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 3al4_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETPSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADTYVF DATA SEQUENCE VGSSRYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.299 176.300 -0.002 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 7 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 8 T N -0.531 114.022 114.554 -0.003 0.000 2.893 8 T HA 0.763 5.113 4.350 0.000 0.000 0.291 8 T C -1.265 173.434 174.700 -0.003 0.000 1.028 8 T CA -0.838 61.260 62.100 -0.003 0.000 0.995 8 T CB 1.534 70.399 68.868 -0.005 0.000 1.051 8 T HN 0.185 nan 8.240 nan 0.000 0.470 9 L N 3.683 124.904 121.223 -0.002 0.000 2.485 9 L HA 0.657 4.997 4.340 0.000 0.000 0.260 9 L C -0.732 176.138 176.870 -0.001 0.000 0.998 9 L CA -0.356 54.484 54.840 -0.001 0.000 0.883 9 L CB 0.059 42.119 42.059 0.001 0.000 1.196 9 L HN 1.061 nan 8.230 nan 0.000 0.443 10 C N 3.077 122.375 119.300 -0.004 0.000 2.768 10 C HA 0.809 5.269 4.460 0.000 0.000 0.411 10 C C -0.069 174.919 174.990 -0.003 0.000 1.793 10 C CA -0.972 58.043 59.018 -0.005 0.000 1.747 10 C CB 1.468 29.199 27.740 -0.014 0.000 2.128 10 C HN 0.792 nan 8.230 nan 0.000 0.472 11 I N -0.546 120.021 120.570 -0.005 0.000 2.841 11 I HA 0.708 4.878 4.170 0.000 0.000 0.298 11 I C -0.069 176.041 176.117 -0.012 0.000 1.304 11 I CA 0.555 61.858 61.300 0.006 0.000 1.019 11 I CB 1.985 40.002 38.000 0.029 0.000 1.282 11 I HN 0.969 nan 8.210 nan 0.000 0.432 12 G N 3.459 112.250 108.800 -0.016 0.000 2.578 12 G HA2 0.461 4.421 3.960 0.000 0.000 0.302 12 G HA3 0.461 4.421 3.960 0.000 0.000 0.302 12 G C -1.764 173.143 174.900 0.011 0.000 1.243 12 G CA -0.155 44.868 45.100 -0.128 0.000 0.843 12 G HN 0.614 nan 8.290 nan 0.000 0.486 13 Y N -1.576 118.754 120.300 0.050 0.000 3.224 13 Y HA 0.847 5.397 4.550 0.000 0.000 0.301 13 Y C -0.028 175.952 175.900 0.133 0.000 1.663 13 Y CA -1.121 57.028 58.100 0.083 0.000 0.995 13 Y CB 0.630 39.135 38.460 0.075 0.000 1.381 13 Y HN 0.708 nan 8.280 nan 0.000 0.643 14 H N 0.239 119.470 119.070 0.269 0.000 2.622 14 H HA 0.829 5.385 4.556 0.000 0.000 0.363 14 H C -1.349 174.076 175.328 0.162 0.000 1.151 14 H CA -0.416 55.726 56.048 0.157 0.000 1.184 14 H CB 1.833 31.686 29.762 0.151 0.000 1.643 14 H HN 0.985 nan 8.280 nan 0.000 0.531 15 A N 3.312 125.907 122.820 -0.375 0.000 2.599 15 A HA 0.622 4.942 4.320 0.000 0.000 0.290 15 A C -1.366 176.022 177.584 -0.326 0.000 1.101 15 A CA -0.388 51.522 52.037 -0.213 0.000 0.674 15 A CB 1.546 20.500 19.000 -0.078 0.000 1.277 15 A HN 1.001 nan 8.150 nan 0.000 0.419 16 N N -1.232 117.366 118.700 -0.171 0.000 3.441 16 N HA 0.207 4.947 4.740 0.000 0.000 0.313 16 N C -0.713 174.745 175.510 -0.087 0.000 1.526 16 N CA -0.109 52.858 53.050 -0.139 0.000 0.871 16 N CB -0.109 38.297 38.487 -0.135 0.000 1.779 16 N HN 0.500 nan 8.380 nan 0.000 0.529 17 N N -1.304 117.353 118.700 -0.071 0.000 2.362 17 N HA 0.123 4.863 4.740 0.000 0.000 0.211 17 N C -0.485 174.991 175.510 -0.057 0.000 1.170 17 N CA -0.293 52.726 53.050 -0.052 0.000 0.828 17 N CB -0.114 38.350 38.487 -0.038 0.000 1.034 17 N HN 0.486 nan 8.380 nan 0.000 0.475 18 S N -0.266 115.386 115.700 -0.079 0.000 2.576 18 S HA 0.257 4.727 4.470 0.000 0.000 0.276 18 S C 1.015 175.582 174.600 -0.055 0.000 1.339 18 S CA 0.067 58.215 58.200 -0.086 0.000 1.039 18 S CB 0.467 63.581 63.200 -0.143 0.000 0.902 18 S HN 0.548 nan 8.310 nan 0.000 0.516 19 T N 0.041 114.569 114.554 -0.044 0.000 3.087 19 T HA 0.240 4.591 4.350 0.000 0.000 0.283 19 T C -0.391 174.296 174.700 -0.023 0.000 0.956 19 T CA -0.459 61.624 62.100 -0.028 0.000 0.894 19 T CB -0.219 68.635 68.868 -0.023 0.000 1.160 19 T HN 0.496 nan 8.240 nan 0.000 0.532 20 D N 4.107 124.491 120.400 -0.028 0.000 2.583 20 D HA 0.238 4.878 4.640 0.000 0.000 0.232 20 D C 0.414 176.708 176.300 -0.011 0.000 1.128 20 D CA 0.992 54.981 54.000 -0.017 0.000 0.859 20 D CB 0.991 41.780 40.800 -0.018 0.000 1.169 20 D HN 0.607 nan 8.370 nan 0.000 0.481 21 T N -1.409 113.142 114.554 -0.006 0.000 2.861 21 T HA 0.642 4.992 4.350 0.000 0.000 0.287 21 T C -0.004 174.695 174.700 -0.002 0.000 1.003 21 T CA -0.978 61.119 62.100 -0.004 0.000 0.977 21 T CB 1.442 70.307 68.868 -0.006 0.000 0.996 21 T HN 0.211 nan 8.240 nan 0.000 0.448 22 V N -0.956 118.958 119.914 -0.001 0.000 3.126 22 V HA 0.875 4.995 4.120 0.000 0.000 0.314 22 V C -1.472 174.619 176.094 -0.006 0.000 1.138 22 V CA -1.028 61.271 62.300 -0.001 0.000 1.034 22 V CB 2.094 33.919 31.823 0.004 0.000 1.075 22 V HN 0.851 nan 8.190 nan 0.000 0.442 23 D N 1.107 121.501 120.400 -0.009 0.000 2.269 23 D HA 0.759 5.399 4.640 0.000 0.000 0.244 23 D C 0.095 176.388 176.300 -0.012 0.000 0.992 23 D CA 0.115 54.108 54.000 -0.012 0.000 0.894 23 D CB 2.076 42.866 40.800 -0.017 0.000 1.248 23 D HN 1.137 nan 8.370 nan 0.000 0.468 24 T N -3.111 111.436 114.554 -0.012 0.000 2.807 24 T HA 0.379 4.729 4.350 0.000 0.000 0.277 24 T C 1.169 175.861 174.700 -0.015 0.000 1.006 24 T CA -0.666 61.426 62.100 -0.013 0.000 1.006 24 T CB 0.499 69.361 68.868 -0.011 0.000 1.274 24 T HN -0.023 nan 8.240 nan 0.000 0.569 25 V N 0.896 120.802 119.914 -0.014 0.000 2.407 25 V HA -0.043 4.078 4.120 0.000 0.000 0.248 25 V C 2.430 178.516 176.094 -0.013 0.000 1.055 25 V CA 1.584 63.876 62.300 -0.015 0.000 1.049 25 V CB -1.248 30.567 31.823 -0.013 0.000 0.662 25 V HN 0.722 nan 8.190 nan 0.000 0.455 26 L N -1.162 120.054 121.223 -0.012 0.000 2.416 26 L HA 0.317 4.657 4.340 0.000 0.000 0.216 26 L C 0.954 177.818 176.870 -0.010 0.000 1.098 26 L CA 0.513 55.347 54.840 -0.011 0.000 0.840 26 L CB 0.122 42.175 42.059 -0.010 0.000 0.981 26 L HN 0.349 nan 8.230 nan 0.000 0.462 27 E N 0.180 120.373 120.200 -0.010 0.000 2.331 27 E HA 0.381 4.731 4.350 0.000 0.000 0.275 27 E C -1.164 175.430 176.600 -0.010 0.000 0.895 27 E CA -0.617 55.777 56.400 -0.009 0.000 0.753 27 E CB 2.329 32.024 29.700 -0.008 0.000 1.216 27 E HN -0.060 nan 8.360 nan 0.000 0.434 28 K N 1.806 122.200 120.400 -0.010 0.000 2.123 28 K HA 0.366 4.686 4.320 0.000 0.000 0.248 28 K C -0.520 176.075 176.600 -0.009 0.000 0.969 28 K CA -0.810 55.471 56.287 -0.010 0.000 0.882 28 K CB 0.858 33.352 32.500 -0.011 0.000 1.080 28 K HN 0.523 nan 8.250 nan 0.000 0.441 29 N N 0.699 119.393 118.700 -0.009 0.000 2.678 29 N HA -0.173 4.567 4.740 0.000 0.000 0.268 29 N C -1.213 174.294 175.510 -0.006 0.000 1.010 29 N CA 0.440 53.485 53.050 -0.007 0.000 0.784 29 N CB -0.797 37.686 38.487 -0.008 0.000 0.905 29 N HN 0.170 nan 8.380 nan 0.000 0.552 30 V N 1.508 121.419 119.914 -0.005 0.000 2.364 30 V HA 0.142 4.262 4.120 0.000 0.000 0.272 30 V C 0.908 177.001 176.094 -0.001 0.000 1.036 30 V CA -0.446 61.853 62.300 -0.003 0.000 0.880 30 V CB 1.726 33.547 31.823 -0.004 0.000 0.991 30 V HN 0.228 nan 8.190 nan 0.000 0.460 31 T N 5.760 120.314 114.554 -0.001 0.000 2.799 31 T HA 0.351 4.702 4.350 0.000 0.000 0.296 31 T C 0.052 174.754 174.700 0.003 0.000 0.947 31 T CA -0.046 62.053 62.100 -0.002 0.000 1.141 31 T CB 0.678 69.543 68.868 -0.005 0.000 0.891 31 T HN 0.669 nan 8.240 nan 0.000 0.533 32 V N 1.411 121.327 119.914 0.003 0.000 2.881 32 V HA 0.603 4.723 4.120 0.000 0.000 0.316 32 V C 1.373 177.468 176.094 0.002 0.000 1.070 32 V CA -0.563 61.748 62.300 0.018 0.000 0.976 32 V CB 1.233 33.075 31.823 0.032 0.000 1.038 32 V HN 0.859 nan 8.190 nan 0.000 0.446 33 T N -0.350 114.230 114.554 0.043 0.000 2.777 33 T HA 0.026 4.376 4.350 0.000 0.000 0.266 33 T C 0.567 175.072 174.700 -0.325 0.000 1.040 33 T CA 1.558 63.638 62.100 -0.034 0.000 1.141 33 T CB -0.523 68.501 68.868 0.260 0.000 0.868 33 T HN 0.902 nan 8.240 nan 0.000 0.444 34 H N -0.140 118.962 119.070 0.053 0.000 2.980 34 H HA 0.735 5.291 4.556 0.000 0.000 0.367 34 H C -0.500 174.843 175.328 0.025 0.000 1.206 34 H CA -0.346 55.725 56.048 0.039 0.000 1.126 34 H CB 2.203 31.989 29.762 0.039 0.000 1.838 34 H HN 0.465 nan 8.280 nan 0.000 0.552 35 S N -0.163 115.621 115.700 0.140 0.000 2.669 35 S HA 0.682 5.152 4.470 0.000 0.000 0.266 35 S C -1.298 173.341 174.600 0.065 0.000 1.149 35 S CA -0.342 57.908 58.200 0.082 0.000 0.842 35 S CB 0.812 64.043 63.200 0.051 0.000 1.160 35 S HN 1.065 nan 8.310 nan 0.000 0.487 36 V N -1.254 118.689 119.914 0.048 0.000 3.114 36 V HA 0.700 4.820 4.120 0.000 0.000 0.308 36 V C -1.101 175.016 176.094 0.039 0.000 1.168 36 V CA -0.878 61.447 62.300 0.041 0.000 1.015 36 V CB 1.639 33.485 31.823 0.037 0.000 1.050 36 V HN 1.108 nan 8.190 nan 0.000 0.433 37 N N 1.487 120.209 118.700 0.037 0.000 2.422 37 N HA 0.513 5.253 4.740 0.000 0.000 0.266 37 N C 0.347 175.892 175.510 0.058 0.000 1.007 37 N CA -0.703 52.373 53.050 0.043 0.000 0.941 37 N CB 1.512 40.020 38.487 0.036 0.000 1.115 37 N HN 0.808 nan 8.380 nan 0.000 0.492 38 L N 2.890 124.164 121.223 0.085 0.000 2.558 38 L HA 0.160 4.500 4.340 0.000 0.000 0.225 38 L C 0.161 177.140 176.870 0.182 0.000 1.128 38 L CA 0.138 55.058 54.840 0.134 0.000 0.868 38 L CB 0.103 42.286 42.059 0.207 0.000 1.006 38 L HN 0.512 nan 8.230 nan 0.000 0.454 39 L N 0.624 121.926 121.223 0.133 0.000 2.272 39 L HA 0.352 4.693 4.340 0.000 0.000 0.289 39 L C -0.044 176.879 176.870 0.088 0.000 1.032 39 L CA -0.289 54.629 54.840 0.130 0.000 0.810 39 L CB 1.100 43.205 42.059 0.075 0.000 1.205 39 L HN -0.119 nan 8.230 nan 0.000 0.422 40 E N 2.677 122.933 120.200 0.094 0.000 2.259 40 E HA 0.303 4.653 4.350 0.000 0.000 0.281 40 E C -0.835 175.816 176.600 0.084 0.000 1.037 40 E CA 0.010 56.455 56.400 0.074 0.000 0.854 40 E CB 0.765 30.506 29.700 0.068 0.000 1.051 40 E HN 0.618 nan 8.360 nan 0.000 0.409 41 D N 3.261 123.705 120.400 0.074 0.000 2.785 41 D HA 0.188 4.828 4.640 0.000 0.000 0.324 41 D C -0.676 175.677 176.300 0.089 0.000 1.523 41 D CA -0.440 53.612 54.000 0.087 0.000 0.789 41 D CB -0.137 40.701 40.800 0.063 0.000 1.171 41 D HN 0.183 nan 8.370 nan 0.000 0.447 42 K N 0.629 121.081 120.400 0.087 0.000 2.652 42 K HA 0.316 4.636 4.320 0.000 0.000 0.249 42 K C -1.385 175.251 176.600 0.060 0.000 0.986 42 K CA -0.588 55.721 56.287 0.037 0.000 0.867 42 K CB 1.270 33.766 32.500 -0.007 0.000 1.201 42 K HN 0.345 nan 8.250 nan 0.000 0.450 43 H N -0.090 118.984 119.070 0.006 0.000 2.567 43 H HA 0.292 4.848 4.556 -0.000 0.000 0.345 43 H C 0.401 175.715 175.328 -0.023 0.000 1.169 43 H CA -0.880 55.164 56.048 -0.007 0.000 1.227 43 H CB 1.057 30.816 29.762 -0.006 0.000 1.607 43 H HN 0.604 nan 8.280 nan 0.000 0.534 44 N N 0.799 119.496 118.700 -0.006 0.000 2.461 44 N HA 0.036 4.776 4.740 0.000 0.000 0.188 44 N C 0.763 176.231 175.510 -0.070 0.000 1.134 44 N CA 0.080 53.080 53.050 -0.083 0.000 0.878 44 N CB 0.158 38.605 38.487 -0.066 0.000 0.972 44 N HN 0.993 nan 8.380 nan 0.000 0.456 45 G N 0.767 109.647 108.800 0.133 0.000 2.225 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.267 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.267 45 G C -0.451 174.475 174.900 0.042 0.000 1.024 45 G CA 0.421 45.636 45.100 0.192 0.000 0.784 45 G HN 0.499 nan 8.290 nan 0.000 0.507 46 K N -0.605 119.795 120.400 -0.000 0.000 2.427 46 K HA 0.521 4.841 4.320 0.000 0.000 0.252 46 K C 0.661 177.283 176.600 0.037 0.000 0.931 46 K