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 2c5e_1_A DATA FIRST_RESID 13 DATA SEQUENCE TYKELEREQY WPSENLKISI TGAGGFIASH IARRLKHEGH YVIASDWKKN DATA SEQUENCE EHMTEDMFCD EFHLVDLRVM ENCLKVTEGV DHVFNLAADM GGMGFIQSNH DATA SEQUENCE SVIMYNNTMI SFNMIEAARI NGIKRFFYAS SACIYPEFKQ LETTNVSLKE DATA SEQUENCE SDAWPAEPQD AYGLEKLATE ELCKHYNKDF GIECRIGRFH NIYGPFGTWK DATA SEQUENCE GGREAAPAAF CRKAQTSTDR FEMWGDGLQT RSFTFIDECV EGVLRLTKSD DATA SEQUENCE FREPVNIGSD EMVSMNEMAE MVLSFEEKKL PIHHIPGPEG VRGRNSDNNL DATA SEQUENCE IKEKLGWAPN MRLKEGLRIT YFWIKEQIEK EKAKGSDVSL YGSSKVVGTQ DATA SEQUENCE APVQLGSLRA ADG 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.847 174.700 0.245 0.000 1.109 13 T CA 0.000 62.223 62.100 0.205 0.000 1.349 13 T CB 0.000 68.944 68.868 0.126 0.000 0.612 14 Y N 2.870 123.264 120.300 0.156 0.000 2.600 14 Y HA 0.433 4.989 4.550 0.009 0.000 0.351 14 Y C 1.202 177.130 175.900 0.046 0.000 1.042 14 Y CA -1.494 56.633 58.100 0.045 0.000 1.333 14 Y CB 0.591 39.096 38.460 0.075 0.000 1.172 14 Y HN 0.648 nan 8.280 nan 0.000 0.517 15 K N 3.283 123.698 120.400 0.025 0.000 2.155 15 K HA -0.104 4.221 4.320 0.010 0.000 0.203 15 K C 0.937 177.420 176.600 -0.195 0.000 1.052 15 K CA 1.147 57.396 56.287 -0.063 0.000 0.948 15 K CB 0.230 32.721 32.500 -0.016 0.000 0.728 15 K HN 0.774 nan 8.250 nan 0.000 0.448 16 E N 0.885 120.883 120.200 -0.337 0.000 2.502 16 E HA -0.043 4.313 4.350 0.010 0.000 0.194 16 E C 0.054 176.333 176.600 -0.534 0.000 1.062 16 E CA -0.291 55.895 56.400 -0.356 0.000 0.867 16 E CB 0.002 29.579 29.700 -0.204 0.000 0.888 16 E HN -0.009 nan 8.360 nan 0.000 0.510 17 L N 2.617 123.343 121.223 -0.828 0.000 2.462 17 L HA -0.014 4.332 4.340 0.010 0.000 0.272 17 L C 0.218 176.993 176.870 -0.159 0.000 1.166 17 L CA 0.034 54.579 54.840 -0.491 0.000 0.880 17 L CB 0.384 42.272 42.059 -0.286 0.000 1.142 17 L HN -0.014 nan 8.230 nan 0.000 0.473 18 E N 5.216 125.397 120.200 -0.032 0.000 2.166 18 E HA 0.316 4.672 4.350 0.010 0.000 0.279 18 E C -0.863 175.758 176.600 0.036 0.000 1.095 18 E CA -0.263 56.145 56.400 0.014 0.000 0.888 18 E CB 0.485 30.214 29.700 0.048 0.000 1.041 18 E HN 0.575 nan 8.360 nan 0.000 0.414 19 R N 3.264 123.763 120.500 -0.002 0.000 2.460 19 R HA 0.325 4.670 4.340 0.010 0.000 0.303 19 R C -0.397 175.892 176.300 -0.020 0.000 0.968 19 R CA -0.706 55.383 56.100 -0.018 0.000 0.889 19 R CB 1.571 31.863 30.300 -0.013 0.000 1.123 19 R HN 0.632 nan 8.270 nan 0.000 0.455 20 E N 1.996 122.171 120.200 -0.042 0.000 2.191 20 E HA 0.111 4.467 4.350 0.010 0.000 0.274 20 E C -0.585 176.030 176.600 0.025 0.000 0.948 20 E CA -0.769 55.621 56.400 -0.018 0.000 0.802 20 E CB 1.795 31.470 29.700 -0.041 0.000 1.137 20 E HN 0.304 nan 8.360 nan 0.000 0.397 21 Q N 1.485 121.316 119.800 0.051 0.000 2.304 21 Q HA -0.124 4.222 4.340 0.010 0.000 0.301 21 Q C 0.357 176.468 176.000 0.185 0.000 1.063 21 Q CA 0.402 56.279 55.803 0.122 0.000 0.947 21 Q CB 0.368 29.171 28.738 0.108 0.000 1.201 21 Q HN 0.632 nan 8.270 nan 0.000 0.389 22 Y N 3.172 123.562 120.300 0.149 0.000 2.145 22 Y HA -0.184 4.371 4.550 0.008 0.000 0.286 22 Y C 0.360 176.483 175.900 0.372 0.000 1.145 22 Y CA 1.511 59.744 58.100 0.221 0.000 1.148 22 Y CB 0.444 39.028 38.460 0.207 0.000 0.981 22 Y HN 0.649 nan 8.280 nan 0.000 0.507 23 W N 2.434 123.724 121.300 -0.016 0.000 1.409 23 W HA 0.215 4.880 4.660 0.008 0.000 0.317 23 W C -2.335 174.241 176.519 0.094 0.000 0.947 23 W CA -1.104 56.161 57.345 -0.134 0.000 1.333 23 W CB 0.943 30.215 29.460 -0.313 0.000 1.459 23 W HN -0.002 nan 8.180 nan 0.000 0.409 24 P HA -0.133 nan 4.420 nan 0.000 0.229 24 P C 1.645 178.955 177.300 0.016 0.000 1.160 24 P CA 1.361 64.494 63.100 0.054 0.000 0.777 24 P CB 0.098 31.798 31.700 -0.000 0.000 0.814 25 S N -0.209 115.440 115.700 -0.085 0.000 2.419 25 S HA -0.117 4.358 4.470 0.010 0.000 0.233 25 S C 0.795 175.441 174.600 0.076 0.000 1.016 25 S CA 0.389 58.557 58.200 -0.053 0.000 0.974 25 S CB -0.736 62.367 63.200 -0.161 0.000 0.786 25 S HN 0.484 nan 8.310 nan 0.000 0.492 26 E N -0.372 119.964 120.200 0.228 0.000 2.388 26 E HA 0.366 4.722 4.350 0.010 0.000 0.280 26 E C -1.982 174.812 176.600 0.323 0.000 1.019 26 E CA -1.136 55.408 56.400 0.240 0.000 0.806 26 E CB 0.415 30.258 29.700 0.240 0.000 1.246 26 E HN -0.016 nan 8.360 nan 0.000 0.443 27 N N 1.772 120.577 118.700 0.176 0.000 2.458 27 N HA 0.328 5.074 4.740 0.010 0.000 0.270 27 N C -0.502 175.158 175.510 0.251 0.000 1.102 27 N CA -0.069 53.082 53.050 0.168 0.000 0.967 27 N CB 0.770 39.276 38.487 0.032 0.000 1.078 27 N HN 0.384 nan 8.380 nan 0.000 0.471 28 L N 0.764 122.242 121.223 0.424 0.000 2.332 28 L HA 0.472 4.817 4.340 0.010 0.000 0.269 28 L C 0.720 177.669 176.870 0.132 0.000 1.016 28 L CA -0.930 53.956 54.840 0.077 0.000 0.809 28 L CB 1.247 43.101 42.059 -0.341 0.000 1.280 28 L HN 0.281 nan 8.230 nan 0.000 0.447 29 K N 2.033 122.462 120.400 0.048 0.000 2.262 29 K HA 0.572 4.898 4.320 0.010 0.000 0.282 29 K C -1.245 175.403 176.600 0.080 0.000 1.066 29 K CA -0.233 56.130 56.287 0.126 0.000 0.901 29 K CB 0.566 33.093 32.500 0.045 0.000 1.089 29 K HN 0.441 nan 8.250 nan 0.000 0.476 30 I N 2.808 123.457 120.570 0.132 0.000 2.447 30 I HA 0.117 4.293 4.170 0.010 0.000 0.287 30 I C -0.403 175.782 176.117 0.112 0.000 1.023 30 I CA -0.805 60.560 61.300 0.110 0.000 1.083 30 I CB 2.046 40.109 38.000 0.105 0.000 1.245 30 I HN 0.495 nan 8.210 nan 0.000 0.434 31 S N 7.351 123.107 115.700 0.093 0.000 2.452 31 S HA 0.648 5.124 4.470 0.010 0.000 0.284 31 S C -0.583 174.053 174.600 0.060 0.000 1.171 31 S CA -0.364 57.863 58.200 0.045 0.000 1.064 31 S CB 0.213 63.412 63.200 -0.001 0.000 0.967 31 S HN 0.438 nan 8.310 nan 0.000 0.484 32 I N 4.856 125.447 120.570 0.035 0.000 2.439 32 I HA 0.283 4.458 4.170 0.010 0.000 0.285 32 I C 0.407 176.520 176.117 -0.007 0.000 1.021 32 I CA -0.612 60.716 61.300 0.047 0.000 1.091 32 I CB 2.157 40.171 38.000 0.023 0.000 1.242 32 I HN 0.619 nan 8.210 nan 0.000 0.439 33 T N 1.095 115.643 114.554 -0.010 0.000 2.934 33 T HA 0.610 4.965 4.350 0.010 0.000 0.283 33 T C 1.004 175.702 174.700 -0.004 0.000 1.005 33 T CA 0.119 62.197 62.100 -0.037 0.000 1.041 33 T CB 1.726 70.568 68.868 -0.045 0.000 1.042 33 T HN 1.031 nan 8.240 nan 0.000 0.505 34 G N 0.263 109.059 108.800 -0.007 0.000 2.143 34 G HA2 -0.132 3.834 3.960 0.010 0.000 0.248 34 G HA3 -0.132 3.834 3.960 0.010 0.000 0.248 34 G C 0.895 175.839 174.900 0.074 0.000 0.991 34 G CA 0.113 45.239 45.100 0.043 0.000 0.689 34 G HN 1.514 nan 8.290 nan 0.000 0.522 35 A N 0.002 122.859 122.820 0.061 0.000 2.209 35 A HA 0.481 4.807 4.320 0.010 0.000 0.212 35 A C 2.428 180.134 177.584 0.204 0.000 1.158 35 A CA 1.852 53.952 52.037 0.103 0.000 0.742 35 A CB -0.350 18.763 19.000 0.189 0.000 0.790 35 A HN 1.513 nan 8.150 nan 0.000 0.472 36 G N -0.695 108.301 108.800 0.325 0.000 2.744 36 G HA2 0.339 4.305 3.960 0.010 0.000 0.211 36 G HA3 0.339 4.305 3.960 0.010 0.000 0.211 36 G C 0.765 175.753 174.900 0.147 0.000 1.143 36 G CA 0.803 46.093 45.100 0.316 0.000 0.788 36 G HN 0.707 nan 8.290 nan 0.000 0.534 37 G N -0.791 108.094 108.800 0.142 0.000 2.990 37 G HA2 0.414 4.379 3.960 0.010 0.000 0.208 37 G HA3 0.414 4.379 3.960 0.010 0.000 0.208 37 G C 0.326 175.361 174.900 0.226 0.000 1.334 37 G CA -0.308 44.900 45.100 0.179 0.000 1.024 37 G HN -0.017 nan 8.290 nan 0.000 0.574 38 F N 0.027 120.042 119.950 0.108 0.000 2.049 38 F HA 0.197 4.729 4.527 0.009 0.000 0.288 38 F C 2.494 178.377 175.800 0.138 0.000 1.141 38 F CA 1.101 59.186 58.000 0.141 0.000 1.165 38 F CB -0.639 38.418 39.000 0.096 0.000 1.012 38 F HN 0.179 nan 8.300 nan 0.000 0.475 39 I N 0.865 121.182 120.570 -0.422 0.000 2.226 39 I HA -0.236 3.940 4.170 0.010 0.000 0.245 39 I C 2.651 178.625 176.117 -0.239 0.000 1.100 39 I CA 1.272 62.205 61.300 -0.612 0.000 1.374 39 I CB -1.091 36.632 38.000 -0.463 0.000 1.057 39 I HN 0.307 nan 8.210 nan 0.000 0.413 40 A N 0.997 123.764 122.820 -0.088 0.000 1.933 40 A HA -0.228 4.098 4.320 0.010 0.000 0.218 40 A C 2.530 180.064 177.584 -0.084 0.000 1.175 40 A CA 2.202 54.204 52.037 -0.059 0.000 0.628 40 A CB -0.833 18.170 19.000 0.005 0.000 0.814 40 A HN 0.543 nan 8.150 nan 0.000 0.444 41 S N -0.789 114.854 115.700 -0.095 0.000 2.382 41 S HA -0.228 4.248 4.470 0.010 0.000 0.228 41 S C 1.878 176.376 174.600 -0.170 0.000 1.027 41 S CA 1.304 59.360 58.200 -0.240 0.000 0.991 41 S CB -0.944 62.029 63.200 -0.377 0.000 0.823 41 S HN 0.710 nan 8.310 nan 0.000 0.469 42 H N 1.315 120.289 119.070 -0.159 0.000 2.326 42 H HA 0.085 4.648 4.556 0.011 0.000 0.301 42 H C 2.239 177.431 175.328 -0.227 0.000 1.081 42 H CA 1.738 57.664 56.048 -0.203 0.000 1.334 42 H CB -0.241 29.312 29.762 -0.349 0.000 1.385 42 H HN 0.432 nan 8.280 nan 0.000 0.504 43 I N 0.740 121.212 120.570 -0.162 0.000 2.179 43 I HA -0.249 3.927 4.170 0.010 0.000 0.242 43 I C 2.921 178.878 176.117 -0.267 0.000 1.088 43 I CA 0.936 62.051 61.300 -0.308 0.000 1.357 43 I CB -0.355 37.370 38.000 -0.458 0.000 1.051 43 I HN 0.159 nan 8.210 nan 0.000 0.409 44 A N 0.862 123.587 122.820 -0.159 0.000 1.865 44 A HA -0.279 4.047 4.320 0.010 0.000 0.217 44 A C 2.451 180.012 177.584 -0.038 0.000 1.191 44 A CA 2.070 54.081 52.037 -0.043 0.000 0.623 44 A CB -0.749 18.360 19.000 0.181 0.000 0.826 44 A HN 0.354 nan 8.150 nan 0.000 0.444 45 R N -0.637 119.842 120.500 -0.035 0.000 2.083 45 R HA -0.214 4.132 4.340 0.010 0.000 0.237 45 R C 2.431 178.580 176.300 -0.252 0.000 1.137 45 R CA 1.984 57.992 56.100 -0.153 0.000 0.951 45 R CB -0.246 29.995 30.300 -0.099 0.000 0.851 45 R HN 0.488 nan 8.270 nan 0.000 0.434 46 R N 0.582 121.017 120.500 -0.108 0.000 2.073 46 R HA -0.082 4.264 4.340 0.010 0.000 0.234 46 R C 2.150 178.457 176.300 0.011 0.000 1.134 46 R CA 1.675 57.763 56.100 -0.019 0.000 0.952 46 R CB -0.563 29.707 30.300 -0.050 0.000 0.850 46 R HN 0.313 nan 8.270 nan 0.000 0.433 47 L N 0.391 121.583 121.223 -0.052 0.000 2.093 47 L HA -0.067 4.279 4.340 0.010 0.000 0.208 47 L C 2.637 179.588 176.870 0.134 0.000 1.085 47 L CA 1.524 56.403 54.840 0.065 0.000 0.755 47 L CB -0.461 41.538 42.059 -0.099 0.000 0.904 47 L HN 0.283 nan 8.230 nan 0.000 0.435 48 K N -0.576 119.825 120.400 0.002 0.000 2.026 48 K HA -0.217 4.109 4.320 0.010 0.000 0.208 48 K C 2.217 178.840 176.600 0.038 0.000 1.048 48 K CA 1.359 57.630 56.287 -0.025 0.000 0.929 48 K CB -0.030 32.389 32.500 -0.135 0.000 0.713 48 K HN 0.279 nan 8.250 nan 0.000 0.439 49 H N 0.852 119.939 119.070 0.029 0.000 2.456 49 H HA -0.050 4.509 4.556 0.006 0.000 0.296 49 H C 1.241 176.578 175.328 0.014 0.000 1.079 49 H CA 1.222 57.281 56.048 0.019 0.000 1.322 49 H CB 0.114 29.889 29.762 0.022 0.000 1.388 49 H HN 0.443 nan 8.280 nan 0.000 0.538 50 E N -0.722 119.571 120.200 0.156 0.000 2.502 50 E HA 0.122 4.478 4.350 0.010 0.000 0.194 50 E C 1.063 177.604 176.600 -0.099 0.000 1.062 50 E CA 0.426 56.874 56.400 0.080 0.000 0.867 50 E CB 0.543 30.357 29.700 0.189 0.000 0.888 50 E HN 0.575 nan 8.360 nan 0.000 0.510 51 G N 1.226 109.965 108.800 -0.101 0.000 2.192 51 G HA2 -0.166 3.799 3.960 0.010 0.000 0.193 51 G HA3 -0.166 3.799 3.960 0.010 0.000 0.193 51 G C 0.080 174.854 174.900 -0.210 0.000 0.999 51 G CA -0.503 44.496 45.100 -0.168 0.000 0.659 51 G HN 0.265 nan 8.290 nan 0.000 0.503 52 H N -0.681 118.447 119.070 0.096 0.000 2.615 52 H HA 0.354 4.917 4.556 0.011 0.000 0.363 52 H C -0.295 175.094 175.328 0.101 0.000 1.148 52 H CA -0.033 56.076 56.048 0.102 0.000 1.401 52 H CB 0.853 30.672 29.762 0.094 0.000 1.461 52 H HN 0.189 nan 8.280 nan 0.000 0.588 53 Y N 2.034 122.412 120.300 0.131 0.000 2.504 53 Y HA 0.215 4.766 4.550 0.001 0.000 0.351 53 Y C -0.657 175.281 175.900 0.063 0.000 0.988 53 Y CA -0.392 57.748 58.100 0.068 0.000 1.239 53 Y CB 0.182 38.672 38.460 0.051 0.000 1.128 53 Y HN 0.229 nan 8.280 nan 0.000 0.525 54 V N 8.654 128.458 119.914 -0.183 0.000 2.383 54 V HA 0.245 4.370 4.120 0.010 0.000 0.275 54 V C 0.080 176.087 176.094 -0.144 0.000 1.036 54 V CA -0.678 61.570 62.300 -0.086 0.000 0.889 54 V CB 1.151 32.932 31.823 -0.070 0.000 0.985 54 V HN 0.626 nan 8.190 nan 0.000 0.459 55 I N 5.124 125.701 120.570 0.011 0.000 2.307 55 I HA 0.508 4.684 4.170 0.010 0.000 0.287 55 I C 0.670 176.794 176.117 0.011 0.000 1.054 55 I CA -0.050 61.284 61.300 0.056 0.000 1.218 55 I CB 1.080 39.153 38.000 0.121 0.000 1.398 55 I HN 0.684 nan 8.210 nan 0.000 0.475 