA -0.229 4.112 4.340 0.001 0.000 0.211 395 L C 2.440 179.428 176.870 0.195 0.000 1.089 395 L CA 1.028 55.936 54.840 0.113 0.000 0.757 395 L CB -0.473 41.657 42.059 0.118 0.000 0.899 395 L HN 0.224 nan 8.230 nan 0.000 0.434 396 F N 0.805 120.764 119.950 0.014 0.000 2.118 396 F HA -0.159 4.369 4.527 0.001 0.000 0.293 396 F C 2.822 178.629 175.800 0.012 0.000 1.102 396 F CA 1.662 59.671 58.000 0.014 0.000 1.247 396 F CB -0.839 38.165 39.000 0.006 0.000 1.017 396 F HN 0.120 nan 8.300 nan 0.000 0.475 397 T N -1.520 113.016 114.554 -0.030 0.000 2.996 397 T HA -0.191 4.160 4.350 0.001 0.000 0.271 397 T C 1.686 176.319 174.700 -0.111 0.000 1.126 397 T CA 1.176 63.194 62.100 -0.136 0.000 1.103 397 T CB -0.592 68.250 68.868 -0.044 0.000 0.870 397 T HN 0.306 nan 8.240 nan 0.000 0.528 398 R N 0.729 121.197 120.500 -0.052 0.000 2.507 398 R HA 0.240 4.581 4.340 0.001 0.000 0.298 398 R C 0.059 176.348 176.300 -0.020 0.000 0.999 398 R CA -0.214 55.868 56.100 -0.029 0.000 1.082 398 R CB 0.230 30.528 30.300 -0.002 0.000 1.246 398 R HN 0.309 nan 8.270 nan 0.000 0.553 399 Q N -0.799 118.965 119.800 -0.061 0.000 2.488 399 Q HA -0.109 4.231 4.340 0.001 0.000 0.279 399 Q C -0.980 175.064 176.000 0.074 0.000 1.174 399 Q CA 0.581 56.362 55.803 -0.037 0.000 0.888 399 Q CB -2.229 26.491 28.738 -0.031 0.000 1.254 399 Q HN 0.134 nan 8.270 nan 0.000 0.475 400 V N 1.573 121.581 119.914 0.157 0.000 2.284 400 V HA 0.370 4.490 4.120 0.001 0.000 0.274 400 V C 0.533 176.778 176.094 0.253 0.000 1.023 400 V CA -0.061 62.366 62.300 0.211 0.000 0.808 400 V CB 1.572 33.548 31.823 0.256 0.000 1.035 400 V HN 0.373 nan 8.190 nan 0.000 0.445 401 S N 2.485 118.301 115.700 0.194 0.000 2.525 401 S HA 0.836 5.307 4.470 0.001 0.000 0.290 401 S C 0.993 175.616 174.600 0.038 0.000 1.152 401 S CA 0.208 58.498 58.200 0.151 0.000 1.072 401 S CB 1.745 65.050 63.200 0.176 0.000 1.027 401 S HN 1.657 nan 8.310 nan 0.000 0.500 402 G N 1.206 110.002 108.800 -0.006 0.000 2.313 402 G HA2 -0.060 3.901 3.960 0.001 0.000 0.215 402 G HA3 -0.060 3.901 3.960 0.001 0.000 0.215 402 G C 0.384 175.252 174.900 -0.053 0.000 1.023 402 G CA -0.166 44.910 45.100 -0.041 0.000 0.626 402 G HN 1.680 nan 8.290 nan 0.000 0.503 403 A N 0.643 123.440 122.820 -0.038 0.000 2.565 403 A HA 0.555 4.876 4.320 0.001 0.000 0.237 403 A C 0.651 178.215 177.584 -0.034 0.000 1.053 403 A CA 1.478 53.517 52.037 0.003 0.000 0.755 403 A CB 0.090 19.177 19.000 0.145 0.000 0.980 403 A HN 0.962 nan 8.150 nan 0.000 0.506 404 R N 2.761 123.232 120.500 -0.048 0.000 2.500 404 R HA 0.489 4.830 4.340 0.001 0.000 0.299 404 R C -1.883 174.319 176.300 -0.162 0.000 1.038 404 R CA -0.410 55.605 56.100 -0.141 0.000 0.903 404 R CB 1.520 31.698 30.300 -0.203 0.000 1.177 404 R HN 0.522 