CA -1.060 55.198 56.287 -0.048 0.000 0.793 46 K CB 1.694 34.021 32.500 -0.289 0.000 1.211 46 K HN 0.034 nan 8.250 nan 0.000 0.426 47 L N 3.373 124.652 121.223 0.093 0.000 2.544 47 L HA 0.089 4.429 4.340 0.000 0.000 0.240 47 L C -0.013 176.961 176.870 0.174 0.000 1.421 47 L CA -0.427 54.498 54.840 0.140 0.000 1.206 47 L CB -1.150 41.014 42.059 0.174 0.000 1.463 47 L HN 0.638 nan 8.230 nan 0.000 0.437 48 c N 1.037 119.712 118.600 0.125 0.000 2.775 48 c HA 0.069 4.639 4.570 0.000 0.000 0.391 48 c C 1.282 175.479 174.090 0.177 0.000 1.295 48 c CA -0.625 55.779 56.329 0.125 0.000 2.119 48 c CB 0.009 42.562 42.510 0.071 0.000 2.705 48 c HN 0.613 nan 8.230 nan 0.000 0.710 49 K N 0.766 121.253 120.400 0.145 0.000 2.102 49 K HA 0.425 4.745 4.320 0.000 0.000 0.244 49 K C 0.522 177.224 176.600 0.169 0.000 1.021 49 K CA -0.653 55.739 56.287 0.175 0.000 0.913 49 K CB 0.534 33.090 32.500 0.094 0.000 1.062 49 K HN 0.483 nan 8.250 nan 0.000 0.485 50 L N 0.150 121.491 121.223 0.196 0.000 2.117 50 L HA 0.064 4.404 4.340 0.000 0.000 0.200 50 L C 2.483 179.396 176.870 0.071 0.000 1.110 50 L CA 0.772 55.688 54.840 0.126 0.000 0.774 50 L CB -0.115 42.032 42.059 0.147 0.000 0.934 50 L HN 0.548 nan 8.230 nan 0.000 0.456 51 R N -0.865 119.674 120.500 0.065 0.000 2.005 51 R HA 0.141 4.481 4.340 0.000 0.000 0.213 51 R C 1.297 177.620 176.300 0.038 0.000 1.308 51 R CA 1.126 57.250 56.100 0.040 0.000 1.022 51 R CB -0.408 29.915 30.300 0.037 0.000 0.883 51 R HN 0.366 nan 8.270 nan 0.000 0.470 52 G N 0.252 109.075 108.800 0.038 0.000 4.162 52 G HA2 0.204 4.164 3.960 0.000 0.000 0.252 52 G HA3 0.204 4.164 3.960 0.000 0.000 0.252 52 G C -0.363 174.559 174.900 0.037 0.000 1.064 52 G CA -0.241 44.880 45.100 0.035 0.000 0.850 52 G HN -0.004 nan 8.290 nan 0.000 0.454 53 V N 1.601 121.542 119.914 0.044 0.000 2.567 53 V HA 0.724 4.844 4.120 0.000 0.000 0.289 53 V C 0.723 176.844 176.094 0.045 0.000 1.049 53 V CA -0.644 61.681 62.300 0.041 0.000 0.969 53 V CB 1.305 33.150 31.823 0.037 0.000 0.995 53 V HN 0.374 nan 8.190 nan 0.000 0.471 54 A N 6.927 129.760 122.820 0.021 0.000 2.322 54 A HA 0.742 5.062 4.320 0.000 0.000 0.269 54 A C -2.265 175.251 177.584 -0.113 0.000 1.094 54 A CA -1.532 50.489 52.037 -0.027 0.000 0.807 54 A CB 0.221 19.201 19.000 -0.033 0.000 1.047 54 A HN 0.673 nan 8.150 nan 0.000 0.487 55 P HA 0.213 nan 4.420 nan 0.000 0.274 55 P C -0.785 176.245 177.300 -0.451 0.000 1.231 55 P CA -0.327 62.359 63.100 -0.689 0.000 0.790 55 P CB 0.700 31.670 31.700 -1.216 0.000 0.951 56 L N 3.287 124.149 121.223 -0.601 0.000 2.282 56 L HA 0.249 4.589 4.340 0.000 0.000 0.287 56 L C 0.081 176.551 176.870 -0.667 0.000 1.075 56 L CA -0.267 54.103 54.840 -0.782 0.000 0.839 56 L CB -0.878 40.210 42.059 -1.618 0.000 1.219 56 L HN 0.400 nan 8.230 nan 0.000 0.434 57 H N 5.113 123.865 119.070 -0.531 0.000 2.562 57 H HA 0.170 4.726 4.556 -0.000 0.000 0.314 57 H C 0.166 175.234 175.328 -0.432 0.000 1.079 57 H CA -0.383 55.420 56.048 -0.408 0.000 1.349 57 H CB 1.628 31.225 29.762 -0.274 0.000 1.432 57 H HN 0.614 nan 8.280 nan 0.000 0.479 58 L N 4.564 125.427 121.223 -0.600 0.000 2.529 58 L HA 0.108 4.448 4.340 0.000 0.000 0.223 58 L C 1.913 178.643 176.870 -0.233 0.000 1.113 58 L CA 1.267 55.841 54.840 -0.443 0.000 0.861 58 L CB -0.695 41.090 42.059 -0.456 0.000 1.012 58 L HN 1.124 nan 8.230 nan 0.000 0.461 59 G N 0.338 109.020 108.800 -0.196 0.000 2.601 59 G HA2 -0.508 3.452 3.960 0.000 0.000 0.306 59 G HA3 -0.508 3.452 3.960 0.000 0.000 0.306 59 G C 1.210 176.088 174.900 -0.038 0.000 1.172 59 G CA 0.710 45.835 45.100 0.041 0.000 0.966 59 G HN 0.228 nan 8.290 nan 0.000 0.542 60 K N 0.628 121.015 120.400 -0.022 0.000 2.444 60 K HA 0.391 4.711 4.320 0.000 0.000 0.193 60 K C 0.581 177.161 176.600 -0.033 0.000 1.024 60 K CA 0.710 56.985 56.287 -0.021 0.000 1.077 60 K CB -0.304 32.194 32.500 -0.003 0.000 0.833 60 K HN 0.609 nan 8.250 nan 0.000 0.517 61 c N 1.407 119.976 118.600 -0.053 0.000 2.454 61 c HA 0.501 5.071 4.570 0.000 0.000 0.336 61 c C -0.281 173.766 174.090 -0.073 0.000 1.189 61 c CA -1.187 55.119 56.329 -0.038 0.000 1.877 61 c CB 0.978 43.488 42.510 0.001 0.000 2.348 61 c HN 0.625 nan 8.230 nan 0.000 0.508 62 N N 0.902 119.580 118.700 -0.037 0.000 2.502 62 N HA 0.396 5.136 4.740 0.000 0.000 0.280 62 N C 0.829 176.348 175.510 0.015 0.000 1.223 62 N CA -0.817 52.209 53.050 -0.040 0.000 0.966 62 N CB 0.252 38.735 38.487 -0.007 0.000 1.203 62 N HN 0.382 nan 8.380 nan 0.000 0.565 63 I N -0.347 120.232 120.570 0.015 0.000 2.145 63 I HA -0.329 3.841 4.170 0.000 0.000 0.244 63 I C 2.244 178.430 176.117 0.115 0.000 1.075 63 I CA 1.978 63.335 61.300 0.093 0.000 1.332 63 I CB -1.976 35.998 38.000 -0.043 0.000 1.033 63 I HN 0.766 nan 8.210 nan 0.000 0.410 64 A N 1.077 123.936 122.820 0.065 0.000 1.859 64 A HA -0.185 4.135 4.320 0.000 0.000 0.217 64 A C 2.551 180.104 177.584 -0.053 0.000 1.198 64 A CA 2.392 54.355 52.037 -0.123 0.000 0.629 64 A CB -1.505 17.250 19.000 -0.407 0.000 0.830 64 A HN 0.450 nan 8.150 nan 0.000 0.446 65 G N -1.851 106.945 108.800 -0.006 0.000 2.440 65 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 65 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 65 G C 1.394 176.341 174.900 0.078 0.000 1.154 65 G CA 1.222 46.346 45.100 0.040 0.000 0.767 65 G HN 0.757 nan 8.290 nan 0.000 0.552 66 W N 1.541 122.785 121.300 -0.093 0.000 2.358 66 W HA 0.016 4.676 4.660 0.000 0.000 0.303 66 W C 2.223 178.701 176.519 -0.069 0.000 1.208 66 W CA 1.460 58.742 57.345 -0.105 0.000 1.274 66 W CB -0.247 29.099 29.460 -0.191 0.000 1.138 66 W HN 0.207 nan 8.180 nan 0.000 0.515 67 I N 0.138 120.435 120.570 -0.456 0.000 2.406 67 I HA -0.233 3.937 4.170 0.000 0.000 0.249 67 I C 2.397 178.375 176.117 -0.233 0.000 1.122 67 I CA 0.899 61.804 61.300 -0.660 0.000 1.431 67 I CB -0.857 36.817 38.000 -0.543 0.000 1.087 67 I HN -0.034 nan 8.210 nan 0.000 0.424 68 L N 1.007 122.124 121.223 -0.178 0.000 2.141 68 L HA -0.023 4.317 4.340 0.000 0.000 0.209 68 L C 1.369 178.195 176.870 -0.073 0.000 1.094 68 L CA 1.147 55.847 54.840 -0.233 0.000 0.763 68 L CB -0.664 41.045 42.059 -0.583 0.000 0.908 68 L HN 0.590 nan 8.230 nan 0.000 0.437 69 G N 0.686 109.479 108.800 -0.012 0.000 2.288 69 G HA2 -0.234 3.726 3.960 0.000 0.000 0.205 69 G HA3 -0.234 3.726 3.960 0.000 0.000 0.205 69 G C -0.015 174.928 174.900 0.071 0.000 1.071 69 G CA -0.221 44.893 45.100 0.023 0.000 0.788 69 G HN 0.322 nan 8.290 nan 0.000 0.491 70 N N 0.534 119.301 118.700 0.111 0.000 2.357 70 N HA 0.104 4.845 4.740 0.000 0.000 0.257 70 N C -0.357 175.129 175.510 -0.040 0.000 1.250 70 N CA -0.718 52.352 53.050 0.033 0.000 0.862 70 N CB 1.069 39.589 38.487 0.056 0.000 1.066 70 N HN 0.075 nan 8.380 nan 0.000 0.468 71 P HA -0.149 nan 4.420 nan 0.000 0.217 71 P C 0.650 177.930 177.300 -0.034 0.000 1.148 71 P CA 1.278 64.263 63.100 -0.191 0.000 0.834 71 P CB 0.370 31.960 31.700 -0.183 0.000 0.783 72 E N -1.348 118.873 120.200 0.034 0.000 2.112 72 E HA -0.043 4.307 4.350 0.000 0.000 0.190 72 E C 0.850 177.483 176.600 0.056 0.000 0.979 72 E CA 0.562 57.004 56.400 0.071 0.000 0.814 72 E CB -1.002 28.730 29.700 0.054 0.000 0.762 72 E HN 0.222 nan 8.360 nan 0.000 0.460 73 c N 2.348 120.977 118.600 0.048 0.000 3.506 73 c HA 0.150 4.721 4.570 0.000 0.000 0.578 73 c C 1.812 175.948 174.090 0.078 0.000 1.153 73 c CA -0.372 56.000 56.329 0.072 0.000 1.248 73 c CB -1.894 40.681 42.510 0.109 0.000 1.532 73 c HN 0.355 nan 8.230 nan 0.000 0.646 74 E N 1.375 121.611 120.200 0.061 0.000 2.099 74 E HA -0.049 4.301 4.350 0.000 0.000 0.191 74 E C 1.483 178.119 176.600 0.060 0.000 0.962 74 E CA 0.619 57.051 56.400 0.053 0.000 0.826 74 E CB 0.275 30.014 29.700 0.064 0.000 0.788 74 E HN 0.617 nan 8.360 nan 0.000 0.461 75 S N -0.109 115.620 115.700 0.049 0.000 2.497 75 S HA 0.367 4.837 4.470 0.000 0.000 0.193 75 S C 0.299 174.907 174.600 0.012 0.000 1.360 75 S CA -0.516 57.704 58.200 0.034 0.000 1.204 75 S CB 0.474 63.690 63.200 0.027 0.000 1.171 75 S HN 0.260 nan 8.310 nan 0.000 0.502 76 L N 0.828 122.058 121.223 0.012 0.000 3.679 76 L HA 0.244 4.584 4.340 0.000 0.000 0.342 76 L C 0.439 177.281 176.870 -0.047 0.000 1.170 76 L CA 0.267 55.081 54.840 -0.043 0.000 1.221 76 L CB 0.629 42.626 42.059 -0.104 0.000 1.654 76 L HN 0.603 nan 8.230 nan 0.000 0.628 77 S N -0.660 115.069 115.700 0.049 0.000 2.891 77 S HA 0.231 4.701 4.470 0.000 0.000 0.186 77 S C 0.214 174.910 174.600 0.159 0.000 1.401 77 S CA -0.328 57.955 58.200 0.139 0.000 1.035 77 S CB 0.263 63.696 63.200 0.388 0.000 1.293 77 S HN 0.182 nan 8.310 nan 0.000 0.493 78 T N 0.711 115.328 114.554 0.105 0.000 3.401 78 T HA 0.706 5.056 4.350 0.000 0.000 0.341 78 T C -0.133 174.645 174.700 0.131 0.000 1.674 78 T CA -0.031 62.144 62.100 0.125 0.000 1.600 78 T CB -0.170 68.748 68.868 0.084 0.000 0.974 78 T HN 0.804 nan 8.240 nan 0.000 0.672 79 A N 1.319 124.262 122.820 0.205 0.000 2.483 79 A HA 0.897 5.217 4.320 0.000 0.000 0.286 79 A C 0.537 178.304 177.584 0.305 0.000 1.207 79 A CA -0.683 51.489 52.037 0.225 0.000 0.764 79 A CB 1.214 20.364 19.000 0.249 0.000 1.341 79 A HN 0.521 nan 8.150 nan 0.000 0.428 80 S N -0.927 114.935 115.700 0.270 0.000 2.648 80 S HA 0.337 4.807 4.470 0.000 0.000 0.270 80 S C 0.106 174.787 174.600 0.136 0.000 1.082 80 S CA 0.533 58.872 58.200 0.231 0.000 1.116 80 S CB 0.208 63.493 63.200 0.142 0.000 1.040 80 S HN 1.722 nan 8.310 nan 0.000 0.572 81 S N 0.535 116.297 115.700 0.103 0.000 2.595 81 S HA 0.746 5.216 4.470 0.000 0.000 0.270 81 S C -2.165 172.468 174.600 0.055 0.000 1.145 81 S CA -1.156 56.959 58.200 -0.141 0.000 0.825 81 S CB 1.004 64.141 63.200 -0.105 0.000 1.107 81 S HN 0.609 nan 8.310 nan 0.000 0.461 82 W N -0.181 121.070 121.300 -0.081 0.000 3.363 82 W HA 0.665 5.325 4.660 0.000 0.000 0.306 82 W C 0.450 176.912 176.519 -0.095 0.000 1.253 82 W CA -0.293 56.968 57.345 -0.140 0.000 1.195 82 W CB 0.448 29.756 29.460 -0.254 0.000 1.366 82 W HN 0.815 nan 8.180 nan 0.000 0.551 83 S N 0.635 116.416 115.700 0.135 0.000 2.395 83 S HA 0.137 4.607 4.470 0.000 0.000 0.225 83 S C 0.197 174.984 174.600 0.312 0.000 1.027 83 S CA 1.540 59.843 58.200 0.171 0.000 0.965 83 S CB -0.603 62.734 63.200 0.230 0.000 0.812 83 S HN 0.930 nan 8.310 nan 0.000 0.482 84 Y N -1.407 118.993 120.300 0.167 0.000 2.725 84 Y HA 0.758 5.308 4.550 -0.000 0.000 0.333 84 Y C -1.481 174.426 175.900 0.012 0.000 1.242 84 Y CA -1.903 56.262 58.100 0.108 0.000 1.059 84 Y CB 0.743 39.210 38.460 0.011 0.000 1.306 84 Y HN -0.046 nan 8.280 nan 0.000 0.454 85 I N 2.442 123.000 120.570 -0.020 0.000 2.404 85 I HA 0.550 4.720 4.170 0.000 0.000 0.293 85 I C -1.054 174.939 176.117 -0.207 0.000 0.992 85 I CA -1.306 59.798 61.300 -0.327 0.000 1.149 85 I CB 1.987 39.764 38.000 -0.371 0.000 1.315 85 I HN 0.437 nan 8.210 nan 0.000 0.446 86 V N 5.569 125.270 119.914 -0.356 0.000 2.417 86 V HA 0.384 4.504 4.120 0.000 0.000 0.291 86 V C -0.236 175.578 176.094 -0.466 0.000 1.024 86 V CA -0.559 61.569 62.300 -0.286 0.000 0.861 86 V CB 1.626 33.330 31.823 -0.199 0.000 0.985 86 V HN 0.699 nan 8.190 nan 0.000 0.436 87 E N 2.006 122.007 120.200 -0.332 0.000 2.222 87 E