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 1pp1_1_X DATA FIRST_RESID 28 DATA SEQUENCE KLPGKFLQYT VGGSDPHPGI GHEKDIRQNA VALLDQSRRD XFHTVTPSLV DATA SEQUENCE FLCLLIPGLH AAFVHGGVPR ESYLSTPVTR GEQTVVKTAK FYGEKTTQRD DATA SEQUENCE LTELEISSIF SHCCSLLIGV VIGSSSKIKA GAEQIKKRFK TXXAALNRPS DATA SEQUENCE HGETATLLQX FNPHEAIDWI NGQPWVGSFV LSLLTTDFES PGKEFXDQIK DATA SEQUENCE LVASYAQXTT YTTIKEYLAE CXDATLTIPV VAYEIRDFLE VSAKLKEDHA DATA SEQUENCE DLFPFLGAIR HPDAIKLAPR SFPNLASAAF YWSKKENXXX XXXXXSTIQP DATA SEQUENCE GASVKETQLA RYRRREISRG EDGAELSGEI SAIXKXIGVT GLN 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.608 176.600 0.013 0.000 0.988 28 K CA 0.000 56.294 56.287 0.011 0.000 0.838 28 K CB 0.000 32.507 32.500 0.011 0.000 1.064 29 L N 4.581 125.814 121.223 0.017 0.000 2.506 29 L HA 0.085 4.424 4.340 -0.000 0.000 0.281 29 L C -0.943 175.942 176.870 0.024 0.000 1.228 29 L CA -0.954 53.899 54.840 0.021 0.000 0.850 29 L CB 0.174 42.252 42.059 0.031 0.000 1.110 29 L HN 0.697 nan 8.230 nan 0.000 0.496 30 P HA -0.022 nan 4.420 nan 0.000 0.229 30 P C 0.931 178.253 177.300 0.036 0.000 1.160 30 P CA 1.181 64.296 63.100 0.025 0.000 0.777 30 P CB 0.434 32.147 31.700 0.021 0.000 0.814 31 G N -0.103 108.729 108.800 0.053 0.000 2.175 31 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 31 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 31 G C 0.192 175.148 174.900 0.094 0.000 0.982 31 G CA -0.180 44.961 45.100 0.067 0.000 0.641 31 G HN 0.376 nan 8.290 nan 0.000 0.527 32 K N -0.755 119.698 120.400 0.088 0.000 2.219 32 K HA 0.627 4.947 4.320 -0.000 0.000 0.258 32 K C -0.694 176.025 176.600 0.198 0.000 1.008 32 K CA 0.000 56.351 56.287 0.105 0.000 0.928 32 K CB 0.759 33.291 32.500 0.053 0.000 0.983 32 K HN 0.151 nan 8.250 nan 0.000 0.484 33 F N 0.815 120.757 119.950 -0.014 0.000 2.631 33 F HA 0.191 4.718 4.527 -0.000 0.000 0.308 33 F C -1.002 174.776 175.800 -0.037 0.000 1.097 33 F CA -1.272 56.713 58.000 -0.025 0.000 0.952 33 F CB 1.063 40.050 39.000 -0.021 0.000 1.307 33 F HN 0.272 nan 8.300 nan 0.000 0.450 34 L N 4.752 125.835 121.223 -0.232 0.000 2.640 34 L HA 0.087 4.427 4.340 -0.000 0.000 0.280 34 L C -0.469 176.405 176.870 0.007 0.000 1.229 34 L CA 0.659 55.409 54.840 -0.149 0.000 0.919 34 L CB 0.021 41.904 42.059 -0.293 0.000 1.168 34 L HN 0.435 nan 8.230 nan 0.000 0.496 35 Q N 4.310 124.104 119.800 -0.010 0.000 2.230 35 Q HA 0.229 4.568 4.340 -0.000 0.000 0.253 35 Q C -0.987 175.002 176.000 -0.020 0.000 0.919 35 Q CA -0.456 55.366 55.803 0.032 0.000 0.908 35 Q CB 1.041 29.816 28.738 0.061 0.000 1.245 35 Q HN 0.547 nan 8.270 nan 0.000 0.437 36 Y N 0.991 121.321 120.300 0.049 0.000 2.610 36 Y HA -0.039 4.511 4.550 0.000 0.000 0.332 36 Y C 1.466 177.379 175.900 0.022 0.000 1.201 36 Y CA 0.407 58.526 58.100 0.032 0.000 1.465 36 Y CB 0.496 38.973 38.460 0.027 0.000 1.283 36 Y HN 0.504 nan 8.280 nan 0.000 0.563 37 T N 0.263 114.925 114.554 0.179 0.000 2.788 37 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 37 T C -0.306 174.467 174.700 0.121 0.000 0.984 37 T CA -0.785 61.384 62.100 0.116 0.000 0.972 37 T CB 1.292 70.206 68.868 0.076 0.000 1.039 37 T HN 0.577 nan 8.240 nan 0.000 0.530 38 V N -2.168 117.791 119.914 0.074 0.000 2.531 38 V HA 0.814 4.934 4.120 -0.000 0.000 0.301 38 V C 0.011 176.131 176.094 0.043 0.000 1.034 38 V CA 0.186 62.517 62.300 0.051 0.000 0.865 38 V CB 0.398 32.242 31.823 0.035 0.000 0.995 38 V HN 1.928 nan 8.190 nan 0.000 0.424 39 G N 2.690 111.514 108.800 0.040 0.000 3.055 39 G HA2 0.474 4.434 3.960 -0.000 0.000 0.654 39 G HA3 0.474 4.434 3.960 -0.000 0.000 0.654 39 G C -0.085 174.841 174.900 0.044 0.000 1.134 39 G CA -0.143 44.979 45.100 0.037 0.000 1.049 39 G HN 2.320 nan 8.290 nan 0.000 0.458 40 G N -0.060 108.768 108.800 0.046 0.000 2.753 40 G HA2 0.692 4.652 3.960 -0.000 0.000 0.295 40 G HA3 0.692 4.652 3.960 -0.000 0.000 0.295 40 G C -0.371 174.563 174.900 0.056 0.000 1.437 40 G CA 0.107 45.237 45.100 0.050 0.000 1.094 40 G HN 1.041 nan 8.290 nan 0.000 0.540 41 S N 1.695 117.437 115.700 0.070 0.000 2.465 41 S HA 0.425 4.895 4.470 -0.000 0.000 0.279 41 S C -0.357 174.271 174.600 0.048 0.000 1.201 41 S CA -0.530 57.724 58.200 0.091 0.000 1.053 41 S CB 0.610 63.897 63.200 0.144 0.000 0.953 41 S HN 0.562 nan 8.310 nan 0.000 0.488 42 D N 3.396 123.797 120.400 0.001 0.000 2.299 42 D HA 0.405 5.045 4.640 -0.000 0.000 0.243 42 D C -2.572 173.506 176.300 -0.370 0.000 0.982 42 D CA -1.688 52.253 54.000 -0.099 0.000 0.924 42 D CB 0.923 41.703 40.800 -0.032 0.000 1.238 42 D HN 0.178 nan 8.370 nan 0.000 0.484 43 P HA 0.107 nan 4.420 nan 0.000 0.266 43 P C -0.806 176.187 177.300 -0.511 0.000 1.195 43 P CA 0.442 62.798 63.100 -1.239 0.000 0.768 43 P CB 0.242 31.616 31.700 -0.544 0.000 0.838 44 H N 0.549 119.357 119.070 -0.436 0.000 2.895 44 H HA 0.660 5.216 4.556 0.000 0.000 0.373 44 H C -3.020 172.004 175.328 -0.507 0.000 1.174 44 H CA -2.852 52.988 56.048 -0.347 0.000 1.144 44 H CB 0.706 30.408 29.762 -0.100 0.000 1.793 44 H HN 0.137 nan 8.280 nan 0.000 0.551 45 P HA 0.429 nan 4.420 nan 0.000 0.277 45 P C -0.103 177.073 177.300 -0.207 0.000 1.271 45 P CA -0.220 62.494 63.100 -0.644 0.000 0.795 45 P CB 1.355 32.435 31.700 -1.034 0.000 1.101 46 G N -1.105 107.576 108.800 -0.199 0.000 2.727 46 G HA2 0.563 4.522 3.960 -0.000 0.000 0.289 46 G HA3 0.563 4.522 3.960 -0.000 0.000 0.289 46 G C -0.027 174.859 174.900 -0.023 0.000 1.418 46 G CA -0.883 44.200 45.100 -0.027 0.000 0.818 46 G HN 0.509 nan 8.290 nan 0.000 0.486 47 I N -2.195 118.436 120.570 0.103 0.000 4.240 47 I HA 0.550 4.720 4.170 -0.000 0.000 0.331 47 I C 1.037 177.343 176.117 0.317 0.000 1.381 47 I CA 0.216 61.629 61.300 0.188 0.000 1.136 47 I CB 0.218 38.273 38.000 0.092 0.000 1.137 47 I HN 1.176 nan 8.210 nan 0.000 0.411 48 G N 2.324 111.221 108.800 0.160 0.000 2.601 48 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.261 48 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.261 48 G C -0.569 174.229 174.900 -0.170 0.000 1.289 48 G CA -0.005 44.934 45.100 -0.269 0.000 0.920 48 G HN 0.557 nan 8.290 nan 0.000 0.571 49 H N 0.424 119.484 119.070 -0.016 0.000 2.502 49 H HA 0.373 4.929 4.556 -0.000 0.000 0.338 49 H C 1.296 176.459 175.328 -0.275 0.000 1.155 49 H CA 0.090 56.115 56.048 -0.039 0.000 1.237 49 H CB 1.653 31.386 29.762 -0.049 0.000 1.534 49 H HN 0.757 nan 8.280 nan 0.000 0.523 50 E N 2.142 122.118 120.200 -0.374 0.000 2.085 50 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 50 E C 1.605 178.085 176.600 -0.201 0.000 0.994 50 E CA 1.673 57.749 56.400 -0.540 0.000 0.801 50 E CB 0.175 29.663 29.700 -0.354 0.000 0.743 50 E HN 0.609 nan 8.360 nan 0.000 0.453 51 K N -0.397 119.950 120.400 -0.088 0.000 2.362 51 K HA -0.117 4.203 4.320 -0.000 0.000 0.200 51 K C 0.620 177.196 176.600 -0.040 0.000 1.046 51 K CA 1.485 57.739 56.287 -0.055 0.000 0.952 51 K CB 0.214 32.687 32.500 -0.046 0.000 0.753 51 K HN 0.024 nan 8.250 nan 0.000 0.466 52 D N 0.834 121.227 120.400 -0.012 0.000 2.340 52 D HA 0.158 4.798 4.640 -0.000 0.000 0.217 52 D C 1.538 177.853 176.300 0.025 0.000 1.081 52 D CA -0.023 53.988 54.000 0.018 0.000 0.842 52 D CB 0.117 40.993 40.800 0.127 0.000 0.934 52 D HN 0.214 nan 8.370 nan 0.000 0.511 53 I N 0.674 121.242 120.570 -0.003 0.000 2.118 53 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 53 I C 2.607 178.774 176.117 0.083 0.000 1.070 53 I CA 1.261 62.588 61.300 0.045 0.000 1.327 53 I CB -0.039 37.975 38.000 0.023 0.000 1.034 53 I HN -0.054 nan 8.210 nan 0.000 0.405 54 R N 0.466 120.996 120.500 0.050 0.000 2.075 54 R HA -0.227 4.113 4.340 -0.000 0.000 0.232 54 R C 2.389 178.722 176.300 0.056 0.000 1.126 54 R CA 1.689 57.825 56.100 0.059 0.000 0.963 54 R CB -0.227 30.088 30.300 0.026 0.000 0.858 54 R HN 0.380 nan 8.270 nan 0.000 0.435 55 Q N 0.062 119.864 119.800 0.004 0.000 2.084 55 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 55 Q C 1.583 177.646 176.000 0.105 0.000 0.978 55 Q CA 1.722 57.506 55.803 -0.033 0.000 0.844 55 Q CB 0.026 28.608 28.738 -0.260 0.000 0.898 55 Q HN 0.370 nan 8.270 nan 0.000 0.426 56 N N 0.246 119.052 118.700 0.177 0.000 2.120 56 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 56 N C 1.588 177.221 175.510 0.205 0.000 1.024 56 N CA 1.422 54.622 53.050 0.250 0.000 0.852 56 N CB -0.440 38.208 38.487 0.268 0.000 1.003 56 N HN 0.343 nan 8.380 nan 0.000 0.424 57 A N 0.803 123.748 122.820 0.209 0.000 1.877 57 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 57 A C 2.558 180.332 177.584 0.316 0.000 1.186 57 A CA 1.371 53.605 52.037 0.328 0.000 0.620 57 A CB -0.835 18.387 19.000 0.370 0.000 0.822 57 A HN 0.106 nan 8.150 nan 0.000 0.443 58 V N -0.125 119.903 119.914 0.190 0.000 2.343 58 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 58 V C 3.050 179.229 176.094 0.142 0.000 1.051 58 V CA 2.014 64.395 62.300 0.135 0.000 1.036 58 V CB -1.214 30.655 31.823 0.077 0.000 0.654 58 V HN 0.621 nan 8.190 nan 0.000 0.451 59 A N -0.485 122.430 122.820 0.157 0.000 1.930 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 59 A C 2.058 179.727 177.584 0.143 0.000 1.175 59 A CA 1.482 53.615 52.037 0.159 0.000 0.627 59 A CB -0.465 18.666 19.000 0.218 0.000 0.815 59 A HN 0.531 nan 8.150 nan 0.000 0.443 60 L N -0.288 121.021 121.223 0.144 0.000 2.599 60 L HA 0.099 4.439 4.340 -0.000 0.000 0.230 60 L C 1.649 178.622 176.870 0.171 0.000 1.141 60 L CA -0.100 54.783 54.840 0.071 0.000 0.877 60 L CB -0.191 41.798 42.059 -0.117 0.000 1.009 60 L HN 0.339 nan 8.230 nan 0.000 0.447 61 L N -0.480 120.880 121.223 0.228 0.000 2.362 61 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 61 L C 0.556 177.472 176.870 0.077 0.000 1.134 61 L CA 0.525 55.471 54.840 0.177 0.000 0.807 61 L CB -0.236 41.885 42.059 0.103 0.000 0.927 61 L HN 0.240 nan 8.230 nan 0.000 0.447 62 D N -1.174 119.258 120.400 0.054 0.000 2.232 62 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 62 D C 0.945 177.233 176.300 -0.021 0.000 1.093 62 D CA -0.288 53.724 54.000 0.020 0.000 0.845 62 D CB 1.444 42.264 40.800 0.032 0.000 1.124 62 D HN -0.140 nan 8.370 nan 0.000 0.467 63 Q N 2.326 122.104 119.800 -0.037 0.000 2.112 63 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 63 Q C 1.737 177.696 176.000 -0.069 0.000 0.987 63 Q CA 2.299 58.057 55.803 -0.074 0.000 0.858 63 Q CB -0.318 28.393 28.738 -0.046 0.000 0.905 63 Q HN 0.553 nan 8.270 nan 0.000 0.420 64 S N -0.960 114.715 115.700 -0.041 0.000 2.399 64 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 64 S C 1.969 176.540 174.600 -0.049 0.000 1.022 64 S CA 1.038 59.211 58.200 -0.044 0.000 0.983 64 S CB -0.296 62.888 63.200 -0.028 0.000 0.803 64 S HN 0.352 nan 8.310 nan 0.000 0.480 65 R N 1.387 121.877 120.500 -0.016 0.000 2.073 65 R HA 0.209 4.549 4.340 -0.000 0.000 0.229 65 R C 2.665 178.987 176.300 0.037 0.000 1.120 65 R CA 1.158 57.278 56.100 0.032 0.000 0.967 65 R CB -0.309 30.054 30.300 0.105 0.000 0.862 65 R HN 0.419 nan 8.270 nan 0.000 0.436 66 R N 0.664 121.143 120.500 -0.035 0.000 2.105 66 