56 A N 5.196 128.004 122.820 -0.020 0.000 2.293 56 A HA 0.818 5.144 4.320 0.010 0.000 0.302 56 A C 0.013 177.361 177.584 -0.394 0.000 1.119 56 A CA -0.305 51.653 52.037 -0.132 0.000 0.823 56 A CB 0.830 19.826 19.000 -0.006 0.000 1.097 56 A HN 0.688 nan 8.150 nan 0.000 0.491 57 S N 0.652 116.085 115.700 -0.446 0.000 2.541 57 S HA 0.784 5.259 4.470 0.010 0.000 0.271 57 S C -1.408 173.002 174.600 -0.317 0.000 1.133 57 S CA -0.663 57.276 58.200 -0.435 0.000 0.876 57 S CB 2.167 65.260 63.200 -0.179 0.000 1.105 57 S HN 0.864 nan 8.310 nan 0.000 0.470 58 D N 0.240 120.540 120.400 -0.166 0.000 2.755 58 D HA 0.227 4.873 4.640 0.010 0.000 0.277 58 D C -0.855 175.636 176.300 0.318 0.000 1.261 58 D CA -0.390 53.678 54.000 0.114 0.000 0.759 58 D CB 1.060 42.037 40.800 0.294 0.000 1.279 58 D HN 0.699 nan 8.370 nan 0.000 0.420 59 W N 2.410 123.789 121.300 0.131 0.000 3.316 59 W HA 0.317 4.982 4.660 0.008 0.000 0.327 59 W C 0.038 176.641 176.519 0.141 0.000 1.232 59 W CA -0.419 57.005 57.345 0.132 0.000 1.805 59 W CB -0.776 28.742 29.460 0.096 0.000 1.090 59 W HN 0.275 nan 8.180 nan 0.000 0.654 60 K N 0.496 121.185 120.400 0.482 0.000 2.482 60 K HA 0.553 4.878 4.320 0.010 0.000 0.257 60 K C -0.406 176.360 176.600 0.277 0.000 0.969 60 K CA -0.832 55.606 56.287 0.252 0.000 0.842 60 K CB 2.203 34.791 32.500 0.146 0.000 1.359 60 K HN -0.230 nan 8.250 nan 0.000 0.441 61 K N 1.118 121.562 120.400 0.074 0.000 2.126 61 K HA 0.126 4.452 4.320 0.010 0.000 0.257 61 K C -0.258 176.304 176.600 -0.063 0.000 1.007 61 K CA -0.785 55.431 56.287 -0.119 0.000 0.928 61 K CB 0.758 33.123 32.500 -0.224 0.000 1.013 61 K HN 0.555 nan 8.250 nan 0.000 0.473 62 N N 2.024 120.653 118.700 -0.118 0.000 2.497 62 N HA -0.054 4.692 4.740 0.010 0.000 0.268 62 N C -0.036 175.367 175.510 -0.177 0.000 1.171 62 N CA 0.430 53.414 53.050 -0.109 0.000 0.948 62 N CB 0.791 39.172 38.487 -0.178 0.000 1.069 62 N HN 0.498 nan 8.380 nan 0.000 0.460 63 E N 1.839 121.876 120.200 -0.272 0.000 2.442 63 E HA -0.047 4.308 4.350 0.010 0.000 0.195 63 E C 0.332 176.675 176.600 -0.428 0.000 1.030 63 E CA 0.697 56.870 56.400 -0.378 0.000 0.869 63 E CB 0.246 29.637 29.700 -0.514 0.000 0.857 63 E HN 0.702 nan 8.360 nan 0.000 0.505 64 H N -1.282 117.643 119.070 -0.240 0.000 2.885 64 H HA 0.329 4.890 4.556 0.009 0.000 0.260 64 H C 0.142 175.261 175.328 -0.348 0.000 0.985 64 H CA -0.015 55.816 56.048 -0.360 0.000 1.210 64 H CB 0.803 30.066 29.762 -0.831 0.000 1.466 64 H HN -0.065 nan 8.280 nan 0.000 0.493 65 M N 0.681 120.184 119.600 -0.162 0.000 2.501 65 M HA 0.231 4.716 4.480 0.010 0.000 0.293 65 M C -0.505 175.875 176.300 0.134 0.000 1.192 65 M CA -0.896 54.408 55.300 0.006 0.000 0.886 65 M CB 2.699 35.327 32.600 0.045 0.000 1.710 65 M HN 0.066 nan 8.290 nan 0.000 0.457 66 T N -2.157 112.471 114.554 0.124 0.000 2.898 66 T HA 0.224 4.580 4.350 0.010 0.000 0.301 66 T C 0.729 175.471 174.700 0.070 0.000 1.049 66 T CA -0.353 61.791 62.100 0.072 0.000 1.095 66 T CB 0.979 69.859 68.868 0.019 0.000 0.976 66 T HN 0.756 nan 8.240 nan 0.000 0.539 67 E N 0.842 120.984 120.200 -0.098 0.000 2.085 67 E HA -0.171 4.185 4.350 0.010 0.000 0.194 67 E C 1.565 177.853 176.600 -0.519 0.000 0.994 67 E CA 1.507 57.653 56.400 -0.423 0.000 0.801 67 E CB -0.025 29.481 29.700 -0.324 0.000 0.743 67 E HN 0.705 nan 8.360 nan 0.000 0.453 68 D N 0.006 120.261 120.400 -0.241 0.000 2.348 68 D HA -0.086 4.559 4.640 0.010 0.000 0.216 68 D C 1.652 177.875 176.300 -0.128 0.000 0.970 68 D CA 0.630 54.516 54.000 -0.189 0.000 0.889 68 D CB 0.056 40.792 40.800 -0.106 0.000 0.912 68 D HN 0.284 nan 8.370 nan 0.000 0.524 69 M N -0.327 119.240 119.600 -0.056 0.000 2.319 69 M HA -0.068 4.417 4.480 0.010 0.000 0.265 69 M C 1.416 177.737 176.300 0.035 0.000 1.068 69 M CA 1.214 56.547 55.300 0.054 0.000 1.118 69 M CB 0.059 32.762 32.600 0.171 0.000 1.395 69 M HN 0.107 nan 8.290 nan 0.000 0.435 70 F N -1.960 117.941 119.950 -0.083 0.000 2.871 70 F HA 0.399 4.937 4.527 0.017 0.000 0.344 70 F C 0.225 175.973 175.800 -0.086 0.000 1.078 70 F CA -1.500 56.432 58.000 -0.112 0.000 1.149 70 F CB -0.185 38.776 39.000 -0.066 0.000 1.087 70 F HN 0.121 nan 8.300 nan 0.000 0.557 71 C N -0.889 118.060 119.300 -0.584 0.000 3.288 71 C HA 0.502 4.968 4.460 0.010 0.000 0.318 71 C C 0.338 175.104 174.990 -0.373 0.000 1.356 71 C CA -0.561 58.215 59.018 -0.403 0.000 1.359 71 C CB 1.585 29.099 27.740 -0.376 0.000 1.688 71 C HN 0.359 nan 8.230 nan 0.000 0.467 72 D N 0.174 120.330 120.400 -0.407 0.000 2.355 72 D HA 0.136 4.782 4.640 0.010 0.000 0.206 72 D C 0.111 176.224 176.300 -0.312 0.000 1.010 72 D CA 0.965 54.679 54.000 -0.477 0.000 0.875 72 D CB 0.653 40.831 40.800 -1.037 0.000 0.966 72 D HN 0.736 nan 8.370 nan 0.000 0.512 73 E N -0.246 119.825 120.200 -0.213 0.000 2.356 73 E HA 0.400 4.756 4.350 0.010 0.000 0.275 73 E C -1.530 175.084 176.600 0.023 0.000 0.904 73 E CA -0.686 55.680 56.400 -0.058 0.000 0.757 73 E CB 2.659 32.414 29.700 0.092 0.000 1.232 73 E HN -0.160 nan 8.360 nan 0.000 0.442 74 F N 2.322 122.181 119.950 -0.151 0.000 2.507 74 F HA 0.320 4.851 4.527 0.007 0.000 0.328 74 F C -0.887 174.852 175.800 -0.102 0.000 1.136 74 F CA -0.424 57.550 58.000 -0.043 0.000 0.930 74 F CB 1.102 40.074 39.000 -0.046 0.000 1.166 74 F HN 0.424 nan 8.300 nan 0.000 0.436 75 H N 7.472 126.492 119.070 -0.084 0.000 2.541 75 H HA 0.338 4.901 4.556 0.011 0.000 0.316 75 H C -0.627 174.745 175.328 0.073 0.000 1.043 75 H CA -0.655 55.412 56.048 0.032 0.000 1.232 75 H CB 1.992 31.737 29.762 -0.029 0.000 1.406 75 H HN 0.492 nan 8.280 nan 0.000 0.469 76 L N 5.294 126.710 121.223 0.322 0.000 2.312 76 L HA 0.186 4.532 4.340 0.010 0.000 0.287 76 L C -0.085 176.932 176.870 0.246 0.000 1.091 76 L CA -0.428 54.614 54.840 0.336 0.000 0.846 76 L CB 0.126 42.364 42.059 0.298 0.000 1.219 76 L HN 0.359 nan 8.230 nan 0.000 0.439 77 V N -0.475 119.578 119.914 0.232 0.000 3.087 77 V HA 0.461 4.587 4.120 0.010 0.000 0.306 77 V C -0.891 175.325 176.094 0.203 0.000 1.187 77 V CA -1.063 61.350 62.300 0.189 0.000 0.999 77 V CB 2.233 34.129 31.823 0.121 0.000 1.049 77 V HN 0.421 nan 8.190 nan 0.000 0.431 78 D N 2.031 122.552 120.400 0.200 0.000 2.365 78 D HA 0.344 4.990 4.640 0.010 0.000 0.237 78 D C 0.768 177.064 176.300 -0.007 0.000 1.190 78 D CA -0.081 54.014 54.000 0.159 0.000 0.867 78 D CB 1.196 42.158 40.800 0.270 0.000 1.050 78 D HN 0.650 nan 8.370 nan 0.000 0.491 79 L N 3.588 124.729 121.223 -0.136 0.000 2.610 79 L HA 0.086 4.432 4.340 0.010 0.000 0.232 79 L C 2.108 178.911 176.870 -0.110 0.000 1.149 79 L CA 0.166 54.939 54.840 -0.112 0.000 0.872 79 L CB -0.035 41.946 42.059 -0.132 0.000 0.992 79 L HN 0.244 nan 8.230 nan 0.000 0.447 80 R N -0.738 119.685 120.500 -0.129 0.000 2.280 80 R HA 0.041 4.387 4.340 0.010 0.000 0.207 80 R C 0.149 176.427 176.300 -0.036 0.000 1.043 80 R CA 0.240 56.282 56.100 -0.096 0.000 1.006 80 R CB 0.053 30.304 30.300 -0.082 0.000 0.885 80 R HN 0.084 nan 8.270 nan 0.000 0.467 81 V N 1.667 121.578 119.914 -0.006 0.000 2.370 81 V HA 0.030 4.156 4.120 0.010 0.000 0.279 81 V C 0.960 177.059 176.094 0.010 0.000 1.029 81 V CA -0.388 61.925 62.300 0.021 0.000 0.870 81 V CB 1.547 33.399 31.823 0.049 0.000 0.984 81 V HN 0.098 nan 8.190 nan 0.000 0.451 82 M N 4.373 123.979 119.600 0.010 0.000 2.082 82 M HA -0.195 4.291 4.480 0.010 0.000 0.258 82 M C 2.039 178.342 176.300 0.006 0.000 1.069 82 M CA 2.371 57.674 55.300 0.005 0.000 1.102 82 M CB -0.542 32.062 32.600 0.007 0.000 1.336 82 M HN 0.823 nan 8.290 nan 0.000 0.404 83 E N -0.935 119.273 120.200 0.015 0.000 2.118 83 E HA -0.265 4.090 4.350 0.010 0.000 0.195 83 E C 1.460 178.068 176.600 0.014 0.000 0.992 83 E CA 1.689 58.098 56.400 0.016 0.000 0.804 83 E CB -0.850 28.865 29.700 0.025 0.000 0.741 83 E HN 0.577 nan 8.360 nan 0.000 0.458 84 N N 0.818 119.529 118.700 0.018 0.000 2.142 84 N HA -0.081 4.664 4.740 0.010 0.000 0.186 84 N C 1.924 177.424 175.510 -0.017 0.000 1.023 84 N CA 1.411 54.470 53.050 0.014 0.000 0.852 84 N CB -0.726 37.779 38.487 0.031 0.000 0.998 84 N HN 0.300 nan 8.380 nan 0.000 0.424 85 C N 0.917 120.207 119.300 -0.017 0.000 2.425 85 C HA 0.045 4.511 4.460 0.010 0.000 0.277 85 C C 2.817 177.790 174.990 -0.028 0.000 1.280 85 C CA 0.087 59.090 59.018 -0.025 0.000 1.744 85 C CB -1.222 26.510 27.740 -0.014 0.000 1.989 85 C HN 0.398 nan 8.230 nan 0.000 0.491 86 L N 0.629 121.840 121.223 -0.020 0.000 2.012 86 L HA -0.204 4.141 4.340 0.010 0.000 0.210 86 L C 2.673 179.522 176.870 -0.035 0.000 1.073 86 L CA 1.636 56.463 54.840 -0.021 0.000 0.748 86 L CB -0.604 41.448 42.059 -0.012 0.000 0.891 86 L HN 0.368 nan 8.230 nan 0.000 0.431 87 K N -0.260 120.116 120.400 -0.040 0.000 2.063 87 K HA -0.166 4.160 4.320 0.010 0.000 0.208 87 K C 1.819 178.319 176.600 -0.168 0.000 1.048 87 K CA 1.816 58.066 56.287 -0.061 0.000 0.928 87 K CB -0.258 32.228 32.500 -0.022 0.000 0.713 87 K HN 0.353 nan 8.250 nan 0.000 0.442 88 V N -1.077 118.719 119.914 -0.198 0.000 3.623 88 V HA 0.007 4.132 4.120 0.010 0.000 0.271 88 V C 1.484 177.488 176.094 -0.149 0.000 1.248 88 V CA 1.433 63.558 62.300 -0.292 0.000 1.156 88 V CB -0.356 31.310 31.823 -0.262 0.000 0.870 88 V HN 0.311 nan 8.190 nan 0.000 0.453 89 T N -2.975 111.530 114.554 -0.082 0.000 3.044 89 T HA 0.241 4.597 4.350 0.010 0.000 0.260 89 T C 0.576 175.264 174.700 -0.020 0.000 1.019 89 T CA 0.196 62.278 62.100 -0.030 0.000 0.921 89 T CB -0.041 68.829 68.868 0.003 0.000 1.053 89 T HN 0.472 nan 8.240 nan 0.000 0.533 90 E N 1.824 122.005 120.200 -0.032 0.000 2.493 90 E HA 0.392 4.747 4.350 0.010 0.000 0.255 90 E C 1.426 178.022 176.600 -0.007 0.000 0.999 90 E CA 1.191 57.582 56.400 -0.016 0.000 0.934 90 E CB -0.497 29.195 29.700 -0.013 0.000 0.940 90 E HN 0.486 nan 8.360 nan 0.000 0.473 91 G N 2.895 111.692 108.800 -0.005 0.000 2.162 91 G HA2 -0.265 3.701 3.960 0.010 0.000 0.260 91 G HA3 -0.265 3.701 3.960 0.010 0.000 0.260 91 G C 0.209 175.106 174.900 -0.004 0.000 0.976 91 G CA 0.222 45.317 45.100 -0.009 0.000 0.655 91 G HN 0.540 nan 8.290 nan 0.000 0.533 92 V N 0.945 120.865 119.914 0.010 0.000 2.732 92 V HA 0.308 4.434 4.120 0.010 0.000 0.297 92 V C 1.272 177.385 176.094 0.031 0.000 1.060 92 V CA 0.226 62.541 62.300 0.025 0.000 1.038 92 V CB 1.514 33.356 31.823 0.032 0.000 1.003 92 V HN 0.260 nan 8.190 nan 0.000 0.481 93 D N 0.660 121.075 120.400 0.024 0.000 2.214 93 D HA 0.080 4.726 4.640 0.010 0.000 0.217 93 D C 0.492 176.919 176.300 0.211 0.000 0.973 93 D CA 1.239 55.267 54.000 0.046 0.000 0.880 93 D CB 0.243 40.969 40.800 -0.124 0.000 1.031 93 D HN 0.681 nan 8.370 nan 0.000 0.468 94 H N -0.719 118.292 119.070 -0.099 0.000 2.747 94 H HA 0.556 5.119 4.556 0.011 0.000 0.371 94 H C -0.894 174.357 175.328 -0.129 0.000 1.161 94 H CA -0.945 55.014 56.048 -0.148 0.000 1.167 94 H CB 2.823 32.463 29.762 -0.204 0.000 1.732 94 H HN -0.241 nan 8.280 nan 0.000 0.544 95 V N 2.737 122.562 119.914 -0.149 0.000 2.604 95 V HA 0.256 4.382 4.120 0.010 0.000 0.305 95 V C -1.054 174.711 176.094 -0.548 0.000 1.043 95 V CA -0.705 61.446 62.300 -0.248 0.000 0.888 95 V CB 1.630 33.273 31.823 -0.300 0.000 0.995 95 V HN 0.526 nan 8.190 nan 0.000 0.429 96 F N 2.817 122.636 119.950 -0.218 0.000 2.382 96 F HA 0.444 4.977 4.527 0.010 0.000 0.361 96 F C 0.312 176.015 175.800 -0.161 0.000 1.109 96 F CA -0.614 57.316 58.000 -0.116 0.000 1.031 96 F CB 1.289 40.240 39.000 -0.081 0.000 1.234 96 F HN 0.453 nan 8.300 nan 0.000 0.445 97 N N 4.151 122.757 118.700 -0.157 0.000 2.558 97 N HA 0.345 5.091 4.740 0.010 0.000 0.233 97 N C -0.210 175.307 175.510 0.011 0.000 1.038 97 N CA -0.017 52.949 53.050 -0.140 0.000 0.934 97 N CB 0.577 38.911 38.487 -0.255 0.000 1.175 97 N HN 0.615 nan 8.380 nan 0.000 0.512 98 L N 1.754 123.008 121.223 0.051 0.000 2.817 98 L HA 0.497 4.843 4.340 0.010 0.000 0.248 98 L C 0.784 177.687 176.870 0.054 0.000 1.133 98 L CA -0.104 54.778 54.840 0.071 0.000 0.935 98 L CB -0.015 42.120 42.059 0.128 0.000 1.266 98 L HN 0.483 nan 8.230 nan 0.000 0.535 99 A N 0.938 123.773 122.820 0.025 0.000 2.548 99 A HA 0.579 4.904 4.320 0.010 0.000 0.247 99 A C 0.319 177.909 177.584 0.011 0.000 1.067 99 A CA 0.790 52.825 52.037 -0.003 0.000 0.757 99 A CB -0.255 18.704 19.000 -0.067 0.000 0.996 99 A HN 0.301 nan 8.150 nan 0.000 0.504 100 A N 2.466 125.305 122.820 0.030 0.000 2.594 100 A HA 0.534 4.860 4.320 0.010 0.000 0.296 100 A