HA 0.524 4.874 4.350 0.000 0.000 0.267 87 E C -0.411 176.043 176.600 -0.242 0.000 0.884 87 E CA -0.565 55.643 56.400 -0.319 0.000 0.764 87 E CB 2.013 31.584 29.700 -0.216 0.000 1.169 87 E HN 0.845 nan 8.360 nan 0.000 0.413 88 T N 0.695 115.113 114.554 -0.226 0.000 2.889 88 T HA 0.266 4.616 4.350 0.000 0.000 0.291 88 T C -2.019 172.635 174.700 -0.076 0.000 0.995 88 T CA -1.790 60.243 62.100 -0.112 0.000 1.092 88 T CB 1.363 70.197 68.868 -0.057 0.000 0.954 88 T HN 0.181 nan 8.240 nan 0.000 0.506 89 P HA 0.008 nan 4.420 nan 0.000 0.226 89 P C 0.955 178.238 177.300 -0.027 0.000 1.146 89 P CA 0.591 63.670 63.100 -0.035 0.000 0.773 89 P CB 0.180 31.866 31.700 -0.023 0.000 0.772 90 S N -0.970 114.714 115.700 -0.026 0.000 2.574 90 S HA 0.154 4.624 4.470 0.000 0.000 0.242 90 S C 0.263 174.850 174.600 -0.022 0.000 0.982 90 S CA -0.527 57.663 58.200 -0.018 0.000 0.977 90 S CB -0.780 62.415 63.200 -0.009 0.000 0.814 90 S HN 0.078 nan 8.310 nan 0.000 0.464 91 S N 0.769 116.448 115.700 -0.036 0.000 2.438 91 S HA 0.546 5.016 4.470 0.000 0.000 0.293 91 S C -0.436 174.148 174.600 -0.028 0.000 1.141 91 S CA -0.579 57.597 58.200 -0.040 0.000 1.080 91 S CB 1.302 64.459 63.200 -0.071 0.000 0.978 91 S HN 0.226 nan 8.310 nan 0.000 0.479 92 D N 1.808 122.198 120.400 -0.017 0.000 2.516 92 D HA 0.098 4.739 4.640 0.000 0.000 0.241 92 D C -0.589 175.708 176.300 -0.005 0.000 1.246 92 D CA -0.080 53.914 54.000 -0.011 0.000 0.808 92 D CB -0.090 40.706 40.800 -0.006 0.000 1.147 92 D HN 0.613 nan 8.370 nan 0.000 0.527 93 N N 1.054 119.752 118.700 -0.002 0.000 2.819 93 N HA 0.308 5.048 4.740 0.000 0.000 0.284 93 N C 0.772 176.288 175.510 0.011 0.000 1.196 93 N CA -0.196 52.858 53.050 0.008 0.000 1.114 93 N CB 0.973 39.468 38.487 0.013 0.000 1.437 93 N HN 0.082 nan 8.380 nan 0.000 0.518 94 G N -0.095 108.708 108.800 0.005 0.000 3.157 94 G HA2 0.046 4.006 3.960 0.000 0.000 0.206 94 G HA3 0.046 4.006 3.960 0.000 0.000 0.206 94 G C -0.113 174.803 174.900 0.026 0.000 1.903 94 G CA -0.330 44.762 45.100 -0.013 0.000 0.771 94 G HN 0.361 nan 8.290 nan 0.000 0.750 95 T N 0.131 114.681 114.554 -0.007 0.000 2.855 95 T HA 0.255 4.605 4.350 0.000 0.000 0.290 95 T C 1.526 176.330 174.700 0.173 0.000 0.941 95 T CA 0.064 62.211 62.100 0.079 0.000 1.030 95 T CB 0.105 68.967 68.868 -0.009 0.000 0.935 95 T HN 0.635 nan 8.240 nan 0.000 0.564 96 c N 1.694 120.400 118.600 0.176 0.000 2.435 96 c HA 0.098 4.668 4.570 0.000 0.000 0.279 96 c C 1.138 175.321 174.090 0.156 0.000 1.321 96 c CA -0.706 55.672 56.329 0.081 0.000 1.752 96 c CB -1.655 40.825 42.510 -0.049 0.000 1.959 96 c HN 0.807 nan 8.230 nan 0.000 0.500 97 Y N 3.308 123.727 120.300 0.197 0.000 2.350 97 Y HA 0.463 5.014 4.550 0.000 0.000 0.340 97 Y C -2.327 173.732 175.900 0.265 0.000 1.006 97 Y CA -2.653 55.593 58.100 0.244 0.000 1.166 97 Y CB 0.579 39.228 38.460 0.316 0.000 1.168 97 Y HN 0.061 nan 8.280 nan 0.000 0.502 98 P HA 0.245 nan 4.420 nan 0.000 0.265 98 P C -0.321 177.144 177.300 0.275 0.000 1.187 98 P CA 0.568 63.754 63.100 0.142 0.000 0.766 98 P CB 0.707 32.400 31.700 -0.012 0.000 0.820 99 G N 0.979 109.907 108.800 0.214 0.000 2.320 99 G HA2 0.310 4.270 3.960 0.000 0.000 0.297 99 G HA3 0.310 4.270 3.960 0.000 0.000 0.297 99 G C -2.123 172.855 174.900 0.130 0.000 1.344 99 G CA -0.585 44.598 45.100 0.138 0.000 0.851 99 G HN 0.442 nan 8.290 nan 0.000 0.567 100 D N -0.658 119.763 120.400 0.035 0.000 2.193 100 D HA 0.581 5.221 4.640 0.000 0.000 0.244 100 D C -1.005 175.323 176.300 0.047 0.000 1.064 100 D CA -0.457 53.569 54.000 0.043 0.000 0.845 100 D CB 1.251 42.047 40.800 -0.008 0.000 1.148 100 D HN 0.230 nan 8.370 nan 0.000 0.464 101 F N 5.311 125.251 119.950 -0.016 0.000 2.334 101 F HA 0.286 4.813 4.527 0.000 0.000 0.365 101 F C 0.069 175.877 175.800 0.013 0.000 1.124 101 F CA -1.089 56.894 58.000 -0.029 0.000 1.166 101 F CB 0.339 39.206 39.000 -0.223 0.000 1.355 101 F HN 0.205 nan 8.300 nan 0.000 0.532 102 I N 5.625 126.228 120.570 0.054 0.000 2.683 102 I HA -0.045 4.125 4.170 0.000 0.000 0.286 102 I C 0.438 176.780 176.117 0.375 0.000 1.175 102 I CA 0.173 61.516 61.300 0.072 0.000 1.429 102 I CB -0.156 37.701 38.000 -0.240 0.000 1.371 102 I HN 0.622 nan 8.210 nan 0.000 0.569 103 D N 4.517 125.118 120.400 0.335 0.000 2.689 103 D HA -0.292 4.348 4.640 0.000 0.000 0.237 103 D C 0.834 177.497 176.300 0.605 0.000 1.148 103 D CA 0.699 54.949 54.000 0.417 0.000 0.656 103 D CB -1.276 39.737 40.800 0.354 0.000 1.050 103 D HN 0.705 nan 8.370 nan 0.000 0.426 104 Y N 0.862 121.341 120.300 0.299 0.000 2.133 104 Y HA -0.155 4.395 4.550 -0.000 0.000 0.287 104 Y C 1.996 177.848 175.900 -0.081 0.000 1.134 104 Y CA 2.221 60.321 58.100 -0.001 0.000 1.133 104 Y CB -0.008 38.352 38.460 -0.167 0.000 0.987 104 Y HN -0.011 nan 8.280 nan 0.000 0.502 105 E N 0.335 120.453 120.200 -0.136 0.000 2.118 105 E HA -0.184 4.166 4.350 0.000 0.000 0.195 105 E C 2.086 178.602 176.600 -0.141 0.000 0.992 105 E CA 1.503 57.764 56.400 -0.232 0.000 0.804 105 E CB -0.216 29.443 29.700 -0.069 0.000 0.741 105 E HN 0.465 nan 8.360 nan 0.000 0.458 106 E N 0.403 120.624 120.200 0.035 0.000 2.047 106 E HA -0.138 4.212 4.350 0.000 0.000 0.191 106 E C 2.154 178.765 176.600 0.019 0.000 0.987 106 E CA 0.477 56.952 56.400 0.125 0.000 0.799 106 E CB -0.333 29.566 29.700 0.332 0.000 0.752 106 E HN 0.281 nan 8.360 nan 0.000 0.449 107 L N 0.820 121.981 121.223 -0.103 0.000 1.990 107 L HA -0.262 4.078 4.340 0.000 0.000 0.213 107 L C 2.601 179.226 176.870 -0.408 0.000 1.072 107 L CA 1.625 56.111 54.840 -0.590 0.000 0.755 107 L CB -0.190 41.370 42.059 -0.830 0.000 0.889 107 L HN 0.120 nan 8.230 nan 0.000 0.432 108 R N -0.441 119.800 120.500 -0.431 0.000 2.091 108 R HA -0.257 4.083 4.340 0.000 0.000 0.238 108 R C 2.111 178.300 176.300 -0.185 0.000 1.136 108 R CA 1.744 57.632 56.100 -0.354 0.000 0.959 108 R CB -0.350 29.650 30.300 -0.500 0.000 0.856 108 R HN 0.325 nan 8.270 nan 0.000 0.437 109 E N 1.030 121.142 120.200 -0.146 0.000 2.077 109 E HA -0.187 4.163 4.350 0.000 0.000 0.193 109 E C 1.923 178.508 176.600 -0.025 0.000 0.989 109 E CA 1.511 57.874 56.400 -0.063 0.000 0.800 109 E CB 0.063 29.745 29.700 -0.030 0.000 0.746 109 E HN 0.312 nan 8.360 nan 0.000 0.452 110 Q N -0.722 119.056 119.800 -0.037 0.000 2.172 110 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 110 Q C 1.576 177.586 176.000 0.016 0.000 0.964 110 Q CA 0.656 56.457 55.803 -0.002 0.000 0.855 110 Q CB 0.038 28.770 28.738 -0.010 0.000 0.918 110 Q HN 0.285 nan 8.270 nan 0.000 0.444 111 L N 1.340 122.567 121.223 0.008 0.000 2.558 111 L HA -0.010 4.330 4.340 0.000 0.000 0.225 111 L C 2.402 179.423 176.870 0.253 0.000 1.128 111 L CA 1.128 56.054 54.840 0.143 0.000 0.868 111 L CB -0.941 41.203 42.059 0.142 0.000 1.006 111 L HN 0.191 nan 8.230 nan 0.000 0.454 112 S N -2.257 113.518 115.700 0.126 0.000 2.387 112 S HA -0.102 4.368 4.470 0.000 0.000 0.230 112 S C 1.186 175.941 174.600 0.259 0.000 1.035 112 S CA 1.029 59.317 58.200 0.147 0.000 1.014 112 S CB -0.212 63.023 63.200 0.058 0.000 0.836 112 S HN 0.340 nan 8.310 nan 0.000 0.466 113 S N -0.461 115.308 115.700 0.114 0.000 2.614 113 S HA 0.659 5.129 4.470 0.000 0.000 0.288 113 S C -1.390 173.038 174.600 -0.286 0.000 1.137 113 S CA -0.629 57.536 58.200 -0.059 0.000 0.992 113 S CB 1.847 65.045 63.200 -0.003 0.000 1.026 113 S HN 0.255 nan 8.310 nan 0.000 0.486 114 V N 4.138 123.608 119.914 -0.739 0.000 2.588 114 V HA 0.481 4.601 4.120 0.000 0.000 0.304 114 V C 0.933 176.725 176.094 -0.504 0.000 1.042 114 V CA -0.268 61.625 62.300 -0.679 0.000 0.877 114 V CB 2.011 33.157 31.823 -1.129 0.000 0.996 114 V HN 0.966 nan 8.190 nan 0.000 0.425 115 S N 3.248 118.804 115.700 -0.241 0.000 2.325 115 S HA 0.043 4.513 4.470 0.000 0.000 0.214 115 S C 0.834 175.370 174.600 -0.105 0.000 1.031 115 S CA 1.174 59.289 58.200 -0.142 0.000 0.972 115 S CB 0.155 63.314 63.200 -0.068 0.000 0.908 115 S HN 1.001 nan 8.310 nan 0.000 0.453 116 S N -0.387 115.285 115.700 -0.046 0.000 2.536 116 S HA 0.729 5.199 4.470 0.000 0.000 0.298 116 S C -1.161 173.513 174.600 0.123 0.000 1.083 116 S CA -0.692 57.525 58.200 0.029 0.000 0.995 116 S CB 1.655 64.877 63.200 0.037 0.000 1.058 116 S HN 0.314 nan 8.310 nan 0.000 0.488 117 F N 1.829 121.788 119.950 0.014 0.000 2.915 117 F HA 0.410 4.937 4.527 0.000 0.000 0.350 117 F C -1.026 174.915 175.800 0.234 0.000 1.248 117 F CA -0.369 57.705 58.000 0.123 0.000 1.084 117 F CB 1.328 40.387 39.000 0.099 0.000 1.391 117 F HN 0.914 nan 8.300 nan 0.000 0.548 118 E N 5.043 125.266 120.200 0.039 0.000 2.248 118 E HA 0.437 4.787 4.350 0.000 0.000 0.267 118 E C -1.318 175.341 176.600 0.097 0.000 0.877 118 E CA -1.187 55.297 56.400 0.140 0.000 0.759 118 E CB 2.089 31.867 29.700 0.131 0.000 1.182 118 E HN 0.605 nan 8.360 nan 0.000 0.418 119 R N 4.254 124.838 120.500 0.141 0.000 2.207 119 R HA 0.336 4.676 4.340 0.000 0.000 0.334 119 R C -1.255 175.067 176.300 0.036 0.000 1.013 119 R CA -0.516 55.530 56.100 -0.090 0.000 0.858 119 R CB 0.317 30.578 30.300 -0.065 0.000 1.094 119 R HN 0.625 nan 8.270 nan 0.000 0.457 120 F N 0.474 120.333 119.950 -0.152 0.000 2.561 120 F HA 0.433 4.960 4.527 0.000 0.000 0.321 120 F C -0.457 175.252 175.800 -0.152 0.000 1.065 120 F CA -1.313 56.644 58.000 -0.072 0.000 0.934 120 F CB 1.167 40.096 39.000 -0.119 0.000 1.215 120 F HN 0.387 nan 8.300 nan 0.000 0.471 121 E N 3.454 123.538 120.200 -0.193 0.000 2.104 121 E HA 0.113 4.463 4.350 0.000 0.000 0.278 121 E C 0.761 177.095 176.600 -0.444 0.000 1.127 121 E CA -0.168 55.843 56.400 -0.648 0.000 0.897 121 E CB 0.702 30.040 29.700 -0.603 0.000 1.043 121 E HN 0.895 nan 8.360 nan 0.000 0.410 122 I N 4.551 124.674 120.570 -0.745 0.000 2.333 122 I HA -0.054 4.116 4.170 0.000 0.000 0.246 122 I C -0.217 175.392 176.117 -0.847 0.000 1.106 122 I CA 0.841 61.633 61.300 -0.848 0.000 1.411 122 I CB 0.343 37.589 38.000 -1.257 0.000 1.082 122 I HN 0.388 nan 8.210 nan 0.000 0.420 123 F N 2.221 121.981 119.950 -0.316 0.000 2.532 123 F HA 0.435 4.962 4.527 0.000 0.000 0.365 123 F C -2.374 173.230 175.800 -0.326 0.000 1.112 123 F CA -2.374 55.438 58.000 -0.313 0.000 1.082 123 F CB 0.682 39.514 39.000 -0.279 0.000 1.319 123 F HN -0.144 nan 8.300 nan 0.000 0.457 124 P HA -0.043 nan 4.420 nan 0.000 0.262 124 P C 0.799 178.015 177.300 -0.140 0.000 1.182 124 P CA 0.117 63.123 63.100 -0.158 0.000 0.761 124 P CB 0.916 32.542 31.700 -0.123 0.000 0.795 125 K N 2.530 122.895 120.400 -0.058 0.000 2.113 125 K HA -0.188 4.132 4.320 0.000 0.000 0.208 125 K C 1.311 177.916 176.600 0.007 0.000 1.047 125 K CA 2.224 58.535 56.287 0.040 0.000 0.928 125 K CB -0.243 32.307 32.500 0.083 0.000 0.716 125 K HN 0.548 nan 8.250 nan 0.000 0.446 126 T N -2.822 111.713 114.554 -0.032 0.000 3.057 126 T HA 0.041 4.391 4.350 0.000 0.000 0.254 126 T C 1.638 176.307 174.700 -0.051 0.000 1.094 126 T CA 0.615 62.703 62.100 -0.020 0.000 1.088 126 T CB 0.300 69.163 68.868 -0.008 0.000 0.934 126 T HN 0.236 nan 8.240 nan 0.000 0.497 127 S N 0.036 115.673 115.700 -0.105 0.000 2.526 127 S HA 0.276 4.746 4.470 0.000 0.000 0.220 127 S C 1.810 176.296 174.600 -0.189 0.000 1.017 127 S CA -0.154 57.980 58.200 -0.110 0.000 0.930 127 S CB 0.050 63.199 63.200 -0.086 0.000 0.856 127 S HN 0.308 nan 8.310 nan 0.000 0.497 128 S N 0.514 115.993 115.700 -0.369 0.000 2.475 128 S HA 0.246 4.716 4.470 0.000 0.000 0.224 128 S C -0.348 173.803 174.600 -0.747 0.000 1.042 128 S CA -0.197 57.578 58.200 -0.708 0.000 0.935 128 S CB -0.182 62.350 63.200 -1.113 0.000 0.801 128 S HN 0.756 nan 8.310 nan 0.000 0.509 129 W N 2.868 124.139 121.300 -0.048 0.000 2.227 129 W HA 0.389 5.050 4.660 0.000 0.000 0.308 129 W C -2.244 174.279 176.519 0.007 0.000 0.882 129 W CA -1.894 55.431 57.345 -0.033 0.000 1.707 129 W CB 0.534 29.947 29.460 -0.079 0.000 1.782 129 W HN 0.114 nan 8.180 nan 0.000 0.385 130 P HA -0.004 nan 4.420 nan 0.000 0.234 130 P C 0.445 177.767 177.300 0.037 0.000 1.175 130 P CA 0.989 64.134 63.100 0.076 0.000 0.801 130 P CB 0.558 32.276 31.700 0.030 0.000 0.891 131 N N -0.343 118.384 118.700 0.045 0.000 2.279 131 N HA 0.080 4.820 4.740 0.000 0.000 0.226 131 N C -0.032 175.078 175.510 -0.666 0.000 1.126 131 N CA 0.023 52.928 53.050 -0.241 0.000 0.846 131 N CB -0.179 38.146 38.487 -0.271 0.000 1.050 131 N HN 0.348 nan 8.380 nan 0.000 0.502 132 H N -1.295 117.715 119.070 -0.100 0.000 3.037 132 H HA 0.155 4.711 4.556 0.000 0.000 0.355 132 H C -1.322 173.937 175.328 -0.115 0.000 1.263 132 H CA -0.722 55.205 56.048 -0.201 0.000 1.129 132 H CB 1.824 31.372 29.762 -0.356 0.000 1.861 132 H HN -0.039 nan 8.280 nan 0.000 0.546 133 D N 1.498 121.881 120.400 -0.027 0.000 2.325 133 D HA 0.051 4.691 4.640 0.000 0.000 0.251 133 D C 0.388 176.662 176.300 -0.043 0.000 1.196 133 D CA 0.015 53.989 54.000 -0.043 0.000 0.866 133 D CB 0.859 41.607 40.800 -0.086 0.000 1.101 133 D HN 0.554 nan 8.370 nan 0.000 0.476 134 S N 2.577 118.282 115.700 0.008 0.000 2.561 134 S HA 0.211 4.681 4.470 0.000 0.000 0.245 134 S C 0.501 175.110 174.600 0.015 0.000 1.001 134 S CA -0.602 57.616 58.200 0.031 0.000 1.002 134 S CB 0.098 63.390 63.200 0.154 0.000 0.805 134 S HN 0.391 nan 8.310 nan 0.000 0.458 135 N N 1.370 120.051 118.700 -0.032 0.000 2.325 135 N HA 0.163 4.903 4.740 0.000 0.000 0.220 135 N C 0.759 176.222 175.510 -0.078 0.000 1.176 135 N CA 0.080 53.112 53.050 -0.030 0.000 0.861 135 N CB 0.215 38.691 38.487 -0.017 0.000 1.230 135 N HN 0.317 nan 8.380 nan 0.000 0.479 136 K N 1.113 121.430 120.400 -0.139 0.000 2.458 136 K HA 0.175 4.495 4.320 0.000 0.000 0.194 136 K C 0.752 177.155 176.600 -0.328 0.000 1.024 136 K CA -0.017 56.148 56.287 -0.204 0.000 1.108 136 K CB 0.287 32.653 32.500 -0.223 0.000 0.846 136 K HN 0.014 nan 8.250 nan 0.000 0.518 137 G N 2.437 111.045 108.800 -0.319 0.000 3.343 137 G HA2 0.273 4.233 3.960 0.000 0.000 0.264 137 G HA3 0.273 4.233 3.960 0.000 0.000 0.264 137 G C 0.163 174.877 174.900 -0.310 0.000 0.884 137 G CA -0.225 44.589 45.100 -0.476 0.000 1.916 137 G HN 0.070 nan 8.290 nan 0.000 0.618 138 V N -1.563 118.216 119.914 -0.225 0.000 3.155 138 V HA 1.002 5.122 4.120 0.000 0.000 0.313 138 V C -0.399 175.746 176.094 0.084 0.000 1.162 138 V CA -0.765 61.545 62.300 0.017 0.000 1.048 138 V CB 1.930 33.776 31.823 0.039 0.000 1.092 138 V HN 0.323 nan 8.190 nan 0.000 0.447 139 T N -0.484 114.203 114.554 0.220 0.000 2.840 139 T HA 0.650 5.000 4.350 0.000 0.000 0.317 139 T C 0.576 175.391 174.700 0.193 0.000 1.401 139 T CA 0.287 62.544 62.100 0.262 0.000 1.028 139 T CB 1.625 70.808 68.868 0.526 0.000 1.317 139 T HN 1.755 nan 8.240 nan 0.000 0.495 140 A N 1.632 124.540 122.820 0.146 0.000 2.168 140 A HA 0.416 4.736 4.320 0.000 0.000 0.215 140 A C 2.299 179.937 177.584 0.090 0.000 1.152 140 A CA 1.695 53.789 52.037 0.096 0.000 0.716 140 A CB -0.861 18.179 19.000 0.067 0.000 0.794 140 A HN 1.155 nan 8.150 nan 0.000 0.465 141 A N -1.349 121.545 122.820 0.125 0.000 1.968 141 A HA -0.010 4.310 4.320 0.000 0.000 0.217 141 A C 1.195 178.819 177.584 0.068 0.000 1.169 141 A CA 1.270 53.355 52.037 0.081 0.000 0.638 141 A CB -0.570 18.472 19.000 0.069 0.000 0.812 141 A HN 0.553 nan 8.150 nan 0.000 0.446 142 c N 1.154 119.806 118.600 0.087 0.000 2.503 142 c HA 0.417 4.987 4.570 0.000 0.000 0.356 142 c C -2.745 171.367 174.090 0.037 0.000 1.168 142 c CA -1.669 54.652 56.329 -0.013 0.000 1.655 142 c CB -0.516 41.889 42.510 -0.175 0.000 1.660 142 c HN 0.305 nan 8.230 nan 0.000 0.484 143 P HA 0.107 nan 4.420 nan 0.000 0.276 143 P C -0.336 177.049 177.300 0.141 0.000 1.235 143 P CA 0.567 63.719 63.100 0.085 0.000 0.772 143 P CB 0.192 31.927 31.700 0.059 0.000 0.871 144 H N 3.533 122.614 119.070 0.020 0.000 2.691 144 H HA 0.400 4.956 4.556 0.000 0.000 0.281 144 H C -0.067 175.271 175.328 0.017 0.000 1.121 144 H CA -0.720 55.339 56.048 0.017 0.000 1.254 144 H CB 0.327 30.103 29.762 0.024 0.000 1.390 144 H HN 0.654 nan 8.280 nan 0.000 0.491 145 A N 3.431 126.190 122.820 -0.102 0.000 2.303 145 A HA -0.206 4.114 4.320 0.000 0.000 0.286 145 A C 1.614 179.176 177.584 -0.037 0.000 1.429 145 A CA 1.252 53.224 52.037 -0.107 0.000 0.738 145 A CB -1.960 16.922 19.000 -0.197 0.000 1.149 145 A HN 1.446 nan 8.150 nan 0.000 0.364 146 G N -0.584 108.213 108.800 -0.004 0.000 2.779 146 G HA2 0.061 4.021 3.960 0.000 0.000 0.230 146 G HA3 0.061 4.021 3.960 0.000 0.000 0.230 146 G C 1.341 176.257 174.900 0.026 0.000 1.243 146 G CA 1.491 46.596 45.100 0.009 0.000 0.769 146 G HN 2.642 nan 8.290 nan 0.000 0.516 147 A N 0.941 123.781 122.820 0.032 0.000 2.483 147 A HA 0.533 4.853 4.320 0.000 0.000 0.238 147 A C 0.587 178.216 177.584 0.074 0.000 1.070 147 A CA 0.761 52.828 52.037 0.050 0.000 0.770 147 A CB 0.183 19.217 19.000 0.056 0.000 1.008 147 A HN 0.559 nan 8.150 nan 0.000 0.497 148 K N 1.596 122.037 120.400 0.068 0.000 2.349 148 K HA 0.354 4.674 4.320 0.000 0.000 0.289 148 K C 0.131 176.795 176.600 0.107 0.000 1.064 148 K CA 0.058 56.396 56.287 0.085 0.000 0.947 148 K CB 0.885 33.424 32.500 0.066 0.000 1.007 148 K HN 0.626 nan 8.250 nan 0.000 0.478 149 S N 2.576 118.358 115.700 0.137 0.000 2.998 149 S HA 0.737 5.208 4.470 0.000 0.000 0.307 149 S C -1.596 173.153 174.600 0.249 0.000 1.063 149 S CA -0.651 57.642 58.200 0.154 0.000 0.895 149 S CB 0.645 63.915 63.200 0.117 0.000 1.362 149 S HN 0.466 nan 8.310 nan 0.000 0.657 150 F N -0.519 119.413 119.950 -0.029 0.000 2.877 150 F HA 0.512 5.039 4.527 0.000 0.000 0.319 150 F C -1.858 173.870 175.800 -0.119 0.000 1.174 150 F CA -1.203 56.752 58.000 -0.075 0.000 0.903 150 F CB 0.333 39.390 39.000 0.094 0.000 1.357 150 F HN 0.639 nan 8.300 nan 0.000 0.472 151 Y N 3.256 123.091 120.300 -0.775 0.000 2.610 151 Y HA 0.156 4.706 4.550 0.000 0.000 0.332 151 Y C 1.463 177.295 175.900 -0.112 0.000 1.201 151 Y CA -0.081 57.741 58.100 -0.463 0.000 1.465 151 Y CB 0.327 38.411 38.460 -0.627 0.000 1.283 151 Y HN 0.311 nan 8.280 nan 0.000 0.563 152 K N 1.424 121.870 120.400 0.077 0.000 2.103 152 K HA -0.081 4.239 4.320 0.000 0.000 0.204 152 K C 0.788 177.497 176.600 0.181 0.000 1.052 152 K CA 0.979 57.322 56.287 0.093 0.000 0.945 152 K CB -0.135 32.354 32.500 -0.019 0.000 0.722 152 K HN 0.650 nan 8.250 nan 0.000 0.443 153 N N 0.502 119.283 118.700 0.136 0.000 2.461 153 N HA 0.063 4.803 4.740 0.000 0.000 0.188 153 N C 0.167 175.791 175.510 0.189 0.000 1.134 153 N CA 0.327 53.490 53.050 0.189 0.000 0.878 153 N CB 0.314 38.847 38.487 0.077 0.000 0.972 153 N HN 0.124 nan 8.380 nan 0.000 0.456 154 L N 0.248 121.606 121.223 0.226 0.000 2.371 154 L HA 0.567 4.907 4.340 0.000 0.000 0.262 154 L C -0.609 176.529 176.870 0.446 0.000 1.006 154 L CA -0.738 54.272 54.840 0.283 0.000 0.818 154 L CB 2.587 44.794 42.059 0.246 0.000 1.354 154 L HN -0.233 nan 8.230 nan 0.000 0.415 155 I N 0.832 121.609 120.570 0.345 0.000 2.418 155 I HA 0.189 4.359 4.170 0.000 0.000 0.287 155 I C -1.168 175.038 176.117 0.147 0.000 1.008 155 I CA -0.330 61.130 61.300 0.267 0.000 1.104 155 I CB 1.993 40.104 38.000 0.184 0.000 1.264 155 I HN 0.568 nan 8.210 nan 0.000 0.438 156 W N 8.650 129.789 121.300 -0.268 0.000 2.497 156 W HA 0.303 4.963 4.660 -0.000 0.000 0.354 156 W C -1.013 175.330 176.519 -0.294 0.000 1.111 156 W CA -1.075 56.011 57.345 -0.431 0.000 1.510 156 W CB 0.315 29.215 29.460 -0.933 0.000 1.466 156 W HN 0.259 nan 8.180 nan 0.000 0.409 157 L N 7.414 128.693 121.223 0.093 0.000 2.385 157 L HA 0.135 4.475 4.340 0.000 0.000 0.281 157 L C 0.522 177.426 176.870 0.056 0.000 1.106 157 L CA -0.014 54.766 54.840 -0.099 0.000 0.856 157 L CB 0.273 42.097 42.059 -0.392 0.000 1.186 157 L HN 0.241 nan 8.230 nan 0.000 0.453 158 V N 1.955 121.808 119.914 -0.102 0.000 3.093 158 V HA 0.629 4.749 4.120 0.000 0.000 0.320 158 V C -0.169 175.904 176.094 -0.034 0.000 1.093 158 V CA -1.253 60.992 62.300 -0.091 0.000 1.016 158 V CB 1.513 33.121 31.823 -0.360 0.000 1.096 158 V HN 0.766 nan 8.190 nan 0.000 0.452 159 K N 1.534 121.961 120.400 0.044 0.000 2.368 159 K HA 0.301 4.621 4.320 0.000 0.000 0.282 159 K C -0.122 176.439 176.600 -0.066 0.000 1.035 159 K CA -0.481 55.825 56.287 0.032 0.000 0.973 159 K CB 0.874 33.476 32.500 0.170 0.000 0.957 159 K HN 0.692 nan 8.250 nan 0.000 0.474 160 K N 3.444 123.780 120.400 -0.106 0.000 2.310 160 K HA 0.064 4.384 4.320 0.000 0.000 0.290 160 K C 0.016 176.571 176.600 -0.075 0.000 1.077 160 K CA 0.615 56.843 56.287 -0.099 0.000 0.922 160 K CB -0.083 32.345 32.500 -0.120 0.000 1.057 160 K HN 0.962 nan 8.250 nan 0.000 0.479 161 G N 5.205 113.967 108.800 -0.063 0.000 2.357 161 G HA2 -0.323 3.637 3.960 0.000 0.000 0.282 161 G HA3 -0.323 3.637 3.960 0.000 0.000 0.282 161 G C 0.191 175.069 174.900 -0.036 0.000 0.910 161 G CA 1.176 46.247 45.100 -0.049 0.000 1.267 161 G HN 1.129 nan 8.290 nan 0.000 0.476 162 N N -2.319 116.365 118.700 -0.027 0.000 2.869 162 N HA -0.187 4.553 4.740 0.000 0.000 0.249 162 N C -0.094 175.420 175.510 0.007 0.000 1.104 162 N CA 0.847 53.892 53.050 -0.007 0.000 0.760 162 N CB -0.997 37.484 38.487 -0.010 0.000 1.108 162 N HN 0.657 nan 8.380 nan 0.000 0.555 163 S N -0.051 115.652 115.700 0.006 0.000 2.572 163 S HA 0.482 4.952 4.470 0.000 0.000 0.274 163 S C -1.642 172.988 174.600 0.049 0.000 1.150 163 S CA -0.409 57.798 58.200 0.013 0.000 0.944 163 S CB 1.317 64.490 63.200 -0.044 0.000 1.071 163 S HN 0.322 nan 8.310 nan 0.000 0.479 164 Y N 4.906 125.194 120.300 -0.020 0.000 2.563 164 Y HA 0.381 4.931 4.550 0.000 0.000 0.351 164 Y C -2.661 173.263 175.900 0.041 0.000 1.087 164 Y CA -1.993 56.124 58.100 0.029 0.000 1.272 164 Y CB 0.952 39.494 38.460 0.136 0.000 1.095 164 Y HN 0.467 nan 8.280 nan 0.000 0.620 165 P HA 0.042 nan 4.420 nan 0.000 0.272 165 P C -1.001 176.515 177.300 0.360 0.000 1.223 165 P CA -0.440 62.767 63.100 0.179 0.000 0.784 165 P CB 0.751 32.464 31.700 0.021 0.000 0.923 166 K N 2.699 123.239 120.400 0.234 0.000 2.453 166 K HA 0.047 4.367 4.320 0.000 0.000 0.280 166 K C -0.288 176.449 176.600 0.229 0.000 1.045 166 K CA -0.238 56.167 56.287 0.197 0.000 1.059 166 K CB -0.416 32.155 32.500 0.118 0.000 0.901 166 K HN 0.330 nan 8.250 nan 0.000 0.475 167 L N 1.544 122.903 121.223 0.227 0.000 2.379 167 L HA 0.520 4.860 4.340 0.000 0.000 0.269 167 L C -0.212 176.736 176.870 0.130 0.000 1.084 167 L CA -0.137 54.808 54.840 0.175 0.000 0.802 167 L CB 1.762 43.791 