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 66 R C 0.270 176.503 176.300 -0.111 0.000 1.135 66 R CA 1.165 57.203 56.100 -0.103 0.000 0.967 66 R CB -0.549 29.556 30.300 -0.324 0.000 0.861 66 R HN 0.307 nan 8.270 nan 0.000 0.442 70 H N 1.241 120.340 119.070 0.048 0.000 3.173 70 H HA -0.029 4.527 4.556 0.000 0.000 0.311 70 H C 0.929 176.200 175.328 -0.094 0.000 0.972 70 H CA 1.780 57.797 56.048 -0.052 0.000 1.384 70 H CB 1.183 30.885 29.762 -0.100 0.000 1.349 70 H HN 0.727 nan 8.280 nan 0.000 0.582 71 T N 4.324 118.762 114.554 -0.194 0.000 2.881 71 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 71 T C 2.191 176.957 174.700 0.109 0.000 1.068 71 T CA 1.177 63.253 62.100 -0.040 0.000 1.131 71 T CB 0.076 68.892 68.868 -0.086 0.000 0.871 71 T HN 0.425 nan 8.240 nan 0.000 0.479 72 V N 1.218 121.245 119.914 0.188 0.000 2.719 72 V HA -0.103 4.017 4.120 -0.000 0.000 0.252 72 V C 2.659 178.673 176.094 -0.133 0.000 1.065 72 V CA 1.405 63.709 62.300 0.007 0.000 1.086 72 V CB -0.933 30.754 31.823 -0.226 0.000 0.700 72 V HN 0.488 nan 8.190 nan 0.000 0.467 73 T N 1.014 115.450 114.554 -0.197 0.000 2.624 73 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 73 T C -0.050 174.423 174.700 -0.379 0.000 1.041 73 T CA 2.361 64.229 62.100 -0.388 0.000 1.159 73 T CB -1.229 67.295 68.868 -0.573 0.000 0.863 73 T HN 0.448 nan 8.240 nan 0.000 0.434 74 P HA 0.009 nan 4.420 nan 0.000 0.218 74 P C 1.670 178.654 177.300 -0.526 0.000 1.148 74 P CA 0.999 63.762 63.100 -0.562 0.000 0.822 74 P CB -0.111 31.256 31.700 -0.554 0.000 0.784 75 S N -0.636 115.067 115.700 0.005 0.000 2.368 75 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 75 S C 1.803 176.500 174.600 0.162 0.000 1.029 75 S CA 1.049 59.396 58.200 0.246 0.000 0.988 75 S CB -1.057 62.325 63.200 0.303 0.000 0.838 75 S HN 0.123 nan 8.310 nan 0.000 0.462 76 L N 0.918 122.147 121.223 0.010 0.000 2.056 76 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 76 L C 2.324 179.279 176.870 0.141 0.000 1.078 76 L CA 0.817 55.683 54.840 0.042 0.000 0.749 76 L CB -0.822 41.128 42.059 -0.182 0.000 0.901 76 L HN 0.188 nan 8.230 nan 0.000 0.433 77 V N -0.362 119.552 119.914 0.001 0.000 2.343 77 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 77 V C 2.396 178.603 176.094 0.189 0.000 1.051 77 V CA 1.755 64.092 62.300 0.062 0.000 1.036 77 V CB -0.615 31.163 31.823 -0.076 0.000 0.654 77 V HN 0.201 nan 8.190 nan 0.000 0.451 78 F N -0.153 119.906 119.950 0.181 0.000 2.171 78 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 78 F C 2.141 178.056 175.800 0.193 0.000 1.090 78 F CA 0.818 58.930 58.000 0.187 0.000 1.293 78 F CB -1.135 37.999 39.000 0.222 0.000 1.013 78 F HN 0.085 nan 8.300 nan 0.000 0.486 79 L N -1.315 120.151 121.223 0.404 0.000 2.046 79 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 79 L C 2.542 179.546 176.870 0.223 0.000 1.077 79 L CA 1.099 56.131 54.840 0.319 0.000 0.747 79 L CB -0.910 41.400 42.059 0.418 0.000 0.896 79 L HN 0.178 nan 8.230 nan 0.000 0.432 80 C N -0.475 118.975 119.300 0.250 0.000 2.413 80 C HA -0.181 4.279 4.460 -0.000 0.000 0.277 80 C C 2.731 177.810 174.990 0.148 0.000 1.265 80 C CA 0.578 59.706 59.018 0.183 0.000 1.752 80 C CB -0.777 27.125 27.740 0.271 0.000 1.998 80 C HN 0.473 nan 8.230 nan 0.000 0.489 81 L N 0.294 121.630 121.223 0.188 0.000 2.056 81 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 81 L C 2.234 179.179 176.870 0.125 0.000 1.078 81 L CA 1.559 56.495 54.840 0.161 0.000 0.749 81 L CB -0.688 41.502 42.059 0.219 0.000 0.901 81 L HN 0.244 nan 8.230 nan 0.000 0.433 82 L N -0.505 120.791 121.223 0.121 0.000 2.046 82 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 82 L C 0.617 177.456 176.870 -0.053 0.000 1.077 82 L CA 1.578 56.432 54.840 0.025 0.000 0.747 82 L CB -0.030 41.985 42.059 -0.073 0.000 0.896 82 L HN 0.159 nan 8.230 nan 0.000 0.432 83 I N 0.362 120.923 120.570 -0.014 0.000 2.537 83 I HA 0.270 4.440 4.170 -0.000 0.000 0.276 83 I C -2.263 173.882 176.117 0.046 0.000 1.063 83 I CA -1.932 59.367 61.300 -0.001 0.000 1.144 83 I CB 1.101 39.093 38.000 -0.013 0.000 1.252 83 I HN -0.061 nan 8.210 nan 0.000 0.480 84 P HA 0.057 nan 4.420 nan 0.000 0.264 84 P C 1.026 178.352 177.300 0.043 0.000 1.183 84 P CA 0.900 64.030 63.100 0.050 0.000 0.763 84 P CB 0.672 32.401 31.700 0.050 0.000 0.807 85 G N 1.760 110.574 108.800 0.023 0.000 2.241 85 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 85 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 85 G C 0.688 175.560 174.900 -0.046 0.000 0.998 85 G CA 0.274 45.374 45.100 0.001 0.000 0.621 85 G HN 0.554 nan 8.290 nan 0.000 0.519 86 L N 0.960 122.133 121.223 -0.083 0.000 2.156 86 L HA 0.194 4.533 4.340 -0.000 0.000 0.208 86 L C 2.292 178.918 176.870 -0.407 0.000 1.095 86 L CA 2.745 57.404 54.840 -0.300 0.000 0.770 86 L CB -0.639 41.219 42.059 -0.335 0.000 0.914 86 L HN 0.504 nan 8.230 nan 0.000 0.439 87 H N -0.153 118.787 119.070 -0.216 0.000 2.319 87 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 87 H C 1.901 177.199 175.328 -0.051 0.000 1.092 87 H CA 1.832 57.836 56.048 -0.073 0.000 1.302 87 H CB 0.183 29.951 29.762 0.010 0.000 1.373 87 H HN 0.434 nan 8.280 nan 0.000 0.497 88 A N 0.998 123.861 122.820 0.070 0.000 1.933 88 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 88 A C 2.724 180.276 177.584 -0.053 0.000 1.175 88 A CA 1.700 53.753 52.037 0.027 0.000 0.628 88 A CB -0.941 18.083 19.000 0.039 0.000 0.814 88 A HN 0.587 nan 8.150 nan 0.000 0.444 89 A N -0.831 121.909 122.820 -0.133 0.000 1.902 89 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 89 A C 1.902 179.373 177.584 -0.189 0.000 1.181 89 A CA 1.534 53.477 52.037 -0.156 0.000 0.623 89 A CB -0.709 18.163 19.000 -0.214 0.000 0.818 89 A HN 0.415 nan 8.150 nan 0.000 0.443 90 F N 0.119 119.844 119.950 -0.375 0.000 2.095 90 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 90 F C 2.583 178.156 175.800 -0.378 0.000 1.104 90 F CA 0.832 58.504 58.000 -0.546 0.000 1.232 90 F CB -1.208 37.514 39.000 -0.463 0.000 0.987 90 F HN 0.025 nan 8.300 nan 0.000 0.475 91 V N -0.366 119.492 119.914 -0.094 0.000 2.282 91 V HA -0.355 3.765 4.120 -0.000 0.000 0.249 91 V C 2.397 178.478 176.094 -0.021 0.000 1.057 91 V CA 2.465 64.718 62.300 -0.078 0.000 1.032 91 V CB -0.903 30.883 31.823 -0.062 0.000 0.645 91 V HN 0.372 nan 8.190 nan 0.000 0.447 92 H N 0.624 119.637 119.070 -0.095 0.000 2.421 92 H HA -0.057 4.499 4.556 -0.000 0.000 0.298 92 H C 2.104 177.389 175.328 -0.071 0.000 1.087 92 H CA 1.634 57.641 56.048 -0.068 0.000 1.330 92 H CB -0.476 29.248 29.762 -0.063 0.000 1.388 92 H HN 0.391 nan 8.280 nan 0.000 0.526 93 G N -1.577 107.109 108.800 -0.191 0.000 2.848 93 G HA2 0.145 4.105 3.960 -0.000 0.000 0.208 93 G HA3 0.145 4.105 3.960 -0.000 0.000 0.208 93 G C 1.147 176.028 174.900 -0.032 0.000 1.152 93 G CA 0.507 45.471 45.100 -0.226 0.000 0.789 93 G HN 0.797 nan 8.290 nan 0.000 0.531 94 G N -1.355 107.410 108.800 -0.058 0.000 2.144 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 94 G C 0.212 175.131 174.900 0.031 0.000 0.988 94 G CA -0.054 45.045 45.100 -0.003 0.000 0.659 94 G HN 0.680 nan 8.290 nan 0.000 0.522 95 V N 2.381 122.309 119.914 0.022 0.000 2.485 95 V HA 0.328 4.448 4.120 -0.000 0.000 0.287 95 V C -1.129 174.936 176.094 -0.048 0.000 1.022 95 V CA -0.781 61.540 62.300 0.035 0.000 1.067 95 V CB 0.818 32.605 31.823 -0.061 0.000 0.967 95 V HN 0.218 nan 8.190 nan 0.000 0.479 96 P HA 0.282 nan 4.420 nan 0.000 0.271 96 P C 0.541 177.819 177.300 -0.036 0.000 1.218 96 P CA -0.343 62.702 63.100 -0.091 0.000 0.780 96 P CB 0.736 32.292 31.700 -0.241 0.000 0.901 97 R N 0.366 120.848 120.500 -0.030 0.000 2.092 97 R HA -0.052 4.287 4.340 -0.000 0.000 0.231 97 R C 0.196 176.503 176.300 0.012 0.000 1.119 97 R CA 1.103 57.169 56.100 -0.058 0.000 0.970 97 R CB -0.199 29.998 30.300 -0.171 0.000 0.864 97 R HN 0.584 nan 8.270 nan 0.000 0.440 98 E N 0.635 120.888 120.200 0.088 0.000 2.289 98 E HA 0.113 4.463 4.350 -0.000 0.000 0.278 98 E C -0.783 175.999 176.600 0.304 0.000 1.032 98 E CA -0.042 56.464 56.400 0.176 0.000 0.854 98 E CB 1.647 31.453 29.700 0.177 0.000 1.046 98 E HN -0.108 nan 8.360 nan 0.000 0.409 99 S N 2.649 118.521 115.700 0.287 0.000 2.525 99 S HA 0.283 4.752 4.470 -0.000 0.000 0.278 99 S C -0.738 173.958 174.600 0.161 0.000 1.234 99 S CA -0.646 57.646 58.200 0.154 0.000 1.058 99 S CB 0.200 63.349 63.200 -0.086 0.000 0.983 99 S HN 0.348 nan 8.310 nan 0.000 0.495 100 Y N 3.182 123.400 120.300 -0.138 0.000 2.683 100 Y HA 0.175 4.725 4.550 -0.000 0.000 0.340 100 Y C 0.582 176.530 175.900 0.080 0.000 1.245 100 Y CA 0.250 58.303 58.100 -0.077 0.000 1.485 100 Y CB 0.293 38.676 38.460 -0.128 0.000 1.328 100 Y HN 0.510 nan 8.280 nan 0.000 0.603 101 L N 2.016 123.295 121.223 0.093 0.000 2.375 101 L HA 0.181 4.521 4.340 -0.000 0.000 0.271 101 L C 1.337 178.200 176.870 -0.011 0.000 1.107 101 L CA -0.204 54.638 54.840 0.003 0.000 0.806 101 L CB 1.064 43.074 42.059 -0.082 0.000 1.146 101 L HN 0.693 nan 8.230 nan 0.000 0.447 102 S N 0.028 115.662 115.700 -0.110 0.000 2.370 102 S HA -0.097 4.373 4.470 -0.000 0.000 0.226 102 S C 0.602 175.160 174.600 -0.071 0.000 1.033 102 S CA 1.594 59.738 58.200 -0.093 0.000 1.011 102 S CB -0.179 62.932 63.200 -0.148 0.000 0.852 102 S HN 0.853 nan 8.310 nan 0.000 0.457 103 T N 0.770 115.265 114.554 -0.098 0.000 2.881 103 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 103 T C -3.185 171.472 174.700 -0.072 0.000 0.990 103 T CA -2.082 59.975 62.100 -0.071 0.000 0.976 103 T CB 1.744 70.569 68.868 -0.072 0.000 0.970 103 T HN -0.169 nan 8.240 nan 0.000 0.438 104 P HA 0.278 nan 4.420 nan 0.000 0.268 104 P C -0.471 176.796 177.300 -0.056 0.000 1.208 104 P CA -0.594 62.470 63.100 -0.059 0.000 0.777 104 P CB 0.361 32.036 31.700 -0.042 0.000 0.875 105 V N -1.202 118.678 119.914 -0.056 0.000 2.407 105 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 105 V C 0.062 176.134 176.094 -0.037 0.000 1.018 105 V CA -0.368 61.905 62.300 -0.046 0.000 0.842 105 V CB 1.095 32.890 31.823 -0.047 0.000 0.996 105 V HN 0.432 nan 8.190 nan 0.000 0.426 106 T N 4.431 118.967 114.554 -0.030 0.000 4.309 106 T HA 0.403 4.753 4.350 -0.000 0.000 0.242 106 T C 0.697 175.385 174.700 -0.021 0.000 1.142 106 T CA 0.513 62.599 62.100 -0.023 0.000 1.042 106 T CB -0.723 68.133 68.868 -0.019 0.000 1.366 106 T HN 1.137 nan 8.240 nan 0.000 0.942 107 R N 0.748 121.235 120.500 -0.022 0.000 2.335 107 R HA 0.646 4.986 4.340 -0.000 0.000 0.302 107 R C 0.873 177.164 176.300 -0.016 0.000 1.147 107 R CA -0.407 55.681 56.100 -0.019 0.000 1.111 107 R CB -0.126 30.161 30.300 -0.022 0.000 1.122 107 R HN 0.657 nan 8.270 nan 0.000 0.557 108 G N -1.064 107.728 108.800 -0.013 0.000 2.161 108 G HA2 0.358 4.318 3.960 -0.000 0.000 0.140 108 G HA3 0.358 4.318 3.960 -0.000 0.000 0.140 108 G C 0.722 175.617 174.900 -0.009 0.000 1.040 108 G CA 1.045 46.139 45.100 -0.010 0.000 0.735 108 G HN 1.995 nan 8.290 nan 0.000 0.496 109 E N -2.268 117.927 120.200 -0.009 0.000 4.584 109 E HA -0.336 4.013 4.350 -0.000 