nan 8.270 nan 0.000 0.455 405 V N 5.492 125.297 119.914 -0.181 0.000 2.407 405 V HA 0.303 4.423 4.120 0.001 0.000 0.278 405 V C -0.326 175.577 176.094 -0.318 0.000 1.037 405 V CA -0.432 61.746 62.300 -0.202 0.000 0.900 405 V CB 1.759 33.506 31.823 -0.127 0.000 0.983 405 V HN 0.475 nan 8.190 nan 0.000 0.459 406 V N 8.486 128.115 119.914 -0.476 0.000 2.304 406 V HA 0.363 4.484 4.120 0.001 0.000 0.278 406 V C -2.231 173.612 176.094 -0.418 0.000 1.018 406 V CA -1.677 60.258 62.300 -0.608 0.000 0.814 406 V CB 1.253 32.343 31.823 -1.221 0.000 1.021 406 V HN 0.730 nan 8.190 nan 0.000 0.440 407 P HA 0.350 nan 4.420 nan 0.000 0.279 407 P C -0.456 176.804 177.300 -0.065 0.000 1.282 407 P CA -0.502 62.528 63.100 -0.116 0.000 0.788 407 P CB 0.830 32.483 31.700 -0.079 0.000 1.139 408 L N -0.215 121.005 121.223 -0.005 0.000 2.334 408 L HA 0.453 4.794 4.340 0.001 0.000 0.277 408 L C 1.292 178.182 176.870 0.032 0.000 1.075 408 L CA -0.217 54.645 54.840 0.037 0.000 0.804 408 L CB 0.116 42.207 42.059 0.053 0.000 1.174 408 L HN 0.720 nan 8.230 nan 0.000 0.438 409 G N 1.742 110.573 108.800 0.052 0.000 2.305 409 G HA2 -0.278 3.683 3.960 0.001 0.000 0.287 409 G HA3 -0.278 3.683 3.960 0.001 0.000 0.287 409 G C 0.227 175.158 174.900 0.052 0.000 1.036 409 G CA 0.507 45.641 45.100 0.056 0.000 0.887 409 G HN 0.743 nan 8.290 nan 0.000 0.505 410 S N -0.614 115.120 115.700 0.056 0.000 2.499 410 S HA 0.721 5.192 4.470 0.001 0.000 0.275 410 S C 0.496 175.161 174.600 0.107 0.000 1.257 410 S CA -0.675 57.565 58.200 0.067 0.000 1.050 410 S CB 1.461 64.696 63.200 0.058 0.000 0.937 410 S HN 0.366 nan 8.310 nan 0.000 0.490 411 M N 2.757 122.402 119.600 0.075 0.000 2.277 411 M HA 0.388 4.869 4.480 0.001 0.000 0.350 411 M C -0.131 176.181 176.300 0.019 0.000 1.180 411 M CA -0.196 55.145 55.300 0.067 0.000 1.103 411 M CB 1.506 34.132 32.600 0.042 0.000 1.577 411 M HN 0.897 nan 8.290 nan 0.000 0.459 412 Q N 1.152 120.922 119.800 -0.051 0.000 2.340 412 Q HA 0.415 4.756 4.340 0.001 0.000 0.276 412 Q C -1.614 174.278 176.000 -0.180 0.000 1.048 412 Q CA -0.568 55.108 55.803 -0.212 0.000 0.832 412 Q CB 2.438 30.860 28.738 -0.527 0.000 1.373 412 Q HN 0.649 nan 8.270 nan 0.000 0.409 413 T N 2.108 116.594 114.554 -0.115 0.000 2.795 413 T HA 0.570 4.921 4.350 0.001 0.000 0.282 413 T C -1.024 173.655 174.700 -0.034 0.000 0.980 413 T CA -0.428 61.663 62.100 -0.016 0.000 1.012 413 T CB 1.112 69.988 68.868 0.015 0.000 0.936 413 T HN 0.354 nan 8.240 nan 0.000 0.457 414 V N 3.102 123.067 119.914 0.085 0.000 2.419 414 V HA 0.308 4.429 4.120 0.001 0.000 0.287 414 V C 0.223 176.519 176.094 0.337 0.000 1.017 414 V CA -0.818 61.553 62.300 0.118 0.000 0.844 414 V CB 1.224 33.028 31.823 -0.032 0.000 1.011 414 V HN 1.113 nan 