42.059 -0.050 0.000 1.175 167 L HN 0.521 nan 8.230 nan 0.000 0.448 168 S N 1.056 116.852 115.700 0.160 0.000 2.413 168 S HA 0.422 4.892 4.470 0.000 0.000 0.170 168 S C -0.716 173.976 174.600 0.154 0.000 1.294 168 S CA -0.682 57.609 58.200 0.153 0.000 1.201 168 S CB -0.186 63.093 63.200 0.133 0.000 1.328 168 S HN 0.645 nan 8.310 nan 0.000 0.418 169 K N 1.896 122.401 120.400 0.176 0.000 2.118 169 K HA 0.715 5.035 4.320 0.000 0.000 0.254 169 K C -0.583 176.158 176.600 0.235 0.000 0.961 169 K CA -0.428 55.916 56.287 0.095 0.000 0.876 169 K CB 1.747 34.123 32.500 -0.206 0.000 1.077 169 K HN 0.649 nan 8.250 nan 0.000 0.440 170 S N 1.238 117.120 115.700 0.304 0.000 2.603 170 S HA 0.315 4.785 4.470 0.000 0.000 0.274 170 S C -1.319 173.556 174.600 0.458 0.000 1.168 170 S CA -0.980 57.462 58.200 0.403 0.000 0.963 170 S CB 0.669 64.003 63.200 0.224 0.000 1.078 170 S HN 0.551 nan 8.310 nan 0.000 0.477 171 Y N 3.539 124.079 120.300 0.400 0.000 2.387 171 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 171 Y C -0.797 175.173 175.900 0.116 0.000 1.067 171 Y CA -1.185 57.028 58.100 0.188 0.000 1.114 171 Y CB 1.152 39.589 38.460 -0.039 0.000 1.208 171 Y HN 0.894 nan 8.280 nan 0.000 0.458 172 I N 5.981 126.081 120.570 -0.784 0.000 2.378 172 I HA 0.307 4.477 4.170 0.000 0.000 0.291 172 I C -0.760 174.778 176.117 -0.966 0.000 0.992 172 I CA -0.679 60.250 61.300 -0.618 0.000 1.154 172 I CB 0.832 38.655 38.000 -0.295 0.000 1.315 172 I HN 0.768 nan 8.210 nan 0.000 0.448 173 N N 6.591 125.019 118.700 -0.453 0.000 2.400 173 N HA -0.051 4.689 4.740 0.000 0.000 0.278 173 N C 0.468 175.887 175.510 -0.152 0.000 1.247 173 N CA 0.200 53.148 53.050 -0.169 0.000 0.970 173 N CB 0.243 38.775 38.487 0.074 0.000 1.312 173 N HN 0.661 nan 8.380 nan 0.000 0.488 174 D N 1.440 121.731 120.400 -0.182 0.000 2.340 174 D HA -0.039 4.601 4.640 0.000 0.000 0.220 174 D C -0.086 176.158 176.300 -0.093 0.000 1.039 174 D CA 0.082 54.004 54.000 -0.129 0.000 0.866 174 D CB 0.444 41.162 40.800 -0.138 0.000 0.913 174 D HN 0.212 nan 8.370 nan 0.000 0.523 175 K N 0.547 120.901 120.400 -0.077 0.000 2.118 175 K HA 0.320 4.640 4.320 0.000 0.000 0.240 175 K C 1.181 177.761 176.600 -0.032 0.000 1.035 175 K CA -0.172 56.069 56.287 -0.075 0.000 0.899 175 K CB 0.692 33.143 32.500 -0.081 0.000 1.085 175 K HN 0.091 nan 8.250 nan 0.000 0.498 176 G N 0.510 109.295 108.800 -0.024 0.000 3.690 176 G HA2 0.080 4.040 3.960 0.000 0.000 0.283 176 G HA3 0.080 4.040 3.960 0.000 0.000 0.283 176 G C -0.160 174.747 174.900 0.012 0.000 1.057 176 G CA -0.205 44.892 45.100 -0.006 0.000 0.821 176 G HN 0.485 nan 8.290 nan 0.000 0.526 177 K N -0.279 120.135 120.400 0.024 0.000 2.536 177 K HA 0.494 4.814 4.320 0.000 0.000 0.269 177 K C -0.947 175.699 176.600 0.075 0.000 0.965 177 K CA -0.944 55.370 56.287 0.045 0.000 0.860 177 K CB 1.801 34.324 32.500 0.039 0.000 1.423 177 K HN 0.001 nan 8.250 nan 0.000 0.438 178 E N 0.693 120.949 120.200 0.094 0.000 2.436 178 E HA 0.090 4.440 4.350 0.000 0.000 0.262 178 E C -0.675 176.024 176.600 0.164 0.000 1.063 178 E CA -0.223 56.257 56.400 0.132 0.000 0.944 178 E CB 0.861 30.645 29.700 0.141 0.000 0.950 178 E HN 0.221 nan 8.360 nan 0.000 0.444 179 V N 3.411 123.452 119.914 0.211 0.000 2.444 179 V HA 0.124 4.244 4.120 0.000 0.000 0.294 179 V C -0.612 175.633 176.094 0.252 0.000 1.022 179 V CA -0.770 61.683 62.300 0.254 0.000 0.850 179 V CB 1.401 33.431 31.823 0.346 0.000 0.992 179 V HN 0.445 nan 8.190 nan 0.000 0.426 180 L N 7.696 129.068 121.223 0.248 0.000 2.385 180 L HA 0.456 4.797 4.340 0.000 0.000 0.281 180 L C -0.297 176.749 176.870 0.293 0.000 1.106 180 L CA 0.641 55.658 54.840 0.294 0.000 0.856 180 L CB 0.877 43.089 42.059 0.256 0.000 1.186 180 L HN 0.453 nan 8.230 nan 0.000 0.453 181 V N 6.775 126.892 119.914 0.339 0.000 2.398 181 V HA 0.456 4.576 4.120 0.000 0.000 0.286 181 V C 0.007 176.392 176.094 0.485 0.000 1.026 181 V CA -0.555 61.955 62.300 0.349 0.000 0.868 181 V CB 1.424 33.487 31.823 0.400 0.000 0.982 181 V HN 0.577 nan 8.190 nan 0.000 0.443 182 L N 5.058 126.510 121.223 0.381 0.000 2.334 182 L HA 0.821 5.161 4.340 0.000 0.000 0.273 182 L C -0.541 176.556 176.870 0.378 0.000 1.013 182 L CA -0.061 54.952 54.840 0.289 0.000 0.816 182 L CB 1.780 43.924 42.059 0.142 0.000 1.278 182 L HN 0.885 nan 8.230 nan 0.000 0.431 183 W N 1.058 122.420 121.300 0.103 0.000 3.025 183 W HA 0.881 5.541 4.660 0.000 0.000 0.343 183 W C -0.834 175.680 176.519 -0.009 0.000 1.246 183 W CA -1.217 56.150 57.345 0.037 0.000 1.178 183 W CB 1.178 30.695 29.460 0.095 0.000 1.463 183 W HN 0.629 nan 8.180 nan 0.000 0.578 184 G N 1.448 110.297 108.800 0.081 0.000 2.571 184 G HA2 0.694 4.654 3.960 0.000 0.000 0.304 184 G HA3 0.694 4.654 3.960 0.000 0.000 0.304 184 G C -2.026 172.783 174.900 -0.152 0.000 1.314 184 G CA -1.054 43.948 45.100 -0.164 0.000 0.975 184 G HN 0.465 nan 8.290 nan 0.000 0.485 185 I N 2.129 122.540 120.570 -0.264 0.000 2.382 185 I HA 0.243 4.413 4.170 0.000 0.000 0.285 185 I C -0.083 175.754 176.117 -0.466 0.000 1.007 185 I CA -0.818 60.272 61.300 -0.351 0.000 1.142 185 I CB 1.170 38.943 38.000 -0.379 0.000 1.289 185 I HN 0.563 nan 8.210 nan 0.000 0.453 186 H N 6.979 125.725 119.070 -0.540 0.000 2.580 186 H HA 0.275 4.831 4.556 0.000 0.000 0.322 186 H C -0.893 174.181 175.328 -0.423 0.000 1.082 186 H CA -0.224 55.547 56.048 -0.462 0.000 1.383 186 H CB 0.770 30.305 29.762 -0.377 0.000 1.450 186 H HN 0.483 nan 8.280 nan 0.000 0.505 187 H N 6.601 125.325 119.070 -0.578 0.000 2.691 187 H HA 0.215 4.771 4.556 0.000 0.000 0.281 187 H C -2.362 172.679 175.328 -0.479 0.000 1.121 187 H CA -1.831 53.990 56.048 -0.378 0.000 1.254 187 H CB 1.173 30.843 29.762 -0.152 0.000 1.390 187 H HN 0.528 nan 8.280 nan 0.000 0.491 188 P HA -0.076 nan 4.420 nan 0.000 0.270 188 P C 1.073 178.426 177.300 0.088 0.000 1.227 188 P CA 0.150 63.262 63.100 0.019 0.000 0.788 188 P CB 0.969 32.800 31.700 0.218 0.000 0.926 189 S N -0.847 114.937 115.700 0.140 0.000 2.406 189 S HA 0.021 4.492 4.470 0.000 0.000 0.224 189 S C 0.871 175.522 174.600 0.086 0.000 1.030 189 S CA 0.977 59.242 58.200 0.107 0.000 0.958 189 S CB -0.559 62.709 63.200 0.114 0.000 0.811 189 S HN 0.627 nan 8.310 nan 0.000 0.489 190 T N 0.464 115.074 114.554 0.094 0.000 2.906 190 T HA 0.493 4.843 4.350 0.000 0.000 0.295 190 T C 0.986 175.733 174.700 0.078 0.000 1.061 190 T CA -0.038 62.106 62.100 0.074 0.000 1.000 190 T CB 1.809 70.714 68.868 0.062 0.000 1.103 190 T HN 0.223 nan 8.240 nan 0.000 0.486 191 S N 2.145 117.883 115.700 0.064 0.000 2.442 191 S HA -0.005 4.465 4.470 0.000 0.000 0.236 191 S C 2.265 176.900 174.600 0.057 0.000 1.007 191 S CA 0.908 59.146 58.200 0.063 0.000 0.965 191 S CB -0.749 62.481 63.200 0.050 0.000 0.773 191 S HN 0.947 nan 8.310 nan 0.000 0.504 192 A N 1.985 124.833 122.820 0.048 0.000 1.897 192 A HA -0.013 4.307 4.320 0.000 0.000 0.215 192 A C 1.894 179.498 177.584 0.034 0.000 1.181 192 A CA 1.473 53.531 52.037 0.035 0.000 0.620 192 A CB -0.862 18.155 19.000 0.028 0.000 0.821 192 A HN 0.467 nan 8.150 nan 0.000 0.443 193 D N -1.112 119.321 120.400 0.055 0.000 2.178 193 D HA -0.114 4.526 4.640 0.000 0.000 0.202 193 D C 2.081 178.417 176.300 0.061 0.000 0.974 193 D CA 1.428 55.465 54.000 0.061 0.000 0.841 193 D CB -0.096 40.777 40.800 0.121 0.000 0.953 193 D HN 0.544 nan 8.370 nan 0.000 0.478 194 Q N 0.918 120.780 119.800 0.104 0.000 1.993 194 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 194 Q C 2.006 178.066 176.000 0.100 0.000 0.984 194 Q CA 1.981 57.880 55.803 0.161 0.000 0.837 194 Q CB -0.368 28.464 28.738 0.158 0.000 0.902 194 Q HN 0.469 nan 8.270 nan 0.000 0.423 195 Q N -0.854 118.982 119.800 0.060 0.000 2.224 195 Q HA -0.063 4.277 4.340 0.000 0.000 0.203 195 Q C 2.110 178.101 176.000 -0.015 0.000 0.970 195 Q CA 1.455 57.280 55.803 0.037 0.000 0.865 195 Q CB -0.388 28.370 28.738 0.033 0.000 0.922 195 Q HN 0.308 nan 8.270 nan 0.000 0.445 196 S N 0.408 116.081 115.700 -0.044 0.000 2.402 196 S HA -0.026 4.444 4.470 0.000 0.000 0.229 196 S C 1.749 176.237 174.600 -0.187 0.000 1.021 196 S CA 0.671 58.817 58.200 -0.089 0.000 0.974 196 S CB -0.023 63.132 63.200 -0.075 0.000 0.800 196 S HN 0.459 nan 8.310 nan 0.000 0.484 197 L N -1.095 119.937 121.223 -0.318 0.000 2.221 197 L HA 0.274 4.615 4.340 0.000 0.000 0.202 197 L C -0.385 176.086 176.870 -0.665 0.000 1.074 197 L CA 0.340 54.765 54.840 -0.692 0.000 0.795 197 L CB 0.170 41.529 42.059 -1.166 0.000 0.960 197 L HN 0.322 nan 8.230 nan 0.000 0.458 198 Y N -1.521 118.824 120.300 0.076 0.000 2.317 198 Y HA 0.210 4.760 4.550 0.000 0.000 0.329 198 Y C 0.661 176.583 175.900 0.037 0.000 1.101 198 Y CA -0.855 57.312 58.100 0.113 0.000 1.228 198 Y CB 0.824 39.248 38.460 -0.060 0.000 1.123 198 Y HN -0.162 nan 8.280 nan 0.000 0.457 199 Q N 1.053 120.938 119.800 0.141 0.000 2.315 199 Q HA -0.175 4.165 4.340 0.000 0.000 0.213 199 Q C -0.162 175.882 176.000 0.072 0.000 0.994 199 Q CA 1.411 57.264 55.803 0.084 0.000 0.906 199 Q CB -0.085 28.712 28.738 0.099 0.000 0.918 199 Q HN 0.649 nan 8.270 nan 0.000 0.427 200 N N -0.918 117.823 118.700 0.068 0.000 2.508 200 N HA 0.147 4.887 4.740 0.000 0.000 0.264 200 N C 0.411 175.949 175.510 0.047 0.000 1.216 200 N CA 0.681 53.753 53.050 0.037 0.000 0.943 200 N CB 0.941 39.425 38.487 -0.006 0.000 1.113 200 N HN 0.058 nan 8.380 nan 0.000 0.447 201 A N 0.676 123.522 122.820 0.042 0.000 1.924 201 A HA 0.003 4.323 4.320 0.000 0.000 0.211 201 A C 0.377 177.988 177.584 0.045 0.000 1.198 201 A CA 0.734 52.801 52.037 0.049 0.000 0.657 201 A CB -0.019 19.006 19.000 0.043 0.000 0.852 201 A HN 0.613 nan 8.150 nan 0.000 0.454 202 D N 0.769 121.192 120.400 0.039 0.000 2.473 202 D HA 0.436 5.076 4.640 0.000 0.000 0.226 202 D C 0.043 176.374 176.300 0.052 0.000 1.089 202 D CA 0.244 54.272 54.000 0.046 0.000 0.883 202 D CB 0.609 41.436 40.800 0.046 0.000 1.029 202 D HN 0.385 nan 8.370 nan 0.000 0.517 203 T N 0.084 114.658 114.554 0.033 0.000 2.927 203 T HA 0.759 5.109 4.350 0.000 0.000 0.286 203 T C -0.608 174.150 174.700 0.097 0.000 1.040 203 T CA -0.853 61.241 62.100 -0.010 0.000 1.010 203 T CB 1.377 70.135 68.868 -0.183 0.000 1.177 203 T HN 0.306 nan 8.240 nan 0.000 0.546 204 Y N -1.678 118.580 120.300 -0.069 0.000 2.558 204 Y HA 0.703 5.253 4.550 0.000 0.000 0.333 204 Y C -1.978 173.931 175.900 0.015 0.000 1.125 204 Y CA -1.561 56.536 58.100 -0.006 0.000 1.039 204 Y CB 0.826 39.293 38.460 0.012 0.000 1.331 204 Y HN 0.566 nan 8.280 nan 0.000 0.456 205 V N 4.154 124.170 119.914 0.170 0.000 2.555 205 V HA 0.557 4.677 4.120 0.000 0.000 0.302 205 V C -1.170 175.209 176.094 0.476 0.000 1.038 205 V CA -0.771 61.628 62.300 0.166 0.000 0.887 205 V CB 1.701 33.591 31.823 0.112 0.000 0.991 205 V HN 0.792 nan 8.190 nan 0.000 0.434 206 F N 4.212 124.282 119.950 0.200 0.000 2.539 206 F HA 0.790 5.317 4.527 0.000 0.000 0.318 206 F C -0.987 174.812 175.800 -0.001 0.000 1.135 206 F CA -0.531 57.561 58.000 0.153 0.000 0.915 206 F CB 1.824 40.918 39.000 0.157 0.000 1.176 206 F HN 0.278 nan 8.300 nan 0.000 0.440 207 V N 5.234 124.665 119.914 -0.804 0.000 2.444 207 V HA 0.855 4.975 4.120 0.000 