0.000 0.282 109 E C 0.760 177.355 176.600 -0.008 0.000 0.747 109 E CA 2.418 58.813 56.400 -0.007 0.000 1.563 109 E CB -1.988 27.708 29.700 -0.005 0.000 1.779 109 E HN 1.259 nan 8.360 nan 0.000 0.408 110 Q N 0.174 119.968 119.800 -0.010 0.000 2.222 110 Q HA 0.611 4.951 4.340 -0.000 0.000 0.252 110 Q C -0.249 175.741 176.000 -0.017 0.000 0.926 110 Q CA -0.029 55.767 55.803 -0.011 0.000 0.899 110 Q CB 1.673 30.405 28.738 -0.010 0.000 1.250 110 Q HN 0.415 nan 8.270 nan 0.000 0.441 111 T N 1.437 115.980 114.554 -0.019 0.000 2.744 111 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 111 T C -0.182 174.493 174.700 -0.042 0.000 0.957 111 T CA -0.384 61.699 62.100 -0.027 0.000 1.002 111 T CB 0.672 69.527 68.868 -0.022 0.000 0.919 111 T HN 0.208 nan 8.240 nan 0.000 0.468 112 V N 5.260 125.142 119.914 -0.053 0.000 2.370 112 V HA 0.236 4.356 4.120 -0.000 0.000 0.279 112 V C 1.146 177.171 176.094 -0.115 0.000 1.029 112 V CA -0.383 61.872 62.300 -0.074 0.000 0.870 112 V CB 1.350 33.140 31.823 -0.055 0.000 0.984 112 V HN 0.861 nan 8.190 nan 0.000 0.451 113 V N 1.929 121.727 119.914 -0.195 0.000 3.661 113 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 113 V C 0.397 176.185 176.094 -0.509 0.000 1.315 113 V CA 0.409 62.504 62.300 -0.341 0.000 1.072 113 V CB -0.492 31.066 31.823 -0.443 0.000 0.830 113 V HN 0.868 nan 8.190 nan 0.000 0.443 114 K N -0.459 119.736 120.400 -0.342 0.000 2.555 114 K HA 0.726 5.046 4.320 -0.000 0.000 0.279 114 K C -1.198 175.379 176.600 -0.039 0.000 0.986 114 K CA -0.241 55.909 56.287 -0.229 0.000 0.880 114 K CB 2.291 34.590 32.500 -0.335 0.000 1.474 114 K HN 0.025 nan 8.250 nan 0.000 0.433 115 T N -1.084 113.513 114.554 0.073 0.000 2.889 115 T HA 0.574 4.924 4.350 -0.000 0.000 0.315 115 T C -0.955 173.768 174.700 0.039 0.000 1.291 115 T CA -0.106 62.031 62.100 0.062 0.000 1.028 115 T CB 1.777 70.703 68.868 0.096 0.000 1.235 115 T HN 0.722 nan 8.240 nan 0.000 0.491 116 A N 2.830 125.576 122.820 -0.123 0.000 2.423 116 A HA 0.435 4.755 4.320 -0.000 0.000 0.246 116 A C 0.425 177.570 177.584 -0.731 0.000 1.278 116 A CA -0.122 51.701 52.037 -0.356 0.000 0.903 116 A CB -0.302 18.502 19.000 -0.326 0.000 0.997 116 A HN 0.698 nan 8.150 nan 0.000 0.510 117 K N -1.292 118.674 120.400 -0.723 0.000 2.427 117 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 117 K C -1.137 174.957 176.600 -0.843 0.000 0.931 117 K CA -0.648 55.087 56.287 -0.921 0.000 0.793 117 K CB 1.069 33.161 32.500 -0.680 0.000 1.211 117 K HN -0.004 nan 8.250 nan 0.000 0.426 118 F N 0.662 120.354 119.950 -0.430 0.000 2.706 118 F HA 0.181 4.707 4.527 -0.000 0.000 0.308 118 F C 0.108 175.851 175.800 -0.096 0.000 1.095 118 F CA -1.136 56.594 58.000 -0.450 0.000 1.244 118 F CB 0.347 38.924 39.000 -0.704 0.000 1.063 118 F HN 0.494 nan 8.300 nan 0.000 0.582 119 Y N 0.443 120.798 120.300 0.092 0.000 2.335 119 Y HA 0.785 5.335 4.550 -0.000 0.000 0.323 119 Y C 0.516 176.475 175.900 0.098 0.000 1.224 119 Y CA -1.827 56.330 58.100 0.095 0.000 1.241 119 Y CB 0.105 38.590 38.460 0.042 0.000 1.235 119 Y HN -0.051 nan 8.280 nan 0.000 0.492 120 G N 0.763 109.719 108.800 0.259 0.000 2.537 120 G HA2 0.143 4.103 3.960 -0.000 0.000 0.273 120 G HA3 0.143 4.103 3.960 -0.000 0.000 0.273 120 G C 0.354 175.369 174.900 0.192 0.000 1.189 120 G CA -0.308 44.888 45.100 0.161 0.000 0.881 120 G HN 0.980 nan 8.290 nan 0.000 0.535 121 E N 0.470 120.736 120.200 0.111 0.000 2.049 121 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 121 E C 1.319 177.977 176.600 0.097 0.000 1.007 121 E CA 1.179 57.638 56.400 0.099 0.000 0.809 121 E CB -0.089 29.643 29.700 0.054 0.000 0.749 121 E HN 0.409 nan 8.360 nan 0.000 0.450 122 K N 1.247 121.692 120.400 0.075 0.000 2.046 122 K HA -0.030 4.290 4.320 -0.000 0.000 0.248 122 K C -0.975 175.670 176.600 0.074 0.000 1.123 122 K CA 0.512 56.836 56.287 0.061 0.000 1.145 122 K CB -0.080 32.448 32.500 0.047 0.000 1.028 122 K HN -0.052 nan 8.250 nan 0.000 0.354 123 T N 3.512 118.104 114.554 0.065 0.000 3.273 123 T HA 0.048 4.398 4.350 -0.000 0.000 0.242 123 T C -0.376 174.329 174.700 0.008 0.000 1.228 123 T CA -0.290 61.839 62.100 0.048 0.000 1.173 123 T CB 0.158 69.049 68.868 0.039 0.000 1.134 123 T HN 0.393 nan 8.240 nan 0.000 0.635 124 T N 3.411 117.975 114.554 0.017 0.000 3.842 124 T HA 0.087 4.437 4.350 -0.000 0.000 0.267 124 T C 0.708 175.406 174.700 -0.004 0.000 1.173 124 T CA -0.015 62.089 62.100 0.006 0.000 1.142 124 T CB -0.253 68.622 68.868 0.013 0.000 1.191 124 T HN 0.454 nan 8.240 nan 0.000 0.895 125 Q N 3.055 122.841 119.800 -0.024 0.000 2.274 125 Q HA 0.207 4.547 4.340 -0.000 0.000 0.280 125 Q C 0.669 176.656 176.000 -0.022 0.000 1.047 125 Q CA 0.267 56.046 55.803 -0.039 0.000 0.907 125 Q CB 0.679 29.375 28.738 -0.071 0.000 1.171 125 Q HN 0.658 nan 8.270 nan 0.000 0.381 126 R N 0.719 121.211 120.500 -0.013 0.000 2.888 126 R HA 0.530 4.870 4.340 -0.000 0.000 0.264 126 R C -1.048 175.249 176.300 -0.005 0.000 1.045 126 R CA -1.011 55.085 56.100 -0.007 0.000 0.962 126 R CB 1.095 31.396 30.300 0.001 0.000 1.210 126 R HN 0.305 nan 8.270 nan 0.000 0.479 127 D N 0.429 120.826 120.400 -0.004 0.000 2.340 127 D HA 0.304 4.944 4.640 -0.000 0.000 0.251 127 D C -0.237 176.062 176.300 -0.002 0.000 1.080 127 D CA -0.697 53.302 54.000 -0.003 0.000 0.971 127 D CB 1.139 41.937 40.800 -0.004 0.000 1.137 127 D HN 0.418 nan 8.370 nan 0.000 0.475 128 L N 1.170 122.391 121.223 -0.003 0.000 2.456 128 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 128 L C 1.267 178.125 176.870 -0.020 0.000 1.189 128 L CA -0.208 54.623 54.840 -0.015 0.000 0.846 128 L CB 0.570 42.613 42.059 -0.026 0.000 1.111 128 L HN 0.451 nan 8.230 nan 0.000 0.475 129 T N -1.809 112.730 114.554 -0.026 0.000 2.816 129 T HA 0.144 4.494 4.350 -0.000 0.000 0.282 129 T C 0.912 175.593 174.700 -0.031 0.000 0.993 129 T CA -0.663 61.424 62.100 -0.022 0.000 0.994 129 T CB 1.097 69.952 68.868 -0.021 0.000 1.025 129 T HN 0.664 nan 8.240 nan 0.000 0.529 130 E N -0.304 119.896 120.200 -0.000 0.000 2.058 130 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 130 E C 1.858 178.471 176.600 0.021 0.000 0.997 130 E CA 0.954 57.375 56.400 0.035 0.000 0.801 130 E CB -0.221 29.554 29.700 0.125 0.000 0.746 130 E HN 0.541 nan 8.360 nan 0.000 0.450 131 L N 1.354 122.550 121.223 -0.046 0.000 2.141 131 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 131 L C 1.815 178.590 176.870 -0.157 0.000 1.094 131 L CA 1.646 56.355 54.840 -0.219 0.000 0.763 131 L CB -0.077 41.833 42.059 -0.247 0.000 0.908 131 L HN 0.055 nan 8.230 nan 0.000 0.437 132 E N -0.532 119.598 120.200 -0.117 0.000 2.072 132 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 132 E C 2.258 178.749 176.600 -0.182 0.000 0.985 132 E CA 1.509 57.833 56.400 -0.126 0.000 0.801 132 E CB -0.164 29.480 29.700 -0.092 0.000 0.750 132 E HN 0.520 nan 8.360 nan 0.000 0.452 133 I N 0.864 121.310 120.570 -0.207 0.000 2.163 133 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 133 I C 2.387 178.174 176.117 -0.551 0.000 1.085 133 I CA 0.970 62.041 61.300 -0.382 0.000 1.347 133 I CB -0.193 37.578 38.000 -0.382 0.000 1.044 133 I HN 0.007 nan 8.210 nan 0.000 0.408 134 S N 0.193 115.718 115.700 -0.291 0.000 2.383 134 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 134 S C 2.179 176.857 174.600 0.130 0.000 1.030 134 S CA 1.640 59.840 58.200 -0.000 0.000 1.002 134 S CB -0.187 63.180 63.200 0.279 0.000 0.829 134 S HN 0.396 nan 8.310 nan 0.000 0.467 135 S N 1.452 117.135 115.700 -0.029 0.000 2.383 135 S HA 0.059 4.529 4.470 -0.000 0.000 0.227 135 S C 1.771 176.325 174.600 -0.077 0.000 1.026 135 S CA 0.847 59.010 58.200 -0.061 0.000 0.981 135 S CB -0.329 62.814 63.200 -0.094 0.000 0.818 135 S HN 0.423 nan 8.310 nan 0.000 0.472 136 I N 0.782 121.265 120.570 -0.145 0.000 2.252 136 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 136 I C 1.902 178.148 176.117 0.214 0.000 1.102 136 I CA 0.990 62.195 61.300 -0.158 0.000 1.385 136 I CB -0.326 37.497 38.000 -0.295 0.000 1.064 136 I HN 0.198 nan 8.210 nan 0.000 0.414 137 F N 0.622 120.650 119.950 0.130 0.000 2.126 137 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 137 F C 2.984 178.947 175.800 0.272 0.000 1.096 137 F CA 1.492 59.700 58.000 0.347 0.000 1.255 137 F CB -1.525 37.772 39.000 0.495 0.000 0.997 137 F HN 0.079 nan 8.300 nan 0.000 0.479 138 S N -1.025 114.728 115.700 0.089 0.000 2.356 138 S HA -0.285 4.184 4.470 -0.000 0.000 0.223 138 S C 2.124 176.620 174.600 -0.173 0.000 1.032 138 S CA 1.735 59.594 58.200 -0.568 0.000 1.005 138 S CB -0.563 62.038 63.200 -0.998 0.000 0.867 138 S HN 0.547 nan 8.310 nan 0.000 0.449 139 H N -0.008 119.003 119.070 -0.099 0.000 2.319 139 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 139 H C 2.258 177.627 175.328 0.068 0.000 1.092 139 H CA 2.310 58.336 56.048 -0.037 0.000 1.302 139 H CB -0.789 28.970 29.762 -0.006 0.000 1.373 139 H HN 0.486 nan 8.280 nan 0.000 0.497 140 C N -0.663 118.775 119.300 0.229 0.000 2.432 140 C HA -0.088 4.372 4.460 -0.000 0.000 0.280 140 C C 3.231 178.421 174.990 0.333 0.000 1.353 140 C CA 0.670 59.861 59.018 0.288 0.000 1.766 140 C CB -1.395 26.566 27.740 0.368 0.000 1.924 140 C HN 0.866 nan 8.230 nan 0.000 0.509 141 C N 0.831 120.290 119.300 0.265 0.000 2.436 141 C HA -0.101 4.358 4.460 -0.000 0.000 0.277 141 C C 3.068 178.036 174.990 -0.037 0.000 1.241 141 C CA 2.027 61.035 59.018 -0.015 0.000 1.721 141 C CB -1.289 26.382 27.740 -0.114 0.000 2.043 141 C HN 0.633 nan 8.230 nan 0.000 0.472 142 S N 0.678 116.335 115.700 -0.072 0.000 2.370 142 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 142 S C 1.612 176.170 174.600 -0.068 0.000 1.033 142 S CA 1.638 59.787 58.200 -0.085 0.000 1.011 142 S CB -0.597 62.526 63.200 -0.128 0.000 0.852 142 S HN 0.633 nan 8.310 nan 0.000 0.457 143 L N 1.917 123.078 121.223 -0.102 0.000 1.989 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.211 143 L C 1.928 178.843 176.870 0.074 0.000 1.071 143 L CA 1.741 56.553 54.840 -0.047 0.000 0.749 143 L CB -0.802 41.219 42.059 -0.063 0.000 0.890 143 L HN 0.293 nan 8.230 nan 0.000 0.431 144 L N -1.231 120.066 121.223 0.122 0.000 2.217 144 L HA -0.165 4.175 4.340 -0.000 0.000 0.211 144 L C 2.505 179.418 176.870 0.073 0.000 1.107 144 L CA 0.834 55.760 54.840 0.144 0.000 0.783 144 L CB -0.379 41.800 42.059 0.200 0.000 0.919 144 L HN 0.295 nan 8.230 nan 0.000 0.442 145 I N 0.020 120.610 120.570 0.033 0.000 2.179 145 I HA -0.227 3.942 4.170 -0.000 0.000 0.242 145 I C 2.626 178.764 176.117 0.034 0.000 1.088 145 I CA 1.569 62.880 61.300 0.018 0.000 1.357 145 I CB -0.805 37.192 38.000 -0.005 0.000 1.051 145 I HN 0.278 nan 8.210 nan 0.000 0.409 146 G N 0.331 109.153 108.800 0.037 0.000 2.442 146 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.219 146 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.219 146 G C 1.703 176.642 174.900 0.065 0.000 1.141 146 G CA 0.868 45.995 45.100 0.046 0.000 0.763 146 G HN 0.251 nan 8.290 nan 0.000 0.554 147 V N 1.114 121.084 119.914 0.093 0.000 2.307 147 