C -1.194 176.463 177.584 0.122 0.000 1.056 100 A CA -0.669 51.418 52.037 0.082 0.000 0.693 100 A CB 0.804 19.896 19.000 0.154 0.000 1.278 100 A HN 0.712 nan 8.150 nan 0.000 0.408 101 D N 1.302 121.808 120.400 0.177 0.000 2.344 101 D HA 0.496 5.142 4.640 0.010 0.000 0.253 101 D C -0.459 176.072 176.300 0.385 0.000 1.255 101 D CA 0.601 54.762 54.000 0.268 0.000 0.894 101 D CB 0.463 41.487 40.800 0.374 0.000 1.067 101 D HN 0.506 nan 8.370 nan 0.000 0.492 102 M N 2.825 122.528 119.600 0.171 0.000 2.550 102 M HA 0.701 5.187 4.480 0.010 0.000 0.292 102 M C -0.671 175.597 176.300 -0.054 0.000 1.221 102 M CA -0.386 55.032 55.300 0.197 0.000 0.873 102 M CB 2.191 34.905 32.600 0.190 0.000 1.727 102 M HN 0.327 nan 8.290 nan 0.000 0.459 103 G N 0.708 109.587 108.800 0.131 0.000 2.340 103 G HA2 0.543 4.508 3.960 0.010 0.000 0.299 103 G HA3 0.543 4.508 3.960 0.010 0.000 0.299 103 G C -1.004 173.975 174.900 0.131 0.000 1.291 103 G CA -0.307 44.840 45.100 0.078 0.000 0.841 103 G HN 1.070 nan 8.290 nan 0.000 0.500 104 G N -1.215 107.667 108.800 0.137 0.000 2.509 104 G HA2 0.446 4.412 3.960 0.010 0.000 0.269 104 G HA3 0.446 4.412 3.960 0.010 0.000 0.269 104 G C 1.229 176.229 174.900 0.166 0.000 1.416 104 G CA -0.242 44.938 45.100 0.133 0.000 1.052 104 G HN 0.420 nan 8.290 nan 0.000 0.542 105 M N 0.386 120.103 119.600 0.194 0.000 2.267 105 M HA -0.051 4.435 4.480 0.010 0.000 0.263 105 M C 2.640 179.044 176.300 0.173 0.000 1.063 105 M CA 1.265 56.672 55.300 0.178 0.000 1.090 105 M CB -1.472 31.265 32.600 0.229 0.000 1.392 105 M HN 0.595 nan 8.290 nan 0.000 0.422 106 G N -1.519 107.483 108.800 0.337 0.000 2.471 106 G HA2 -0.209 3.756 3.960 0.010 0.000 0.219 106 G HA3 -0.209 3.756 3.960 0.010 0.000 0.219 106 G C 1.347 176.371 174.900 0.207 0.000 1.125 106 G CA 0.310 45.587 45.100 0.294 0.000 0.775 106 G HN 0.452 nan 8.290 nan 0.000 0.548 107 F N 0.301 120.272 119.950 0.034 0.000 2.490 107 F HA 0.319 4.853 4.527 0.010 0.000 0.280 107 F C 2.201 177.963 175.800 -0.064 0.000 1.030 107 F CA -0.128 57.867 58.000 -0.008 0.000 1.367 107 F CB 0.098 39.104 39.000 0.010 0.000 1.131 107 F HN -0.073 nan 8.300 nan 0.000 0.632 108 I N 1.036 121.486 120.570 -0.200 0.000 2.179 108 I HA -0.255 3.920 4.170 0.010 0.000 0.242 108 I C 1.902 177.759 176.117 -0.432 0.000 1.088 108 I CA 1.540 62.632 61.300 -0.346 0.000 1.357 108 I CB -1.432 36.456 38.000 -0.186 0.000 1.051 108 I HN 0.364 nan 8.210 nan 0.000 0.409 109 Q N 0.175 119.795 119.800 -0.300 0.000 2.451 109 Q HA -0.020 4.326 4.340 0.010 0.000 0.206 109 Q C 1.636 177.383 176.000 -0.421 0.000 0.947 109 Q CA 1.022 56.636 55.803 -0.316 0.000 0.937 109 Q CB 0.125 28.800 28.738 -0.104 0.000 1.025 109 Q HN 0.563 nan 8.270 nan 0.000 0.511 110 S N -0.959 114.496 115.700 -0.408 0.000 2.559 110 S HA 0.198 4.673 4.470 0.010 0.000 0.226 110 S C 0.679 175.078 174.600 -0.336 0.000 1.000 110 S CA -0.492 57.533 58.200 -0.291 0.000 0.948 110 S CB 0.345 63.446 63.200 -0.166 0.000 0.870 110 S HN 0.181 nan 8.310 nan 0.000 0.497 111 N N 1.111 119.488 118.700 -0.540 0.000 2.536 111 N HA 0.178 4.924 4.740 0.010 0.000 0.286 111 N C -0.037 175.283 175.510 -0.316 0.000 1.577 111 N CA -0.143 52.650 53.050 -0.429 0.000 0.883 111 N CB 0.302 38.379 38.487 -0.684 0.000 1.390 111 N HN 0.312 nan 8.380 nan 0.000 0.491 112 H N 0.830 119.836 119.070 -0.106 0.000 2.265 112 H HA -0.088 4.474 4.556 0.010 0.000 0.293 112 H C 1.640 176.966 175.328 -0.004 0.000 1.089 112 H CA 1.635 57.658 56.048 -0.042 0.000 1.244 112 H CB -0.007 29.740 29.762 -0.025 0.000 1.355 112 H HN 0.167 nan 8.280 nan 0.000 0.485 113 S N 0.025 115.800 115.700 0.124 0.000 2.348 113 S HA -0.114 4.362 4.470 0.010 0.000 0.221 113 S C 2.435 177.107 174.600 0.120 0.000 1.033 113 S CA 1.108 59.369 58.200 0.102 0.000 1.010 113 S CB -0.566 62.673 63.200 0.065 0.000 0.891 113 S HN 0.225 nan 8.310 nan 0.000 0.442 114 V N 2.096 122.068 119.914 0.095 0.000 2.343 114 V HA -0.135 3.991 4.120 0.010 0.000 0.247 114 V C 1.844 178.056 176.094 0.197 0.000 1.051 114 V CA 1.519 63.911 62.300 0.154 0.000 1.036 114 V CB -0.477 31.432 31.823 0.143 0.000 0.654 114 V HN 0.471 nan 8.190 nan 0.000 0.451 115 I N -0.655 119.994 120.570 0.132 0.000 2.127 115 I HA -0.325 3.851 4.170 0.010 0.000 0.241 115 I C 2.554 178.764 176.117 0.155 0.000 1.075 115 I CA 2.569 63.975 61.300 0.177 0.000 1.334 115 I CB -0.317 37.766 38.000 0.139 0.000 1.040 115 I HN 0.354 nan 8.210 nan 0.000 0.405 116 M N -0.482 119.196 119.600 0.131 0.000 2.086 116 M HA -0.282 4.204 4.480 0.010 0.000 0.261 116 M C 2.470 178.804 176.300 0.056 0.000 1.067 116 M CA 1.959 57.309 55.300 0.083 0.000 1.116 116 M CB -0.271 32.376 32.600 0.079 0.000 1.348 116 M HN 0.232 nan 8.290 nan 0.000 0.407 117 Y N 1.138 121.445 120.300 0.012 0.000 2.114 117 Y HA -0.287 4.268 4.550 0.010 0.000 0.284 117 Y C 2.000 177.900 175.900 -0.000 0.000 1.143 117 Y CA 2.203 60.298 58.100 -0.008 0.000 1.135 117 Y CB -0.456 38.010 38.460 0.010 0.000 0.980 117 Y HN 0.327 nan 8.280 nan 0.000 0.499 118 N N 0.668 119.438 118.700 0.117 0.000 2.069 118 N HA -0.190 4.556 4.740 0.010 0.000 0.191 118 N C 1.314 176.773 175.510 -0.086 0.000 1.031 118 N CA 1.664 54.726 53.050 0.020 0.000 0.852 118 N CB -0.610 37.972 38.487 0.158 0.000 1.018 118 N HN 0.442 nan 8.380 nan 0.000 0.423 119 N N -0.246 118.445 118.700 -0.014 0.000 2.270 119 N HA -0.018 4.728 4.740 0.010 0.000 0.181 119 N C 1.554 177.047 175.510 -0.028 0.000 1.016 119 N CA 0.831 53.883 53.050 0.003 0.000 0.870 119 N CB -0.611 37.911 38.487 0.058 0.000 0.979 119 N HN 0.223 nan 8.380 nan 0.000 0.431 120 T N 1.523 116.010 114.554 -0.112 0.000 2.737 120 T HA -0.017 4.339 4.350 0.010 0.000 0.265 120 T C 1.897 176.471 174.700 -0.211 0.000 1.038 120 T CA 0.853 62.838 62.100 -0.191 0.000 1.144 120 T CB -0.033 68.603 68.868 -0.387 0.000 0.866 120 T HN 0.105 nan 8.240 nan 0.000 0.434 121 M N 0.532 119.934 119.600 -0.331 0.000 2.117 121 M HA 0.052 4.537 4.480 0.010 0.000 0.262 121 M C 2.303 178.534 176.300 -0.115 0.000 1.065 121 M CA 1.333 56.462 55.300 -0.286 0.000 1.114 121 M CB -1.105 31.231 32.600 -0.440 0.000 1.361 121 M HN 0.286 nan 8.290 nan 0.000 0.408 122 I N -0.535 119.974 120.570 -0.101 0.000 2.202 122 I HA -0.260 3.915 4.170 0.010 0.000 0.242 122 I C 2.490 178.619 176.117 0.021 0.000 1.091 122 I CA 1.009 62.277 61.300 -0.054 0.000 1.368 122 I CB -0.475 37.482 38.000 -0.072 0.000 1.058 122 I HN 0.205 nan 8.210 nan 0.000 0.410 123 S N 0.528 116.270 115.700 0.069 0.000 2.359 123 S HA -0.164 4.311 4.470 0.010 0.000 0.224 123 S C 1.878 176.464 174.600 -0.023 0.000 1.035 123 S CA 1.645 59.884 58.200 0.065 0.000 1.018 123 S CB -0.352 62.904 63.200 0.095 0.000 0.876 123 S HN 0.239 nan 8.310 nan 0.000 0.448 124 F N 2.191 122.021 119.950 -0.200 0.000 2.128 124 F HA 0.073 4.605 4.527 0.009 0.000 0.295 124 F C 2.336 178.014 175.800 -0.203 0.000 1.100 124 F CA 0.619 58.481 58.000 -0.230 0.000 1.260 124 F CB -0.623 38.275 39.000 -0.169 0.000 1.009 124 F HN 0.166 nan 8.300 nan 0.000 0.476 125 N N -0.329 118.404 118.700 0.056 0.000 2.244 125 N HA -0.130 4.616 4.740 0.010 0.000 0.183 125 N C 1.912 177.400 175.510 -0.037 0.000 1.016 125 N CA 0.933 53.981 53.050 -0.004 0.000 0.866 125 N CB -0.183 38.303 38.487 -0.002 0.000 0.980 125 N HN 0.187 nan 8.380 nan 0.000 0.430 126 M N 0.543 120.134 119.600 -0.014 0.000 2.086 126 M HA -0.094 4.391 4.480 0.010 0.000 0.261 126 M C 2.176 178.485 176.300 0.016 0.000 1.067 126 M CA 0.909 56.249 55.300 0.066 0.000 1.116 126 M CB -0.850 31.855 32.600 0.175 0.000 1.348 126 M HN 0.064 nan 8.290 nan 0.000 0.407 127 I N 0.528 120.918 120.570 -0.299 0.000 2.353 127 I HA -0.211 3.965 4.170 0.010 0.000 0.248 127 I C 2.281 178.043 176.117 -0.593 0.000 1.119 127 I CA 1.570 62.362 61.300 -0.846 0.000 1.417 127 I CB -0.407 36.773 38.000 -1.366 0.000 1.078 127 I HN 0.231 nan 8.210 nan 0.000 0.421 128 E N 1.049 121.007 120.200 -0.404 0.000 2.072 128 E HA -0.143 4.213 4.350 0.010 0.000 0.191 128 E C 2.152 178.710 176.600 -0.069 0.000 0.985 128 E CA 1.652 57.982 56.400 -0.117 0.000 0.801 128 E CB -0.506 29.177 29.700 -0.029 0.000 0.750 128 E HN 0.483 nan 8.360 nan 0.000 0.452 129 A N 0.926 123.707 122.820 -0.065 0.000 1.908 129 A HA -0.072 4.254 4.320 0.010 0.000 0.218 129 A C 2.467 180.040 177.584 -0.019 0.000 1.181 129 A CA 2.219 54.238 52.037 -0.030 0.000 0.627 129 A CB -1.088 17.905 19.000 -0.012 0.000 0.818 129 A HN 0.404 nan 8.150 nan 0.000 0.445 130 A N -0.404 122.411 122.820 -0.008 0.000 1.902 130 A HA -0.181 4.145 4.320 0.010 0.000 0.217 130 A C 2.275 179.852 177.584 -0.012 0.000 1.181 130 A CA 1.731 53.788 52.037 0.033 0.000 0.623 130 A CB -0.528 18.544 19.000 0.121 0.000 0.818 130 A HN 0.554 nan 8.150 nan 0.000 0.443 131 R N -0.297 120.176 120.500 -0.045 0.000 2.070 131 R HA -0.108 4.238 4.340 0.010 0.000 0.233 131 R C 2.015 178.258 176.300 -0.095 0.000 1.137 131 R CA 1.896 57.960 56.100 -0.060 0.000 0.945 131 R CB -0.433 29.827 30.300 -0.067 0.000 0.845 131 R HN 0.540 nan 8.270 nan 0.000 0.430 132 I N 1.398 121.915 120.570 -0.087 0.000 2.208 132 I HA -0.281 3.894 4.170 0.010 0.000 0.245 132 I C 1.457 177.543 176.117 -0.052 0.000 1.097 132 I CA 1.209 62.460 61.300 -0.081 0.000 1.363 132 I CB -0.296 37.667 38.000 -0.063 0.000 1.051 132 I HN 0.207 nan 8.210 nan 0.000 0.413 133 N N 0.917 119.598 118.700 -0.031 0.000 2.461 133 N HA 0.029 4.775 4.740 0.010 0.000 0.188 133 N C 1.096 176.602 175.510 -0.007 0.000 1.134 133 N CA 0.952 53.993 53.050 -0.016 0.000 0.878 133 N CB 0.359 38.842 38.487 -0.007 0.000 0.972 133 N HN 0.456 nan 8.380 nan 0.000 0.456 134 G N 0.991 109.783 108.800 -0.012 0.000 2.221 134 G HA2 -0.287 3.679 3.960 0.010 0.000 0.265 134 G HA3 -0.287 3.679 3.960 0.010 0.000 0.265 134 G C -0.036 174.876 174.900 0.021 0.000 1.041 134 G CA -0.263 44.836 45.100 -0.001 0.000 0.807 134 G HN 0.197 nan 8.290 nan 0.000 0.502 135 I N 0.070 120.660 120.570 0.033 0.000 2.648 135 I HA 0.170 4.346 4.170 0.010 0.000 0.284 135 I C 1.679 177.823 176.117 0.046 0.000 1.153 135 I CA -0.013 61.321 61.300 0.057 0.000 1.426 135 I CB 0.857 38.913 38.000 0.094 0.000 1.381 135 I HN 0.029 nan 8.210 nan 0.000 0.571 136 K N 4.665 125.092 120.400 0.045 0.000 2.166 136 K HA 0.124 4.450 4.320 0.010 0.000 0.201 136 K C 0.737 177.293 176.600 -0.073 0.000 1.052 136 K CA 0.745 57.041 56.287 0.016 0.000 0.969 136 K CB 0.101 32.640 32.500 0.065 0.000 0.761 136 K HN 0.498 nan 8.250 nan 0.000 0.459 137 R N -0.634 119.745 120.500 -0.203 0.000 2.651 137 R HA 0.316 4.662 4.340 0.010 0.000 0.278 137 R C -1.979 174.201 176.300 -0.199 0.000 1.010 137 R CA -0.553 55.353 56.100 -0.324 0.000 0.896 137 R CB 1.248 31.052 30.300 -0.827 0.000 1.211 137 R HN -0.085 nan 8.270 nan 0.000 0.456 138 F N 4.817 124.598 119.950 -0.281 0.000 2.653 138 F HA 0.407 4.941 4.527 0.010 0.000 0.327 138 F C -2.015 173.669 175.800 -0.193 0.000 1.195 138 F CA -0.876 56.981 58.000 -0.239 0.000 0.993 138 F CB 1.223 40.119 39.000 -0.172 0.000 1.259 138 F HN 0.481 nan 8.300 nan 0.000 0.478 139 F N 7.765 127.403 119.950 -0.520 0.000 2.404 139 F HA 0.533 5.066 4.527 0.010 0.000 0.339 139 F C -1.845 173.843 175.800 -0.187 0.000 1.105 139 F CA -0.730 57.089 58.000 -0.302 0.000 1.087 139 F CB 0.820 39.572 39.000 -0.414 0.000 1.143 139 F HN 0.461 nan 8.300 nan 0.000 0.491 140 Y N 5.332 124.938 120.300 -1.156 0.000 2.350 140 Y HA 0.665 5.221 4.550 0.009 0.000 0.338 140 Y C -0.858 174.279 175.900 -1.271 0.000 0.961 140 Y CA -1.620 55.974 58.100 -0.844 0.000 1.100 140 Y CB 1.409 39.667 38.460 -0.336 0.000 1.179 140 Y HN 0.798 nan 8.280 nan 0.000 0.454 141 A N 5.017 127.023 122.820 -1.357 0.000 2.437 141 A HA 0.477 4.803 4.320 0.010 0.000 0.303 141 A C 0.207 177.000 177.584 -1.320 0.000 1.324 141 A CA 0.148 51.477 52.037 -1.180 0.000 0.983 141 A CB -0.338 18.359 19.000 -0.505 0.000 1.142 141 A HN 0.721 nan 8.150 nan 0.000 0.541 142 S N 1.777 116.850 115.700 -1.045 0.000 2.647 142 S HA 0.783 5.259 4.470 0.010 0.000 0.284 142 S C 0.321 174.683 174.600 -0.398 0.000 1.134 142 S CA 0.145 57.974 58.200 -0.618 0.000 1.027 142 S CB 1.073 64.082 63.200 -0.318 0.000 1.180 142 S HN 1.294 nan 8.310 nan 0.000 0.521 143 S N -1.081 114.496 115.700 -0.205 0.000 2.537 143 S HA 0.601 5.077 4.470 0.010 0.000 0.270 143 S C 0.553 175.097 174.600 -0.093 0.000 1.142 143 S CA -0.006 58.166 58.200 -0.047 0.000 0.870 143 S CB 0.962 64.247 