8.190 nan 0.000 0.429 415 S N 3.867 119.715 115.700 0.246 0.000 3.682 415 S HA -0.200 4.271 4.470 0.001 0.000 0.354 415 S C 1.481 176.291 174.600 0.350 0.000 1.034 415 S CA 1.536 59.895 58.200 0.266 0.000 1.084 415 S CB -1.281 62.083 63.200 0.273 0.000 0.903 415 S HN 2.146 nan 8.310 nan 0.000 0.470 416 G N -0.867 108.080 108.800 0.245 0.000 2.299 416 G HA2 -0.342 3.619 3.960 0.001 0.000 0.237 416 G HA3 -0.342 3.619 3.960 0.001 0.000 0.237 416 G C -0.072 174.894 174.900 0.110 0.000 1.027 416 G CA 0.160 45.349 45.100 0.149 0.000 0.619 416 G HN 0.715 nan 8.290 nan 0.000 0.513 417 Y N 1.598 121.989 120.300 0.151 0.000 2.359 417 Y HA 0.542 5.093 4.550 0.001 0.000 0.334 417 Y C 0.936 176.853 175.900 0.028 0.000 1.058 417 Y CA 0.461 58.618 58.100 0.095 0.000 1.244 417 Y CB 1.675 40.270 38.460 0.225 0.000 1.187 417 Y HN 0.055 nan 8.280 nan 0.000 0.510 418 T N 5.745 120.327 114.554 0.047 0.000 2.756 418 T HA 0.442 4.793 4.350 0.001 0.000 0.290 418 T C -0.739 173.954 174.700 -0.011 0.000 0.985 418 T CA -0.603 61.525 62.100 0.046 0.000 0.955 418 T CB -0.299 68.579 68.868 0.016 0.000 0.930 418 T HN 0.385 nan 8.240 nan 0.000 0.451 419 F N 3.045 122.945 119.950 -0.084 0.000 2.396 419 F HA 0.611 5.139 4.527 0.002 0.000 0.343 419 F C 1.294 177.115 175.800 0.036 0.000 1.104 419 F CA -0.881 57.117 58.000 -0.003 0.000 1.161 419 F CB 0.784 39.791 39.000 0.011 0.000 1.146 419 F HN 0.551 nan 8.300 nan 0.000 0.522 420 R N 1.447 122.081 120.500 0.223 0.000 2.338 420 R HA 0.567 4.908 4.340 0.001 0.000 0.317 420 R C 0.525 176.945 176.300 0.199 0.000 0.968 420 R CA -0.616 55.584 56.100 0.166 0.000 0.849 420 R CB 0.554 30.914 30.300 0.100 0.000 1.128 420 R HN 1.382 nan 8.270 nan 0.000 0.448 421 G N 1.287 110.190 108.800 0.172 0.000 2.225 421 G HA2 -0.165 3.796 3.960 0.001 0.000 0.264 421 G HA3 -0.165 3.796 3.960 0.001 0.000 0.264 421 G C -0.030 174.963 174.900 0.155 0.000 1.060 421 G CA 0.148 45.333 45.100 0.143 0.000 0.833 421 G HN 1.142 nan 8.290 nan 0.000 0.498 422 F N 0.036 119.992 119.950 0.010 0.000 2.589 422 F HA 0.417 4.944 4.527 0.001 0.000 0.352 422 F C 1.869 177.564 175.800 -0.174 0.000 1.168 422 F CA 1.193 59.154 58.000 -0.065 0.000 1.353 422 F CB 0.275 39.224 39.000 -0.085 0.000 1.116 422 F HN 0.429 nan 8.300 nan 0.000 0.608 423 M N 1.176 120.164 119.600 -1.020 0.000 2.966 423 M HA -0.289 4.192 4.480 0.001 0.000 0.199 423 M C 1.146 176.935 176.300 -0.851 0.000 0.610 423 M CA 1.409 56.153 55.300 -0.927 0.000 0.760 423 M CB -1.820 30.380 32.600 -0.667 0.000 2.724 423 M HN 0.646 nan 8.290 nan 0.000 0.289 424 S N -1.174 114.162 115.700 -0.607 0.000 2.512 424 S HA 0.145 4.616 4.470 0.001 0.000 0.216 424 S C 0.768 175.132 174.600 -0.395 0.000 1.006 424 S CA 0.486 58.437 58.200 -0.415 0.000 