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 147 V C 3.187 179.331 176.094 0.084 0.000 1.045 147 V CA 1.786 64.157 62.300 0.120 0.000 1.024 147 V CB -0.304 31.652 31.823 0.221 0.000 0.651 147 V HN 0.416 nan 8.190 nan 0.000 0.449 148 V N 0.506 120.458 119.914 0.063 0.000 2.427 148 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 148 V C 2.140 178.266 176.094 0.053 0.000 1.051 148 V CA 2.298 64.628 62.300 0.049 0.000 1.048 148 V CB -0.951 30.894 31.823 0.037 0.000 0.666 148 V HN 0.635 nan 8.190 nan 0.000 0.456 149 I N -1.269 119.331 120.570 0.050 0.000 3.428 149 I HA 0.486 4.655 4.170 -0.000 0.000 0.286 149 I C 1.591 177.732 176.117 0.040 0.000 1.287 149 I CA 0.740 62.068 61.300 0.047 0.000 1.396 149 I CB -0.685 37.341 38.000 0.042 0.000 1.062 149 I HN 0.489 nan 8.210 nan 0.000 0.471 150 G N 1.589 110.412 108.800 0.040 0.000 2.176 150 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 150 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 150 G C 0.122 175.038 174.900 0.026 0.000 1.024 150 G CA 0.431 45.548 45.100 0.029 0.000 0.755 150 G HN 0.754 nan 8.290 nan 0.000 0.507 151 S N -1.466 114.253 115.700 0.033 0.000 2.543 151 S HA 0.658 5.128 4.470 -0.000 0.000 0.273 151 S C 0.928 175.553 174.600 0.041 0.000 1.152 151 S CA 0.771 58.991 58.200 0.032 0.000 0.910 151 S CB 1.184 64.400 63.200 0.026 0.000 1.105 151 S HN 1.394 nan 8.310 nan 0.000 0.465 152 S N 2.567 118.299 115.700 0.052 0.000 2.524 152 S HA 0.073 4.543 4.470 -0.000 0.000 0.216 152 S C 1.633 176.262 174.600 0.049 0.000 0.987 152 S CA 0.710 58.951 58.200 0.069 0.000 0.909 152 S CB -0.215 63.059 63.200 0.122 0.000 0.781 152 S HN 0.568 nan 8.310 nan 0.000 0.521 153 S N 3.018 118.737 115.700 0.033 0.000 2.372 153 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 153 S C 1.857 176.459 174.600 0.003 0.000 1.044 153 S CA 1.564 59.771 58.200 0.013 0.000 1.050 153 S CB -0.328 62.877 63.200 0.009 0.000 0.901 153 S HN 0.587 nan 8.310 nan 0.000 0.447 154 K N 0.251 120.655 120.400 0.007 0.000 2.097 154 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 154 K C 1.983 178.582 176.600 -0.001 0.000 1.050 154 K CA 0.994 57.282 56.287 0.003 0.000 0.938 154 K CB -0.356 32.148 32.500 0.007 0.000 0.718 154 K HN 0.300 nan 8.250 nan 0.000 0.442 155 I N 1.520 122.093 120.570 0.005 0.000 2.286 155 I HA -0.199 3.970 4.170 -0.000 0.000 0.245 155 I C 2.173 178.282 176.117 -0.012 0.000 1.104 155 I CA 1.345 62.644 61.300 -0.001 0.000 1.397 155 I CB -0.211 37.793 38.000 0.006 0.000 1.072 155 I HN -0.008 nan 8.210 nan 0.000 0.417 156 K N 0.068 120.454 120.400 -0.022 0.000 2.160 156 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 156 K C 1.654 178.216 176.600 -0.064 0.000 1.047 156 K CA 1.546 57.780 56.287 -0.088 0.000 0.930 156 K CB -0.053 32.364 32.500 -0.138 0.000 0.720 156 K HN 0.444 nan 8.250 nan 0.000 0.450 157 A N -0.406 122.392 122.820 -0.036 0.000 1.878 157 A HA 0.244 4.564 4.320 -0.000 0.000 0.188 157 A C 1.345 178.921 177.584 -0.014 0.000 2.104 157 A CA 0.264 52.285 52.037 -0.026 0.000 1.140 157 A CB -0.623 18.363 19.000 -0.024 0.000 1.057 157 A HN 0.209 nan 8.150 nan 0.000 0.646 158 G N 0.731 109.526 108.800 -0.009 0.000 2.894 158 G HA2 0.385 4.345 3.960 -0.000 0.000 0.265 158 G HA3 0.385 4.345 3.960 -0.000 0.000 0.265 158 G C 0.615 175.515 174.900 0.001 0.000 0.735 158 G CA 0.648 45.745 45.100 -0.003 0.000 2.064 158 G HN 0.935 nan 8.290 nan 0.000 0.590 159 A N 0.244 123.064 122.820 0.001 0.000 2.308 159 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 159 A C 1.902 179.494 177.584 0.013 0.000 1.216 159 A CA 0.586 52.625 52.037 0.003 0.000 0.864 159 A CB 0.189 19.188 19.000 -0.001 0.000 0.902 159 A HN 0.411 nan 8.150 nan 0.000 0.499 160 E N 0.010 120.219 120.200 0.015 0.000 2.112 160 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 160 E C 1.938 178.555 176.600 0.028 0.000 0.979 160 E CA 0.931 57.344 56.400 0.023 0.000 0.814 160 E CB -0.198 29.513 29.700 0.019 0.000 0.762 160 E HN 0.451 nan 8.360 nan 0.000 0.460 161 Q N 0.019 119.832 119.800 0.022 0.000 2.124 161 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 161 Q C 2.367 178.384 176.000 0.029 0.000 0.977 161 Q CA 1.049 56.866 55.803 0.023 0.000 0.850 161 Q CB -0.172 28.577 28.738 0.019 0.000 0.901 161 Q HN 0.414 nan 8.270 nan 0.000 0.429 162 I N 0.529 121.114 120.570 0.026 0.000 2.252 162 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 162 I C 2.529 178.686 176.117 0.065 0.000 1.102 162 I CA 1.155 62.471 61.300 0.028 0.000 1.385 162 I CB -0.227 37.777 38.000 0.007 0.000 1.064 162 I HN 0.141 nan 8.210 nan 0.000 0.414 163 K N 1.434 121.877 120.400 0.072 0.000 2.097 163 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 163 K C 2.082 178.767 176.600 0.142 0.000 1.049 163 K CA 1.410 57.776 56.287 0.132 0.000 0.933 163 K CB 0.040 32.600 32.500 0.101 0.000 0.717 163 K HN 0.174 nan 8.250 nan 0.000 0.442 164 K N 0.117 120.566 120.400 0.081 0.000 2.103 164 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 164 K C 2.240 178.869 176.600 0.047 0.000 1.048 164 K CA 1.230 57.551 56.287 0.056 0.000 0.930 164 K CB -0.023 32.498 32.500 0.036 0.000 0.716 164 K HN 0.139 nan 8.250 nan 0.000 0.444 165 R N 0.073 120.605 120.500 0.053 0.000 2.075 165 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 165 R C 2.224 178.551 176.300 0.045 0.000 1.126 165 R CA 1.088 57.205 56.100 0.028 0.000 0.963 165 R CB -0.657 29.650 30.300 0.011 0.000 0.858 165 R HN 0.226 nan 8.270 nan 0.000 0.435 166 F N 2.445 122.369 119.950 -0.042 0.000 2.134 166 F HA -0.139 4.387 4.527 -0.000 0.000 0.299 166 F C 1.972 177.779 175.800 0.011 0.000 1.097 166 F CA 1.460 59.445 58.000 -0.025 0.000 1.264 166 F CB -0.063 38.940 39.000 0.004 0.000 1.001 166 F HN -0.148 nan 8.300 nan 0.000 0.479 167 K N -0.242 120.116 120.400 -0.070 0.000 2.097 167 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 167 K C 1.196 177.707 176.600 -0.148 0.000 1.049 167 K CA 1.261 57.461 56.287 -0.145 0.000 0.933 167 K CB -0.589 31.902 32.500 -0.014 0.000 0.717 167 K HN 0.208 nan 8.250 nan 0.000 0.442 172 A N 0.135 122.925 122.820 -0.050 0.000 2.076 172 A HA 0.151 4.471 4.320 -0.000 0.000 0.220 172 A C 1.584 179.158 177.584 -0.017 0.000 1.160 172 A CA 1.651 53.672 52.037 -0.028 0.000 0.653 172 A CB -0.563 18.424 19.000 -0.023 0.000 0.801 172 A HN 0.615 nan 8.150 nan 0.000 0.455 173 L N -1.377 119.832 121.223 -0.023 0.000 2.653 173 L HA 0.149 4.489 4.340 -0.000 0.000 0.231 173 L C 0.716 177.567 176.870 -0.031 0.000 1.153 173 L CA 0.096 54.934 54.840 -0.003 0.000 0.933 173 L CB -0.306 41.774 42.059 0.035 0.000 1.175 173 L HN 0.495 nan 8.230 nan 0.000 0.473 174 N N 1.692 120.365 118.700 -0.045 0.000 2.725 174 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 174 N C 0.081 175.534 175.510 -0.095 0.000 1.103 174 N CA 0.728 53.745 53.050 -0.055 0.000 0.707 174 N CB -0.492 37.973 38.487 -0.037 0.000 1.043 174 N HN 0.344 nan 8.380 nan 0.000 0.553 175 R N -0.580 119.841 120.500 -0.132 0.000 2.795 175 R HA 0.218 4.558 4.340 -0.000 0.000 0.320 175 R C -1.669 174.536 176.300 -0.158 0.000 1.223 175 R CA -0.956 55.005 56.100 -0.233 0.000 1.305 175 R CB 0.810 30.856 30.300 -0.423 0.000 1.318 175 R HN 0.227 nan 8.270 nan 0.000 0.636 176 P HA -0.210 nan 4.420 nan 0.000 0.218 176 P C 1.194 178.493 177.300 -0.003 0.000 1.148 176 P CA 1.429 64.496 63.100 -0.055 0.000 0.822 176 P CB 0.320 31.998 31.700 -0.037 0.000 0.784 177 S N -0.601 115.114 115.700 0.026 0.000 2.400 177 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 177 S C 1.968 176.681 174.600 0.188 0.000 1.025 177 S CA 1.000 59.257 58.200 0.096 0.000 0.993 177 S CB -1.936 61.331 63.200 0.112 0.000 0.808 177 S HN 0.348 nan 8.310 nan 0.000 0.478 178 H N 1.078 120.156 119.070 0.013 0.000 2.489 178 H HA 0.010 4.566 4.556 -0.000 0.000 0.293 178 H C 2.497 177.886 175.328 0.102 0.000 1.066 178 H CA 0.402 56.484 56.048 0.056 0.000 1.305 178 H CB -0.481 29.307 29.762 0.043 0.000 1.386 178 H HN 0.617 nan 8.280 nan 0.000 0.551 179 G N 0.839 109.696 108.800 0.095 0.000 2.475 179 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 179 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 179 G C 1.518 176.550 174.900 0.221 0.000 1.125 179 G CA 0.774 45.906 45.100 0.054 0.000 0.755 179 G HN 0.391 nan 8.290 nan 0.000 0.565 180 E N -0.259 120.036 120.200 0.158 0.000 2.201 180 E HA -0.030 4.319 4.350 -0.000 0.000 0.193 180 E C 2.788 179.458 176.600 0.116 0.000 0.957 180 E CA 1.361 57.838 56.400 0.129 0.000 0.858 180 E CB -0.284 29.467 29.700 0.085 0.000 0.816 180 E HN 0.562 nan 8.360 nan 0.000 0.475 181 T N -1.448 113.170 114.554 0.107 0.000 3.065 181 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 181 T C 1.196 175.892 174.700 -0.006 0.000 1.099 181 T CA 0.303 62.426 62.100 0.039 0.000 1.063 181 T CB 0.153 69.028 68.868 0.012 0.000 0.948 181 T HN 0.035 nan 8.240 nan 0.000 0.506 182 A N 2.535 125.385 122.820 0.050 0.000 3.037 182 A HA 0.483 4.803 4.320 -0.000 0.000 0.272 182 A C 1.295 178.886 177.584 0.012 0.000 1.723 182 A CA -0.150 51.893 52.037 0.010 0.000 1.413 182 A CB -0.981 18.120 19.000 0.169 0.000 1.112 182 A HN 0.548 nan 8.150 nan 0.000 0.606 183 T N -1.917 112.631 114.554 -0.011 0.000 3.182 183 T HA 0.221 4.571 4.350 -0.000 0.000 0.277 183 T C 1.158 175.855 174.700 -0.004 0.000 1.013 183 T CA -0.076 62.021 62.100 -0.004 0.000 0.900 183 T CB -0.510 68.366 68.868 0.014 0.000 1.098 183 T HN 0.347 nan 8.240 nan 0.000 0.543 184 L N 0.207 121.417 121.223 -0.022 0.000 2.265 184 L HA 0.177 4.517 4.340 -0.000 0.000 0.215 184 L C 1.659 178.539 176.870 0.015 0.000 1.117 184 L CA 1.141 55.974 54.840 -0.013 0.000 0.782 184 L CB -0.390 41.647 42.059 -0.037 0.000 0.914 184 L HN 0.364 nan 8.230 nan 0.000 0.441 185 L N -0.416 120.822 121.223 0.025 0.000 2.910 185 L HA 0.140 4.480 4.340 -0.000 0.000 0.252 185 L C 1.085 178.036 176.870 0.136 0.000 1.195 185 L CA -0.389 54.512 54.840 0.102 0.000 1.003 185 L CB -0.031 42.075 42.059 0.078 0.000 1.328 185 L HN 0.324 nan 8.230 nan 0.000 0.540 189 N N 6.390 125.232 118.700 0.235 0.000 2.497 189 N HA 0.278 5.018 4.740 -0.000 0.000 0.271 189 N C -1.917 173.600 175.510 0.012 0.000 1.142 189 N CA -0.978 52.144 53.050 0.119 0.000 0.965 189 N CB 1.861 40.450 38.487 0.170 0.000 1.077 189 N HN 0.290 nan 8.380 nan 0.000 0.462 190 P HA -0.016 nan 4.420 nan 0.000 0.249 190 P C 0.591 177.858 177.300 -0.054 0.000 1.241 190 P CA 0.557 63.516 63.100 -0.236 0.000 0.781 190 P CB -0.312 31.079 31.700 -0.514 0.000 1.088 191 H N -0.105 118.943 119.070 -0.037 0.000 2.387 191 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 191 H C 1.601 176.958 175.328 0.049 0.000 1.099 191 H CA 1.395 57.447 56.048 0.008 0.000 1.315 191 H CB -0.819 28.953 29.762 0.017 0.000 1.380 191 H HN 0.140 nan 8.280 nan 0.000 0.513 192 E N 0.655 120.490 120.200 -0.608 0.000 2.106 192 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 192 E C 2.510 179.098 176.600 -0.021 0.000 0.984 192 E CA 0.698 56.906 56.400 -0.321 0.000 0.806 192 E CB -0.101 29.414 