63.200 0.142 0.000 1.112 143 S HN 1.117 nan 8.310 nan 0.000 0.466 144 A N 1.768 124.500 122.820 -0.147 0.000 2.093 144 A HA -0.104 4.222 4.320 0.010 0.000 0.222 144 A C 2.076 179.688 177.584 0.047 0.000 1.162 144 A CA 2.125 54.075 52.037 -0.146 0.000 0.655 144 A CB -1.446 17.251 19.000 -0.506 0.000 0.805 144 A HN 0.923 nan 8.150 nan 0.000 0.461 145 C N -0.407 118.928 119.300 0.059 0.000 2.449 145 C HA -0.007 4.459 4.460 0.010 0.000 0.283 145 C C 2.400 177.383 174.990 -0.011 0.000 1.453 145 C CA 0.614 59.692 59.018 0.100 0.000 1.779 145 C CB -1.858 26.054 27.740 0.288 0.000 1.779 145 C HN 0.824 nan 8.230 nan 0.000 0.546 146 I N -2.209 118.263 120.570 -0.163 0.000 2.614 146 I HA -0.041 4.135 4.170 0.010 0.000 0.258 146 I C 0.709 176.600 176.117 -0.377 0.000 1.189 146 I CA 0.997 62.101 61.300 -0.326 0.000 1.462 146 I CB -0.934 36.792 38.000 -0.457 0.000 1.092 146 I HN 0.161 nan 8.210 nan 0.000 0.442 147 Y N 2.466 122.665 120.300 -0.169 0.000 2.379 147 Y HA 0.401 4.956 4.550 0.009 0.000 0.337 147 Y C -2.010 173.726 175.900 -0.273 0.000 1.238 147 Y CA -2.611 55.362 58.100 -0.212 0.000 1.405 147 Y CB -0.498 37.873 38.460 -0.149 0.000 1.310 147 Y HN -0.056 nan 8.280 nan 0.000 0.569 148 P HA 0.009 nan 4.420 nan 0.000 0.271 148 P C 0.453 177.470 177.300 -0.472 0.000 1.216 148 P CA -0.029 62.758 63.100 -0.522 0.000 0.771 148 P CB 0.763 31.694 31.700 -1.281 0.000 0.864 149 E N 2.479 122.526 120.200 -0.255 0.000 2.118 149 E HA -0.214 4.142 4.350 0.010 0.000 0.195 149 E C 1.169 177.715 176.600 -0.090 0.000 0.992 149 E CA 1.248 57.587 56.400 -0.102 0.000 0.804 149 E CB -0.346 29.358 29.700 0.006 0.000 0.741 149 E HN 0.548 nan 8.360 nan 0.000 0.458 150 F N -0.102 119.860 119.950 0.021 0.000 2.604 150 F HA 0.113 4.646 4.527 0.010 0.000 0.298 150 F C 1.557 177.369 175.800 0.020 0.000 1.131 150 F CA 0.334 58.345 58.000 0.019 0.000 1.457 150 F CB -0.111 38.899 39.000 0.018 0.000 1.095 150 F HN -0.192 nan 8.300 nan 0.000 0.574 151 K N 0.454 120.692 120.400 -0.270 0.000 2.444 151 K HA 0.091 4.417 4.320 0.010 0.000 0.193 151 K C 0.447 177.006 176.600 -0.068 0.000 1.024 151 K CA 0.344 56.561 56.287 -0.118 0.000 1.077 151 K CB -0.067 32.307 32.500 -0.211 0.000 0.833 151 K HN 0.487 nan 8.250 nan 0.000 0.517 152 Q N 0.357 120.126 119.800 -0.051 0.000 2.106 152 Q HA 0.235 4.581 4.340 0.010 0.000 0.273 152 Q C 0.733 176.736 176.000 0.005 0.000 0.853 152 Q CA -0.105 55.680 55.803 -0.029 0.000 1.118 152 Q CB 0.727 29.443 28.738 -0.037 0.000 1.240 152 Q HN 0.139 nan 8.270 nan 0.000 0.445 153 L N -0.195 121.043 121.223 0.024 0.000 2.554 153 L HA 0.179 4.525 4.340 0.010 0.000 0.225 153 L C 0.538 177.426 176.870 0.030 0.000 1.104 153 L CA 0.582 55.445 54.840 0.038 0.000 0.866 153 L CB 0.387 42.483 42.059 0.061 0.000 1.047 153 L HN 0.177 nan 8.230 nan 0.000 0.468 154 E N -0.510 119.704 120.200 0.023 0.000 2.334 154 E HA 0.275 4.630 4.350 0.010 0.000 0.256 154 E C 0.530 177.137 176.600 0.012 0.000 0.958 154 E CA 0.034 56.445 56.400 0.018 0.000 0.821 154 E CB 1.180 30.890 29.700 0.017 0.000 1.269 154 E HN -0.102 nan 8.360 nan 0.000 0.413 155 T N -3.496 111.065 114.554 0.012 0.000 3.069 155 T HA 0.128 4.483 4.350 0.010 0.000 0.252 155 T C 0.618 175.320 174.700 0.003 0.000 1.053 155 T CA 0.060 62.166 62.100 0.010 0.000 0.964 155 T CB -0.175 68.702 68.868 0.015 0.000 1.005 155 T HN 0.461 nan 8.240 nan 0.000 0.532 156 T N -0.614 113.941 114.554 0.001 0.000 2.883 156 T HA 0.502 4.858 4.350 0.010 0.000 0.296 156 T C -0.693 174.004 174.700 -0.006 0.000 1.117 156 T CA -0.903 61.195 62.100 -0.004 0.000 1.006 156 T CB 1.236 70.103 68.868 -0.001 0.000 1.191 156 T HN 0.048 nan 8.240 nan 0.000 0.508 157 N N -0.012 118.681 118.700 -0.011 0.000 2.714 157 N HA -0.133 4.613 4.740 0.010 0.000 0.253 157 N C 0.396 175.894 175.510 -0.019 0.000 1.024 157 N CA 0.988 54.031 53.050 -0.012 0.000 0.726 157 N CB -1.383 37.103 38.487 -0.001 0.000 0.908 157 N HN 1.123 nan 8.380 nan 0.000 0.542 158 V N -2.690 117.204 119.914 -0.033 0.000 3.017 158 V HA 0.256 4.382 4.120 0.010 0.000 0.354 158 V C 0.814 176.861 176.094 -0.079 0.000 1.389 158 V CA -0.050 62.221 62.300 -0.049 0.000 1.163 158 V CB 0.616 32.416 31.823 -0.038 0.000 1.178 158 V HN 0.341 nan 8.190 nan 0.000 0.547 159 S N 1.433 117.086 115.700 -0.079 0.000 2.549 159 S HA 0.696 5.171 4.470 0.010 0.000 0.279 159 S C -0.420 174.087 174.600 -0.156 0.000 1.321 159 S CA -0.317 57.819 58.200 -0.106 0.000 1.054 159 S CB 1.203 64.352 63.200 -0.085 0.000 0.899 159 S HN 0.474 nan 8.310 nan 0.000 0.497 160 L N 3.366 124.445 121.223 -0.239 0.000 2.295 160 L HA 0.447 4.793 4.340 0.010 0.000 0.281 160 L C 0.325 176.988 176.870 -0.344 0.000 1.018 160 L CA -0.699 53.862 54.840 -0.466 0.000 0.841 160 L CB 1.117 42.572 42.059 -1.007 0.000 1.218 160 L HN 0.803 nan 8.230 nan 0.000 0.424 161 K N 0.960 121.261 120.400 -0.165 0.000 2.087 161 K HA 0.377 4.703 4.320 0.010 0.000 0.255 161 K C 0.206 176.903 176.600 0.163 0.000 0.988 161 K CA -0.712 55.576 56.287 0.003 0.000 0.915 161 K CB 1.632 34.150 32.500 0.031 0.000 1.043 161 K HN 0.250 nan 8.250 nan 0.000 0.457 162 E N 0.551 120.902 120.200 0.251 0.000 2.110 162 E HA -0.199 4.156 4.350 0.010 0.000 0.193 162 E C 1.779 178.581 176.600 0.335 0.000 0.988 162 E CA 2.090 58.712 56.400 0.370 0.000 0.804 162 E CB -0.127 29.747 29.700 0.291 0.000 0.745 162 E HN 0.781 nan 8.360 nan 0.000 0.458 163 S N 0.510 116.360 115.700 0.250 0.000 2.507 163 S HA -0.124 4.352 4.470 0.010 0.000 0.235 163 S C 1.134 175.879 174.600 0.242 0.000 0.988 163 S CA 0.854 59.194 58.200 0.234 0.000 0.944 163 S CB -0.085 63.221 63.200 0.175 0.000 0.762 163 S HN 0.078 nan 8.310 nan 0.000 0.526 164 D N 2.188 122.735 120.400 0.244 0.000 2.350 164 D HA 0.135 4.780 4.640 0.010 0.000 0.216 164 D C 1.994 178.428 176.300 0.224 0.000 0.968 164 D CA 0.946 55.073 54.000 0.211 0.000 0.894 164 D CB -0.394 40.475 40.800 0.115 0.000 0.909 164 D HN 0.591 nan 8.370 nan 0.000 0.520 165 A N -0.276 122.663 122.820 0.198 0.000 1.972 165 A HA -0.090 4.236 4.320 0.010 0.000 0.219 165 A C 0.367 177.700 177.584 -0.419 0.000 1.169 165 A CA 0.755 52.667 52.037 -0.208 0.000 0.635 165 A CB -0.191 18.597 19.000 -0.353 0.000 0.810 165 A HN 0.197 nan 8.150 nan 0.000 0.446 166 W N -0.823 120.529 121.300 0.086 0.000 2.739 166 W HA 0.534 5.200 4.660 0.009 0.000 0.331 166 W C -2.599 173.995 176.519 0.126 0.000 1.049 166 W CA -2.346 55.052 57.345 0.089 0.000 1.234 166 W CB 0.552 30.046 29.460 0.057 0.000 1.404 166 W HN -0.086 nan 8.180 nan 0.000 0.477 167 P HA 0.226 nan 4.420 nan 0.000 0.265 167 P C -0.487 176.973 177.300 0.266 0.000 1.193 167 P CA 0.053 63.383 63.100 0.382 0.000 0.765 167 P CB 0.600 32.474 31.700 0.291 0.000 0.823 168 A N 2.280 125.180 122.820 0.133 0.000 2.306 168 A HA 0.514 4.840 4.320 0.010 0.000 0.314 168 A C 0.036 177.616 177.584 -0.008 0.000 1.164 168 A CA -0.279 51.642 52.037 -0.193 0.000 0.822 168 A CB 0.436 18.992 19.000 -0.739 0.000 1.130 168 A HN 0.608 nan 8.150 nan 0.000 0.496 169 E N 1.906 122.063 120.200 -0.073 0.000 3.286 169 E HA 0.251 4.607 4.350 0.010 0.000 0.309 169 E C -2.864 173.694 176.600 -0.071 0.000 1.174 169 E CA -1.394 55.010 56.400 0.007 0.000 0.984 169 E CB 0.789 30.622 29.700 0.223 0.000 1.401 169 E HN 0.456 nan 8.360 nan 0.000 0.388 170 P HA -0.055 nan 4.420 nan 0.000 0.266 170 P C 0.388 177.674 177.300 -0.024 0.000 1.195 170 P CA 0.206 63.257 63.100 -0.080 0.000 0.768 170 P CB 0.876 32.524 31.700 -0.086 0.000 0.838 171 Q N 1.128 120.930 119.800 0.003 0.000 2.124 171 Q HA -0.133 4.213 4.340 0.010 0.000 0.202 171 Q C -0.022 176.004 176.000 0.044 0.000 0.977 171 Q CA 1.468 57.287 55.803 0.027 0.000 0.850 171 Q CB 0.202 28.965 28.738 0.043 0.000 0.901 171 Q HN 0.515 nan 8.270 nan 0.000 0.429 172 D N -2.645 117.811 120.400 0.094 0.000 2.450 172 D HA 0.265 4.911 4.640 0.010 0.000 0.238 172 D C 0.031 176.423 176.300 0.153 0.000 1.020 172 D CA 0.233 54.344 54.000 0.186 0.000 1.010 172 D CB 1.289 42.269 40.800 0.300 0.000 1.342 172 D HN 0.105 nan 8.370 nan 0.000 0.530 173 A N 0.326 123.290 122.820 0.240 0.000 1.933 173 A HA -0.237 4.089 4.320 0.010 0.000 0.218 173 A C 1.941 179.620 177.584 0.160 0.000 1.175 173 A CA 1.360 53.494 52.037 0.162 0.000 0.628 173 A CB -1.002 18.125 19.000 0.212 0.000 0.814 173 A HN 0.676 nan 8.150 nan 0.000 0.444 174 Y N 0.880 121.239 120.300 0.098 0.000 2.069 174 Y HA -0.239 4.317 4.550 0.009 0.000 0.278 174 Y C 2.430 178.356 175.900 0.042 0.000 1.175 174 Y CA 1.930 60.070 58.100 0.067 0.000 1.134 174 Y CB -0.792 37.706 38.460 0.063 0.000 0.965 174 Y HN 0.227 nan 8.280 nan 0.000 0.498 175 G N 0.022 108.887 108.800 0.108 0.000 2.418 175 G HA2 -0.276 3.690 3.960 0.010 0.000 0.217 175 G HA3 -0.276 3.690 3.960 0.010 0.000 0.217 175 G C 1.541 176.373 174.900 -0.113 0.000 1.158 175 G CA 1.006 46.090 45.100 -0.026 0.000 0.771 175 G HN 0.461 nan 8.290 nan 0.000 0.545 176 L N 0.519 121.706 121.223 -0.060 0.000 2.093 176 L HA 0.072 4.418 4.340 0.010 0.000 0.208 176 L C 2.497 179.339 176.870 -0.047 0.000 1.085 176 L CA 2.048 56.852 54.840 -0.060 0.000 0.755 176 L CB -0.455 41.589 42.059 -0.026 0.000 0.904 176 L HN 0.228 nan 8.230 nan 0.000 0.435 177 E N 0.013 120.179 120.200 -0.057 0.000 2.038 177 E HA -0.239 4.117 4.350 0.010 0.000 0.195 177 E C 2.027 178.607 176.600 -0.034 0.000 1.000 177 E CA 1.210 57.585 56.400 -0.042 0.000 0.803 177 E CB 0.031 29.695 29.700 -0.061 0.000 0.750 177 E HN 0.383 nan 8.360 nan 0.000 0.448 178 K N 0.683 121.001 120.400 -0.138 0.000 2.020 178 K HA -0.186 4.140 4.320 0.010 0.000 0.212 178 K C 2.307 178.914 176.600 0.012 0.000 1.050 178 K CA 0.803 57.053 56.287 -0.062 0.000 0.929 178 K CB -0.970 31.382 32.500 -0.248 0.000 0.714 178 K HN 0.180 nan 8.250 nan 0.000 0.443 179 L N 1.078 122.263 121.223 -0.063 0.000 2.012 179 L HA -0.120 4.226 4.340 0.010 0.000 0.210 179 L C 2.242 179.162 176.870 0.084 0.000 1.073 179 L CA 2.055 56.869 54.840 -0.043 0.000 0.748 179 L CB -0.952 41.001 42.059 -0.177 0.000 0.891 179 L HN 0.198 nan 8.230 nan 0.000 0.431 180 A N -2.089 120.785 122.820 0.091 0.000 1.933 180 A HA -0.191 4.134 4.320 0.010 0.000 0.218 180 A C 2.253 179.893 177.584 0.093 0.000 1.175 180 A CA 2.201 54.331 52.037 0.155 0.000 0.628 180 A CB -1.040 18.067 19.000 0.178 0.000 0.814 180 A HN 0.500 nan 8.150 nan 0.000 0.444 181 T N -0.194 114.369 114.554 0.015 0.000 2.904 181 T HA -0.075 4.281 4.350 0.010 0.000 0.267 181 T C 1.694 176.166 174.700 -0.380 0.000 1.059 181 T CA 1.319 63.255 62.100 -0.273 0.000 1.137 181 T CB -0.188 68.417 68.868 -0.438 0.000 0.879 181 T HN 0.632 nan 8.240 nan 0.000 0.467 182 E N 0.934 121.052 120.200 -0.137 0.000 2.058 182 E HA -0.171 4.184 4.350 0.010 0.000 0.194 182 E C 2.380 178.917 176.600 -0.106 0.000 0.997 182 E CA 0.960 57.317 56.400 -0.071 0.000 0.801 182 E CB -0.045 29.683 29.700 0.047 0.000 0.746 182 E HN 0.395 nan 8.360 nan 0.000 0.450 183 E N 0.638 120.817 120.200 -0.035 0.000 2.106 183 E HA -0.166 4.190 4.350 0.010 0.000 0.192 183 E C 2.182 178.733 176.600 -0.081 0.000 0.984 183 E CA 0.483 56.843 56.400 -0.066 0.000 0.806 183 E CB -0.252 29.492 29.700 0.074 0.000 0.750 183 E HN 0.157 nan 8.360 nan 0.000 0.458 184 L N 0.644 121.787 121.223 -0.132 0.000 2.017 184 L HA -0.156 4.189 4.340 0.010 0.000 0.208 184 L C 2.359 179.096 176.870 -0.222 0.000 1.073 184 L CA 1.602 56.313 54.840 -0.216 0.000 0.745 184 L CB -0.633 41.004 42.059 -0.703 0.000 0.894 184 L HN 0.085 nan 8.230 nan 0.000 0.432 185 C N -0.334 118.744 119.300 -0.369 0.000 2.432 185 C HA -0.156 4.310 4.460 0.010 0.000 0.277 185 C C 2.680 177.560 174.990 -0.185 0.000 1.249 185 C CA 1.063 59.870 59.018 -0.350 0.000 1.725 185 C CB -0.872 26.655 27.740 -0.355 0.000 2.028 185 C HN 0.515 nan 8.230 nan 0.000 0.477 186 K N -0.432 119.845 120.400 -0.205 0.000 2.057 186 K HA -0.144 4.182 4.320 0.010 0.000 0.207 186 K C 1.983 178.437 176.600 -0.243 0.000 1.049 186 K CA 1.242 57.386 56.287 -0.239 0.000 0.931 186 K CB -0.281 32.031 32.500 -0.315 0.000 0.714 186 K HN 0.614 nan 8.250 nan 0.000 0.440 187 H N -0.738 118.259 119.070 -0.122 0.000 2.357 187 H HA -0.100 4.462 4.556 0.009 0.000 0.301 187 H C 1.969 177.164 175.328 -0.221 0.000 1.082 187 H CA 1.372 57.322 56.048 -0.164 0.000 1.342 187 H CB -0.262 29.420 29.762 -0.133 0.000 1.389 187 H HN 0.216 nan 8.280 nan 0.000 0.511 188 Y N 1.207 121.414 120.300 -0.155 0.000 2.165 188 Y