0.915 424 S CB -0.056 63.109 63.200 -0.058 0.000 0.824 424 S HN 0.630 nan 8.310 nan 0.000 0.497 425 H N -0.039 119.040 119.070 0.015 0.000 3.641 425 H HA -0.124 4.433 4.556 0.001 0.000 0.193 425 H C 0.267 175.643 175.328 0.081 0.000 1.013 425 H CA 1.347 57.420 56.048 0.042 0.000 1.212 425 H CB -2.203 27.556 29.762 -0.006 0.000 1.089 425 H HN 0.617 nan 8.280 nan 0.000 0.339 426 T N -0.995 113.661 114.554 0.169 0.000 2.792 426 T HA 0.370 4.721 4.350 0.001 0.000 0.303 426 T C 0.628 175.426 174.700 0.163 0.000 1.310 426 T CA -0.131 62.071 62.100 0.169 0.000 1.007 426 T CB 1.392 70.371 68.868 0.185 0.000 1.335 426 T HN 0.085 nan 8.240 nan 0.000 0.504 427 N N 1.401 120.186 118.700 0.142 0.000 2.376 427 N HA 0.116 4.856 4.740 0.001 0.000 0.177 427 N C -0.208 175.373 175.510 0.119 0.000 1.024 427 N CA 0.601 53.727 53.050 0.127 0.000 0.893 427 N CB -0.111 38.435 38.487 0.098 0.000 0.980 427 N HN 0.542 nan 8.380 nan 0.000 0.439 428 N N -0.229 118.546 118.700 0.125 0.000 2.727 428 N HA 0.084 4.824 4.740 0.001 0.000 0.252 428 N C -1.561 174.035 175.510 0.143 0.000 1.283 428 N CA -0.415 52.703 53.050 0.113 0.000 0.782 428 N CB 0.810 39.337 38.487 0.066 0.000 1.199 428 N HN 0.060 nan 8.380 nan 0.000 0.520 429 Y N 2.027 122.370 120.300 0.072 0.000 2.346 429 Y HA 0.252 4.803 4.550 0.001 0.000 0.330 429 Y C -1.252 174.691 175.900 0.073 0.000 1.178 429 Y CA -1.445 56.703 58.100 0.080 0.000 1.331 429 Y CB 0.823 39.361 38.460 0.130 0.000 1.253 429 Y HN 0.411 nan 8.280 nan 0.000 0.529 430 P HA -0.201 nan 4.420 nan 0.000 0.217 430 P C -0.308 176.957 177.300 -0.059 0.000 1.158 430 P CA 2.153 65.082 63.100 -0.285 0.000 0.887 430 P CB -0.015 31.406 31.700 -0.465 0.000 0.792 431 C N -5.017 114.333 119.300 0.083 0.000 3.213 431 C HA 0.872 5.333 4.460 0.001 0.000 0.319 431 C C -0.183 175.012 174.990 0.342 0.000 1.386 431 C CA -1.310 57.822 59.018 0.191 0.000 1.494 431 C CB 1.092 28.928 27.740 0.161 0.000 1.905 431 C HN 0.294 nan 8.230 nan 0.000 0.456 432 A N 0.455 123.404 122.820 0.215 0.000 2.322 432 A HA 0.825 5.145 4.320 0.001 0.000 0.269 432 A C -0.749 176.975 177.584 0.232 0.000 1.094 432 A CA -0.209 51.914 52.037 0.144 0.000 0.807 432 A CB 0.119 19.142 19.000 0.038 0.000 1.047 432 A HN 1.896 nan 8.150 nan 0.000 0.487 433 Y N -0.975 119.345 120.300 0.033 0.000 2.638 433 Y HA 0.696 5.247 4.550 0.002 0.000 0.335 433 Y C -1.452 174.445 175.900 -0.005 0.000 1.155 433 Y CA -1.567 56.549 58.100 0.027 0.000 1.046 433 Y CB 1.164 39.650 38.460 0.042 0.000 1.303 433 Y HN 0.641 nan 8.280 nan 0.000 0.460 434 L N 2.465 123.794 121.223 0.176 0.000 2.333 434 L HA 0.568 4.909 4.340 0.001 0.000 0.280 434 L C -1.389 175.592 176.870 0.184 0.000 1.004 434 L CA -0.368 54.529 54.840 0.095 0.000 0.820 434 L CB 