29.700 -0.309 0.000 0.750 192 E HN 0.702 nan 8.360 nan 0.000 0.458 193 A N 1.107 123.927 122.820 0.000 0.000 1.968 193 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 193 A C 2.125 179.798 177.584 0.149 0.000 1.169 193 A CA 0.652 52.749 52.037 0.100 0.000 0.638 193 A CB -0.431 18.615 19.000 0.078 0.000 0.812 193 A HN 0.103 nan 8.150 nan 0.000 0.446 194 I N 0.145 120.768 120.570 0.088 0.000 2.163 194 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 194 I C 1.866 178.038 176.117 0.093 0.000 1.085 194 I CA 1.619 62.978 61.300 0.097 0.000 1.347 194 I CB -0.440 37.603 38.000 0.072 0.000 1.044 194 I HN 0.232 nan 8.210 nan 0.000 0.408 195 D N -0.237 120.214 120.400 0.086 0.000 2.117 195 D HA -0.225 4.415 4.640 -0.000 0.000 0.197 195 D C 1.700 178.036 176.300 0.059 0.000 0.987 195 D CA 1.122 55.161 54.000 0.064 0.000 0.829 195 D CB -0.388 40.453 40.800 0.069 0.000 0.961 195 D HN 0.455 nan 8.370 nan 0.000 0.460 196 W N 1.471 122.739 121.300 -0.054 0.000 2.355 196 W HA -0.089 4.571 4.660 -0.000 0.000 0.309 196 W C 2.149 178.576 176.519 -0.154 0.000 1.206 196 W CA 1.153 58.449 57.345 -0.082 0.000 1.284 196 W CB -0.332 29.096 29.460 -0.052 0.000 1.145 196 W HN -0.147 nan 8.180 nan 0.000 0.502 197 I N 1.022 121.665 120.570 0.122 0.000 2.226 197 I HA -0.361 3.809 4.170 -0.000 0.000 0.245 197 I C 1.920 177.841 176.117 -0.327 0.000 1.100 197 I CA 1.387 62.609 61.300 -0.130 0.000 1.374 197 I CB -0.777 37.328 38.000 0.176 0.000 1.057 197 I HN 0.035 nan 8.210 nan 0.000 0.413 198 N N 1.081 119.689 118.700 -0.153 0.000 2.364 198 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 198 N C 1.707 177.066 175.510 -0.251 0.000 1.022 198 N CA 1.392 54.353 53.050 -0.148 0.000 0.883 198 N CB -0.447 38.009 38.487 -0.052 0.000 0.965 198 N HN 0.413 nan 8.380 nan 0.000 0.438 199 G N -0.314 108.274 108.800 -0.354 0.000 2.985 199 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 199 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 199 G C 0.403 174.960 174.900 -0.570 0.000 1.165 199 G CA -0.083 44.779 45.100 -0.398 0.000 0.776 199 G HN 0.113 nan 8.290 nan 0.000 0.541 200 Q N 0.291 119.597 119.800 -0.822 0.000 2.259 200 Q HA 0.227 4.567 4.340 -0.000 0.000 0.246 200 Q C -1.641 173.852 176.000 -0.844 0.000 0.920 200 Q CA -2.359 52.800 55.803 -1.073 0.000 0.895 200 Q CB 1.918 29.518 28.738 -1.897 0.000 1.220 200 Q HN 0.065 nan 8.270 nan 0.000 0.439 201 P HA -0.098 nan 4.420 nan 0.000 0.226 201 P C 0.588 177.797 177.300 -0.150 0.000 1.153 201 P CA 1.213 64.140 63.100 -0.287 0.000 0.777 201 P CB 0.022 31.635 31.700 -0.144 0.000 0.794 202 W N -1.150 120.127 121.300 -0.038 0.000 3.278 202 W HA 0.296 4.955 4.660 -0.000 0.000 0.308 202 W C 1.152 177.736 176.519 0.108 0.000 1.253 202 W CA -0.382 56.985 57.345 0.036 0.000 1.759 202 W CB -1.158 28.333 29.460 0.052 0.000 1.093 202 W HN -0.267 nan 8.180 nan 0.000 0.648 203 V N 3.179 123.072 119.914 -0.035 0.000 2.332 203 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 203 V C 2.409 178.670 176.094 0.279 0.000 1.055 203 V CA 2.990 65.374 62.300 0.141 0.000 1.038 203 V CB -0.861 30.902 31.823 -0.100 0.000 0.651 203 V HN 0.255 nan 8.190 nan 0.000 0.450 204 G N -1.528 107.367 108.800 0.157 0.000 2.446 204 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 204 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 204 G C 1.892 176.899 174.900 0.178 0.000 1.168 204 G CA 1.165 46.346 45.100 0.135 0.000 0.771 204 G HN 0.519 nan 8.290 nan 0.000 0.551 205 S N -0.271 115.569 115.700 0.233 0.000 2.382 205 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 205 S C 1.946 176.723 174.600 0.296 0.000 1.027 205 S CA 1.227 59.568 58.200 0.235 0.000 0.991 205 S CB -0.355 63.001 63.200 0.259 0.000 0.823 205 S HN 0.390 nan 8.310 nan 0.000 0.469 206 F N 2.226 122.336 119.950 0.266 0.000 2.102 206 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 206 F C 2.059 177.968 175.800 0.183 0.000 1.105 206 F CA 1.261 59.422 58.000 0.267 0.000 1.239 206 F CB -0.909 38.400 39.000 0.515 0.000 0.991 206 F HN 0.013 nan 8.300 nan 0.000 0.474 207 V N 0.620 120.520 119.914 -0.022 0.000 2.343 207 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 207 V C 2.451 178.473 176.094 -0.120 0.000 1.051 207 V CA 1.720 63.911 62.300 -0.182 0.000 1.036 207 V CB -0.938 30.853 31.823 -0.054 0.000 0.654 207 V HN 0.466 nan 8.190 nan 0.000 0.451 208 L N 0.989 122.200 121.223 -0.020 0.000 2.042 208 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 208 L C 2.728 179.575 176.870 -0.038 0.000 1.076 208 L CA 2.624 57.450 54.840 -0.023 0.000 0.749 208 L CB -0.843 41.242 42.059 0.044 0.000 0.893 208 L HN 0.471 nan 8.230 nan 0.000 0.432 209 S N -0.957 114.744 115.700 0.002 0.000 2.382 209 S HA -0.180 4.290 4.470 -0.000 0.000 0.228 209 S C 2.051 176.650 174.600 -0.003 0.000 1.027 209 S CA 1.501 59.704 58.200 0.006 0.000 0.991 209 S CB -0.724 62.516 63.200 0.067 0.000 0.823 209 S HN 0.525 nan 8.310 nan 0.000 0.469 210 L N 0.525 121.724 121.223 -0.040 0.000 2.056 210 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 210 L C 2.569 179.462 176.870 0.038 0.000 1.078 210 L CA 1.134 55.998 54.840 0.039 0.000 0.749 210 L CB -0.566 41.396 42.059 -0.163 0.000 0.901 210 L HN 0.337 nan 8.230 nan 0.000 0.433 211 L N -0.563 120.585 121.223 -0.124 0.000 2.291 211 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 211 L C 2.306 179.067 176.870 -0.182 0.000 1.120 211 L CA 1.471 56.164 54.840 -0.246 0.000 0.799 211 L CB -0.598 41.154 42.059 -0.513 0.000 0.925 211 L HN 0.435 nan 8.230 nan 0.000 0.446 212 T N -6.242 108.238 114.554 -0.123 0.000 3.023 212 T HA 0.097 4.447 4.350 -0.000 0.000 0.253 212 T C 0.797 175.416 174.700 -0.134 0.000 1.038 212 T CA -0.189 61.848 62.100 -0.105 0.000 0.962 212 T CB -0.016 68.808 68.868 -0.074 0.000 1.018 212 T HN -0.060 nan 8.240 nan 0.000 0.521 213 T N 3.227 117.662 114.554 -0.197 0.000 2.856 213 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 213 T C -0.577 173.848 174.700 -0.457 0.000 0.980 213 T CA -0.380 61.461 62.100 -0.431 0.000 1.091 213 T CB 0.906 69.303 68.868 -0.784 0.000 0.936 213 T HN 0.139 nan 8.240 nan 0.000 0.503 214 D N 2.919 123.093 120.400 -0.377 0.000 2.422 214 D HA 0.239 4.879 4.640 -0.000 0.000 0.227 214 D C -0.404 175.728 176.300 -0.281 0.000 1.190 214 D CA -0.100 53.767 54.000 -0.221 0.000 0.905 214 D CB 0.047 40.775 40.800 -0.121 0.000 1.034 214 D HN 0.316 nan 8.370 nan 0.000 0.507 215 F N 1.736 121.671 119.950 -0.024 0.000 2.412 215 F HA 0.098 4.626 4.527 0.001 0.000 0.348 215 F C 1.585 177.377 175.800 -0.013 0.000 1.102 215 F CA -0.884 57.101 58.000 -0.024 0.000 1.196 215 F CB 0.610 39.589 39.000 -0.035 0.000 1.144 215 F HN 0.231 nan 8.300 nan 0.000 0.541 216 E N 1.066 121.372 120.200 0.177 0.000 2.418 216 E HA 0.067 4.417 4.350 -0.000 0.000 0.261 216 E C -0.177 176.495 176.600 0.120 0.000 1.070 216 E CA -0.537 55.932 56.400 0.114 0.000 0.931 216 E CB 0.616 30.368 29.700 0.087 0.000 0.954 216 E HN 0.451 nan 8.360 nan 0.000 0.439 217 S N 2.062 117.812 115.700 0.084 0.000 2.558 217 S HA 0.029 4.498 4.470 -0.000 0.000 0.288 217 S C -1.339 173.309 174.600 0.080 0.000 1.318 217 S CA -0.953 57.291 58.200 0.073 0.000 1.056 217 S CB 0.509 63.746 63.200 0.062 0.000 0.853 217 S HN 0.550 nan 8.310 nan 0.000 0.505 218 P HA 0.181 nan 4.420 nan 0.000 0.257 218 P C 1.207 178.489 177.300 -0.029 0.000 1.281 218 P CA 0.100 63.242 63.100 0.069 0.000 0.826 218 P CB -0.188 31.624 31.700 0.187 0.000 1.237 219 G N 1.382 110.147 108.800 -0.058 0.000 2.422 219 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 219 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 219 G C 1.661 176.558 174.900 -0.005 0.000 1.146 219 G CA 0.445 45.444 45.100 -0.168 0.000 0.769 219 G HN 0.220 nan 8.290 nan 0.000 0.547 220 K N 0.739 121.196 120.400 0.096 0.000 2.032 220 K HA -0.128 4.192 4.320 -0.000 0.000 0.209 220 K C 2.381 179.024 176.600 0.072 0.000 1.048 220 K CA 1.788 58.144 56.287 0.114 0.000 0.927 220 K CB -0.202 32.354 32.500 0.093 0.000 0.712 220 K HN 0.258 nan 8.250 nan 0.000 0.441 221 E N -0.013 120.218 120.200 0.050 0.000 2.106 221 E HA -0.057 4.293 4.350 -0.000 0.000 0.192 221 E C 0.952 177.561 176.600 0.015 0.000 0.984 221 E CA 0.396 56.813 56.400 0.028 0.000 0.806 221 E CB -0.283 29.431 29.700 0.023 0.000 0.750 221 E HN 0.216 nan 8.360 nan 0.000 0.458 225 Q N 0.759 120.512 119.800 -0.078 0.000 2.083 225 Q HA 0.041 4.381 4.340 -0.000 0.000 0.198 225 Q C 2.161 178.109 176.000 -0.086 0.000 0.969 225 Q CA 0.783 56.528 55.803 -0.097 0.000 0.838 225 Q CB 0.222 28.860 28.738 -0.167 0.000 0.900 225 Q HN 0.369 nan 8.270 nan 0.000 0.436 226 I N 1.113 121.613 120.570 -0.117 0.000 2.226 226 I HA -0.220 3.949 4.170 -0.000 0.000 0.245 226 I C 2.029 178.142 176.117 -0.007 0.000 1.100 226 I CA 1.248 62.508 61.300 -0.067 0.000 1.374 226 I CB -0.859 37.115 38.000 -0.044 0.000 1.057 226 I HN 0.198 nan 8.210 nan 0.000 0.413 227 K N 0.559 120.960 120.400 0.002 0.000 2.097 227 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 227 K C 2.203 178.902 176.600 0.165 0.000 1.049 227 K CA 1.079 57.403 56.287 0.061 0.000 0.933 227 K CB -0.214 32.312 32.500 0.043 0.000 0.717 227 K HN 0.256 nan 8.250 nan 0.000 0.442 228 L N 0.478 121.759 121.223 0.095 0.000 2.046 228 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 228 L C 2.310 179.237 176.870 0.096 0.000 1.077 228 L CA 1.017 55.913 54.840 0.093 0.000 0.747 228 L CB -0.455 41.636 42.059 0.054 0.000 0.896 228 L HN 0.010 nan 8.230 nan 0.000 0.432 229 V N -0.143 119.813 119.914 0.071 0.000 2.427 229 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 229 V C 2.638 178.791 176.094 0.099 0.000 1.051 229 V CA 1.664 64.004 62.300 0.067 0.000 1.048 229 V CB -0.769 31.073 31.823 0.033 0.000 0.666 229 V HN 0.471 nan 8.190 nan 0.000 0.456 230 A N -0.718 122.186 122.820 0.141 0.000 2.067 230 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 230 A C 1.689 179.410 177.584 0.229 0.000 1.158 230 A CA 1.023 53.186 52.037 0.210 0.000 0.661 230 A CB -0.364 18.770 19.000 0.223 0.000 0.801 230 A HN 0.430 nan 8.150 nan 0.000 0.452 231 S N -0.705 115.086 115.700 0.151 0.000 2.509 231 S HA 0.221 4.691 4.470 -0.000 0.000 0.287 231 S C 0.079 174.603 174.600 -0.126 0.000 1.248 231 S CA -0.066 57.990 58.200 -0.239 0.000 1.089 231 S CB -0.736 62.389 63.200 -0.124 0.000 0.900 231 S HN 0.617 nan 8.310 nan 0.000 0.496 232 Y N -0.060 120.131 120.300 -0.183 0.000 4.538 232 Y HA -0.311 4.239 4.550 0.000 0.000 0.225 232 Y C 0.855 176.745 175.900 -0.017 0.000 1.074 232 Y CA 0.502 58.546 58.100 -0.093 0.000 1.942 232 Y CB -2.571 35.893 38.460 0.008 0.000 1.618 232 Y HN 0.838 nan 8.280 nan 0.000 0.642 233 A N 1.042 123.904 122.820 0.070 0.000 2.520 233 A HA 0.401 4.721 4.320 -0.000 0.000 0.245 233 A C 0.785 178.408 177.584 0.065 0.000 1.072 233 A CA 0.642 52.727 52.037 0.080 0.000 0.761 233 A CB 0.152 19.199 19.000 0.077 0.000 1.004 233 A HN 0.495 nan 8.150 nan 0.000 0.499 237 T N 1.356 116.083 114.554 0.288 0.000 2.737 237 T HA 0.022 4.372 4.350 -0.000 