HA -0.211 4.345 4.550 0.010 0.000 0.286 188 Y C 2.655 178.465 175.900 -0.150 0.000 1.155 188 Y CA 1.553 59.581 58.100 -0.121 0.000 1.164 188 Y CB -0.525 37.877 38.460 -0.096 0.000 0.978 188 Y HN 0.290 nan 8.280 nan 0.000 0.513 189 N N -0.265 118.421 118.700 -0.023 0.000 2.142 189 N HA -0.171 4.575 4.740 0.010 0.000 0.186 189 N C 1.736 177.170 175.510 -0.126 0.000 1.023 189 N CA 1.041 54.054 53.050 -0.061 0.000 0.852 189 N CB -0.007 38.431 38.487 -0.081 0.000 0.998 189 N HN 0.246 nan 8.380 nan 0.000 0.424 190 K N 0.160 120.456 120.400 -0.174 0.000 2.026 190 K HA -0.110 4.215 4.320 0.010 0.000 0.208 190 K C 1.172 177.599 176.600 -0.287 0.000 1.048 190 K CA 1.458 57.628 56.287 -0.194 0.000 0.929 190 K CB 0.028 32.429 32.500 -0.166 0.000 0.713 190 K HN 0.243 nan 8.250 nan 0.000 0.439 191 D N -0.516 119.570 120.400 -0.524 0.000 2.162 191 D HA -0.056 4.589 4.640 0.010 0.000 0.203 191 D C 1.169 177.000 176.300 -0.782 0.000 0.967 191 D CA 1.136 54.622 54.000 -0.857 0.000 0.840 191 D CB 0.151 39.999 40.800 -1.586 0.000 0.972 191 D HN 0.149 nan 8.370 nan 0.000 0.482 192 F N -1.463 118.391 119.950 -0.160 0.000 2.767 192 F HA 0.358 4.891 4.527 0.010 0.000 0.323 192 F C 1.747 177.497 175.800 -0.084 0.000 1.091 192 F CA 0.022 57.939 58.000 -0.138 0.000 1.192 192 F CB 0.321 39.210 39.000 -0.185 0.000 1.056 192 F HN -0.013 nan 8.300 nan 0.000 0.571 193 G N 1.682 110.507 108.800 0.041 0.000 2.162 193 G HA2 -0.335 3.631 3.960 0.010 0.000 0.260 193 G HA3 -0.335 3.631 3.960 0.010 0.000 0.260 193 G C 0.344 175.269 174.900 0.041 0.000 0.976 193 G CA 0.204 45.320 45.100 0.026 0.000 0.655 193 G HN 0.445 nan 8.290 nan 0.000 0.533 194 I N 0.997 121.609 120.570 0.070 0.000 2.533 194 I HA 0.310 4.486 4.170 0.010 0.000 0.284 194 I C -0.072 176.051 176.117 0.011 0.000 1.109 194 I CA -0.549 60.778 61.300 0.044 0.000 1.412 194 I CB 0.428 38.463 38.000 0.058 0.000 1.396 194 I HN -0.008 nan 8.210 nan 0.000 0.543 195 E N 7.472 127.672 120.200 0.000 0.000 2.070 195 E HA 0.171 4.527 4.350 0.010 0.000 0.282 195 E C -0.865 175.737 176.600 0.002 0.000 1.104 195 E CA -0.142 56.254 56.400 -0.006 0.000 0.876 195 E CB 0.748 30.447 29.700 -0.002 0.000 1.055 195 E HN 0.554 nan 8.360 nan 0.000 0.401 196 C N 4.015 123.312 119.300 -0.005 0.000 2.365 196 C HA 0.497 4.963 4.460 0.010 0.000 0.351 196 C C 0.426 175.438 174.990 0.037 0.000 1.240 196 C CA -0.826 58.204 59.018 0.021 0.000 2.062 196 C CB 0.354 28.062 27.740 -0.052 0.000 2.387 196 C HN 0.435 nan 8.230 nan 0.000 0.537 197 R N 2.668 123.216 120.500 0.081 0.000 2.532 197 R HA 0.641 4.986 4.340 0.010 0.000 0.297 197 R C -1.498 174.828 176.300 0.044 0.000 0.984 197 R CA -0.433 55.752 56.100 0.142 0.000 0.884 197 R CB 1.425 31.884 30.300 0.265 0.000 1.182 197 R HN 0.698 nan 8.270 nan 0.000 0.442 198 I N 1.149 121.757 120.570 0.063 0.000 2.439 198 I HA 0.394 4.569 4.170 0.010 0.000 0.285 198 I C 0.410 176.548 176.117 0.035 0.000 1.021 198 I CA -0.688 60.566 61.300 -0.077 0.000 1.091 198 I CB 2.398 40.398 38.000 -0.001 0.000 1.242 198 I HN 0.577 nan 8.210 nan 0.000 0.439 199 G N 5.378 114.130 108.800 -0.079 0.000 2.417 199 G HA2 0.576 4.542 3.960 0.010 0.000 0.320 199 G HA3 0.576 4.542 3.960 0.010 0.000 0.320 199 G C -0.527 174.322 174.900 -0.084 0.000 1.204 199 G CA -0.688 44.523 45.100 0.185 0.000 0.923 199 G HN 0.514 nan 8.290 nan 0.000 0.466 200 R N 2.010 122.573 120.500 0.106 0.000 2.205 200 R HA 0.237 4.583 4.340 0.010 0.000 0.342 200 R C -0.775 175.722 176.300 0.328 0.000 1.058 200 R CA -0.487 55.656 56.100 0.072 0.000 0.904 200 R CB 0.766 31.140 30.300 0.123 0.000 1.089 200 R HN 0.327 nan 8.270 nan 0.000 0.471 201 F N 2.533 122.572 119.950 0.149 0.000 2.443 201 F HA 0.151 4.684 4.527 0.009 0.000 0.353 201 F C 1.215 177.101 175.800 0.143 0.000 1.101 201 F CA -0.557 57.564 58.000 0.201 0.000 1.226 201 F CB 0.558 39.647 39.000 0.148 0.000 1.140 201 F HN 0.294 nan 8.300 nan 0.000 0.557 202 H N 2.964 122.228 119.070 0.324 0.000 2.623 202 H HA 0.069 4.631 4.556 0.009 0.000 0.299 202 H C 0.106 175.546 175.328 0.187 0.000 1.052 202 H CA -0.746 55.423 56.048 0.203 0.000 1.231 202 H CB 0.770 30.605 29.762 0.122 0.000 1.389 202 H HN 0.506 nan 8.280 nan 0.000 0.469 203 N N 3.164 122.026 118.700 0.271 0.000 2.724 203 N HA -0.193 4.553 4.740 0.010 0.000 0.293 203 N C -0.394 175.364 175.510 0.413 0.000 1.090 203 N CA 0.158 53.399 53.050 0.317 0.000 0.793 203 N CB -0.503 38.164 38.487 0.300 0.000 0.958 203 N HN 0.476 nan 8.380 nan 0.000 0.575 204 I N 3.563 124.317 120.570 0.307 0.000 2.496 204 I HA 0.092 4.267 4.170 0.010 0.000 0.285 204 I C 0.803 177.161 176.117 0.403 0.000 1.080 204 I CA -0.144 61.288 61.300 0.219 0.000 1.404 204 I CB -0.421 37.539 38.000 -0.066 0.000 1.403 204 I HN 0.306 nan 8.210 nan 0.000 0.539 205 Y N 3.151 123.563 120.300 0.188 0.000 2.605 205 Y HA 0.938 5.494 4.550 0.010 0.000 0.343 205 Y C -0.045 175.866 175.900 0.019 0.000 1.036 205 Y CA -1.210 56.940 58.100 0.084 0.000 1.065 205 Y CB 1.710 40.187 38.460 0.029 0.000 1.288 205 Y HN 0.880 nan 8.280 nan 0.000 0.481 206 G N 0.203 108.896 108.800 -0.179 0.000 2.368 206 G HA2 0.312 4.278 3.960 0.010 0.000 0.302 206 G HA3 0.312 4.278 3.960 0.010 0.000 0.302 206 G C -3.519 171.101 174.900 -0.466 0.000 1.329 206 G CA -1.301 43.605 45.100 -0.324 0.000 0.935 206 G HN 0.529 nan 8.290 nan 0.000 0.590 207 P HA 0.410 nan 4.420 nan 0.000 0.265 207 P C 0.249 176.822 177.300 -1.213 0.000 1.187 207 P CA 0.686 62.972 63.100 -1.358 0.000 0.766 207 P CB -0.027 30.950 31.700 -1.205 0.000 0.820 208 F N -1.110 117.615 119.950 -2.042 0.000 2.517 208 F HA -0.164 4.368 4.527 0.009 0.000 0.434 208 F C 1.200 176.725 175.800 -0.458 0.000 0.564 208 F CA 1.005 58.437 58.000 -0.947 0.000 1.414 208 F CB -2.657 36.214 39.000 -0.215 0.000 2.009 208 F HN 0.430 nan 8.300 nan 0.000 0.274 209 G N 1.246 109.588 108.800 -0.763 0.000 2.491 209 G HA2 0.367 4.332 3.960 0.010 0.000 0.242 209 G HA3 0.367 4.332 3.960 0.010 0.000 0.242 209 G C 0.307 175.137 174.900 -0.116 0.000 1.266 209 G CA 0.423 44.907 45.100 -1.027 0.000 0.844 209 G HN 0.174 nan 8.290 nan 0.000 0.571 210 T N 2.544 117.064 114.554 -0.058 0.000 2.934 210 T HA 0.058 4.414 4.350 0.010 0.000 0.306 210 T C 0.871 175.627 174.700 0.093 0.000 1.042 210 T CA 0.607 62.734 62.100 0.045 0.000 1.145 210 T CB 0.370 69.222 68.868 -0.027 0.000 0.982 210 T HN 0.753 nan 8.240 nan 0.000 0.544 211 W N 3.241 124.539 121.300 -0.002 0.000 2.534 211 W HA 0.328 4.993 4.660 0.008 0.000 0.339 211 W C -0.083 176.349 176.519 -0.145 0.000 0.961 211 W CA -0.713 56.602 57.345 -0.050 0.000 1.545 211 W CB 0.046 29.511 29.460 0.009 0.000 1.104 211 W HN 0.659 nan 8.180 nan 0.000 0.538 212 K N -0.821 119.159 120.400 -0.701 0.000 2.548 212 K HA 0.639 4.965 4.320 0.010 0.000 0.282 212 K C 0.539 176.860 176.600 -0.464 0.000 1.006 212 K CA -0.380 55.496 56.287 -0.686 0.000 0.892 212 K CB 1.505 33.243 32.500 -1.271 0.000 1.499 212 K HN -0.034 nan 8.250 nan 0.000 0.433 213 G N -0.987 107.625 108.800 -0.313 0.000 2.213 213 G HA2 0.022 3.987 3.960 0.010 0.000 0.226 213 G HA3 0.022 3.987 3.960 0.010 0.000 0.226 213 G C 0.815 175.660 174.900 -0.091 0.000 0.992 213 G CA 0.457 45.439 45.100 -0.197 0.000 0.632 213 G HN 1.821 nan 8.290 nan 0.000 0.511 214 G N -0.833 107.931 108.800 -0.059 0.000 2.352 214 G HA2 -0.188 3.778 3.960 0.010 0.000 0.204 214 G HA3 -0.188 3.778 3.960 0.010 0.000 0.204 214 G C 0.863 175.807 174.900 0.073 0.000 1.004 214 G CA 0.802 45.931 45.100 0.049 0.000 0.648 214 G HN 0.826 nan 8.290 nan 0.000 0.491 215 R N 1.281 121.765 120.500 -0.026 0.000 2.317 215 R HA 0.171 4.516 4.340 0.010 0.000 0.208 215 R C 0.849 177.145 176.300 -0.008 0.000 0.914 215 R CA 0.551 56.622 56.100 -0.048 0.000 1.060 215 R CB 0.099 30.266 30.300 -0.221 0.000 1.015 215 R HN 0.662 nan 8.270 nan 0.000 0.498 216 E N 1.211 121.401 120.200 -0.017 0.000 2.390 216 E HA 0.256 4.612 4.350 0.010 0.000 0.261 216 E C -0.510 176.105 176.600 0.026 0.000 1.076 216 E CA -0.098 56.297 56.400 -0.010 0.000 0.905 216 E CB 0.991 30.673 29.700 -0.029 0.000 0.984 216 E HN -0.002 nan 8.360 nan 0.000 0.427 217 A N 1.608 124.443 122.820 0.026 0.000 2.239 217 A HA 0.580 4.906 4.320 0.010 0.000 0.303 217 A C 1.171 178.719 177.584 -0.060 0.000 1.114 217 A CA 0.094 52.153 52.037 0.036 0.000 0.871 217 A CB 0.449 19.506 19.000 0.096 0.000 1.201 217 A HN 0.801 nan 8.150 nan 0.000 0.506 218 A N -0.397 122.347 122.820 -0.126 0.000 1.902 218 A HA 0.046 4.371 4.320 0.010 0.000 0.217 218 A C -0.364 176.845 177.584 -0.626 0.000 1.181 218 A CA 2.029 53.803 52.037 -0.438 0.000 0.623 218 A CB -1.759 16.913 19.000 -0.545 0.000 0.818 218 A HN 0.560 nan 8.150 nan 0.000 0.443 219 P HA -0.145 nan 4.420 nan 0.000 0.215 219 P C 1.770 178.975 177.300 -0.159 0.000 1.157 219 P CA 2.098 64.862 63.100 -0.560 0.000 0.868 219 P CB -0.103 31.203 31.700 -0.657 0.000 0.788 220 A N -0.157 122.628 122.820 -0.058 0.000 1.898 220 A HA -0.055 4.270 4.320 0.010 0.000 0.216 220 A C 2.330 179.979 177.584 0.109 0.000 1.181 220 A CA 1.955 54.038 52.037 0.078 0.000 0.620 220 A CB -1.634 17.442 19.000 0.127 0.000 0.819 220 A HN 0.169 nan 8.150 nan 0.000 0.442 221 A N -0.843 122.010 122.820 0.054 0.000 1.908 221 A HA -0.066 4.259 4.320 0.010 0.000 0.218 221 A C 1.926 179.651 177.584 0.235 0.000 1.181 221 A CA 1.763 53.846 52.037 0.076 0.000 0.627 221 A CB -0.741 18.245 19.000 -0.024 0.000 0.818 221 A HN 0.437 nan 8.150 nan 0.000 0.445 222 F N -0.236 119.715 119.950 0.001 0.000 2.146 222 F HA -0.134 4.399 4.527 0.010 0.000 0.298 222 F C 2.775 178.712 175.800 0.229 0.000 1.096 222 F CA 0.138 58.256 58.000 0.197 0.000 1.275 222 F CB -1.447 37.667 39.000 0.191 0.000 1.008 222 F HN 0.262 nan 8.300 nan 0.000 0.480 223 C N -0.202 119.295 119.300 0.327 0.000 2.413 223 C HA -0.187 4.279 4.460 0.010 0.000 0.276 223 C C 2.952 177.965 174.990 0.039 0.000 1.236 223 C CA 1.005 60.152 59.018 0.215 0.000 1.735 223 C CB -1.061 26.743 27.740 0.106 0.000 2.031 223 C HN 0.406 nan 8.230 nan 0.000 0.474 224 R N 0.954 121.491 120.500 0.061 0.000 2.073 224 R HA -0.149 4.197 4.340 0.010 0.000 0.234 224 R C 2.210 178.549 176.300 0.065 0.000 1.134 224 R CA 1.600 57.733 56.100 0.054 0.000 0.952 224 R CB -0.205 30.191 30.300 0.160 0.000 0.850 224 R HN 0.524 nan 8.270 nan 0.000 0.433 225 K N -0.369 120.056 120.400 0.042 0.000 2.097 225 K HA -0.044 4.282 4.320 0.010 0.000 0.205 225 K C 2.016 178.665 176.600 0.082 0.000 1.050 225 K CA 1.185 57.420 56.287 -0.086 0.000 0.938 225 K CB -0.077 32.107 32.500 -0.526 0.000 0.718 225 K HN 0.203 nan 8.250 nan 0.000 0.442 226 A N 1.287 124.297 122.820 0.315 0.000 1.972 226 A HA -0.216 4.110 4.320 0.010 0.000 0.219 226 A C 1.761 179.464 177.584 0.197 0.000 1.169 226 A CA 1.383 53.630 52.037 0.351 0.000 0.635 226 A CB -0.304 18.922 19.000 0.377 0.000 0.810 226 A HN 0.346 nan 8.150 nan 0.000 0.446 227 Q N -1.128 118.730 119.800 0.096 0.000 2.392 227 Q HA 0.022 4.368 4.340 0.010 0.000 0.203 227 Q C 1.130 177.149 176.000 0.032 0.000 0.917 227 Q CA 1.142 56.958 55.803 0.021 0.000 0.939 227 Q CB 0.205 28.854 28.738 -0.148 0.000 1.063 227 Q HN 0.799 nan 8.270 nan 0.000 0.516 228 T N -4.483 110.102 114.554 0.053 0.000 3.192 228 T HA 0.246 4.602 4.350 0.010 0.000 0.295 228 T C 0.440 175.156 174.700 0.027 0.000 0.947 228 T CA -0.413 61.715 62.100 0.047 0.000 0.916 228 T CB 0.543 69.477 68.868 0.111 0.000 1.169 228 T HN -0.150 nan 8.240 nan 0.000 0.540 229 S N 1.932 117.650 115.700 0.029 0.000 2.610 229 S HA 0.498 4.973 4.470 0.010 0.000 0.273 229 S C 1.399 176.009 174.600 0.017 0.000 1.274 229 S CA -0.127 58.079 58.200 0.010 0.000 1.023 229 S CB 1.626 64.838 63.200 0.020 0.000 0.962 229 S HN 0.621 nan 8.310 nan 0.000 0.523 230 T N -1.260 113.296 114.554 0.003 0.000 3.071 230 T HA 0.152 4.507 4.350 0.010 0.000 0.239 230 T C 0.293 174.993 174.700 -0.000 0.000 0.997 230 T CA 0.143 62.243 62.100 0.001 0.000 1.134 230 T CB -0.132 68.731 68.868 -0.008 0.000 0.928 230 T HN 0.423 nan 8.240 nan 0.000 0.453 231 D N 1.511 121.907 120.400 -0.008 0.000 2.455 231 D HA 0.220 4.866 4.640 0.010 0.000 0.228 231 D C 0.853 177.146 176.300 -0.012 0.000 1.070 231 D CA 0.202 54.192 54.000 -0.016 0.000 0.881 231 D CB 0.831 41.612 40.800 -0.033 0.000 1.087 231 D HN 0.601 nan 8.370 nan 0.000 0.498 232 R N -0.655 119.845 120.500 0.000 0.000 2.634 232 R HA 0.352 4.698 4.340 0.010 0.000 0.263 232 R C -1.691 174.646 176.300 0.061 0.000 1.060 232 R CA -0.797 55.316 56.100 0.023 0.000 0.898 232 R CB 0.478 30.768 30.300 -0.017 0.000 1.253 232 R HN -0.158 nan 8.270 nan 0.000 0.461 233 F N 2.375 122.270 119.950 -0.091 0.000 2.375 233 F HA 0.307 4.839 4.527 0.009 0.000 0.362 233 F C -0.053 175.646 175.800 -0.168 0.000 1.129 233 F CA -0.320 57.591 58.000 -0.148 0.000 1.154 233 F CB 1.101 39.977 39.000 -0.206 0.000 1.205 233 F HN 0.524 nan 8.300 nan 0.000 0.513 234 E N 7.167 127.132 120.200 -0.391 0.000 2.344 234 E HA 0.163 4.519 4.350 0.010 0.000 0.270 234 E C -0.478 175.831 176.600 -0.486 0.000 1.021 234 E CA -0.069 56.151 56.400 -0.300 0.000 0.887 234 E CB 1.160 30.733 29.700 -0.210 0.000 0.997 234 E HN 0.644 nan 8.360 nan 0.000 0.429 235 M N 3.988 123.432 119.600 -0.259 0.000 2.326 235 M HA 0.240 4.725 4.480 0.010 0.000 0.292 235 M C -1.654 174.726 176.300 0.134 0.000 1.081 235 M CA -0.788 54.428 55.300 -0.140 0.000 0.919 235 M CB 1.199 33.773 32.600 -0.044 0.000 1.634 235 M HN 0.463 nan 8.290 nan 0.000 0.451 236 W N 3.907 125.270 121.300 0.104 0.000 2.251 236 W HA 0.511 5.176 4.660 0.010 0.000 0.327 236 W C 0.807 177.420 176.519 0.157 0.000 1.361 236 W CA 0.830 58.240 57.345 0.109 0.000 1.234 236 W CB -0.626 28.899 29.460 0.109 0.000 1.212 236 W HN 0.934 nan 8.180 nan 0.000 0.557 237 G N 3.437 112.438 108.800 0.335 0.000 2.795 237 G HA2 -0.255 3.711 3.960 0.010 0.000 0.664 237 G HA3 -0.255 3.711 3.960 0.010 0.000 0.664 237 G C 0.320 175.348 174.900 0.214 0.000 1.381 237 G CA -0.102 45.135 45.100 0.229 0.000 0.853 237 G HN 0.553 nan 8.290 nan 0.000 0.545 238 D N -0.429 119.998 120.400 0.045 0.000 2.363 238 D HA 0.325 4.971 4.640 0.010 0.000 0.226 238 D C 1.958 178.088 176.300 -0.283 0.000 1.020 238 D CA 1.405 55.260 54.000 -0.242 0.000 0.892 238 D CB -0.460 40.234 40.800 -0.177 0.000 0.900 238 D HN 2.290 nan 8.370 nan 0.000 0.531 239 G N 0.276 109.144 108.800 0.112 0.000 2.184 239 G HA2 -0.317 3.649 3.960 0.010 0.000 0.264 239 G HA3 -0.317 3.649 3.960 0.010 0.000 0.264 239 G C 0.945 175.927 174.900 0.137 0.000 0.975 239 G CA 0.509 45.750 45.100 0.236 0.000 0.642 239 G HN 0.445 nan 8.290 nan 0.000 0.536 240 L N 1.227 122.486 121.223 0.061 0.000 2.446 240 L HA 0.143 4.489 4.340 0.010 0.000 0.219 240 L C 1.938 178.847 176.870 0.064 0.000 1.116 240 L CA 0.603 55.472 54.840 0.048 0.000 0.844 240 L CB -0.351 41.715 42.059 0.012 0.000 0.970 240 L HN 0.608 nan 8.230 nan 0.000 0.457 241 Q N 2.282 122.133 119.800 0.086 0.000 2.395 241 Q HA 0.101 4.447 4.340 0.010 0.000 0.271 241 Q C -0.234 175.816 176.000 0.083 0.000 1.026 241 Q CA 0.332 56.184 55.803 0.082 0.000 0.900 241 Q CB 0.623 29.422 28.738 0.103 0.000 1.266 241 Q HN 0.188 nan 8.270 nan 0.000 0.430 242 T N 0.539 115.119 114.554 0.044 0.000 2.924 242 T HA 0.904 5.260 4.350 0.010 0.000 0.291 242 T C -0.297 174.374 174.700 -0.048 0.000 1.045 242 T CA -1.073 61.037 62.100 0.017 0.000 1.015 242 T CB 2.128 70.997 68.868 0.002 0.000 1.103 242 T HN 0.587 nan 8.240 nan 0.000 0.496 243 R N 0.213 120.628 120.500 -0.142 0.000 2.716 243 R HA 0.681 5.027 4.340 0.010 0.000 0.271 243 R C -1.025 174.993 176.300 -0.470 0.000 1.028 243 R CA -0.718 55.158 56.100 -0.374 0.000 0.883 243 R CB 1.676 31.536 30.300 -0.734 0.000 1.250 243 R HN 1.040 nan 8.270 nan 0.000 0.465 244 S N 0.046 115.444 115.700 -0.504 0.000 2.607 244 S HA 0.868 5.344 4.470 0.010 0.000 0.303 244 S C -0.795 173.453 174.600 -0.587 0.000 1.086 244 S CA -0.612 57.346 58.200 -0.403 0.000 0.995 244 S CB 1.380 64.494 63.200 -0.144 0.000 1.084 244 S HN 0.314 nan 8.310 nan 0.000 0.507 245 F N -0.130 119.885 119.950 0.108 0.000 2.565 245 F HA 0.553 5.085 4.527 0.009 0.000 0.313 245 F C 0.101 176.136 175.800 0.392 0.000 1.091 245 F CA -0.631 57.494 58.000 0.207 0.000 0.915 245 F CB 2.594 41.589 39.000 -0.008 0.000 1.208 245 F HN 0.537 nan 8.300 nan 0.000 0.453 246 T N 3.014 117.926 114.554 0.596 0.000 2.786 246 T HA 0.323 4.679 4.350 0.010 0.000 0.283 246 T C -0.836 173.876 174.700 0.020 0.000 0.992 246 T CA -0.408 61.878 62.100 0.309 0.000 0.954 246 T CB 0.609 69.571 68.868 0.158 0.000 0.934 246 T HN 0.354 nan 8.240 nan 0.000 0.440 247 F N 3.911 123.683 119.950 -0.295 0.000 2.529 247 F HA 0.233 4.765 4.527 0.010 0.000 0.365 247 F C 1.404 176.927 175.800 -0.462 0.000 1.102 247 F CA -1.219 56.343 58.000 -0.730 0.000 1.271 247 F CB 0.374 39.091 39.000 -0.472 0.000 1.120 247 F HN 0.529 nan 8.300 nan 0.000 0.579 248 I N 3.682 123.466 120.570 -1.310 0.000 2.145 248 I HA -0.327 3.849 4.170 0.010 0.000 0.244 248 I C 1.738 177.383 176.117 -0.788 0.000 1.075 248 I CA 1.891 62.551 61.300 -1.066 0.000 1.332 248 I CB -0.616 36.611 38.000 -1.289 0.000 1.033 248 I HN 0.703 nan 8.210 nan 0.000 0.410 249 D N 0.463 120.433 120.400 -0.718 0.000 2.149 249 D HA -0.189 4.457 4.640 0.010 0.000 0.198 249 D C 2.161 178.461 176.300 0.001 0.000 0.990 249 D CA 1.475 55.371 54.000 -0.173 0.000 0.839 249 D CB -0.285 40.634 40.800 0.198 0.000 0.948 249 D HN 0.562 nan 8.370 nan 0.000 0.460 250 E N -0.154 120.117 120.200 0.118 0.000 2.107 250 E HA -0.127 4.229 4.350 0.010 0.000 0.191 250 E C 2.170 178.861 176.600 0.152 0.000 0.982 250 E CA 0.507 57.063 56.400 0.259 0.000 0.809 250 E CB -0.201 29.681 29.700 0.305 0.000 0.756 250 E HN 0.285 nan 8.360 nan 0.000 0.459 251 C N 0.822 120.064 119.300 -0.096 0.000 2.413 251 C HA -0.150 4.315 4.460 0.010 0.000 0.277 251 C C 2.728 177.569 174.990 -0.249 0.000 1.228 251 C CA 0.879 59.748 59.018 -0.247 0.000 1.731 251 C CB -0.870 26.528 27.740 -0.569 0.000 2.042 251 C HN 0.195 nan 8.230 nan 0.000 0.468 252 V N 0.894 120.627 119.914 -0.302 0.000 2.282 252 V HA -0.211 3.915 4.120 0.010 0.000 0.249 252 V C 2.583 178.536 176.094 -0.234 0.000 1.057 252 V CA 2.614 64.742 62.300 -0.288 0.000 1.032 252 V CB -0.984 30.677 31.823 -0.271 0.000 0.645 252 V HN 0.645 nan 8.190 nan 0.000 0.447 253 E N 0.863 120.961 120.200 -0.170 0.000 2.077 253 E HA -0.126 4.230 4.350 0.010 0.000 0.193 253 E C 2.212 178.515 176.600 -0.496 0.000 0.989 253 E CA 1.632 57.870 56.400 -0.270 0.000 0.800 253 E CB -0.887 28.710 29.700 -0.172 0.000 0.746 253 E HN 0.482 nan 8.360 nan 0.000 0.452 254 G N -0.080 108.489 108.800 -0.386 0.000 2.422 254 G HA2 -0.220 3.746 3.960 0.010 0.000 0.218 254 G HA3 -0.220 3.746 3.960 0.010 0.000 0.218 254 G C 1.738 176.593 174.900 -0.075 0.000 1.146 254 G CA 0.998 45.952 45.100 -0.244 0.000 0.769 254 G HN 0.262 nan 8.290 nan 0.000 0.547 255 V N 0.944 120.793 119.914 -0.108 0.000 2.343 255 V HA -0.117 4.009 4.120 0.010 0.000 0.247 255 V C 2.917 178.913 176.094 -0.164 0.000 1.051 255 V CA 1.476 63.636 62.300 -0.234 0.000 1.036 255 V CB -0.372 31.146 31.823 -0.508 0.000 0.654 255 V HN 0.354 nan 8.190 nan 0.000 0.451 256 L N -0.673 120.449 121.223 -0.167 0.000 2.056 256 L HA -0.150 4.196 4.340 0.010 0.000 0.207 256 L C 2.741 179.713 176.870 0.169 0.000 1.078 256 L CA 1.629 56.473 54.840 0.007 0.000 0.749 256 L CB -0.631 41.400 42.059 -0.047 0.000 0.901 256 L HN 0.222 nan 8.230 nan 0.000 0.433 257 R N -0.344 120.130 120.500 -0.044 0.000 2.092 257 R HA -0.137 4.209 4.340 0.010 0.000 0.231 257 R C 2.200 178.556 176.300 0.094 0.000 1.119 257 R CA 0.941 57.020 56.100 -0.036 0.000 0.970 257 R CB -0.391 29.746 30.300 -0.270 0.000 0.864 257 R HN 0.160 nan 8.270 nan 0.000 0.440 258 L N 0.644 121.942 121.223 0.126 0.000 2.027 258 L HA -0.121 4.225 4.340 0.010 0.000 0.206 258 L C 1.859 178.908 176.870 0.297 0.000 1.074 258 L CA 1.969 56.950 54.840 0.236 0.000 0.745 258 L CB -0.631 41.610 42.059 0.304 0.000 0.898 258 L HN 0.056 nan 8.230 nan 0.000 0.433 259 T N 0.269 115.021 114.554 0.329 0.000 2.821 259 T HA -0.174 4.182 4.350 0.010 0.000 0.267 259 T C 1.621 176.587 174.700 0.444 0.000 1.046 259 T CA 1.666 64.001 62.100 0.391 0.000 1.139 259 T CB -0.215 68.868 68.868 0.358 0.000 0.871 259 T HN 0.552 nan 8.240 nan 0.000 0.454 260 K N 2.022 122.720 120.400 0.497 0.000 2.418 260 K HA 0.119 4.445 4.320 0.010 0.000 0.195 260 K C 1.350 178.086 176.600 0.226 0.000 1.035 260 K CA 0.194 56.713 56.287 0.387 0.000 1.003 260 K CB -0.060 32.567 32.500 0.212 0.000 0.793 260 K HN 0.344 nan 8.250 nan 0.000 0.494 261 S N 0.812 116.641 115.700 0.216 0.000 2.626 261 S HA 0.023 4.498 4.470 0.010 0.000 0.257 261 S C 0.274 174.984 174.600 0.183 0.000 1.288 261 S CA -0.351 57.955 58.200 0.178 0.000 0.980 261 S CB 0.752 64.075 63.200 0.205 0.000 0.975 261 S HN 0.179 nan 8.310 nan 0.000 0.577 262 D N -0.251 120.252 120.400 0.172 0.000 2.388 262 D HA 0.230 4.875 4.640 0.010 0.000 0.221 262 D C -0.799 175.605 176.300 0.173 0.000 1.133 262 D CA 0.057 54.144 54.000 0.144 0.000 0.831 262 D CB -0.192 40.671 40.800 0.104 0.000 0.962 262 D HN 0.461 nan 8.370 nan 0.000 0.502 263 F N 1.294 121.293 119.950 0.081 0.000 2.421 263 F HA 0.219 4.751 4.527 0.009 0.000 0.358 263 F C 1.361 177.208 175.800 0.078 0.000 1.115 263 F CA -0.372 57.675 58.000 0.079 0.000 1.160 263 F CB 0.681 39.737 39.000 0.094 0.000 1.123 263 F HN -0.323 nan 8.300 nan 0.000 0.508 264 R N 2.245 122.436 120.500 -0.514 0.000 2.334 264 R HA 0.123 4.469 4.340 0.010 0.000 0.212 264 R C -0.114 175.989 176.300 -0.328 0.000 0.897 264 R CA 0.042 55.964 56.100 -0.297 0.000 1.056 264 R CB 0.268 30.425 30.300 -0.238 0.000 1.046 264 R HN 0.516 nan 8.270 nan 0.000 0.513 265 E N 0.732 120.568 120.200 -0.607 0.000 2.250 265 E HA 0.279 4.635 4.350 0.010 0.000 0.265 265 E C -2.498 174.182 176.600 0.134 0.000 1.033 265 E CA -2.818 53.438 56.400 -0.241 0.000 0.888 265 E CB 0.357 29.884 29.700 -0.287 0.000 1.151 265 E HN -0.179 nan 8.360 nan 0.000 0.412 266 P HA 0.042 nan 4.420 nan 0.000 0.268 266 P C -0.671 176.817 177.300 0.314 0.000 1.205 266 P CA 0.031 63.249 63.100 0.196 0.000 0.771 266 P CB 0.604 32.380 31.700 0.126 0.000 0.858 267 V N 3.799 123.894 119.914 0.301 0.000 2.789 267 V HA 0.352 4.478 4.120 0.010 0.000 0.311 267 V C -0.707 175.566 176.094 0.298 0.000 1.073 267 V CA -0.990 61.485 62.300 0.293 0.000 0.921 267 V CB 1.871 33.853 31.823 0.265 0.000 1.009 267 V HN 0.379 nan 8.190 nan 0.000 0.426 268 N N 6.043 124.924 118.700 0.303 0.000 2.454 268 N HA 0.224 4.970 4.740 0.010 0.000 0.260 268 N C -0.612 175.091 175.510 0.323 0.000 1.218 268 N CA 0.149 53.413 53.050 0.358 0.000 0.904 268 N CB 0.706 39.344 38.487 0.253 0.000 1.065 268 N HN 0.483 nan 8.380 nan 0.000 0.462 269 I N 1.625 122.457 120.570 0.437 0.000 2.428 269 I HA 0.436 4.612 4.170 0.010 0.000 0.279 269 I C 0.717 177.044 176.117 0.351 0.000 1.040 269 I CA -0.508 61.041 61.300 0.416 0.000 1.171 269 I CB 0.376 38.700 38.000 0.540 0.000 1.312 269 I HN 0.423 nan 8.210 nan 0.000 0.470 270 G N 2.856 111.744 108.800 0.146 0.000 2.733 270 G HA2 0.283 4.249 3.960 0.010 0.000 0.297 270 G HA3 0.283 4.249 3.960 0.010 0.000 0.297 270 G C -0.918 173.942 174.900 -0.066 0.000 1.452 270 G CA -0.531 44.586 45.100 0.027 0.000 0.940 270 G HN 0.368 nan 8.290 nan 0.000 0.547 271 S N -0.213 115.483 115.700 -0.007 0.000 2.558 271 S HA 0.192 4.667 4.470 0.010 0.000 0.291 271 S C 0.967 175.508 174.600 -0.098 0.000 1.306 271 S CA 0.741 58.923 58.200 -0.030 0.000 1.056 271 S CB 0.558 63.794 63.200 0.060 0.000 0.836 271 S HN 0.720 nan 8.310 nan 0.000 0.504 272 D N 2.181 122.522 120.400 -0.098 0.000 2.463 272 D HA 0.094 4.739 4.640 0.010 0.000 0.224 272 D C 0.155 176.416 176.300 -0.066 0.000 1.174 272 D CA -0.206 53.733 54.000 -0.102 0.000 0.829 272 D CB -0.160 40.576 40.800 -0.107 0.000 0.993 272 D HN 0.632 nan 8.370 nan 0.000 0.497 273 E N 1.059 121.235 120.200 -0.040 0.000 1.941 273 E HA 0.116 4.472 4.350 0.010 0.000 0.275 273 E C -0.613 175.978 176.600 -0.016 0.000 1.113 273 E CA -0.388 56.003 56.400 -0.016 0.000 0.878 273 E CB 0.390 30.096 29.700 0.011 0.000 1.070 273 E HN 0.230 nan 8.360 nan 0.000 0.399 274 M N 5.640 125.222 119.600 -0.030 0.000 2.180 274 M HA 0.252 4.737 4.480 0.010 0.000 0.358 274 M C -0.889 175.409 176.300 -0.003 0.000 1.233 274 M CA -0.611 54.666 55.300 -0.039 0.000 1.114 274 M CB 0.892 33.464 32.600 -0.047 0.000 1.594 274 M HN 0.348 nan 8.290 nan 0.000 0.467 275 V N 2.159 122.084 119.914 0.018 0.000 2.962 275 V HA 0.772 4.898 4.120 0.010 0.000 0.313 275 V C -0.270 175.874 176.094 0.083 0.000 1.099 275 V CA -0.810 61.531 62.300 0.067 0.000 0.971 275 V CB 1.488 33.385 31.823 0.124 0.000 1.028 275 V HN 0.928 nan 8.190 nan 0.000 0.430 276 S N 4.332 120.083 115.700 0.086 0.000 2.603 276 S HA 