1.605 43.723 42.059 0.098 0.000 1.247 434 L HN 0.834 nan 8.230 nan 0.000 0.416 435 N N 3.207 121.979 118.700 0.119 0.000 2.498 435 N HA 0.824 5.565 4.740 0.001 0.000 0.287 435 N C -1.146 174.406 175.510 0.070 0.000 1.097 435 N CA -0.184 52.955 53.050 0.149 0.000 0.973 435 N CB 1.399 39.974 38.487 0.147 0.000 1.153 435 N HN 0.798 nan 8.380 nan 0.000 0.472 436 A N 0.871 123.716 122.820 0.043 0.000 2.547 436 A HA 0.804 5.125 4.320 0.001 0.000 0.297 436 A C -1.581 175.981 177.584 -0.038 0.000 1.056 436 A CA -0.558 51.406 52.037 -0.122 0.000 0.688 436 A CB 1.314 20.131 19.000 -0.305 0.000 1.282 436 A HN 0.662 nan 8.150 nan 0.000 0.400 437 A N 0.403 123.185 122.820 -0.063 0.000 2.498 437 A HA 0.837 5.157 4.320 0.001 0.000 0.298 437 A C -0.201 177.394 177.584 0.019 0.000 1.075 437 A CA 0.035 52.092 52.037 0.035 0.000 0.714 437 A CB 1.567 20.589 19.000 0.037 0.000 1.299 437 A HN 1.895 nan 8.150 nan 0.000 0.407 438 S N 1.044 116.822 115.700 0.130 0.000 2.543 438 S HA 0.583 5.054 4.470 0.001 0.000 0.299 438 S C 0.048 174.686 174.600 0.063 0.000 1.125 438 S CA 0.146 58.413 58.200 0.111 0.000 1.098 438 S CB -0.550 62.786 63.200 0.226 0.000 1.063 438 S HN 1.639 nan 8.310 nan 0.000 0.493 439 A N 4.735 127.555 122.820 -0.000 0.000 2.312 439 A HA 0.607 4.928 4.320 0.001 0.000 0.328 439 A C 0.263 177.823 177.584 -0.040 0.000 1.158 439 A CA -0.883 51.135 52.037 -0.031 0.000 0.821 439 A CB 0.416 19.364 19.000 -0.086 0.000 1.170 439 A HN 0.963 nan 8.150 nan 0.000 0.490 440 I N 1.304 121.837 120.570 -0.062 0.000 2.996 440 I HA 0.158 4.329 4.170 0.001 0.000 0.311 440 I C 1.342 177.422 176.117 -0.061 0.000 1.219 440 I CA 2.312 63.557 61.300 -0.091 0.000 1.452 440 I CB 0.412 38.323 38.000 -0.148 0.000 1.319 440 I HN 1.317 nan 8.210 nan 0.000 0.564 441 G N 5.487 114.253 108.800 -0.056 0.000 2.213 441 G HA2 -0.324 3.637 3.960 0.001 0.000 0.236 441 G HA3 -0.324 3.637 3.960 0.001 0.000 0.236 441 G C 0.387 175.279 174.900 -0.014 0.000 0.991 441 G CA 0.194 45.277 45.100 -0.028 0.000 0.629 441 G HN 0.673 nan 8.290 nan 0.000 0.517 442 M N 1.629 121.222 119.600 -0.012 0.000 2.238 442 M HA 0.489 4.970 4.480 0.001 0.000 0.350 442 M C 0.129 176.436 176.300 0.012 0.000 1.321 442 M CA 0.187 55.490 55.300 0.004 0.000 1.097 442 M CB 0.398 33.004 32.600 0.009 0.000 1.713 442 M HN -0.004 nan 8.290 nan 0.000 0.455 443 K N 4.250 124.662 120.400 0.020 0.000 2.185 443 K HA 0.255 4.576 4.320 0.001 0.000 0.240 443 K C 0.375 176.998 176.600 0.038 0.000 0.983 443 K CA -0.517 55.781 56.287 0.018 0.000 0.873 443 K CB 1.426 33.934 32.500 0.013 0.000 1.118 443 K HN 0.901 nan 8.250 nan 0.000 0.441 444 M N 1.203 120.810 119.600 0.012 0.000 2.106 444 M HA -0.282 4.198 4.480 0.001 0.000 0.259 444 M C 2.045 178.398 176.300 