0.000 0.265 237 T C 1.355 176.230 174.700 0.291 0.000 1.038 237 T CA 1.735 64.050 62.100 0.359 0.000 1.144 237 T CB -0.552 68.538 68.868 0.370 0.000 0.866 237 T HN 0.478 nan 8.240 nan 0.000 0.434 238 Y N 2.621 123.060 120.300 0.230 0.000 2.097 238 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 238 Y C 2.762 178.771 175.900 0.181 0.000 1.152 238 Y CA 2.097 60.366 58.100 0.282 0.000 1.136 238 Y CB -0.866 37.734 38.460 0.233 0.000 0.975 238 Y HN 0.331 nan 8.280 nan 0.000 0.498 239 T N -3.941 110.651 114.554 0.064 0.000 2.904 239 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 239 T C 1.804 176.469 174.700 -0.057 0.000 1.059 239 T CA 1.590 63.625 62.100 -0.108 0.000 1.137 239 T CB -0.970 67.886 68.868 -0.020 0.000 0.879 239 T HN 0.331 nan 8.240 nan 0.000 0.467 240 T N 2.160 116.750 114.554 0.059 0.000 2.777 240 T HA 0.137 4.487 4.350 -0.000 0.000 0.266 240 T C 1.907 176.628 174.700 0.034 0.000 1.040 240 T CA 1.122 63.298 62.100 0.128 0.000 1.141 240 T CB -0.438 68.600 68.868 0.284 0.000 0.868 240 T HN 0.379 nan 8.240 nan 0.000 0.444 241 I N 0.712 121.214 120.570 -0.114 0.000 2.179 241 I HA -0.182 3.987 4.170 -0.000 0.000 0.242 241 I C 2.596 178.538 176.117 -0.292 0.000 1.088 241 I CA 1.112 62.219 61.300 -0.322 0.000 1.357 241 I CB -0.266 37.269 38.000 -0.775 0.000 1.051 241 I HN 0.066 nan 8.210 nan 0.000 0.409 242 K N 0.603 120.820 120.400 -0.304 0.000 2.103 242 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 242 K C 1.915 178.403 176.600 -0.186 0.000 1.048 242 K CA 1.386 57.517 56.287 -0.259 0.000 0.930 242 K CB -0.427 31.848 32.500 -0.376 0.000 0.716 242 K HN 0.458 nan 8.250 nan 0.000 0.444 243 E N -0.104 120.026 120.200 -0.117 0.000 2.051 243 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 243 E C 2.045 178.520 176.600 -0.209 0.000 0.991 243 E CA 0.957 57.333 56.400 -0.041 0.000 0.799 243 E CB -0.209 29.572 29.700 0.135 0.000 0.748 243 E HN 0.281 nan 8.360 nan 0.000 0.449 244 Y N 1.436 121.465 120.300 -0.452 0.000 2.128 244 Y HA -0.209 4.340 4.550 -0.000 0.000 0.284 244 Y C 1.956 177.446 175.900 -0.684 0.000 1.154 244 Y CA 1.802 59.360 58.100 -0.902 0.000 1.149 244 Y CB -0.385 37.729 38.460 -0.577 0.000 0.976 244 Y HN 0.034 nan 8.280 nan 0.000 0.505 245 L N -0.261 120.631 121.223 -0.552 0.000 2.131 245 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 245 L C 2.657 179.296 176.870 -0.386 0.000 1.092 245 L CA 1.149 55.684 54.840 -0.507 0.000 0.759 245 L CB -0.940 40.939 42.059 -0.300 0.000 0.903 245 L HN 0.380 nan 8.230 nan 0.000 0.435 246 A N -0.500 122.136 122.820 -0.308 0.000 1.975 246 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 246 A C 2.033 179.496 177.584 -0.201 0.000 1.170 246 A CA 0.975 52.889 52.037 -0.205 0.000 0.656 246 A CB -0.014 18.909 19.000 -0.129 0.000 0.821 246 A HN 0.433 nan 8.150 nan 0.000 0.449 247 E N -1.858 118.175 120.200 -0.278 0.000 2.453 247 E HA 0.111 4.461 4.350 -0.000 0.000 0.211 247 E C 0.676 177.178 176.600 -0.163 0.000 0.897 247 E CA -0.307 56.018 56.400 -0.125 0.000 1.063 247 E CB 0.297 30.057 29.700 0.100 0.000 1.080 247 E HN 0.524 nan 8.360 nan 0.000 0.512 251 A N -0.464 122.424 122.820 0.113 0.000 2.238 251 A HA 0.169 4.489 4.320 -0.000 0.000 0.208 251 A C 1.800 179.507 177.584 0.206 0.000 1.177 251 A CA 1.354 53.482 52.037 0.151 0.000 0.804 251 A CB -1.142 17.968 19.000 0.183 0.000 0.823 251 A HN 0.746 nan 8.150 nan 0.000 0.482 252 T N -1.401 113.258 114.554 0.175 0.000 2.849 252 T HA -0.156 4.194 4.350 -0.000 0.000 0.270 252 T C 1.661 176.372 174.700 0.019 0.000 1.066 252 T CA 1.482 63.640 62.100 0.097 0.000 1.130 252 T CB -0.657 68.320 68.868 0.182 0.000 0.864 252 T HN 0.356 nan 8.240 nan 0.000 0.481 253 L N 1.847 123.064 121.223 -0.010 0.000 2.265 253 L HA -0.017 4.323 4.340 -0.000 0.000 0.215 253 L C 3.046 179.851 176.870 -0.108 0.000 1.117 253 L CA 1.555 56.332 54.840 -0.106 0.000 0.782 253 L CB -0.879 41.036 42.059 -0.240 0.000 0.914 253 L HN 0.558 nan 8.230 nan 0.000 0.441 254 T N -3.192 111.317 114.554 -0.075 0.000 3.081 254 T HA 0.187 4.537 4.350 -0.000 0.000 0.250 254 T C 0.766 175.372 174.700 -0.157 0.000 1.100 254 T CA -0.300 61.755 62.100 -0.075 0.000 1.038 254 T CB -0.353 68.531 68.868 0.027 0.000 0.962 254 T HN 0.048 nan 8.240 nan 0.000 0.516 255 I N 3.255 123.649 120.570 -0.293 0.000 2.662 255 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 255 I C -1.277 174.620 176.117 -0.368 0.000 1.161 255 I CA -1.841 59.187 61.300 -0.454 0.000 1.415 255 I CB 1.115 38.769 38.000 -0.576 0.000 1.385 255 I HN 0.027 nan 8.210 nan 0.000 0.552 256 P HA -0.225 nan 4.420 nan 0.000 0.216 256 P C 1.698 178.537 177.300 -0.769 0.000 1.157 256 P CA 1.354 64.085 63.100 -0.616 0.000 0.880 256 P CB -0.026 31.467 31.700 -0.344 0.000 0.791 257 V N -3.382 116.318 119.914 -0.357 0.000 2.626 257 V HA -0.160 3.960 4.120 -0.000 0.000 0.252 257 V C 2.063 178.064 176.094 -0.156 0.000 1.067 257 V CA 1.695 63.893 62.300 -0.170 0.000 1.081 257 V CB -1.707 30.081 31.823 -0.058 0.000 0.686 257 V HN -0.059 nan 8.190 nan 0.000 0.468 258 V N 1.207 120.995 119.914 -0.210 0.000 2.270 258 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 258 V C 3.144 179.155 176.094 -0.139 0.000 1.043 258 V CA 2.160 64.371 62.300 -0.149 0.000 1.014 258 V CB -1.309 30.425 31.823 -0.149 0.000 0.645 258 V HN 0.626 nan 8.190 nan 0.000 0.447 259 A N -0.650 122.024 122.820 -0.242 0.000 1.908 259 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 259 A C 2.079 179.628 177.584 -0.059 0.000 1.181 259 A CA 1.990 53.913 52.037 -0.190 0.000 0.627 259 A CB -0.768 18.075 19.000 -0.262 0.000 0.818 259 A HN 0.582 nan 8.150 nan 0.000 0.445 260 Y N 0.204 120.509 120.300 0.009 0.000 2.224 260 Y HA -0.108 4.442 4.550 -0.000 0.000 0.289 260 Y C 2.321 178.265 175.900 0.074 0.000 1.146 260 Y CA 1.007 59.127 58.100 0.033 0.000 1.182 260 Y CB -0.811 37.665 38.460 0.026 0.000 0.983 260 Y HN 0.463 nan 8.280 nan 0.000 0.524 261 E N -0.144 120.179 120.200 0.204 0.000 2.208 261 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 261 E C 2.111 178.819 176.600 0.179 0.000 0.988 261 E CA 0.677 57.227 56.400 0.251 0.000 0.828 261 E CB -0.215 29.630 29.700 0.242 0.000 0.763 261 E HN 0.444 nan 8.360 nan 0.000 0.478 262 I N 0.943 121.552 120.570 0.065 0.000 2.163 262 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 262 I C 2.739 178.920 176.117 0.107 0.000 1.085 262 I CA 1.179 62.493 61.300 0.024 0.000 1.347 262 I CB -0.261 37.718 38.000 -0.036 0.000 1.044 262 I HN 0.045 nan 8.210 nan 0.000 0.408 263 R N 0.896 121.466 120.500 0.116 0.000 2.073 263 R HA -0.251 4.089 4.340 -0.000 0.000 0.234 263 R C 2.046 178.432 176.300 0.144 0.000 1.134 263 R CA 2.375 58.544 56.100 0.116 0.000 0.952 263 R CB -0.309 30.062 30.300 0.119 0.000 0.850 263 R HN 0.268 nan 8.270 nan 0.000 0.433 264 D N -0.491 120.034 120.400 0.209 0.000 2.123 264 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 264 D C 1.666 178.145 176.300 0.298 0.000 0.992 264 D CA 1.286 55.452 54.000 0.276 0.000 0.833 264 D CB -0.194 40.837 40.800 0.385 0.000 0.954 264 D HN 0.288 nan 8.370 nan 0.000 0.455 265 F N 0.573 120.521 119.950 -0.003 0.000 2.134 265 F HA -0.080 4.448 4.527 0.000 0.000 0.299 265 F C 1.933 177.646 175.800 -0.144 0.000 1.097 265 F CA 1.223 58.958 58.000 -0.443 0.000 1.264 265 F CB -0.222 38.294 39.000 -0.807 0.000 1.001 265 F HN -0.019 nan 8.300 nan 0.000 0.479 266 L N -0.009 121.226 121.223 0.019 0.000 2.141 266 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 266 L C 2.356 179.174 176.870 -0.085 0.000 1.094 266 L CA 1.434 56.242 54.840 -0.053 0.000 0.763 266 L CB -0.644 41.443 42.059 0.048 0.000 0.908 266 L HN 0.226 nan 8.230 nan 0.000 0.437 267 E N -0.524 119.663 120.200 -0.021 0.000 2.076 267 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 267 E C 2.324 178.914 176.600 -0.017 0.000 0.979 267 E CA 0.854 57.249 56.400 -0.009 0.000 0.807 267 E CB 0.029 29.749 29.700 0.033 0.000 0.761 267 E HN 0.218 nan 8.360 nan 0.000 0.454 268 V N 1.370 121.297 119.914 0.021 0.000 2.287 268 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 268 V C 2.314 178.385 176.094 -0.038 0.000 1.053 268 V CA 1.969 64.300 62.300 0.053 0.000 1.027 268 V CB -0.466 31.495 31.823 0.230 0.000 0.646 268 V HN 0.200 nan 8.190 nan 0.000 0.447 269 S N -0.028 115.563 115.700 -0.181 0.000 2.368 269 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 269 S C 2.200 176.639 174.600 -0.268 0.000 1.030 269 S CA 1.450 59.510 58.200 -0.234 0.000 0.999 269 S CB -0.517 62.481 63.200 -0.336 0.000 0.844 269 S HN 0.669 nan 8.310 nan 0.000 0.459 270 A N 1.665 124.367 122.820 -0.197 0.000 1.902 270 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 270 A C 2.038 179.531 177.584 -0.152 0.000 1.181 270 A CA 1.507 53.436 52.037 -0.180 0.000 0.623 270 A CB -0.423 18.511 19.000 -0.111 0.000 0.818 270 A HN 0.461 nan 8.150 nan 0.000 0.443 271 K N -0.397 119.946 120.400 -0.095 0.000 2.057 271 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 271 K C 1.807 178.374 176.600 -0.054 0.000 1.049 271 K CA 1.359 57.611 56.287 -0.059 0.000 0.931 271 K CB -0.355 32.134 32.500 -0.019 0.000 0.714 271 K HN 0.455 nan 8.250 nan 0.000 0.440 272 L N 0.938 122.144 121.223 -0.027 0.000 2.093 272 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 272 L C 2.265 179.149 176.870 0.024 0.000 1.085 272 L CA 1.221 56.128 54.840 0.112 0.000 0.755 272 L CB -0.231 41.992 42.059 0.273 0.000 0.904 272 L HN 0.127 nan 8.230 nan 0.000 0.435 273 K N -0.120 120.078 120.400 -0.336 0.000 2.057 273 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 273 K C 2.046 178.547 176.600 -0.164 0.000 1.050 273 K CA 1.321 57.350 56.287 -0.430 0.000 0.935 273 K CB -0.043 32.102 32.500 -0.592 0.000 0.715 273 K HN 0.258 nan 8.250 nan 0.000 0.439 274 E N 1.042 121.157 120.200 -0.141 0.000 2.051 274 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 274 E C 1.649 178.189 176.600 -0.101 0.000 0.991 274 E CA 1.703 58.045 56.400 -0.098 0.000 0.799 274 E CB 0.020 29.669 29.700 -0.085 0.000 0.748 274 E HN 0.174 nan 8.360 nan 0.000 0.449 275 D N -0.745 119.570 120.400 -0.142 0.000 2.117 275 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 275 D C 1.678 177.769 176.300 -0.349 0.000 0.987 275 D CA 1.236 55.071 54.000 -0.274 0.000 0.829 275 D CB 0.081 40.641 40.800 -0.400 0.000 0.961 275 D HN 0.278 nan 8.370 nan 0.000 0.460 276 H N -0.675 118.392 119.070 -0.006 0.000 2.648 276 H HA 0.412 4.969 4.556 0.000 0.000 0.265 276 H C 1.529 176.881 175.328 0.040 0.000 0.961 276 H CA 0.565 56.621 56.048 0.013 0.000 1.185 276 H CB 0.496 30.274 29.762 0.027 0.000 1.449 276 H HN 0.195 nan 8.280 nan 0.000 0.523 277 A N 1.673 124.556 122.820 0.106 0.000 5.318 277 A HA -0.353 3.967 4.320 -0.000 0.000 0.329 277 A C 1.548 179.205 177.584 0.121 0.000 1.789 277 A CA 1.863 53.944 52.037 0.073 0.000 0.711 277 A CB -1.415 17.611 19.000 0.044 0.000 1.398 277 A HN 0.404 nan 8.150 nan 0.000 0.392 278 D N 0.013 120.480 120.400 0.113 0.000 2.350 278 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 