0.322 4.798 4.470 0.010 0.000 0.268 276 S C 1.119 175.827 174.600 0.180 0.000 1.317 276 S CA -0.605 57.662 58.200 0.111 0.000 1.012 276 S CB 1.043 64.295 63.200 0.087 0.000 0.926 276 S HN 0.753 nan 8.310 nan 0.000 0.539 277 M N 1.873 121.612 119.600 0.233 0.000 2.149 277 M HA -0.101 4.385 4.480 0.010 0.000 0.261 277 M C 1.664 178.169 176.300 0.341 0.000 1.064 277 M CA 1.351 56.867 55.300 0.360 0.000 1.102 277 M CB -2.109 30.760 32.600 0.448 0.000 1.369 277 M HN 0.688 nan 8.290 nan 0.000 0.408 278 N N 0.726 119.561 118.700 0.225 0.000 2.104 278 N HA -0.164 4.582 4.740 0.010 0.000 0.190 278 N C 1.672 177.213 175.510 0.052 0.000 1.024 278 N CA 1.305 54.433 53.050 0.131 0.000 0.853 278 N CB -0.351 38.209 38.487 0.121 0.000 1.008 278 N HN 0.529 nan 8.380 nan 0.000 0.424 279 E N 0.319 120.558 120.200 0.065 0.000 2.085 279 E HA -0.145 4.211 4.350 0.010 0.000 0.194 279 E C 1.955 178.560 176.600 0.008 0.000 0.994 279 E CA 0.742 57.156 56.400 0.022 0.000 0.801 279 E CB -0.070 29.652 29.700 0.037 0.000 0.743 279 E HN 0.254 nan 8.360 nan 0.000 0.453 280 M N 0.395 120.047 119.600 0.086 0.000 2.132 280 M HA -0.138 4.348 4.480 0.010 0.000 0.263 280 M C 2.333 178.666 176.300 0.054 0.000 1.065 280 M CA 1.465 56.806 55.300 0.068 0.000 1.122 280 M CB -0.337 32.307 32.600 0.074 0.000 1.365 280 M HN 0.141 nan 8.290 nan 0.000 0.411 281 A N 0.156 123.024 122.820 0.079 0.000 1.883 281 A HA -0.256 4.070 4.320 0.010 0.000 0.217 281 A C 1.921 179.250 177.584 -0.425 0.000 1.186 281 A CA 2.170 54.005 52.037 -0.336 0.000 0.624 281 A CB -0.936 17.646 19.000 -0.697 0.000 0.822 281 A HN 0.715 nan 8.150 nan 0.000 0.444 282 E N -0.506 119.522 120.200 -0.286 0.000 2.118 282 E HA -0.220 4.136 4.350 0.010 0.000 0.195 282 E C 1.993 178.395 176.600 -0.329 0.000 0.992 282 E CA 1.531 57.765 56.400 -0.276 0.000 0.804 282 E CB -0.271 29.322 29.700 -0.178 0.000 0.741 282 E HN 0.661 nan 8.360 nan 0.000 0.458 283 M N 0.151 119.564 119.600 -0.311 0.000 2.086 283 M HA -0.166 4.320 4.480 0.010 0.000 0.261 283 M C 2.343 178.128 176.300 -0.859 0.000 1.067 283 M CA 1.320 56.339 55.300 -0.467 0.000 1.116 283 M CB -0.119 32.307 32.600 -0.290 0.000 1.348 283 M HN 0.095 nan 8.290 nan 0.000 0.407 284 V N 0.645 120.231 119.914 -0.546 0.000 2.358 284 V HA -0.236 3.890 4.120 0.010 0.000 0.246 284 V C 2.253 178.044 176.094 -0.504 0.000 1.047 284 V CA 1.542 63.581 62.300 -0.435 0.000 1.035 284 V CB -0.620 31.220 31.823 0.028 0.000 0.658 284 V HN 0.459 nan 8.190 nan 0.000 0.452 285 L N 0.836 121.802 121.223 -0.428 0.000 2.201 285 L HA -0.127 4.219 4.340 0.010 0.000 0.212 285 L C 2.664 179.330 176.870 -0.340 0.000 1.105 285 L CA 1.583 56.232 54.840 -0.319 0.000 0.775 285 L CB -0.564 41.294 42.059 -0.336 0.000 0.913 285 L HN 0.564 nan 8.230 nan 0.000 0.440 286 S N -0.392 115.013 115.700 -0.492 0.000 2.447 286 S HA -0.141 4.334 4.470 0.010 0.000 0.233 286 S C 1.798 176.200 174.600 -0.331 0.000 1.006 286 S CA 0.616 58.575 58.200 -0.402 0.000 0.957 286 S CB -0.536 62.420 63.200 -0.406 0.000 0.773 286 S HN 0.276 nan 8.310 nan 0.000 0.507 287 F N 2.073 121.827 119.950 -0.327 0.000 2.171 287 F HA 0.152 4.685 4.527 0.010 0.000 0.300 287 F C 2.271 177.966 175.800 -0.175 0.000 1.090 287 F CA 0.785 58.564 58.000 -0.368 0.000 1.293 287 F CB -0.478 37.966 39.000 -0.927 0.000 1.013 287 F HN 0.359 nan 8.300 nan 0.000 0.486 288 E N -0.465 119.732 120.200 -0.004 0.000 2.651 288 E HA 0.103 4.458 4.350 0.010 0.000 0.208 288 E C -0.421 176.203 176.600 0.040 0.000 0.997 288 E CA -0.073 56.386 56.400 0.098 0.000 1.020 288 E CB -0.048 29.759 29.700 0.179 0.000 1.052 288 E HN 0.321 nan 8.360 nan 0.000 0.465 289 E N 1.982 122.172 120.200 -0.017 0.000 2.199 289 E HA -0.216 4.139 4.350 0.010 0.000 0.208 289 E C -0.550 176.031 176.600 -0.032 0.000 1.310 289 E CA 0.550 56.927 56.400 -0.039 0.000 0.709 289 E CB -0.737 28.953 29.700 -0.015 0.000 1.127 289 E HN 0.170 nan 8.360 nan 0.000 0.354 290 K N 1.335 121.710 120.400 -0.042 0.000 2.237 290 K HA 0.230 4.555 4.320 0.010 0.000 0.270 290 K C 0.349 176.917 176.600 -0.054 0.000 1.015 290 K CA -0.219 56.053 56.287 -0.025 0.000 0.949 290 K CB 0.767 33.265 32.500 -0.003 0.000 0.976 290 K HN -0.037 nan 8.250 nan 0.000 0.472 291 K N 3.467 123.846 120.400 -0.035 0.000 2.592 291 K HA 0.390 4.715 4.320 0.010 0.000 0.212 291 K C -0.458 176.124 176.600 -0.030 0.000 1.013 291 K CA -0.271 55.991 56.287 -0.042 0.000 1.034 291 K CB 0.637 33.119 32.500 -0.030 0.000 1.292 291 K HN 0.460 nan 8.250 nan 0.000 0.521 292 L N 3.222 124.420 121.223 -0.043 0.000 2.381 292 L HA 0.533 4.878 4.340 0.010 0.000 0.268 292 L C -2.088 174.764 176.870 -0.030 0.000 0.997 292 L CA -1.946 52.883 54.840 -0.018 0.000 0.818 292 L CB 2.404 44.476 42.059 0.021 0.000 1.310 292 L HN 0.286 nan 8.230 nan 0.000 0.416 293 P HA 0.289 nan 4.420 nan 0.000 0.277 293 P C -1.077 176.232 177.300 0.015 0.000 1.240 293 P CA -0.478 62.620 63.100 -0.004 0.000 0.798 293 P CB 1.115 32.819 31.700 0.006 0.000 0.979 294 I N 2.421 122.983 120.570 -0.014 0.000 2.395 294 I HA 0.161 4.337 4.170 0.010 0.000 0.289 294 I C 0.514 176.581 176.117 -0.083 0.000 1.023 294 I CA -0.455 60.809 61.300 -0.059 0.000 1.350 294 I CB -0.484 37.395 38.000 -0.202 0.000 1.409 294 I HN 0.500 nan 8.210 nan 0.000 0.507 295 H N 5.711 124.665 119.070 -0.194 0.000 2.551 295 H HA 0.428 4.990 4.556 0.009 0.000 0.321 295 H C -0.936 174.278 175.328 -0.190 0.000 1.028 295 H CA -0.521 55.444 56.048 -0.138 0.000 1.215 295 H CB 0.360 30.091 29.762 -0.053 0.000 1.414 295 H HN 0.485 nan 8.280 nan 0.000 0.480 296 H N 5.507 124.477 119.070 -0.167 0.000 2.562 296 H HA 0.362 4.924 4.556 0.010 0.000 0.314 296 H C 0.223 175.388 175.328 -0.271 0.000 1.079 296 H CA -0.200 55.769 56.048 -0.131 0.000 1.349 296 H CB 0.614 30.367 29.762 -0.015 0.000 1.432 296 H HN 0.621 nan 8.280 nan 0.000 0.479 297 I N 0.235 120.788 120.570 -0.027 0.000 2.934 297 I HA 0.607 4.783 4.170 0.010 0.000 0.306 297 I C -2.880 173.296 176.117 0.099 0.000 1.110 297 I CA -3.118 58.166 61.300 -0.026 0.000 1.019 297 I CB 2.520 40.504 38.000 -0.026 0.000 1.227 297 I HN 0.272 nan 8.210 nan 0.000 0.434 298 P HA 0.457 nan 4.420 nan 0.000 0.271 298 P C -0.232 176.979 177.300 -0.147 0.000 1.218 298 P CA 0.136 63.226 63.100 -0.017 0.000 0.780 298 P CB 0.904 32.581 31.700 -0.039 0.000 0.901 299 G N 1.924 110.540 108.800 -0.306 0.000 2.441 299 G HA2 0.451 4.417 3.960 0.010 0.000 0.294 299 G HA3 0.451 4.417 3.960 0.010 0.000 0.294 299 G C -3.255 171.276 174.900 -0.615 0.000 1.393 299 G CA -0.877 43.688 45.100 -0.893 0.000 0.796 299 G HN 0.296 nan 8.290 nan 0.000 0.494 300 P HA 0.229 nan 4.420 nan 0.000 0.275 300 P C 0.092 177.354 177.300 -0.063 0.000 1.276 300 P CA 0.165 63.066 63.100 -0.331 0.000 0.782 300 P CB 1.848 33.354 31.700 -0.323 0.000 0.851 301 E N 2.966 123.172 120.200 0.010 0.000 2.340 301 E HA 0.100 4.455 4.350 0.010 0.000 0.194 301 E C 1.170 177.831 176.600 0.103 0.000 0.996 301 E CA 0.638 57.101 56.400 0.106 0.000 0.869 301 E CB -0.151 29.599 29.700 0.083 0.000 0.835 301 E HN 0.654 nan 8.360 nan 0.000 0.493 302 G N 0.800 109.639 108.800 0.066 0.000 2.566 302 G HA2 -0.352 3.614 3.960 0.010 0.000 0.280 302 G HA3 -0.352 3.614 3.960 0.010 0.000 0.280 302 G C 0.283 175.217 174.900 0.056 0.000 1.225 302 G CA 0.519 45.657 45.100 0.063 0.000 0.966 302 G HN 0.699 nan 8.290 nan 0.000 0.560 303 V N -1.566 118.379 119.914 0.051 0.000 3.133 303 V HA 0.740 4.866 4.120 0.010 0.000 0.305 303 V C 1.735 177.854 176.094 0.042 0.000 1.084 303 V CA 0.957 63.280 62.300 0.038 0.000 1.089 303 V CB 1.425 33.262 31.823 0.023 0.000 1.073 303 V HN 1.086 nan 8.190 nan 0.000 0.477 304 R N 1.641 122.161 120.500 0.033 0.000 2.093 304 R HA 0.329 4.675 4.340 0.010 0.000 0.224 304 R C 0.712 177.029 176.300 0.027 0.000 1.101 304 R CA 1.264 57.385 56.100 0.035 0.000 0.979 304 R CB -0.448 29.871 30.300 0.031 0.000 0.877 304 R HN 1.221 nan 8.270 nan 0.000 0.441 305 G N -0.695 108.112 108.800 0.011 0.000 2.732 305 G HA2 0.562 4.528 3.960 0.010 0.000 0.296 305 G HA3 0.562 4.528 3.960 0.010 0.000 0.296 305 G C -1.711 173.176 174.900 -0.021 0.000 1.448 305 G CA -0.817 44.280 45.100 -0.004 0.000 0.911 305 G HN 0.274 nan 8.290 nan 0.000 0.528 306 R N -0.111 120.367 120.500 -0.037 0.000 2.692 306 R HA 0.764 5.110 4.340 0.010 0.000 0.269 306 R C -1.842 174.430 176.300 -0.048 0.000 1.030 306 R CA -1.099 54.977 56.100 -0.040 0.000 0.882 306 R CB 1.825 32.115 30.300 -0.016 0.000 1.250 306 R HN 0.561 nan 8.270 nan 0.000 0.465 307 N N -0.200 118.474 118.700 -0.044 0.000 2.494 307 N HA 0.300 5.046 4.740 0.010 0.000 0.270 307 N C -1.762 173.688 175.510 -0.100 0.000 1.285 307 N CA -0.571 52.440 53.050 -0.065 0.000 0.812 307 N CB 2.875 41.312 38.487 -0.085 0.000 1.557 307 N HN 0.626 nan 8.380 nan 0.000 0.487 308 S N 0.318 115.858 115.700 -0.267 0.000 2.565 308 S HA 0.191 4.666 4.470 0.010 0.000 0.276 308 S C -0.908 173.546 174.600 -0.243 0.000 1.326 308 S CA -0.398 57.500 58.200 -0.504 0.000 1.045 308 S CB 0.151 62.862 63.200 -0.815 0.000 0.918 308 S HN 0.451 nan 8.310 nan 0.000 0.505 309 D N 3.061 123.355 120.400 -0.178 0.000 2.373 309 D HA 0.236 4.882 4.640 0.010 0.000 0.227 309 D C -0.190 176.066 176.300 -0.073 0.000 1.091 309 D CA -0.420 53.518 54.000 -0.104 0.000 0.840 309 D CB 0.475 41.229 40.800 -0.077 0.000 1.060 309 D HN 0.500 nan 8.370 nan 0.000 0.502 310 N N 3.396 122.050 118.700 -0.077 0.000 2.314 310 N HA 0.009 4.754 4.740 0.010 0.000 0.200 310 N C 1.075 176.562 175.510 -0.037 0.000 1.135 310 N CA -0.200 52.815 53.050 -0.059 0.000 0.835 310 N CB 0.183 38.613 38.487 -0.095 0.000 0.989 310 N HN 0.459 nan 8.380 nan 0.000 0.478 311 N N 0.793 119.477 118.700 -0.027 0.000 2.069 311 N HA -0.147 4.598 4.740 0.010 0.000 0.191 311 N C 1.651 177.151 175.510 -0.016 0.000 1.031 311 N CA 0.853 53.892 53.050 -0.018 0.000 0.852 311 N CB -0.043 38.439 38.487 -0.008 0.000 1.018 311 N HN 0.220 nan 8.380 nan 0.000 0.423 312 L N 1.444 122.662 121.223 -0.008 0.000 2.072 312 L HA 0.064 4.410 4.340 0.010 0.000 0.205 312 L C 2.147 178.965 176.870 -0.088 0.000 1.079 312 L CA 1.002 55.816 54.840 -0.043 0.000 0.752 312 L CB -0.507 41.549 42.059 -0.006 0.000 0.906 312 L HN 0.104 nan 8.230 nan 0.000 0.436 313 I N -0.800 119.758 120.570 -0.021 0.000 2.286 313 I HA -0.309 3.866 4.170 0.010 0.000 0.248 313 I C 2.434 178.572 176.117 0.035 0.000 1.115 313 I CA 1.319 62.634 61.300 0.025 0.000 1.392 313 I CB -0.083 37.995 38.000 0.130 0.000 1.065 313 I HN 0.288 nan 8.210 nan 0.000 0.418 314 K N 1.343 121.748 120.400 0.008 0.000 2.025 314 K HA -0.262 4.063 4.320 0.010 0.000 0.207 314 K C 2.010 178.612 176.600 0.003 0.000 1.049 314 K CA 2.046 58.339 56.287 0.010 0.000 0.933 314 K CB -0.439 32.051 32.500 -0.017 0.000 0.714 314 K HN 0.445 nan 8.250 nan 0.000 0.438 315 E N -0.140 120.046 120.200 -0.024 0.000 2.058 315 E HA -0.231 4.125 4.350 0.010 0.000 0.194 315 E C 1.346 177.917 176.600 -0.048 0.000 0.997 315 E CA 1.351 57.733 56.400 -0.032 0.000 0.801 315 E CB 0.094 29.769 29.700 -0.041 0.000 0.746 315 E HN 0.097 nan 8.360 nan 0.000 0.450 316 K N -0.203 120.130 120.400 -0.113 0.000 2.166 316 K HA 0.054 4.380 4.320 0.010 0.000 0.201 316 K C 2.109 178.689 176.600 -0.034 0.000 1.052 316 K CA 0.626 56.824 56.287 -0.148 0.000 0.969 316 K CB 0.155 32.370 32.500 -0.475 0.000 0.761 316 K HN 0.284 nan 8.250 nan 0.000 0.459 317 L N -0.630 120.604 121.223 0.019 0.000 2.609 317 L HA 0.237 4.583 4.340 0.010 0.000 0.230 317 L C 0.872 177.826 176.870 0.140 0.000 1.087 317 L CA 0.320 55.219 54.840 0.097 0.000 0.874 317 L CB -0.019 42.136 42.059 0.159 0.000 1.114 317 L HN 0.276 nan 8.230 nan 0.000 0.488 318 G N 0.370 109.242 108.800 0.120 0.000 2.249 318 G HA2 -0.308 3.658 3.960 0.010 0.000 0.273 318 G HA3 -0.308 3.658 3.960 0.010 0.000 0.273 318 G C -0.514 174.521 174.900 0.224 0.000 1.036 318 G CA 0.496 45.672 45.100 0.127 0.000 0.824 318 G HN 0.455 nan 8.290 nan 0.000 0.504 319 W N -0.658 120.649 121.300 0.011 0.000 3.296 319 W HA 0.696 5.362 4.660 0.011 0.000 0.314 319 W C -0.695 175.838 176.519 0.023 0.000 1.238 319 W CA -0.085 57.273 57.345 0.022 0.000 1.193 319 W CB 1.135 30.614 29.460 0.033 0.000 1.383 319 W HN 0.861 nan 8.180 nan 0.000 0.545 320 A N 4.655 126.956 122.820 -0.865 0.000 2.606 320 A HA 0.815 5.141 4.320 0.010 0.000 0.293 320 A C -2.999 173.709 177.584 -1.460 0.000 1.082 320 A CA -1.530 49.948 