0.090 0.000 1.068 444 M CA 1.889 57.200 55.300 0.018 0.000 1.100 444 M CB -0.086 32.452 32.600 -0.105 0.000 1.351 444 M HN 0.625 nan 8.290 nan 0.000 0.404 445 Q N -0.107 119.728 119.800 0.058 0.000 2.248 445 Q HA -0.264 4.077 4.340 0.001 0.000 0.208 445 Q C 1.197 177.254 176.000 0.095 0.000 0.984 445 Q CA 2.050 57.896 55.803 0.071 0.000 0.875 445 Q CB -0.285 28.480 28.738 0.045 0.000 0.910 445 Q HN 0.607 nan 8.270 nan 0.000 0.433 446 D N -0.315 120.140 120.400 0.092 0.000 2.097 446 D HA -0.127 4.514 4.640 0.001 0.000 0.197 446 D C 2.020 178.409 176.300 0.147 0.000 0.984 446 D CA 1.395 55.452 54.000 0.096 0.000 0.826 446 D CB -0.041 40.794 40.800 0.058 0.000 0.973 446 D HN 0.164 nan 8.370 nan 0.000 0.460 447 V N 1.781 121.802 119.914 0.178 0.000 2.270 447 V HA -0.211 3.910 4.120 0.001 0.000 0.245 447 V C 2.012 178.250 176.094 0.239 0.000 1.043 447 V CA 1.684 64.120 62.300 0.228 0.000 1.014 447 V CB -0.471 31.508 31.823 0.259 0.000 0.645 447 V HN 0.040 nan 8.190 nan 0.000 0.447 448 D N 0.234 120.769 120.400 0.225 0.000 2.106 448 D HA -0.170 4.471 4.640 0.001 0.000 0.191 448 D C 1.971 178.339 176.300 0.113 0.000 0.997 448 D CA 1.334 55.433 54.000 0.165 0.000 0.834 448 D CB -0.332 40.562 40.800 0.156 0.000 0.956 448 D HN 0.249 nan 8.370 nan 0.000 0.448 449 L N -0.078 121.218 121.223 0.121 0.000 2.131 449 L HA -0.087 4.254 4.340 0.001 0.000 0.210 449 L C 2.096 179.036 176.870 0.117 0.000 1.092 449 L CA 0.889 55.787 54.840 0.097 0.000 0.759 449 L CB -0.762 41.353 42.059 0.093 0.000 0.903 449 L HN 0.014 nan 8.230 nan 0.000 0.435 450 F N -0.093 119.868 119.950 0.018 0.000 2.084 450 F HA -0.185 4.342 4.527 0.001 0.000 0.296 450 F C 2.332 178.124 175.800 -0.012 0.000 1.111 450 F CA 1.387 59.390 58.000 0.005 0.000 1.224 450 F CB -0.188 38.815 39.000 0.005 0.000 0.991 450 F HN -0.078 nan 8.300 nan 0.000 0.471 451 I N 1.013 121.472 120.570 -0.185 0.000 2.163 451 I HA -0.305 3.866 4.170 0.001 0.000 0.243 451 I C 2.459 178.441 176.117 -0.226 0.000 1.085 451 I CA 1.589 62.713 61.300 -0.294 0.000 1.347 451 I CB -1.390 36.547 38.000 -0.105 0.000 1.044 451 I HN 0.267 nan 8.210 nan 0.000 0.408 452 K N 1.251 121.587 120.400 -0.106 0.000 2.009 452 K HA -0.190 4.130 4.320 0.001 0.000 0.210 452 K C 2.223 178.762 176.600 -0.103 0.000 1.049 452 K CA 1.656 57.901 56.287 -0.070 0.000 0.929 452 K CB -0.075 32.414 32.500 -0.017 0.000 0.714 452 K HN 0.212 nan 8.250 nan 0.000 0.440 453 R N 0.272 120.706 120.500 -0.110 0.000 2.237 453 R HA -0.094 4.247 4.340 0.001 0.000 0.219 453 R C 2.169 178.368 176.300 -0.169 0.000 1.080 453 R CA 0.554 56.596 56.100 -0.097 0.000 0.995 453 R CB -0.148 30.130 30.300 -0.036 0.000 0.875 453 R HN 0.207 nan 8.270 nan 0.000 0.462 454 L N 0.962 121.994 121.223 -0.318 0.000 