0.000 0.294 207 V C -0.115 175.363 176.094 -1.027 0.000 1.022 207 V CA -0.483 61.202 62.300 -1.024 0.000 0.850 207 V CB 1.317 32.478 31.823 -1.103 0.000 0.992 207 V HN 1.018 nan 8.190 nan 0.000 0.426 208 G N 2.536 110.791 108.800 -0.908 0.000 2.682 208 G HA2 0.750 4.710 3.960 0.000 0.000 0.300 208 G HA3 0.750 4.710 3.960 0.000 0.000 0.300 208 G C -0.620 174.153 174.900 -0.212 0.000 1.391 208 G CA 0.094 44.918 45.100 -0.459 0.000 0.990 208 G HN 0.904 nan 8.290 nan 0.000 0.501 209 S N -0.393 115.282 115.700 -0.042 0.000 2.971 209 S HA 0.604 5.074 4.470 0.000 0.000 0.320 209 S C 1.275 175.901 174.600 0.044 0.000 1.111 209 S CA 0.214 58.418 58.200 0.007 0.000 0.870 209 S CB 1.114 64.338 63.200 0.040 0.000 1.331 209 S HN 0.437 nan 8.310 nan 0.000 0.635 210 S N 0.931 116.663 115.700 0.053 0.000 2.423 210 S HA -0.024 4.446 4.470 0.000 0.000 0.231 210 S C 1.876 176.508 174.600 0.054 0.000 1.014 210 S CA 1.339 59.568 58.200 0.049 0.000 0.965 210 S CB -0.492 62.736 63.200 0.046 0.000 0.785 210 S HN 0.729 nan 8.310 nan 0.000 0.495 211 R N -1.035 119.511 120.500 0.076 0.000 2.276 211 R HA 0.232 4.572 4.340 0.000 0.000 0.195 211 R C 0.363 176.710 176.300 0.079 0.000 0.908 211 R CA -0.188 55.956 56.100 0.074 0.000 1.083 211 R CB -0.212 30.143 30.300 0.092 0.000 1.182 211 R HN 0.357 nan 8.270 nan 0.000 0.608 212 Y N 1.793 122.082 120.300 -0.019 0.000 2.301 212 Y HA 0.424 4.974 4.550 0.000 0.000 0.325 212 Y C -0.650 175.187 175.900 -0.105 0.000 1.203 212 Y CA 0.254 58.327 58.100 -0.045 0.000 1.255 212 Y CB 1.521 39.964 38.460 -0.029 0.000 1.232 212 Y HN 0.125 nan 8.280 nan 0.000 0.501 213 S N 5.392 120.810 115.700 -0.470 0.000 2.590 213 S HA 0.458 4.928 4.470 0.000 0.000 0.286 213 S C -1.828 172.521 174.600 -0.418 0.000 1.147 213 S CA -0.845 57.183 58.200 -0.287 0.000 0.963 213 S CB 0.487 63.664 63.200 -0.039 0.000 1.124 213 S HN 0.742 nan 8.310 nan 0.000 0.458 214 K N 2.828 123.008 120.400 -0.367 0.000 2.569 214 K HA 0.393 4.713 4.320 0.000 0.000 0.259 214 K C -1.885 174.501 176.600 -0.357 0.000 0.932 214 K CA -0.656 55.389 56.287 -0.403 0.000 0.833 214 K CB 1.519 33.640 32.500 -0.632 0.000 1.340 214 K HN 0.501 nan 8.250 nan 0.000 0.429 215 K N 3.974 124.224 120.400 -0.249 0.000 2.206 215 K HA 0.422 4.742 4.320 0.000 0.000 0.264 215 K C -1.406 175.004 176.600 -0.316 0.000 0.967 215 K CA -0.565 55.689 56.287 -0.056 0.000 0.844 215 K CB 0.598 33.133 32.500 0.059 0.000 1.099 215 K HN 0.350 nan 8.250 nan 0.000 0.441 216 F N 2.926 122.953 119.950 0.129 0.000 2.436 216 F HA 0.405 4.932 4.527 0.000 0.000 0.340 216 F C 0.422 176.286 175.800 0.105 0.000 1.113 216 F CA -0.869 57.181 58.000 0.085 0.000 1.022 216 F CB 1.421 40.438 39.000 0.029 0.000 1.128 216 F HN 0.114 nan 8.300 nan 0.000 0.466 217 K N 3.779 124.339 120.400 0.267 0.000 2.339 217 K HA 0.403 4.723 4.320 0.000 0.000 0.264 217 K C -2.692 174.048 176.600 0.232 0.000 0.986 217 K CA -2.211 54.194 56.287 0.197 0.000 0.866 217 K CB 1.748 34.326 32.500 0.129 0.000 1.103 217 K HN 0.219 nan 8.250 nan 0.000 0.441 218 P HA 0.019 nan 4.420 nan 0.000 0.263 218 P C -0.828 176.640 177.300 0.280 0.000 1.195 218 P CA 0.203 63.421 63.100 0.197 0.000 0.762 218 P CB 0.405 32.119 31.700 0.024 0.000 0.799 219 E N 3.460 123.933 120.200 0.455 0.000 1.993 219 E HA 0.242 4.592 4.350 0.000 0.000 0.271 219 E C -0.138 176.526 176.600 0.107 0.000 1.008 219 E CA -0.348 56.130 56.400 0.130 0.000 0.814 219 E CB 0.313 29.965 29.700 -0.081 0.000 1.098 219 E HN 0.428 nan 8.360 nan 0.000 0.407 220 I N 3.023 123.650 120.570 0.095 0.000 2.337 220 I HA 0.430 4.601 4.170 0.000 0.000 0.291 220 I C 0.283 176.432 176.117 0.054 0.000 1.046 220 I CA 0.020 61.368 61.300 0.080 0.000 1.324 220 I CB 0.736 38.785 38.000 0.082 0.000 1.409 220 I HN 0.509 nan 8.210 nan 0.000 0.494 221 A N 6.783 129.632 122.820 0.049 0.000 2.515 221 A HA 0.631 4.951 4.320 0.000 0.000 0.292 221 A C -1.369 176.240 177.584 0.041 0.000 1.065 221 A CA -0.635 51.424 52.037 0.037 0.000 0.641 221 A CB 1.125 20.137 19.000 0.021 0.000 1.306 221 A HN 0.380 nan 8.150 nan 0.000 0.441 222 I N 1.427 122.018 120.570 0.035 0.000 2.297 222 I HA 0.394 4.564 4.170 0.000 0.000 0.291 222 I C 0.205 176.339 176.117 0.028 0.000 1.033 222 I CA -0.086 61.236 61.300 0.036 0.000 1.253 222 I CB 0.450 38.470 38.000 0.033 0.000 1.396 222 I HN 0.599 nan 8.210 nan 0.000 0.476 223 R N 6.715 127.233 120.500 0.030 0.000 2.536 223 R HA 0.498 4.838 4.340 0.000 0.000 0.279 223 R C -2.358 173.954 176.300 0.019 0.000 1.001 223 R CA -1.621 54.492 56.100 0.022 0.000 1.027 223 R CB 0.126 30.439 30.300 0.022 0.000 1.096 223 R HN 0.294 nan 8.270 nan 0.000 0.502 224 P HA -0.058 nan 4.420 nan 0.000 0.261 224 P C -0.883 176.421 177.300 0.007 0.000 1.183 224 P CA 0.257 63.364 63.100 0.011 0.000 0.761 224 P CB 0.361 32.067 31.700 0.009 0.000 0.785 225 K N 2.025 122.428 120.400 0.005 0.000 2.453 225 K HA 0.137 4.457 4.320 0.000 0.000 0.280 225 K C -0.415 176.179 176.600 -0.010 0.000 1.045 225 K CA 0.163 56.448 56.287 -0.003 0.000 1.059 225 K CB 0.068 32.568 32.500 0.000 0.000 0.901 225 K HN 0.208 nan 8.250 nan 0.000 0.475 226 V N 5.201 125.100 119.914 -0.025 0.000 2.376 226 V HA 0.235 4.355 4.120 0.000 0.000 0.287 226 V C 0.169 176.231 176.094 -0.053 0.000 1.015 226 V CA -0.793 61.490 62.300 -0.028 0.000 0.834 226 V CB 0.985 32.797 31.823 -0.018 0.000 1.001 226 V HN 0.868 nan 8.190 nan 0.000 0.428 227 R N 3.543 124.022 120.500 -0.035 0.000 3.423 227 R HA -0.192 4.148 4.340 0.000 0.000 0.271 227 R C 0.491 176.761 176.300 -0.050 0.000 1.093 227 R CA 0.728 56.805 56.100 -0.039 0.000 0.730 227 R CB -1.405 28.867 30.300 -0.047 0.000 1.190 227 R HN 0.947 nan 8.270 nan 0.000 0.437 228 D N -1.792 118.589 120.400 -0.032 0.000 2.792 228 D HA -0.160 4.480 4.640 0.000 0.000 0.192 228 D C -0.528 175.757 176.300 -0.025 0.000 1.007 228 D CA 1.749 55.738 54.000 -0.017 0.000 1.020 228 D CB -0.217 40.582 40.800 -0.001 0.000 1.089 228 D HN 0.380 nan 8.370 nan 0.000 0.438 229 Q N 0.031 119.782 119.800 -0.082 0.000 2.303 229 Q HA 0.487 4.827 4.340 0.000 0.000 0.257 229 Q C 1.068 177.047 176.000 -0.035 0.000 0.941 229 Q CA 0.556 56.299 55.803 -0.099 0.000 0.931 229 Q CB 1.134 29.630 28.738 -0.404 0.000 1.215 229 Q HN 0.482 nan 8.270 nan 0.000 0.437 230 E N 2.111 122.332 120.200 0.035 0.000 2.447 230 E HA 0.180 4.530 4.350 0.000 0.000 0.195 230 E C 0.819 177.467 176.600 0.081 0.000 1.028 230 E CA 0.610 57.039 56.400 0.049 0.000 0.876 230 E CB 0.379 30.112 29.700 0.055 0.000 0.885 230 E HN 0.660 nan 8.360 nan 0.000 0.500 231 G N -0.158 108.728 108.800 0.144 0.000 2.502 231 G HA2 0.569 4.529 3.960 0.000 0.000 0.305 231 G HA3 0.569 4.529 3.960 0.000 0.000 0.305 231 G C -0.090 174.961 174.900 0.252 0.000 1.190 231 G CA -0.546 44.678 45.100 0.207 0.000 0.933 231 G HN 0.129 nan 8.290 nan 0.000 0.503 232 R N -0.712 119.935 120.500 0.244 0.000 2.892 232 R HA 0.613 4.954 4.340 0.000 0.000 0.265 232 R C -0.957 175.506 176.300 0.271 0.000 1.025 232 R CA -0.999 55.265 56.100 0.274 0.000 0.982 232 R CB 1.971 32.341 30.300 0.116 0.000 1.185 232 R HN 0.571 nan 8.270 nan 0.000 0.484 233 M N 2.125 121.823 119.600 0.163 0.000 2.122 233 M HA 0.347 4.827 4.480 0.000 0.000 0.269 233 M C -1.613 174.357 176.300 -0.551 0.000 0.954 233 M CA -0.593 54.581 55.300 -0.210 0.000 0.998 233 M CB 1.295 33.650 32.600 -0.409 0.000 1.755 233 M HN 0.326 nan 8.290 nan 0.000 0.459 234 N N 3.615 122.080 118.700 -0.391 0.000 2.499 234 N HA 0.353 5.093 4.740 0.000 0.000 0.281 234 N C -1.821 173.198 175.510 -0.818 0.000 1.098 234 N CA 0.209 52.970 53.050 -0.482 0.000 0.979 234 N CB 0.593 39.010 38.487 -0.116 0.000 1.121 234 N HN 0.466 nan 8.380 nan 0.000 0.466 235 Y N 1.455 121.358 120.300 -0.662 0.000 2.331 235 Y HA 0.407 4.957 4.550 0.000 0.000 0.338 235 Y C -0.432 174.794 175.900 -1.123 0.000 0.992 235 Y CA -0.682 56.890 58.100 -0.880 0.000 1.121 235 Y CB 0.825 38.571 38.460 -1.190 0.000 1.184 235 Y HN 0.407 nan 8.280 nan 0.000 0.469 236 Y N 2.338 122.130 120.300 -0.848 0.000 2.562 236 Y HA 0.537 5.087 4.550 0.000 0.000 0.343 236 Y C -0.446 174.813 175.900 -1.068 0.000 1.025 236 Y CA -1.591 55.895 58.100 -1.024 0.000 1.082 236 Y CB 1.909 39.525 38.460 -1.407 0.000 1.264 236 Y HN 0.682 nan 8.280 nan 0.000 0.478 237 W N -0.145 120.768 121.300 -0.646 0.000 3.074 237 W HA 0.746 5.406 4.660 0.000 0.000 0.332 237 W C -1.952 174.542 176.519 -0.043 0.000 1.253 237 W CA -1.015 56.151 57.345 -0.298 0.000 1.180 237 W CB 1.587 31.038 29.460 -0.014 0.000 1.445 237 W HN 0.626 nan 8.180 nan 0.000 0.573 238 T N 0.845 115.662 114.554 0.439 0.000 2.827 238 T HA 0.493 4.843 4.350 0.000 0.000 0.328 238 T C -2.043 172.923 174.700 0.443 0.000 1.598 238 T CA -0.651 61.608 62.100 0.264 0.000 1.043 238 T CB 1.333 70.209 68.868 0.014 0.000 1.447 238 T HN 0.473 nan 8.240 nan 0.000 0.491 239 L N 3.344 124.786 121.223 0.365 0.000 2.301 239 L HA 0.600 4.940 4.340 0.000 0.000 0.278 239 L C 0.286 177.295 176.870 0.233 0.000 1.022 239 L CA -1.072 53.961 54.840 0.321 0.000 0.854 239 L CB 1.516 43.771 42.059 0.326 0.000 1.226 239 L HN 0.511 nan 8.230 nan 0.000 0.429 240 V N 3.318 123.367 119.914 0.224 0.000 2.455 240 V HA 0.269 4.389 4.120 0.000 0.000 0.273 240 V C 0.541 176.734 176.094 0.164 0.000 1.045 240 V CA -0.443 61.969 62.300 0.186 0.000 0.976 240 V CB 0.946 32.892 31.823 0.205 0.000 0.993 240 V HN 0.620 nan 8.190 nan 0.000 0.475 241 E N 6.714 126.990 120.200 0.126 0.000 2.418 241 E HA 0.227 4.577 4.350 0.000 0.000 0.261 241 E C -2.407 174.241 176.600 0.081 0.000 1.070 241 E CA -1.746 54.713 56.400 0.099 0.000 0.931 241 E CB 0.112 29.860 29.700 0.079 0.000 0.954 241 E HN 0.612 nan 8.360 nan 0.000 0.439 242 P HA -0.006 nan 4.420 nan 0.000 0.263 242 P C 0.662 177.972 177.300 0.017 0.000 1.195 242 P CA 1.091 64.213 63.100 0.037 0.000 0.762 242 P CB 0.315 32.032 31.700 0.029 0.000 0.799 243 G N 1.704 110.499 108.800 -0.008 0.000 2.176 243 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 243 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 243 G C 0.152 175.042 174.900 -0.017 0.000 0.979 243 G CA 0.073 45.160 45.100 -0.022 0.000 0.641 243 G HN 0.608 nan 8.290 nan 0.000 0.530 244 D N 0.862 121.264 120.400 0.002 0.000 2.277 244 D HA 0.625 5.265 4.640 0.000 0.000 0.250 244 D C 0.407 176.708 176.300 0.001 0.000 1.032 244 D CA -0.278 53.732 54.000 0.016 0.000 0.947 244 D CB 0.889 41.719 40.800 0.050 0.000 1.159 244 D HN 0.568 nan 8.370 nan 0.000 0.460 245 K N 1.573 121.980 120.400 0.011 0.000 2.375 245 K HA 0.601 4.921 4.320 0.000 0.000 0.249 245 K C -1.068 175.567 176.600 0.058 0.000 0.942 245 K CA -0.967 55.331 56.287 0.018 0.000 0.806 245 K CB 1.881 34.376 32.500 -0.009 0.000 1.227 245 K HN 0.429 nan 8.250 nan 0.000 0.430 246 I N 2.006 122.646 120.570 0.116 0.000 2.433 246 I HA 0.291 4.461 4.170 0.000 0.000 0.292 246 I C -1.235 174.888 176.117 0.011 0.000 1.001 246 I CA -0.378 60.929 61.300 0.011 0.000 1.119 246 I CB 2.170 40.172 38.000 0.004 0.000 1.289 246 I HN 0.787 nan 8.210 nan 0.000 0.438 247 T N 7.159 121.607 114.554 -0.178 0.000 2.859 247 T HA 0.571 4.921 4.350 0.000 0.000 0.281 247 T C -0.860 173.597 174.700 -0.404 