278 D C 1.640 178.065 176.300 0.209 0.000 0.968 278 D CA 1.203 55.285 54.000 0.138 0.000 0.894 278 D CB -0.254 40.624 40.800 0.130 0.000 0.909 278 D HN 0.463 nan 8.370 nan 0.000 0.520 279 L N -0.406 120.945 121.223 0.213 0.000 2.492 279 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 279 L C 1.990 178.900 176.870 0.068 0.000 1.132 279 L CA -0.114 54.873 54.840 0.245 0.000 0.850 279 L CB -0.234 41.931 42.059 0.177 0.000 0.966 279 L HN -0.033 nan 8.230 nan 0.000 0.454 280 F N 2.794 122.690 119.950 -0.090 0.000 2.091 280 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 280 F C -0.578 174.984 175.800 -0.397 0.000 1.103 280 F CA 1.656 59.536 58.000 -0.199 0.000 1.228 280 F CB -1.019 37.905 39.000 -0.126 0.000 0.984 280 F HN 0.098 nan 8.300 nan 0.000 0.477 281 P HA -0.099 nan 4.420 nan 0.000 0.234 281 P C 0.520 177.092 177.300 -1.214 0.000 1.167 281 P CA 1.299 63.531 63.100 -1.448 0.000 0.763 281 P CB -0.281 30.376 31.700 -1.738 0.000 0.835 282 F N -2.088 117.620 119.950 -0.403 0.000 2.653 282 F HA 0.240 4.767 4.527 -0.000 0.000 0.304 282 F C 1.781 177.440 175.800 -0.235 0.000 1.092 282 F CA -0.156 57.687 58.000 -0.260 0.000 1.279 282 F CB -0.891 38.012 39.000 -0.162 0.000 1.044 282 F HN -0.216 nan 8.300 nan 0.000 0.564 283 L N -0.097 120.978 121.223 -0.246 0.000 2.046 283 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 283 L C 2.679 179.503 176.870 -0.078 0.000 1.077 283 L CA 1.619 56.331 54.840 -0.214 0.000 0.747 283 L CB -1.120 40.702 42.059 -0.395 0.000 0.896 283 L HN 0.343 nan 8.230 nan 0.000 0.432 284 G N -0.465 108.278 108.800 -0.095 0.000 2.402 284 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 284 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 284 G C 1.768 176.680 174.900 0.020 0.000 1.162 284 G CA 0.750 45.838 45.100 -0.020 0.000 0.777 284 G HN 0.459 nan 8.290 nan 0.000 0.539 285 A N 1.110 123.954 122.820 0.041 0.000 1.969 285 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 285 A C 2.303 179.922 177.584 0.058 0.000 1.169 285 A CA 1.362 53.439 52.037 0.067 0.000 0.635 285 A CB -0.397 18.677 19.000 0.124 0.000 0.810 285 A HN 0.790 nan 8.150 nan 0.000 0.445 286 I N -5.291 115.317 120.570 0.064 0.000 3.812 286 I HA 0.320 4.490 4.170 -0.000 0.000 0.320 286 I C 0.400 176.558 176.117 0.069 0.000 1.276 286 I CA -0.217 61.124 61.300 0.070 0.000 1.164 286 I CB -0.013 38.036 38.000 0.083 0.000 1.009 286 I HN 0.075 nan 8.210 nan 0.000 0.431 287 R N 1.507 122.038 120.500 0.051 0.000 3.416 287 R HA -0.214 4.126 4.340 -0.000 0.000 0.263 287 R C 0.089 176.405 176.300 0.027 0.000 1.053 287 R CA 0.585 56.703 56.100 0.031 0.000 0.705 287 R CB -3.032 27.274 30.300 0.011 0.000 1.124 287 R HN 0.651 nan 8.270 nan 0.000 0.444 288 H N 0.267 119.320 119.070 -0.028 0.000 2.683 288 H HA 0.098 4.654 4.556 -0.001 0.000 0.339 288 H C -1.304 174.011 175.328 -0.022 0.000 1.081 288 H CA -1.812 54.217 56.048 -0.032 0.000 1.432 288 H CB 1.263 30.964 29.762 -0.100 0.000 1.462 288 H HN -0.092 nan 8.280 nan 0.000 0.557 289 P HA -0.125 nan 4.420 nan 0.000 0.219 289 P C 0.846 178.243 177.300 0.162 0.000 1.146 289 P CA 0.988 64.091 63.100 0.004 0.000 0.808 289 P CB 0.396 32.053 31.700 -0.072 0.000 0.779 290 D N -0.733 119.914 120.400 0.411 0.000 2.263 290 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 290 D C 1.956 178.325 176.300 0.115 0.000 0.971 290 D CA 1.123 55.272 54.000 0.248 0.000 0.867 290 D CB -0.608 40.325 40.800 0.222 0.000 0.929 290 D HN 0.071 nan 8.370 nan 0.000 0.492 291 A N 0.697 123.562 122.820 0.076 0.000 1.986 291 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 291 A C 2.199 179.829 177.584 0.076 0.000 1.171 291 A CA 0.887 52.939 52.037 0.024 0.000 0.640 291 A CB -0.648 18.357 19.000 0.009 0.000 0.811 291 A HN 0.273 nan 8.150 nan 0.000 0.451 292 I N -0.473 120.148 120.570 0.085 0.000 2.614 292 I HA -0.175 3.995 4.170 -0.000 0.000 0.258 292 I C 1.917 178.099 176.117 0.110 0.000 1.189 292 I CA 1.354 62.707 61.300 0.088 0.000 1.462 292 I CB -0.123 37.913 38.000 0.061 0.000 1.092 292 I HN 0.226 nan 8.210 nan 0.000 0.442 293 K N -0.087 120.387 120.400 0.123 0.000 2.442 293 K HA -0.027 4.292 4.320 -0.000 0.000 0.198 293 K C 1.022 177.800 176.600 0.296 0.000 1.044 293 K CA 0.857 57.235 56.287 0.153 0.000 0.948 293 K CB -0.044 32.547 32.500 0.152 0.000 0.762 293 K HN 0.380 nan 8.250 nan 0.000 0.472 294 L N -0.029 121.375 121.223 0.302 0.000 3.122 294 L HA 0.272 4.612 4.340 -0.000 0.000 0.274 294 L C 0.207 177.324 176.870 0.411 0.000 1.222 294 L CA -0.594 54.519 54.840 0.455 0.000 1.028 294 L CB 0.702 42.959 42.059 0.332 0.000 1.386 294 L HN -0.037 nan 8.230 nan 0.000 0.578 295 A N 0.377 123.376 122.820 0.299 0.000 2.287 295 A HA 0.459 4.779 4.320 -0.000 0.000 0.273 295 A C -1.510 176.227 177.584 0.255 0.000 1.091 295 A CA -1.065 51.117 52.037 0.240 0.000 0.817 295 A CB 0.131 19.222 19.000 0.152 0.000 1.069 295 A HN -0.023 nan 8.150 nan 0.000 0.492 296 P HA -0.179 nan 4.420 nan 0.000 0.216 296 P C 1.520 178.880 177.300 0.101 0.000 1.150 296 P CA 1.329 64.526 63.100 0.162 0.000 0.843 296 P CB 0.009 31.836 31.700 0.212 0.000 0.787 297 R N -0.375 120.170 120.500 0.075 0.000 2.159 297 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 297 R C 1.971 178.233 176.300 -0.063 0.000 1.131 297 R CA 1.477 57.586 56.100 0.015 0.000 0.982 297 R CB -0.388 29.921 30.300 0.016 0.000 0.868 297 R HN 0.163 nan 8.270 nan 0.000 0.453 298 S N -0.553 115.082 115.700 -0.109 0.000 2.461 298 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 298 S C -0.055 174.019 174.600 -0.877 0.000 1.005 298 S CA 0.712 58.637 58.200 -0.458 0.000 0.942 298 S CB 0.212 63.121 63.200 -0.486 0.000 0.776 298 S HN 0.207 nan 8.310 nan 0.000 0.514 299 F N 0.539 120.520 119.950 0.053 0.000 2.708 299 F HA 0.334 4.860 4.527 -0.000 0.000 0.344 299 F C -2.158 173.606 175.800 -0.060 0.000 1.447 299 F CA -2.013 55.998 58.000 0.018 0.000 1.140 299 F CB 1.092 40.120 39.000 0.047 0.000 1.657 299 F HN -0.082 nan 8.300 nan 0.000 0.598 300 P HA -0.148 nan 4.420 nan 0.000 0.217 300 P C 0.894 178.163 177.300 -0.051 0.000 1.150 300 P CA 1.562 64.655 63.100 -0.011 0.000 0.832 300 P CB 0.473 32.166 31.700 -0.012 0.000 0.787 301 N N -0.205 118.473 118.700 -0.036 0.000 2.171 301 N HA -0.082 4.657 4.740 -0.000 0.000 0.184 301 N C 1.889 177.319 175.510 -0.132 0.000 1.021 301 N CA 0.657 53.661 53.050 -0.078 0.000 0.854 301 N CB -0.833 37.619 38.487 -0.058 0.000 0.994 301 N HN 0.087 nan 8.380 nan 0.000 0.426 302 L N 1.653 122.811 121.223 -0.108 0.000 2.056 302 L HA 0.033 4.372 4.340 -0.000 0.000 0.207 302 L C 2.210 178.851 176.870 -0.381 0.000 1.078 302 L CA 1.367 56.086 54.840 -0.203 0.000 0.749 302 L CB -0.912 41.042 42.059 -0.176 0.000 0.901 302 L HN 0.077 nan 8.230 nan 0.000 0.433 303 A N -1.390 121.200 122.820 -0.384 0.000 1.902 303 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 303 A C 2.377 179.458 177.584 -0.837 0.000 1.181 303 A CA 1.944 53.525 52.037 -0.760 0.000 0.623 303 A CB -0.938 17.689 19.000 -0.621 0.000 0.818 303 A HN 0.536 nan 8.150 nan 0.000 0.443 304 S N -0.072 115.386 115.700 -0.403 0.000 2.356 304 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 304 S C 2.330 176.822 174.600 -0.179 0.000 1.032 304 S CA 1.279 59.361 58.200 -0.196 0.000 1.005 304 S CB -0.512 62.620 63.200 -0.113 0.000 0.867 304 S HN 0.812 nan 8.310 nan 0.000 0.449 305 A N 1.474 124.118 122.820 -0.292 0.000 1.902 305 A HA 0.108 4.427 4.320 -0.000 0.000 0.217 305 A C 2.339 179.548 177.584 -0.624 0.000 1.181 305 A CA 1.749 53.578 52.037 -0.346 0.000 0.623 305 A CB -1.036 17.772 19.000 -0.321 0.000 0.818 305 A HN 0.520 nan 8.150 nan 0.000 0.443 306 A N -1.074 121.210 122.820 -0.895 0.000 1.897 306 A HA 0.104 4.424 4.320 -0.000 0.000 0.215 306 A C 1.897 179.467 177.584 -0.024 0.000 1.181 306 A CA 1.391 52.915 52.037 -0.855 0.000 0.620 306 A CB -0.637 17.980 19.000 -0.638 0.000 0.821 306 A HN 0.412 nan 8.150 nan 0.000 0.443 307 F N -1.410 118.485 119.950 -0.092 0.000 2.134 307 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 307 F C 2.183 178.013 175.800 0.051 0.000 1.097 307 F CA 0.503 58.505 58.000 0.004 0.000 1.264 307 F CB -1.535 37.468 39.000 0.005 0.000 1.001 307 F HN 0.443 nan 8.300 nan 0.000 0.479 308 Y N -0.902 119.479 120.300 0.134 0.000 2.097 308 Y HA -0.330 4.220 4.550 -0.000 0.000 0.282 308 Y C 2.651 178.619 175.900 0.114 0.000 1.152 308 Y CA 2.169 60.320 58.100 0.085 0.000 1.136 308 Y CB -0.777 37.710 38.460 0.045 0.000 0.975 308 Y HN 0.116 nan 8.280 nan 0.000 0.498 309 W N 0.333 121.679 121.300 0.077 0.000 2.335 309 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 309 W C 2.813 179.338 176.519 0.010 0.000 1.213 309 W CA 2.432 59.817 57.345 0.067 0.000 1.274 309 W CB -0.876 28.697 29.460 0.188 0.000 1.148 309 W HN 0.142 nan 8.180 nan 0.000 0.498 310 S N 0.517 116.297 115.700 0.133 0.000 2.383 310 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 310 S C 2.008 176.476 174.600 -0.220 0.000 1.026 310 S CA 1.786 59.927 58.200 -0.098 0.000 0.981 310 S CB -0.650 62.669 63.200 0.199 0.000 0.818 310 S HN 0.507 nan 8.310 nan 0.000 0.472 311 K N 0.437 120.742 120.400 -0.158 0.000 2.103 311 K HA 0.013 4.333 4.320 -0.000 0.000 0.204 311 K C 1.901 178.346 176.600 -0.259 0.000 1.052 311 K CA 0.981 57.156 56.287 -0.187 0.000 0.945 311 K CB -0.190 32.222 32.500 -0.147 0.000 0.722 311 K HN 0.105 nan 8.250 nan 0.000 0.443 312 K N 0.835 121.028 120.400 -0.344 0.000 2.211 312 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 312 K C 1.775 178.163 176.600 -0.352 0.000 1.050 312 K CA 0.992 57.074 56.287 -0.343 0.000 0.945 312 K CB 0.079 32.358 32.500 -0.368 0.000 0.732 312 K HN 0.334 nan 8.250 nan 0.000 0.451 313 E N 0.684 120.577 120.200 -0.511 0.000 2.371 313 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 313 E C 0.182 176.584 176.600 -0.331 0.000 1.012 313 E CA 0.382 56.468 56.400 -0.523 0.000 0.860 313 E CB 0.112 29.243 29.700 -0.948 0.000 0.811 313 E HN 0.241 nan 8.360 nan 0.000 0.502 324 T N -0.070 114.570 114.554 0.144 0.000 3.057 324 T HA 0.343 4.693 4.350 -0.000 0.000 0.254 324 T C 0.849 175.668 174.700 0.198 0.000 1.094 324 T CA 0.073 62.307 62.100 0.223 0.000 1.088 324 T CB -0.227 68.819 68.868 0.297 0.000 0.934 324 T HN 0.478 nan 8.240 nan 0.000 0.497 325 I N 3.409 124.049 120.570 0.117 0.000 2.587 325 I HA 0.228 4.397 4.170 -0.000 0.000 0.284 325 I C 0.347 176.506 176.117 0.070 0.000 1.134 325 I CA -0.058 61.279 61.300 0.061 0.000 1.410 325 I CB 0.071 38.087 38.000 0.027 0.000 1.392 325 I HN 0.364 nan 8.210 nan 0.000 0.545 326 Q N 7.643 127.475 119.800 0.053 0.000 2.259 326 Q HA 0.377 4.717 4.340 -0.000 0.000 0.246 326 Q C -2.141 173.880 176.000 0.034 0.000 0.920 326 Q CA -2.015 53.825 55.803 0.063 0.000 0.895 326 Q CB 0.572 29.338 28.738 0.046 0.000 1.220 326 Q HN 0.307 nan 8.270 nan 0.000 0.439 327 P HA -0.006 nan 4.420 nan 0.000 0.260 327 P C 0.605 177.911 177.300 0.011 0.000 1.185 327 P CA 1.229 64.342 63.100 0.022 0.000 0.763 327 P CB 0.222 31.938 31.700 0.026 0.000 0.776 