2.102 454 L HA -0.054 4.287 4.340 0.001 0.000 0.202 454 L C 1.728 178.418 176.870 -0.301 0.000 1.076 454 L CA 1.845 56.457 54.840 -0.379 0.000 0.761 454 L CB -0.648 41.015 42.059 -0.660 0.000 0.921 454 L HN -0.027 nan 8.230 nan 0.000 0.444 455 D N -0.026 120.227 120.400 -0.245 0.000 2.126 455 D HA -0.309 4.331 4.640 0.001 0.000 0.190 455 D C 2.403 178.672 176.300 -0.052 0.000 1.001 455 D CA 1.882 55.809 54.000 -0.122 0.000 0.841 455 D CB -0.107 40.682 40.800 -0.018 0.000 0.949 455 D HN 0.345 nan 8.370 nan 0.000 0.446 456 R N -0.452 120.017 120.500 -0.053 0.000 2.091 456 R HA -0.114 4.227 4.340 0.001 0.000 0.238 456 R C 2.500 178.778 176.300 -0.036 0.000 1.136 456 R CA 1.756 57.842 56.100 -0.024 0.000 0.959 456 R CB -0.775 29.510 30.300 -0.026 0.000 0.856 456 R HN 0.264 nan 8.270 nan 0.000 0.437 457 C N 0.484 119.737 119.300 -0.079 0.000 2.425 457 C HA -0.033 4.428 4.460 0.001 0.000 0.277 457 C C 2.563 177.505 174.990 -0.081 0.000 1.280 457 C CA 0.558 59.531 59.018 -0.075 0.000 1.744 457 C CB -0.868 26.816 27.740 -0.093 0.000 1.989 457 C HN 0.523 nan 8.230 nan 0.000 0.491 458 L N 0.229 121.362 121.223 -0.149 0.000 2.023 458 L HA -0.116 4.224 4.340 0.001 0.000 0.205 458 L C 2.617 179.520 176.870 0.056 0.000 1.073 458 L CA 1.439 56.183 54.840 -0.160 0.000 0.745 458 L CB -0.670 41.002 42.059 -0.646 0.000 0.900 458 L HN 0.297 nan 8.230 nan 0.000 0.435 459 K N 0.369 120.853 120.400 0.140 0.000 2.032 459 K HA -0.281 4.040 4.320 0.001 0.000 0.218 459 K C 2.166 178.810 176.600 0.072 0.000 1.054 459 K CA 1.867 58.242 56.287 0.147 0.000 0.941 459 K CB -0.513 32.052 32.500 0.109 0.000 0.720 459 K HN 0.320 nan 8.250 nan 0.000 0.449 460 A N 0.939 123.781 122.820 0.037 0.000 1.997 460 A HA -0.190 4.131 4.320 0.001 0.000 0.221 460 A C 2.360 179.957 177.584 0.021 0.000 1.172 460 A CA 2.036 54.085 52.037 0.020 0.000 0.645 460 A CB -0.773 18.231 19.000 0.006 0.000 0.813 460 A HN 0.139 nan 8.150 nan 0.000 0.454 461 V N 0.913 120.842 119.914 0.024 0.000 2.323 461 V HA -0.174 3.947 4.120 0.001 0.000 0.244 461 V C 1.719 177.832 176.094 0.032 0.000 1.041 461 V CA 1.633 63.946 62.300 0.023 0.000 1.025 461 V CB -0.910 30.922 31.823 0.016 0.000 0.656 461 V HN 0.795 nan 8.190 nan 0.000 0.451 462 R N 1.459 121.988 120.500 0.049 0.000 4.154 462 R HA 0.522 4.863 4.340 0.001 0.000 0.186 462 R C -0.166 176.152 176.300 0.030 0.000 1.750 462 R CA 0.478 56.603 56.100 0.042 0.000 1.431 462 R CB -0.593 29.740 30.300 0.054 0.000 1.383 462 R HN 0.397 nan 8.270 nan 0.000 0.788 463 K N 0.000 120.413 120.400 0.022 0.000 2.780 463 K HA 0.000 4.321 4.320 0.001 0.000 0.191 463 K CA 0.000 56.296 56.287 0.016 0.000 0.838 463 K CB 0.000 32.510 32.500 0.016 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543