0.000 1.005 247 T CA -0.092 61.962 62.100 -0.078 0.000 1.025 247 T CB 0.834 69.727 68.868 0.041 0.000 0.977 247 T HN 0.267 nan 8.240 nan 0.000 0.458 248 F N 1.374 121.313 119.950 -0.018 0.000 2.561 248 F HA 0.631 5.158 4.527 0.000 0.000 0.321 248 F C 0.481 176.284 175.800 0.006 0.000 1.065 248 F CA -1.002 56.940 58.000 -0.097 0.000 0.934 248 F CB 1.814 40.716 39.000 -0.164 0.000 1.215 248 F HN 0.450 nan 8.300 nan 0.000 0.471 249 E N 1.512 121.823 120.200 0.185 0.000 2.367 249 E HA 0.678 5.028 4.350 0.000 0.000 0.292 249 E C -2.021 174.578 176.600 -0.002 0.000 0.900 249 E CA -0.457 56.035 56.400 0.152 0.000 0.807 249 E CB 1.367 31.243 29.700 0.292 0.000 1.337 249 E HN 0.805 nan 8.360 nan 0.000 0.394 250 A N 2.237 124.980 122.820 -0.128 0.000 2.486 250 A HA 0.549 4.869 4.320 0.000 0.000 0.300 250 A C 0.089 177.479 177.584 -0.323 0.000 1.048 250 A CA -0.425 51.427 52.037 -0.307 0.000 0.696 250 A CB 1.682 20.554 19.000 -0.214 0.000 1.278 250 A HN 0.563 nan 8.150 nan 0.000 0.405 251 T N -1.348 112.852 114.554 -0.591 0.000 3.176 251 T HA 0.560 4.911 4.350 0.000 0.000 0.263 251 T C 0.719 174.787 174.700 -1.054 0.000 1.021 251 T CA 0.460 62.231 62.100 -0.549 0.000 0.905 251 T CB -0.323 68.305 68.868 -0.399 0.000 1.057 251 T HN 2.418 nan 8.240 nan 0.000 0.558 252 G N 1.084 109.225 108.800 -1.098 0.000 2.359 252 G HA2 0.224 4.184 3.960 0.000 0.000 0.314 252 G HA3 0.224 4.184 3.960 0.000 0.000 0.314 252 G C -0.358 173.999 174.900 -0.906 0.000 1.364 252 G CA -0.407 43.939 45.100 -1.256 0.000 0.978 252 G HN 0.071 nan 8.290 nan 0.000 0.615 253 N N -2.290 115.522 118.700 -1.481 0.000 2.828 253 N HA -0.200 4.540 4.740 0.000 0.000 0.248 253 N C 0.143 175.400 175.510 -0.421 0.000 1.044 253 N CA 1.261 53.752 53.050 -0.933 0.000 0.851 253 N CB -0.589 37.532 38.487 -0.609 0.000 1.136 253 N HN 0.972 nan 8.380 nan 0.000 0.572 254 L N 1.778 122.811 121.223 -0.316 0.000 2.264 254 L HA 0.361 4.701 4.340 0.000 0.000 0.287 254 L C -0.140 176.628 176.870 -0.170 0.000 1.039 254 L CA -0.558 54.151 54.840 -0.218 0.000 0.829 254 L CB 1.496 43.418 42.059 -0.228 0.000 1.211 254 L HN -0.061 nan 8.230 nan 0.000 0.427 255 V N 6.779 126.604 119.914 -0.149 0.000 2.352 255 V HA 0.137 4.257 4.120 0.000 0.000 0.253 255 V C 0.548 176.614 176.094 -0.046 0.000 1.083 255 V CA -0.267 61.977 62.300 -0.094 0.000 0.993 255 V CB 0.354 32.117 31.823 -0.100 0.000 1.111 255 V HN 0.634 nan 8.190 nan 0.000 0.490 256 V N 4.607 124.417 119.914 -0.174 0.000 2.924 256 V HA 0.452 4.572 4.120 0.000 0.000 0.305 256 V C -2.237 173.853 176.094 -0.007 0.000 1.073 256 V CA -2.099 60.050 62.300 -0.251 0.000 1.098 256 V CB 0.491 31.951 31.823 -0.605 0.000 1.000 256 V HN 0.583 nan 8.190 nan 0.000 0.484 257 P HA 0.319 nan 4.420 nan 0.000 0.271 257 P C -0.057 177.365 177.300 0.204 0.000 1.216 257 P CA -0.161 63.015 63.100 0.127 0.000 0.776 257 P CB 0.942 32.706 31.700 0.107 0.000 0.881 258 R N 2.202 122.755 120.500 0.089 0.000 2.144 258 R HA 0.163 4.503 4.340 0.000 0.000 0.195 258 R C -0.197 175.870 176.300 -0.388 0.000 1.077 258 R CA 0.396 56.477 56.100 -0.031 0.000 1.120 258 R CB 0.237 30.578 30.300 0.069 0.000 1.060 258 R HN 0.372 nan 8.270 nan 0.000 0.520 259 Y N 0.251 120.386 120.300 -0.276 0.000 2.377 259 Y HA 0.625 5.175 4.550 0.000 0.000 0.339 259 Y C 0.155 175.572 175.900 -0.805 0.000 1.011 259 Y CA -0.696 57.062 58.100 -0.570 0.000 1.093 259 Y CB 2.093 40.236 38.460 -0.529 0.000 1.201 259 Y HN 0.193 nan 8.280 nan 0.000 0.455 260 A N 2.343 124.509 122.820 -1.089 0.000 2.468 260 A HA 0.905 5.225 4.320 0.000 0.000 0.277 260 A C -1.814 174.975 177.584 -1.326 0.000 1.203 260 A CA -0.643 50.761 52.037 -1.054 0.000 0.932 260 A CB 0.823 19.223 19.000 -1.000 0.000 1.438 260 A HN 0.581 nan 8.150 nan 0.000 0.468 261 F N -0.267 119.469 119.950 -0.355 0.000 2.659 261 F HA 0.553 5.080 4.527 0.000 0.000 0.342 261 F C 0.588 176.343 175.800 -0.076 0.000 1.168 261 F CA -0.405 57.408 58.000 -0.312 0.000 1.003 261 F CB 1.578 40.242 39.000 -0.562 0.000 1.267 261 F HN 0.655 nan 8.300 nan 0.000 0.463 262 A N 5.458 128.435 122.820 0.263 0.000 2.491 262 A HA 0.567 4.887 4.320 0.000 0.000 0.261 262 A C -0.250 177.343 177.584 0.015 0.000 1.101 262 A CA 0.111 52.243 52.037 0.159 0.000 0.772 262 A CB 0.260 19.306 19.000 0.077 0.000 1.043 262 A HN 0.869 nan 8.150 nan 0.000 0.501 263 M N 2.683 122.315 119.600 0.053 0.000 2.322 263 M HA 0.381 4.861 4.480 0.000 0.000 0.286 263 M C -1.413 174.931 176.300 0.074 0.000 1.111 263 M CA -0.102 55.235 55.300 0.063 0.000 0.941 263 M CB 1.878 34.539 32.600 0.102 0.000 1.671 263 M HN 0.761 nan 8.290 nan 0.000 0.470 264 E N 4.424 124.657 120.200 0.055 0.000 2.182 264 E HA 0.403 4.753 4.350 0.000 0.000 0.258 264 E C -1.220 175.381 176.600 0.002 0.000 0.879 264 E CA -0.593 55.826 56.400 0.031 0.000 0.754 264 E CB 1.462 31.171 29.700 0.016 0.000 1.162 264 E HN 0.600 nan 8.360 nan 0.000 0.419 265 R N 2.486 122.994 120.500 0.014 0.000 2.532 265 R HA 0.477 4.817 4.340 0.000 0.000 0.295 265 R C -0.479 175.815 176.300 -0.011 0.000 0.968 265 R CA -0.898 55.194 56.100 -0.013 0.000 0.916 265 R CB 1.054 31.366 30.300 0.021 0.000 1.124 265 R HN 0.366 nan 8.270 nan 0.000 0.463 266 N N 1.700 120.381 118.700 -0.032 0.000 2.392 266 N HA 0.361 5.101 4.740 0.000 0.000 0.283 266 N C -0.789 174.719 175.510 -0.004 0.000 1.003 266 N CA -0.842 52.199 53.050 -0.015 0.000 0.892 266 N CB 2.018 40.491 38.487 -0.024 0.000 1.193 266 N HN 0.662 nan 8.380 nan 0.000 0.487 267 A N 1.256 124.083 122.820 0.010 0.000 2.425 267 A HA 0.551 4.871 4.320 0.000 0.000 0.242 267 A C 1.280 178.872 177.584 0.013 0.000 1.077 267 A CA 0.454 52.501 52.037 0.017 0.000 0.781 267 A CB -0.380 18.635 19.000 0.024 0.000 1.020 267 A HN 1.247 nan 8.150 nan 0.000 0.494 268 G N -0.223 108.587 108.800 0.016 0.000 2.288 268 G HA2 0.090 4.050 3.960 0.000 0.000 0.205 268 G HA3 0.090 4.050 3.960 0.000 0.000 0.205 268 G C 0.056 174.964 174.900 0.013 0.000 1.071 268 G CA 0.513 45.620 45.100 0.012 0.000 0.788 268 G HN 1.484 nan 8.290 nan 0.000 0.491 269 S N -1.702 114.011 115.700 0.021 0.000 2.998 269 S HA 1.013 5.483 4.470 0.000 0.000 0.307 269 S C 0.611 175.224 174.600 0.022 0.000 1.063 269 S CA 0.639 58.859 58.200 0.034 0.000 0.895 269 S CB 1.786 65.035 63.200 0.081 0.000 1.362 269 S HN 1.871 nan 8.310 nan 0.000 0.657 270 G N -0.239 108.584 108.800 0.038 0.000 2.682 270 G HA2 0.630 4.590 3.960 0.000 0.000 0.303 270 G HA3 0.630 4.590 3.960 0.000 0.000 0.303 270 G C -2.068 172.849 174.900 0.029 0.000 1.341 270 G CA -0.620 44.483 45.100 0.006 0.000 0.784 270 G HN 0.685 nan 8.290 nan 0.000 0.497 271 I N 0.820 121.378 120.570 -0.020 0.000 2.468 271 I HA 0.385 4.555 4.170 0.000 0.000 0.285 271 I C -0.620 175.467 176.117 -0.050 0.000 1.039 271 I CA -0.432 60.847 61.300 -0.035 0.000 1.074 271 I CB 2.042 39.984 38.000 -0.096 0.000 1.228 271 I HN 0.195 nan 8.210 nan 0.000 0.436 272 I N 6.820 127.378 120.570 -0.020 0.000 2.315 272 I HA 0.305 4.475 4.170 0.000 0.000 0.291 272 I C -0.480 175.589 176.117 -0.079 0.000 1.006 272 I CA -0.638 60.627 61.300 -0.059 0.000 1.265 272 I CB 1.371 39.342 38.000 -0.048 0.000 1.387 272 I HN 0.382 nan 8.210 nan 0.000 0.475 273 I N 6.264 126.780 120.570 -0.090 0.000 2.287 273 I HA 0.237 4.407 4.170 0.000 0.000 0.290 273 I C 0.285 176.356 176.117 -0.077 0.000 1.069 273 I CA 0.520 61.767 61.300 -0.089 0.000 1.237 273 I CB 0.754 38.709 38.000 -0.075 0.000 1.418 273 I HN 0.470 nan 8.210 nan 0.000 0.481 274 S N 3.615 119.275 115.700 -0.068 0.000 2.570 274 S HA 0.406 4.876 4.470 0.000 0.000 0.270 274 S C 0.049 174.646 174.600 -0.005 0.000 1.149 274 S CA -0.685 57.489 58.200 -0.043 0.000 0.837 274 S CB 1.442 64.611 63.200 -0.051 0.000 1.124 274 S HN 0.572 nan 8.310 nan 0.000 0.465 275 D N 1.438 121.843 120.400 0.008 0.000 2.305 275 D HA 0.071 4.711 4.640 0.000 0.000 0.206 275 D C 0.242 176.574 176.300 0.054 0.000 0.974 275 D CA 0.628 54.648 54.000 0.034 0.000 0.871 275 D CB -0.076 40.736 40.800 0.020 0.000 0.947 275 D HN 0.591 nan 8.370 nan 0.000 0.516 276 T N 3.417 117.996 114.554 0.042 0.000 2.939 276 T HA 0.044 4.394 4.350 0.000 0.000 0.312 276 T C -2.360 172.383 174.700 0.071 0.000 1.064 276 T CA -0.708 61.422 62.100 0.050 0.000 1.136 276 T CB 0.634 69.523 68.868 0.035 0.000 1.035 276 T HN -0.037 nan 8.240 nan 0.000 0.538 277 P HA 0.174 nan 4.420 nan 0.000 0.268 277 P C -0.129 177.238 177.300 0.112 0.000 1.204 277 P CA -0.442 62.702 63.100 0.073 0.000 0.768 277 P CB 0.412 32.202 31.700 0.150 0.000 0.842 278 V N 5.202 125.107 119.914 -0.016 0.000 2.715 278 V HA 0.145 4.265 4.120 0.000 0.000 0.299 278 V C -0.276 175.831 176.094 0.022 0.000 1.054 278 V CA 0.352 62.651 62.300 -0.002 0.000 1.077 278 V CB -0.089 31.646 31.823 -0.146 0.000 0.972 278 V HN 0.525 nan 8.190 nan 0.000 0.484 279 H N 3.252 122.304 119.070 -0.031 0.000 2.928 279 H HA 0.296 4.852 4.556 0.000 0.000 0.371 279 H C -1.257 174.063 175.328 -0.014 0.000 1.186 279 H CA -0.648 55.387 56.048 -0.023 0.000 1.134 279 H CB 2.114 31.873 29.762 -0.005 0.000 1.824 279 H HN 0.746 nan 8.280 nan 0.000 0.554 280 D N 2.231 122.667 120.400 0.059 0.000 2.558 280 D HA 0.207 4.847 4.640 0.000 0.000 0.221 280 D C -0.510 175.844 176.300 0.090 0.000 1.143 280 D CA -0.104 53.925 54.000 0.048 0.000 1.010 280 D CB -0.926 39.876 40.800 0.003 0.000 1.068 280 D HN 0.488 nan 8.370 nan 0.000 0.511 281 c N 1.205 119.862 118.600 0.095 0.000 3.241 281 c HA 0.668 5.238 4.570 0.000 0.000 0.312 281 c C -0.382 173.743 174.090 0.060 0.000 1.350 281 c CA -1.226 55.148 56.329 0.074 0.000 1.415 281 c CB 1.371 43.924 42.510 0.071 0.000 1.770 281 c HN 0.322 nan 8.230 nan 0.000 0.466 282 N N 0.732 119.458 118.700 0.043 0.000 2.430 282 N HA 0.783 5.523 4.740 0.000 0.000 0.292 282 N C -0.693 174.837 175.510 0.033 0.000 1.051 282 N CA 0.370 53.443 53.050 0.039 0.000 0.917 282 N CB 1.937 40.442 38.487 0.029 0.000 1.164 282 N HN 0.968 nan 8.380 nan 0.000 0.484 283 T N -0.758 113.817 114.554 0.036 0.000 2.868 283 T HA 0.286 4.636 4.350 0.000 0.000 0.306 283 T C 0.453 175.162 174.700 0.015 0.000 1.224 283 T CA -0.325 61.788 62.100 0.022 0.000 1.012 283 T CB 1.356 70.235 68.868 0.019 0.000 1.221 283 T HN 0.380 nan 8.240 nan 0.000 0.499 284 T N 0.629 115.184 114.554 0.002 0.000 3.001 284 T HA 0.300 4.650 4.350 0.000 0.000 0.251 284 T C 0.153 174.841 174.700 -0.020 0.000 1.040 284 T CA 0.068 62.165 62.100 -0.005 0.000 0.985 284 T CB -0.239 68.625 68.868 -0.006 0.000 1.011 284 T HN 0.630 nan 8.240 nan 0.000 0.509 285 c N 2.065 120.648 118.600 -0.028 0.000 2.551 285 c HA 0.773 5.343 4.570 0.000 0.000 0.332 285 c C -1.344 172.703 174.090 -0.072 0.000 1.139 285 c CA -0.645 55.655 56.329 -0.048 0.000 1.328 285 c CB 1.005 43.498 42.510 -0.027 0.000 1.903 285 c HN 0.498 nan 8.230 nan 0.000 0.459 286 Q N 3.005 122.723 119.800 -0.136 0.000 2.340 286 Q HA 0.737 5.077 4.340 0.000 0.000 0.268 286 Q C -0.139 175.730 176.000 -0.217 0.000 1.031 286 Q CA 0.082 55.770 55.803 -0.193 0.000 0.804 286 Q CB 1.932 30.457 28.738 -0.354 0.000 1.286 286 Q HN 0.933 nan 8.270 nan 0.000 0.448 287 T N 0.493 114.927 114.554 -0.200 0.000 2.930 287 T HA 0.606 4.957 4.350 0.000 0.000 0.290 