328 G N 2.269 111.071 108.800 0.003 0.000 2.232 328 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.226 328 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.226 328 G C 0.428 175.323 174.900 -0.008 0.000 0.996 328 G CA -0.064 45.033 45.100 -0.004 0.000 0.626 328 G HN 0.842 nan 8.290 nan 0.000 0.509 329 A N 0.730 123.544 122.820 -0.010 0.000 2.462 329 A HA 0.669 4.988 4.320 -0.000 0.000 0.243 329 A C 1.558 179.129 177.584 -0.022 0.000 1.076 329 A CA 1.343 53.367 52.037 -0.022 0.000 0.773 329 A CB 0.520 19.501 19.000 -0.031 0.000 1.010 329 A HN 1.628 nan 8.150 nan 0.000 0.493 330 S N 1.874 117.558 115.700 -0.028 0.000 2.503 330 S HA 0.073 4.543 4.470 -0.000 0.000 0.215 330 S C 0.718 175.290 174.600 -0.047 0.000 1.003 330 S CA 0.527 58.710 58.200 -0.028 0.000 0.910 330 S CB -0.502 62.687 63.200 -0.019 0.000 0.790 330 S HN 0.918 nan 8.310 nan 0.000 0.514 331 V N 2.816 122.687 119.914 -0.071 0.000 2.763 331 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 331 V C -0.244 175.794 176.094 -0.093 0.000 1.059 331 V CA 0.149 62.386 62.300 -0.104 0.000 1.138 331 V CB 0.643 32.378 31.823 -0.147 0.000 0.940 331 V HN 0.399 nan 8.190 nan 0.000 0.489 332 K N 4.056 124.396 120.400 -0.100 0.000 2.208 332 K HA 0.385 4.705 4.320 -0.000 0.000 0.247 332 K C 0.648 177.168 176.600 -0.133 0.000 0.953 332 K CA -0.668 55.569 56.287 -0.083 0.000 0.837 332 K CB 1.912 34.383 32.500 -0.048 0.000 1.131 332 K HN 0.667 nan 8.250 nan 0.000 0.431 333 E N 0.193 120.327 120.200 -0.109 0.000 2.153 333 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 333 E C 1.644 178.166 176.600 -0.130 0.000 0.988 333 E CA 1.478 57.783 56.400 -0.159 0.000 0.811 333 E CB -0.014 29.683 29.700 -0.004 0.000 0.746 333 E HN 0.603 nan 8.360 nan 0.000 0.466 334 T N -0.434 114.090 114.554 -0.050 0.000 2.904 334 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 334 T C 1.861 176.563 174.700 0.003 0.000 1.059 334 T CA 1.327 63.423 62.100 -0.006 0.000 1.137 334 T CB -0.052 68.823 68.868 0.011 0.000 0.879 334 T HN 0.173 nan 8.240 nan 0.000 0.467 335 Q N -0.236 119.552 119.800 -0.021 0.000 2.049 335 Q HA 0.021 4.360 4.340 -0.000 0.000 0.198 335 Q C 2.369 178.387 176.000 0.029 0.000 0.971 335 Q CA 1.073 56.899 55.803 0.039 0.000 0.833 335 Q CB -0.178 28.538 28.738 -0.037 0.000 0.896 335 Q HN 0.518 nan 8.270 nan 0.000 0.434 336 L N 0.326 121.440 121.223 -0.181 0.000 2.042 336 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 336 L C 2.578 179.381 176.870 -0.112 0.000 1.076 336 L CA 1.153 55.807 54.840 -0.309 0.000 0.749 336 L CB -0.661 40.873 42.059 -0.876 0.000 0.893 336 L HN 0.298 nan 8.230 nan 0.000 0.432 337 A N 0.443 123.227 122.820 -0.059 0.000 1.902 337 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 337 A C 2.439 180.107 177.584 0.141 0.000 1.181 337 A CA 1.953 54.082 52.037 0.152 0.000 0.623 337 A CB -0.598 18.491 19.000 0.149 0.000 0.818 337 A HN 0.457 nan 8.150 nan 0.000 0.443 338 R N -2.196 118.374 120.500 0.116 0.000 2.075 338 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 338 R C 1.812 178.147 176.300 0.059 0.000 1.126 338 R CA 1.806 57.949 56.100 0.071 0.000 0.963 338 R CB -0.508 29.820 30.300 0.047 0.000 0.858 338 R HN 0.485 nan 8.270 nan 0.000 0.435 339 Y N 0.647 120.956 120.300 0.015 0.000 2.395 339 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 339 Y C 2.582 178.517 175.900 0.059 0.000 1.123 339 Y CA 1.327 59.440 58.100 0.021 0.000 1.227 339 Y CB -0.178 38.282 38.460 -0.000 0.000 1.012 339 Y HN 0.085 nan 8.280 nan 0.000 0.552 340 R N 0.361 121.007 120.500 0.244 0.000 2.120 340 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 340 R C 1.900 178.296 176.300 0.159 0.000 1.123 340 R CA 1.041 57.285 56.100 0.239 0.000 0.975 340 R CB 0.025 30.512 30.300 0.312 0.000 0.866 340 R HN 0.051 nan 8.270 nan 0.000 0.446 341 R N 0.723 121.289 120.500 0.111 0.000 2.285 341 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 341 R C 0.233 176.553 176.300 0.034 0.000 1.068 341 R CA 0.653 56.790 56.100 0.062 0.000 1.004 341 R CB -0.136 30.185 30.300 0.035 0.000 0.873 341 R HN 0.245 nan 8.270 nan 0.000 0.467 342 R N 0.724 121.241 120.500 0.028 0.000 2.474 342 R HA 0.249 4.588 4.340 -0.000 0.000 0.295 342 R C -0.162 176.157 176.300 0.033 0.000 0.980 342 R CA -0.420 55.682 56.100 0.005 0.000 0.934 342 R CB 1.556 31.831 30.300 -0.043 0.000 1.101 342 R HN 0.022 nan 8.270 nan 0.000 0.469 343 E N 2.265 122.477 120.200 0.020 0.000 2.277 343 E HA 0.198 4.548 4.350 -0.000 0.000 0.274 343 E C -0.235 176.372 176.600 0.011 0.000 1.022 343 E CA -0.679 55.735 56.400 0.023 0.000 0.853 343 E CB 1.284 30.994 29.700 0.017 0.000 1.086 343 E HN 0.315 nan 8.360 nan 0.000 0.397 344 I N -1.383 119.189 120.570 0.004 0.000 3.076 344 I HA 0.510 4.680 4.170 -0.000 0.000 0.313 344 I C -0.060 176.046 176.117 -0.017 0.000 1.053 344 I CA -0.653 60.640 61.300 -0.013 0.000 1.048 344 I CB 1.577 39.558 38.000 -0.032 0.000 1.264 344 I HN 0.211 nan 8.210 nan 0.000 0.498 345 S N 0.494 116.180 115.700 -0.023 0.000 2.532 345 S HA 0.605 5.075 4.470 -0.000 0.000 0.301 345 S C 0.113 174.693 174.600 -0.033 0.000 1.083 345 S CA -0.779 57.408 58.200 -0.022 0.000 1.025 345 S CB 1.009 64.199 63.200 -0.017 0.000 1.056 345 S HN 0.675 nan 8.310 nan 0.000 0.494 346 R N 2.157 122.638 120.500 -0.032 0.000 2.700 346 R HA 0.402 4.742 4.340 -0.000 0.000 0.377 346 R C 0.432 176.716 176.300 -0.027 0.000 1.130 346 R CA 0.185 56.262 56.100 -0.038 0.000 1.055 346 R CB 0.615 30.888 30.300 -0.045 0.000 1.387 346 R HN 0.955 nan 8.270 nan 0.000 0.580 347 G N 0.862 109.649 108.800 -0.021 0.000 2.650 347 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 347 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 347 G C -1.094 173.798 174.900 -0.012 0.000 1.205 347 G CA -0.924 44.166 45.100 -0.016 0.000 0.781 347 G HN 0.080 nan 8.290 nan 0.000 0.648 348 E N -0.157 120.037 120.200 -0.010 0.000 2.204 348 E HA 0.455 4.805 4.350 -0.000 0.000 0.276 348 E C -0.031 176.565 176.600 -0.006 0.000 0.974 348 E CA -0.473 55.922 56.400 -0.007 0.000 0.815 348 E CB 1.561 31.257 29.700 -0.006 0.000 1.119 348 E HN 0.469 nan 8.360 nan 0.000 0.393 349 D N 0.652 121.049 120.400 -0.005 0.000 2.431 349 D HA 0.286 4.925 4.640 -0.000 0.000 0.213 349 D C -0.074 176.224 176.300 -0.003 0.000 1.130 349 D CA 0.183 54.181 54.000 -0.004 0.000 0.834 349 D CB 0.751 41.549 40.800 -0.004 0.000 0.985 349 D HN 0.590 nan 8.370 nan 0.000 0.504 350 G N 0.190 108.988 108.800 -0.003 0.000 2.885 350 G HA2 0.162 4.122 3.960 -0.000 0.000 0.685 350 G HA3 0.162 4.122 3.960 -0.000 0.000 0.685 350 G C 0.210 175.109 174.900 -0.002 0.000 1.216 350 G CA -0.486 44.613 45.100 -0.002 0.000 0.790 350 G HN 0.145 nan 8.290 nan 0.000 0.631 351 A N -0.028 122.791 122.820 -0.002 0.000 2.275 351 A HA 0.748 5.068 4.320 -0.000 0.000 0.212 351 A C 1.069 178.653 177.584 -0.001 0.000 1.201 351 A CA 2.101 54.138 52.037 -0.001 0.000 0.843 351 A CB -0.261 18.738 19.000 -0.001 0.000 0.873 351 A HN 2.216 nan 8.150 nan 0.000 0.492 352 E N -0.067 120.133 120.200 -0.001 0.000 2.272 352 E HA 0.650 5.000 4.350 -0.000 0.000 0.269 352 E C -0.748 175.852 176.600 -0.000 0.000 0.877 352 E CA -0.782 55.618 56.400 -0.000 0.000 0.755 352 E CB 0.801 30.501 29.700 -0.001 0.000 1.192 352 E HN 0.378 nan 8.360 nan 0.000 0.422 353 L N 1.805 123.028 121.223 0.000 0.000 2.417 353 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 353 L C 1.389 178.259 176.870 0.000 0.000 1.158 353 L CA -0.730 54.110 54.840 0.000 0.000 0.819 353 L CB 1.399 43.458 42.059 0.001 0.000 1.112 353 L HN 0.808 nan 8.230 nan 0.000 0.458 354 S N 1.203 116.904 115.700 0.000 0.000 2.566 354 S HA 0.040 4.510 4.470 -0.000 0.000 0.280 354 S C 1.340 175.940 174.600 0.000 0.000 1.343 354 S CA -0.218 57.982 58.200 0.000 0.000 1.036 354 S CB 1.213 64.413 63.200 0.000 0.000 0.866 354 S HN 0.814 nan 8.310 nan 0.000 0.526 355 G N 0.811 109.611 108.800 0.000 0.000 2.469 355 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 355 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 355 G C 1.216 176.116 174.900 0.001 0.000 1.150 355 G CA 1.087 46.187 45.100 0.001 0.000 0.763 355 G HN 0.930 nan 8.290 nan 0.000 0.561 356 E N -0.041 120.160 120.200 0.001 0.000 2.051 356 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 356 E C 2.507 179.107 176.600 0.001 0.000 0.991 356 E CA 0.747 57.148 56.400 0.001 0.000 0.799 356 E CB -0.192 29.509 29.700 0.001 0.000 0.748 356 E HN 0.529 nan 8.360 nan 0.000 0.449 357 I N 0.580 121.151 120.570 0.001 0.000 2.394 357 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 357 I C 2.413 178.531 176.117 0.001 0.000 1.136 357 I CA 0.580 61.880 61.300 0.001 0.000 1.425 357 I CB -0.096 37.905 38.000 0.001 0.000 1.079 357 I HN 0.074 nan 8.210 nan 0.000 0.425 358 S N 0.875 116.576 115.700 0.001 0.000 2.370 358 S HA -0.184 4.285 4.470 -0.000 0.000 0.226 358 S C 2.261 176.862 174.600 0.001 0.000 1.033 358 S CA 1.429 59.630 58.200 0.001 0.000 1.011 358 S CB -0.307 62.893 63.200 0.001 0.000 0.852 358 S HN 0.557 nan 8.310 nan 0.000 0.457 359 A N 1.158 123.978 122.820 0.001 0.000 1.898 359 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 359 A C 1.183 178.768 177.584 0.001 0.000 1.181 359 A CA 0.640 52.677 52.037 0.001 0.000 0.620 359 A CB -0.555 18.445 19.000 0.001 0.000 0.819 359 A HN 0.427 nan 8.150 nan 0.000 0.442 365 G N 1.845 110.646 108.800 0.001 0.000 2.132 365 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.228 365 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.228 365 G C -0.114 174.786 174.900 0.001 0.000 1.000 365 G CA 0.085 45.186 45.100 0.001 0.000 0.693 365 G HN 0.410 nan 8.290 nan 0.000 0.515 366 V N 1.380 121.294 119.914 0.001 0.000 2.407 366 V HA 0.553 4.672 4.120 -0.000 0.000 0.278 366 V C 1.574 177.668 176.094 0.001 0.000 1.037 366 V CA 0.557 62.857 62.300 0.001 0.000 0.900 366 V CB 1.410 33.234 31.823 0.001 0.000 0.983 366 V HN 0.643 nan 8.190 nan 0.000 0.459 367 T N 0.649 115.204 114.554 0.001 0.000 3.044 367 T HA 0.514 4.863 4.350 -0.000 0.000 0.250 367 T C 0.737 175.437 174.700 0.001 0.000 1.081 367 T CA 0.474 62.574 62.100 0.001 0.000 1.040 367 T CB 0.474 69.342 68.868 0.000 0.000 0.962 367 T HN 1.259 nan 8.240 nan 0.000 0.506 368 G N 0.565 109.366 108.800 0.001 0.000 2.341 368 G HA2 0.367 4.327 3.960 -0.000 0.000 0.293 368 G HA3 0.367 4.327 3.960 -0.000 0.000 0.293 368 G C -1.705 173.196 174.900 0.001 0.000 1.298 368 G CA -1.151 43.949 45.100 0.001 0.000 0.868 368 G HN 0.346 nan 8.290 nan 0.000 0.540 369 L N 0.605 121.828 121.223 0.001 0.000 2.452 369 L HA 0.449 4.789 4.340 -0.000 0.000 0.267 369 L C 0.655 177.525 176.870 0.001 0.000 1.188 369 L CA -0.530 54.310 54.840 0.001 0.000 0.821 369 L CB 1.011 43.070 42.059 0.001 0.000 1.102 369 L HN 0.649 nan 8.230 nan 0.000 0.470 370 N N 0.000 118.701 118.700 0.001 0.000 1.763 370 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 370 N CA 0.000 53.050 53.050 0.001 0.000 0.885 370 N CB 0.000 38.488 38.487 0.001 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667