287 T C -2.055 172.454 174.700 -0.319 0.000 1.052 287 T CA -2.183 59.753 62.100 -0.274 0.000 1.017 287 T CB 1.427 70.148 68.868 -0.244 0.000 1.137 287 T HN 0.398 nan 8.240 nan 0.000 0.511 288 P HA 0.025 nan 4.420 nan 0.000 0.219 288 P C 0.922 178.057 177.300 -0.275 0.000 1.146 288 P CA 1.063 63.947 63.100 -0.359 0.000 0.808 288 P CB 0.079 31.485 31.700 -0.489 0.000 0.779 289 K N -1.684 118.503 120.400 -0.354 0.000 2.262 289 K HA 0.321 4.641 4.320 0.000 0.000 0.200 289 K C 1.135 177.572 176.600 -0.272 0.000 1.049 289 K CA 0.627 56.714 56.287 -0.333 0.000 0.979 289 K CB 0.154 32.345 32.500 -0.515 0.000 0.773 289 K HN 0.153 nan 8.250 nan 0.000 0.474 290 G N 0.005 108.672 108.800 -0.222 0.000 2.321 290 G HA2 0.421 4.381 3.960 0.000 0.000 0.298 290 G HA3 0.421 4.381 3.960 0.000 0.000 0.298 290 G C -1.788 173.110 174.900 -0.002 0.000 1.385 290 G CA -0.559 44.553 45.100 0.021 0.000 0.856 290 G HN 0.114 nan 8.290 nan 0.000 0.584 291 A N -0.649 122.196 122.820 0.042 0.000 2.304 291 A HA 0.814 5.134 4.320 0.000 0.000 0.271 291 A C 0.007 177.620 177.584 0.048 0.000 1.091 291 A CA -0.352 51.695 52.037 0.016 0.000 0.812 291 A CB 0.372 19.380 19.000 0.014 0.000 1.056 291 A HN 0.877 nan 8.150 nan 0.000 0.489 292 I N 1.703 122.288 120.570 0.024 0.000 2.410 292 I HA 0.187 4.357 4.170 0.000 0.000 0.286 292 I C -0.406 175.721 176.117 0.018 0.000 1.009 292 I CA -0.517 60.804 61.300 0.036 0.000 1.111 292 I CB 1.617 39.639 38.000 0.038 0.000 1.262 292 I HN 0.628 nan 8.210 nan 0.000 0.443 293 N N 4.955 123.665 118.700 0.017 0.000 2.801 293 N HA 0.275 5.015 4.740 0.000 0.000 0.235 293 N C -0.963 174.550 175.510 0.006 0.000 1.069 293 N CA 0.149 53.204 53.050 0.007 0.000 0.946 293 N CB 0.786 39.275 38.487 0.003 0.000 1.212 293 N HN 0.616 nan 8.380 nan 0.000 0.509 294 T N 0.387 114.942 114.554 0.002 0.000 2.900 294 T HA 0.404 4.754 4.350 0.000 0.000 0.303 294 T C 0.208 174.899 174.700 -0.015 0.000 1.142 294 T CA -0.407 61.691 62.100 -0.002 0.000 1.007 294 T CB 1.261 70.132 68.868 0.005 0.000 1.156 294 T HN 0.186 nan 8.240 nan 0.000 0.490 295 S N 1.647 117.335 115.700 -0.020 0.000 2.520 295 S HA 0.415 4.885 4.470 0.000 0.000 0.219 295 S C 0.600 175.166 174.600 -0.057 0.000 1.028 295 S CA -0.344 57.836 58.200 -0.034 0.000 0.921 295 S CB -0.080 63.104 63.200 -0.026 0.000 0.844 295 S HN 0.560 nan 8.310 nan 0.000 0.495 296 L N 2.488 123.682 121.223 -0.048 0.000 2.483 296 L HA 0.130 4.471 4.340 0.000 0.000 0.276 296 L C -1.621 175.148 176.870 -0.168 0.000 1.213 296 L CA -1.087 53.710 54.840 -0.073 0.000 0.843 296 L CB 0.004 42.055 42.059 -0.012 0.000 1.107 296 L HN 0.019 nan 8.230 nan 0.000 0.487 297 P HA -0.009 nan 4.420 nan 0.000 0.225 297 P C -0.628 176.146 177.300 -0.876 0.000 1.156 297 P CA 1.103 63.753 63.100 -0.749 0.000 0.787 297 P CB 0.267 31.226 31.700 -1.235 0.000 0.802 298 F N -0.572 119.381 119.950 0.004 0.000 2.576 298 F HA 0.551 5.078 4.527 0.000 0.000 0.313 298 F C -0.076 175.731 175.800 0.012 0.000 1.078 298 F CA -1.130 56.871 58.000 0.001 0.000 0.921 298 F CB 1.518 40.504 39.000 -0.023 0.000 1.232 298 F HN -0.321 nan 8.300 nan 0.000 0.459 299 Q N 0.385 120.313 119.800 0.212 0.000 2.359 299 Q HA 0.470 4.810 4.340 0.000 0.000 0.274 299 Q C -0.972 175.121 176.000 0.155 0.000 1.074 299 Q CA -0.855 55.045 55.803 0.162 0.000 0.810 299 Q CB 1.844 30.674 28.738 0.152 0.000 1.342 299 Q HN 0.503 nan 8.270 nan 0.000 0.427 300 N N 2.206 120.982 118.700 0.127 0.000 2.282 300 N HA 0.183 4.923 4.740 0.000 0.000 0.240 300 N C -0.080 175.584 175.510 0.257 0.000 1.182 300 N CA -0.129 52.980 53.050 0.098 0.000 0.874 300 N CB 0.045 38.521 38.487 -0.019 0.000 1.126 300 N HN 0.748 nan 8.380 nan 0.000 0.516 301 I N -0.519 120.207 120.570 0.260 0.000 2.193 301 I HA -0.041 4.129 4.170 0.000 0.000 0.240 301 I C 0.455 176.689 176.117 0.194 0.000 1.084 301 I CA 1.009 62.427 61.300 0.197 0.000 1.365 301 I CB -0.104 37.980 38.000 0.140 0.000 1.064 301 I HN 0.274 nan 8.210 nan 0.000 0.410 302 H N -0.744 118.341 119.070 0.026 0.000 3.085 302 H HA 0.175 4.731 4.556 -0.000 0.000 0.356 302 H C -2.290 172.697 175.328 -0.569 0.000 1.178 302 H CA -1.165 54.744 56.048 -0.231 0.000 1.214 302 H CB 2.629 32.274 29.762 -0.195 0.000 1.881 302 H HN -0.247 nan 8.280 nan 0.000 0.538 303 P HA -0.008 nan 4.420 nan 0.000 0.215 303 P C 0.299 177.434 177.300 -0.274 0.000 1.157 303 P CA 0.600 63.084 63.100 -1.027 0.000 0.856 303 P CB 0.457 31.609 31.700 -0.913 0.000 0.786 304 I N -0.356 120.236 120.570 0.037 0.000 2.452 304 I HA 0.183 4.353 4.170 0.000 0.000 0.287 304 I C 0.632 176.750 176.117 0.003 0.000 1.079 304 I CA 0.978 62.316 61.300 0.063 0.000 1.387 304 I CB 0.062 38.119 38.000 0.096 0.000 1.404 304 I HN -0.169 nan 8.210 nan 0.000 0.522 305 T N 6.972 121.492 114.554 -0.056 0.000 2.900 305 T HA 0.730 5.080 4.350 0.000 0.000 0.303 305 T C -0.833 173.802 174.700 -0.107 0.000 1.142 305 T CA -0.498 61.550 62.100 -0.086 0.000 1.007 305 T CB 1.059 69.903 68.868 -0.040 0.000 1.156 305 T HN 0.262 nan 8.240 nan 0.000 0.490 306 I N 2.448 122.927 120.570 -0.152 0.000 2.545 306 I HA 0.691 4.861 4.170 0.000 0.000 0.292 306 I C 0.710 176.748 176.117 -0.131 0.000 1.040 306 I CA -0.486 60.718 61.300 -0.160 0.000 1.068 306 I CB 1.772 39.609 38.000 -0.272 0.000 1.251 306 I HN 0.979 nan 8.210 nan 0.000 0.424 307 G N 5.031 113.783 108.800 -0.080 0.000 2.416 307 G HA2 -0.143 3.817 3.960 0.000 0.000 0.203 307 G HA3 -0.143 3.817 3.960 0.000 0.000 0.203 307 G C -0.809 174.071 174.900 -0.032 0.000 1.227 307 G CA -0.668 44.401 45.100 -0.051 0.000 1.041 307 G HN 0.650 nan 8.290 nan 0.000 0.546 308 K N 0.688 121.073 120.400 -0.025 0.000 2.356 308 K HA 0.551 4.871 4.320 0.000 0.000 0.243 308 K C -0.449 176.140 176.600 -0.020 0.000 1.072 308 K CA -0.366 55.910 56.287 -0.019 0.000 1.014 308 K CB -0.312 32.179 32.500 -0.015 0.000 1.523 308 K HN 0.654 nan 8.250 nan 0.000 0.455 309 c N 3.380 121.971 118.600 -0.015 0.000 2.470 309 c HA 0.557 5.127 4.570 0.000 0.000 0.341 309 c C -2.036 172.052 174.090 -0.003 0.000 1.190 309 c CA -1.547 54.778 56.329 -0.008 0.000 1.904 309 c CB 0.922 43.431 42.510 -0.001 0.000 2.354 309 c HN 0.654 nan 8.230 nan 0.000 0.509 310 P HA 0.201 nan 4.420 nan 0.000 0.270 310 P C -0.688 176.646 177.300 0.058 0.000 1.223 310 P CA -0.222 62.870 63.100 -0.014 0.000 0.785 310 P CB 0.431 32.129 31.700 -0.003 0.000 0.923 311 K N 1.134 121.583 120.400 0.083 0.000 2.298 311 K HA 0.154 4.474 4.320 0.000 0.000 0.280 311 K C -0.721 176.030 176.600 0.253 0.000 1.032 311 K CA -0.250 56.149 56.287 0.186 0.000 0.958 311 K CB -0.417 32.232 32.500 0.248 0.000 0.978 311 K HN 0.329 nan 8.250 nan 0.000 0.472 312 Y N 3.601 123.958 120.300 0.096 0.000 2.465 312 Y HA 0.322 4.872 4.550 -0.000 0.000 0.331 312 Y C -0.651 175.282 175.900 0.056 0.000 1.102 312 Y CA -0.123 58.018 58.100 0.068 0.000 1.358 312 Y CB 0.430 38.907 38.460 0.029 0.000 1.213 312 Y HN 0.237 nan 8.280 nan 0.000 0.525 313 V N 7.422 126.973 119.914 -0.604 0.000 2.876 313 V HA 0.250 4.370 4.120 0.000 0.000 0.312 313 V C 0.442 176.118 176.094 -0.697 0.000 1.085 313 V CA -1.270 60.710 62.300 -0.532 0.000 0.945 313 V CB 2.007 33.650 31.823 -0.300 0.000 1.017 313 V HN 0.757 nan 8.190 nan 0.000 0.428 314 K N 1.016 121.134 120.400 -0.471 0.000 2.487 314 K HA 0.168 4.488 4.320 0.000 0.000 0.192 314 K C 0.666 177.146 176.600 -0.199 0.000 1.027 314 K CA 0.048 56.144 56.287 -0.318 0.000 1.054 314 K CB 0.198 32.585 32.500 -0.189 0.000 0.824 314 K HN 0.722 nan 8.250 nan 0.000 0.510 315 S N -0.208 115.370 115.700 -0.204 0.000 2.579 315 S HA -0.051 4.419 4.470 0.000 0.000 0.275 315 S C 1.059 175.603 174.600 -0.094 0.000 1.345 315 S CA -0.107 58.009 58.200 -0.140 0.000 1.031 315 S CB 1.510 64.616 63.200 -0.157 0.000 0.892 315 S HN 0.315 nan 8.310 nan 0.000 0.529 316 T N 0.948 115.464 114.554 -0.063 0.000 3.031 316 T HA 0.134 4.484 4.350 0.000 0.000 0.254 316 T C 0.128 174.813 174.700 -0.024 0.000 1.060 316 T CA 0.398 62.477 62.100 -0.035 0.000 1.135 316 T CB -0.172 68.680 68.868 -0.027 0.000 0.896 316 T HN 0.730 nan 8.240 nan 0.000 0.472 317 K N 0.233 120.613 120.400 -0.032 0.000 2.542 317 K HA 0.525 4.845 4.320 0.000 0.000 0.259 317 K C -1.513 175.069 176.600 -0.030 0.000 0.932 317 K CA -0.901 55.374 56.287 -0.020 0.000 0.820 317 K CB 1.460 33.953 32.500 -0.012 0.000 1.345 317 K HN 0.073 nan 8.250 nan 0.000 0.432 318 L N 2.260 123.476 121.223 -0.012 0.000 2.783 318 L HA 0.352 4.692 4.340 0.000 0.000 0.265 318 L C -0.292 176.587 176.870 0.015 0.000 1.398 318 L CA -0.577 54.255 54.840 -0.013 0.000 0.802 318 L CB 0.970 43.022 42.059 -0.012 0.000 1.126 318 L HN 0.629 nan 8.230 nan 0.000 0.529 319 R N 1.396 121.901 120.500 0.009 0.000 2.401 319 R HA 0.324 4.664 4.340 0.000 0.000 0.299 319 R C -0.800 175.511 176.300 0.019 0.000 1.064 319 R CA -0.361 55.749 56.100 0.018 0.000 1.000 319 R CB 0.741 31.048 30.300 0.012 0.000 0.973 319 R HN 0.182 nan 8.270 nan 0.000 0.438 320 L N 4.379 125.620 121.223 0.030 0.000 2.282 320 L HA 0.464 4.804 4.340 0.000 0.000 0.288 320 L C -0.627 176.262 176.870 0.031 0.000 1.033 320 L CA -0.088 54.770 54.840 0.031 0.000 0.807 320 L CB 1.504 43.587 42.059 0.041 0.000 1.209 320 L HN 0.812 nan 8.230 nan 0.000 0.423 321 A N 2.887 125.723 122.820 0.026 0.000 2.454 321 A HA 0.469 4.789 4.320 0.000 0.000 0.260 321 A C 0.949 178.555 177.584 0.037 0.000 1.106 321 A CA 0.397 52.454 52.037 0.033 0.000 0.780 321 A CB -0.046 18.968 19.000 0.023 0.000 1.044 321 A HN 0.940 nan 8.150 nan 0.000 0.498 322 T N 0.736 115.324 114.554 0.056 0.000 3.056 322 T HA 0.341 4.691 4.350 0.000 0.000 0.243 322 T C 1.174 175.902 174.700 0.047 0.000 0.995 322 T CA 0.684 62.811 62.100 0.045 0.000 1.091 322 T CB -0.483 68.414 68.868 0.048 0.000 0.990 322 T HN 0.891 nan 8.240 nan 0.000 0.464 323 G N 2.023 110.892 108.800 0.115 0.000 2.494 323 G HA2 0.614 4.574 3.960 0.000 0.000 0.270 323 G HA3 0.614 4.574 3.960 0.000 0.000 0.270 323 G C 0.050 175.006 174.900 0.094 0.000 1.423 323 G CA -0.538 44.651 45.100 0.149 0.000 1.055 323 G HN 0.662 nan 8.290 nan 0.000 0.536 324 L N -2.701 118.588 121.223 0.110 0.000 2.793 324 L HA 0.695 5.035 4.340 0.000 0.000 0.242 324 L C 1.030 177.924 176.870 0.040 0.000 1.315 324 L CA -1.380 53.484 54.840 0.039 0.000 1.263 324 L CB 0.199 42.258 42.059 -0.000 0.000 2.076 324 L HN 0.200 nan 8.230 nan 0.000 0.575 325 R N 0.279 120.775 120.500 -0.006 0.000 2.995 325 R HA 0.179 4.519 4.340 0.000 0.000 0.287 325 R C -0.699 175.634 176.300 0.056 0.000 1.168 325 R CA -0.118 55.988 56.100 0.010 0.000 1.183 325 R CB -0.195 30.093 30.300 -0.020 0.000 1.157 325 R HN 0.674 nan 8.270 nan 0.000 0.577 326 N N -0.639 118.092 118.700 0.051 0.000 2.287 326 N HA 0.463 5.203 4.740 0.000 0.000 0.289 326 N C -1.585 173.952 175.510 0.045 0.000 1.066 326 N CA -0.392 52.687 53.050 0.049 0.000 0.841 326 N CB 1.221 39.717 38.487 0.015 0.000 1.599 326 N HN 0.401 nan 8.380 nan 0.000 0.476 327 I N 0.000 120.596 120.570 0.043 0.000 2.984 327 I HA 0.000 4.170 4.170 0.000 0.000 0.288 327 I CA 0.000 61.322 61.300 0.036 0.000 1.566 327 I CB 0.000 38.049 38.000 0.082 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494