52.037 -0.930 0.000 0.685 320 A CB 1.382 20.162 19.000 -0.368 0.000 1.284 320 A HN 0.317 nan 8.150 nan 0.000 0.408 321 P HA 0.215 nan 4.420 nan 0.000 0.266 321 P C -0.201 176.894 177.300 -0.342 0.000 1.195 321 P CA 0.612 63.386 63.100 -0.543 0.000 0.768 321 P CB 0.501 32.101 31.700 -0.168 0.000 0.838 322 N N 1.071 119.657 118.700 -0.191 0.000 2.142 322 N HA 0.169 4.915 4.740 0.010 0.000 0.233 322 N C -0.332 175.158 175.510 -0.033 0.000 1.335 322 N CA -0.002 52.980 53.050 -0.112 0.000 0.837 322 N CB 0.014 38.424 38.487 -0.129 0.000 1.238 322 N HN 0.284 nan 8.380 nan 0.000 0.501 323 M N 1.132 120.713 119.600 -0.030 0.000 2.245 323 M HA 0.163 4.648 4.480 0.010 0.000 0.344 323 M C 0.474 176.724 176.300 -0.084 0.000 1.170 323 M CA 0.096 55.315 55.300 -0.135 0.000 1.135 323 M CB 0.606 33.002 32.600 -0.340 0.000 1.574 323 M HN -0.134 nan 8.290 nan 0.000 0.452 324 R N 2.148 122.590 120.500 -0.097 0.000 2.442 324 R HA 0.017 4.363 4.340 0.010 0.000 0.291 324 R C 0.931 177.218 176.300 -0.021 0.000 1.069 324 R CA -0.237 55.837 56.100 -0.043 0.000 1.022 324 R CB 0.392 30.670 30.300 -0.036 0.000 0.976 324 R HN 0.639 nan 8.270 nan 0.000 0.443 325 L N 4.773 126.023 121.223 0.044 0.000 2.043 325 L HA -0.244 4.101 4.340 0.010 0.000 0.212 325 L C 2.199 179.111 176.870 0.070 0.000 1.075 325 L CA 2.033 56.931 54.840 0.098 0.000 0.752 325 L CB -0.433 41.685 42.059 0.100 0.000 0.891 325 L HN 0.613 nan 8.230 nan 0.000 0.432 326 K N -1.024 119.410 120.400 0.057 0.000 2.103 326 K HA -0.205 4.121 4.320 0.010 0.000 0.207 326 K C 1.969 178.646 176.600 0.128 0.000 1.048 326 K CA 1.539 57.901 56.287 0.126 0.000 0.930 326 K CB -0.010 32.543 32.500 0.088 0.000 0.716 326 K HN 0.322 nan 8.250 nan 0.000 0.444 327 E N -0.430 119.761 120.200 -0.016 0.000 2.107 327 E HA -0.081 4.275 4.350 0.010 0.000 0.191 327 E C 1.972 178.406 176.600 -0.277 0.000 0.982 327 E CA 1.224 57.543 56.400 -0.135 0.000 0.809 327 E CB -0.403 29.178 29.700 -0.198 0.000 0.756 327 E HN 0.515 nan 8.360 nan 0.000 0.459 328 G N 0.832 109.455 108.800 -0.295 0.000 2.402 328 G HA2 -0.180 3.786 3.960 0.010 0.000 0.216 328 G HA3 -0.180 3.786 3.960 0.010 0.000 0.216 328 G C 1.719 176.705 174.900 0.143 0.000 1.162 328 G CA 0.301 45.147 45.100 -0.424 0.000 0.777 328 G HN 0.186 nan 8.290 nan 0.000 0.539 329 L N -0.239 121.111 121.223 0.212 0.000 2.083 329 L HA -0.022 4.324 4.340 0.010 0.000 0.209 329 L C 2.938 179.765 176.870 -0.071 0.000 1.083 329 L CA 0.968 55.919 54.840 0.186 0.000 0.752 329 L CB -0.324 41.869 42.059 0.223 0.000 0.899 329 L HN 0.201 nan 8.230 nan 0.000 0.433 330 R N 0.726 120.994 120.500 -0.387 0.000 2.083 330 R HA -0.189 4.156 4.340 0.010 0.000 0.237 330 R C 2.313 178.487 176.300 -0.209 0.000 1.137 330 R CA 1.685 57.256 56.100 -0.882 0.000 0.951 330 R CB -0.261 29.700 30.300 -0.566 0.000 0.851 330 R HN 0.262 nan 8.270 nan 0.000 0.434 331 I N 0.063 120.588 120.570 -0.075 0.000 2.163 331 I HA -0.281 3.894 4.170 0.010 0.000 0.243 331 I C 2.146 178.387 176.117 0.207 0.000 1.085 331 I CA 1.731 63.080 61.300 0.081 0.000 1.347 331 I CB -0.354 37.653 38.000 0.010 0.000 1.044 331 I HN 0.266 nan 8.210 nan 0.000 0.408 332 T N -0.292 114.400 114.554 0.230 0.000 2.788 332 T HA -0.240 4.115 4.350 0.010 0.000 0.268 332 T C 1.748 176.576 174.700 0.213 0.000 1.044 332 T CA 1.391 63.657 62.100 0.277 0.000 1.139 332 T CB -0.470 68.618 68.868 0.368 0.000 0.867 332 T HN 0.352 nan 8.240 nan 0.000 0.454 333 Y N 1.087 121.351 120.300 -0.060 0.000 2.128 333 Y HA -0.165 4.390 4.550 0.009 0.000 0.284 333 Y C 1.810 177.510 175.900 -0.333 0.000 1.154 333 Y CA 1.301 59.258 58.100 -0.239 0.000 1.149 333 Y CB -0.520 37.667 38.460 -0.455 0.000 0.976 333 Y HN 0.158 nan 8.280 nan 0.000 0.505 334 F N -1.698 118.338 119.950 0.142 0.000 2.234 334 F HA -0.137 4.396 4.527 0.009 0.000 0.299 334 F C 2.105 177.897 175.800 -0.013 0.000 1.087 334 F CA 1.346 59.375 58.000 0.049 0.000 1.340 334 F CB -1.078 37.963 39.000 0.069 0.000 1.031 334 F HN 0.258 nan 8.300 nan 0.000 0.500 335 W N 1.053 122.366 121.300 0.021 0.000 2.355 335 W HA -0.171 4.494 4.660 0.008 0.000 0.309 335 W C 2.098 178.480 176.519 -0.228 0.000 1.206 335 W CA 1.776 59.086 57.345 -0.059 0.000 1.284 335 W CB -0.488 28.948 29.460 -0.040 0.000 1.145 335 W HN -0.020 nan 8.180 nan 0.000 0.502 336 I N 0.761 121.155 120.570 -0.293 0.000 2.226 336 I HA -0.339 3.837 4.170 0.010 0.000 0.245 336 I C 2.559 178.175 176.117 -0.836 0.000 1.100 336 I CA 1.862 62.690 61.300 -0.785 0.000 1.374 336 I CB -0.697 36.977 38.000 -0.544 0.000 1.057 336 I HN -0.041 nan 8.210 nan 0.000 0.413 337 K N 1.202 121.247 120.400 -0.591 0.000 2.044 337 K HA -0.257 4.069 4.320 0.010 0.000 0.210 337 K C 1.958 178.343 176.600 -0.358 0.000 1.049 337 K CA 1.859 57.883 56.287 -0.438 0.000 0.927 337 K CB -0.060 32.273 32.500 -0.278 0.000 0.713 337 K HN 0.337 nan 8.250 nan 0.000 0.443 338 E N -0.193 119.796 120.200 -0.352 0.000 2.077 338 E HA -0.205 4.151 4.350 0.010 0.000 0.193 338 E C 2.205 178.561 176.600 -0.407 0.000 0.989 338 E CA 1.059 57.272 56.400 -0.312 0.000 0.800 338 E CB 0.058 29.589 29.700 -0.282 0.000 0.746 338 E HN 0.351 nan 8.360 nan 0.000 0.452 339 Q N 0.286 119.664 119.800 -0.704 0.000 2.119 339 Q HA -0.094 4.251 4.340 0.010 0.000 0.201 339 Q C 2.249 178.036 176.000 -0.356 0.000 0.972 339 Q CA 0.969 56.400 55.803 -0.621 0.000 0.847 339 Q CB -0.203 27.876 28.738 -1.099 0.000 0.903 339 Q HN 0.425 nan 8.270 nan 0.000 0.433 340 I N 0.618 120.898 120.570 -0.483 0.000 2.252 340 I HA -0.246 3.930 4.170 0.010 0.000 0.245 340 I C 2.084 178.175 176.117 -0.042 0.000 1.102 340 I CA 1.042 62.252 61.300 -0.150 0.000 1.385 340 I CB -0.184 37.699 38.000 -0.194 0.000 1.064 340 I HN 0.209 nan 8.210 nan 0.000 0.414 341 E N 1.036 121.170 120.200 -0.109 0.000 2.085 341 E HA -0.236 4.120 4.350 0.010 0.000 0.194 341 E C 2.140 178.722 176.600 -0.030 0.000 0.994 341 E CA 1.318 57.681 56.400 -0.061 0.000 0.801 341 E CB 0.057 29.717 29.700 -0.067 0.000 0.743 341 E HN 0.392 nan 8.360 nan 0.000 0.453 342 K N 0.402 120.780 120.400 -0.037 0.000 2.097 342 K HA -0.128 4.198 4.320 0.010 0.000 0.205 342 K C 1.991 178.622 176.600 0.051 0.000 1.050 342 K CA 0.882 57.170 56.287 0.003 0.000 0.938 342 K CB 0.031 32.532 32.500 0.000 0.000 0.718 342 K HN 0.045 nan 8.250 nan 0.000 0.442 343 E N 1.412 121.680 120.200 0.113 0.000 2.077 343 E HA -0.163 4.193 4.350 0.010 0.000 0.193 343 E C 1.824 178.468 176.600 0.074 0.000 0.989 343 E CA 1.241 57.739 56.400 0.163 0.000 0.800 343 E CB -0.018 29.906 29.700 0.373 0.000 0.746 343 E HN 0.269 nan 8.360 nan 0.000 0.452 344 K N 0.555 120.980 120.400 0.040 0.000 2.032 344 K HA -0.107 4.218 4.320 0.010 0.000 0.209 344 K C 2.150 178.747 176.600 -0.004 0.000 1.048 344 K CA 1.437 57.721 56.287 -0.005 0.000 0.927 344 K CB -0.190 32.300 32.500 -0.017 0.000 0.712 344 K HN 0.071 nan 8.250 nan 0.000 0.441 345 A N 1.497 124.318 122.820 0.002 0.000 1.933 345 A HA -0.184 4.142 4.320 0.010 0.000 0.218 345 A C 1.800 179.386 177.584 0.003 0.000 1.175 345 A CA 1.494 53.531 52.037 -0.000 0.000 0.628 345 A CB -0.268 18.732 19.000 -0.000 0.000 0.814 345 A HN 0.198 nan 8.150 nan 0.000 0.444 346 K N -1.840 118.567 120.400 0.012 0.000 2.283 346 K HA 0.071 4.396 4.320 0.010 0.000 0.202 346 K C 1.133 177.736 176.600 0.005 0.000 1.048 346 K CA 0.678 56.972 56.287 0.012 0.000 0.948 346 K CB -0.144 32.371 32.500 0.025 0.000 0.742 346 K HN 0.728 nan 8.250 nan 0.000 0.458 347 G N 0.837 109.637 108.800 -0.000 0.000 2.154 347 G HA2 -0.195 3.771 3.960 0.010 0.000 0.186 347 G HA3 -0.195 3.771 3.960 0.010 0.000 0.186 347 G C -0.046 174.842 174.900 -0.020 0.000 1.000 347 G CA -0.130 44.962 45.100 -0.012 0.000 0.664 347 G HN 0.209 nan 8.290 nan 0.000 0.513 348 S N 0.308 116.001 115.700 -0.011 0.000 2.579 348 S HA 0.364 4.839 4.470 0.010 0.000 0.275 348 S C 0.212 174.749 174.600 -0.104 0.000 1.345 348 S CA 0.122 58.308 58.200 -0.024 0.000 1.031 348 S CB 1.241 64.468 63.200 0.045 0.000 0.892 348 S HN 0.365 nan 8.310 nan 0.000 0.529 349 D N 2.008 122.330 120.400 -0.130 0.000 2.483 349 D HA 0.130 4.776 4.640 0.010 0.000 0.220 349 D C 1.076 177.117 176.300 -0.431 0.000 1.173 349 D CA -0.465 53.420 54.000 -0.191 0.000 0.964 349 D CB 0.141 40.874 40.800 -0.112 0.000 1.046 349 D HN 0.288 nan 8.370 nan 0.000 0.517 350 V N 1.797 121.388 119.914 -0.538 0.000 3.305 350 V HA -0.093 4.033 4.120 0.010 0.000 0.269 350 V C 1.765 177.530 176.094 -0.547 0.000 1.157 350 V CA 1.474 63.194 62.300 -0.967 0.000 1.157 350 V CB -0.686 30.809 31.823 -0.547 0.000 0.772 350 V HN 0.447 nan 8.190 nan 0.000 0.498 351 S N 0.770 116.298 115.700 -0.287 0.000 2.428 351 S HA 0.009 4.485 4.470 0.010 0.000 0.230 351 S C 1.830 176.380 174.600 -0.082 0.000 1.014 351 S CA 1.379 59.498 58.200 -0.136 0.000 0.957 351 S CB -0.752 62.395 63.200 -0.089 0.000 0.784 351 S HN 0.609 nan 8.310 nan 0.000 0.499 352 L N -0.220 120.942 121.223 -0.101 0.000 2.362 352 L HA -0.023 4.323 4.340 0.010 0.000 0.219 352 L C 1.946 178.911 176.870 0.158 0.000 1.134 352 L CA 0.863 55.713 54.840 0.016 0.000 0.807 352 L CB -0.785 41.292 42.059 0.031 0.000 0.927 352 L HN 0.297 nan 8.230 nan 0.000 0.447 353 Y N 0.517 120.816 120.300 -0.002 0.000 2.569 353 Y HA -0.052 4.504 4.550 0.009 0.000 0.293 353 Y C 2.432 178.311 175.900 -0.035 0.000 1.144 353 Y CA 0.418 58.521 58.100 0.004 0.000 1.321 353 Y CB -1.477 37.025 38.460 0.070 0.000 0.982 353 Y HN 0.113 nan 8.280 nan 0.000 0.558 354 G N -0.589 108.264 108.800 0.087 0.000 2.509 354 G HA2 -0.070 3.896 3.960 0.010 0.000 0.218 354 G HA3 -0.070 3.896 3.960 0.010 0.000 0.218 354 G C 0.519 175.363 174.900 -0.093 0.000 1.124 354 G CA 0.705 45.788 45.100 -0.027 0.000 0.776 354 G HN 0.390 nan 8.290 nan 0.000 0.547 355 S N -0.652 115.029 115.700 -0.032 0.000 2.513 355 S HA 0.716 5.192 4.470 0.010 0.000 0.299 355 S C -0.459 174.126 174.600 -0.026 0.000 1.087 355 S CA -0.618 57.558 58.200 -0.041 0.000 1.012 355 S CB 2.376 65.591 63.200 0.025 0.000 1.044 355 S HN -0.014 nan 8.310 nan 0.000 0.485 356 S N 1.937 117.597 115.700 -0.068 0.000 2.616 356 S HA 0.469 4.945 4.470 0.010 0.000 0.277 356 S C -0.185 174.539 174.600 0.206 0.000 1.234 356 S CA -0.930 57.256 58.200 -0.024 0.000 1.028 356 S CB 0.621 63.636 63.200 -0.308 0.000 0.988 356 S HN 0.694 nan 8.310 nan 0.000 0.522 357 K N 1.042 121.560 120.400 0.197 0.000 2.123 357 K HA 0.574 4.899 4.320 0.010 0.000 0.259 357 K C -1.133 175.632 176.600 0.274 0.000 0.960 357 K CA -0.730 55.678 56.287 0.202 0.000 0.872 357 K CB 1.486 34.049 32.500 0.105 0.000 1.079 357 K HN 0.274 nan 8.250 nan 0.000 0.440 358 V N 2.673 122.699 119.914 0.186 0.000 2.427 358 V HA 0.130 4.256 4.120 0.010 0.000 0.286 358 V C -0.090 176.059 176.094 0.091 0.000 1.034 358 V CA -0.934 61.431 62.300 0.109 0.000 0.893 358 V CB 1.576 33.381 31.823 -0.029 0.000 0.982 358 V HN 0.457 nan 8.190 nan 0.000 0.452 359 V N 4.789 124.775 119.914 0.120 0.000 2.439 359 V HA 0.308 4.434 4.120 0.010 0.000 0.271 359 V C 1.216 177.355 176.094 0.075 0.000 1.040 359 V CA -0.053 62.330 62.300 0.138 0.000 1.002 359 V CB 0.752 32.753 31.823 0.295 0.000 1.000 359 V HN 1.018 nan 8.190 nan 0.000 0.477 360 G N 3.893 112.728 108.800 0.058 0.000 2.484 360 G HA2 0.187 4.153 3.960 0.010 0.000 0.235 360 G HA3 0.187 4.153 3.960 0.010 0.000 0.235 360 G C 0.335 175.248 174.900 0.022 0.000 1.282 360 G CA -0.287 44.830 45.100 0.027 0.000 0.857 360 G HN 0.698 nan 8.290 nan 0.000 0.571 361 T N 2.411 116.961 114.554 -0.007 0.000 2.871 361 T HA 0.161 4.516 4.350 0.010 0.000 0.296 361 T C 0.449 175.157 174.700 0.013 0.000 0.998 361 T CA 0.694 62.784 62.100 -0.018 0.000 1.162 361 T CB 0.431 69.287 68.868 -0.021 0.000 0.947 361 T HN 0.573 nan 8.240 nan 0.000 0.536 362 Q N 0.587 120.403 119.800 0.028 0.000 2.378 362 Q HA 0.722 5.068 4.340 0.010 0.000 0.276 362 Q C -0.541 175.488 176.000 0.048 0.000 1.083 362 Q CA -1.041 54.794 55.803 0.054 0.000 0.856 362 Q CB 2.018 30.818 28.738 0.104 0.000 1.383 362 Q HN 0.775 nan 8.270 nan 0.000 0.458 363 A N 1.181 124.028 122.820 0.046 0.000 2.311 363 A HA 0.737 5.063 4.320 0.010 0.000 0.334 363 A C -2.455 175.165 177.584 0.059 0.000 1.139 363 A CA -1.619 50.436 52.037 0.030 0.000 0.830 363 A CB 0.228 19.227 19.000 -0.001 0.000 1.234 363 A HN 0.415 nan 8.150 nan 0.000 0.483 364 P HA 0.233 nan 4.420 nan 0.000 0.266 364 P C 0.058 177.412 177.300 0.090 0.000 1.195 364 P CA -0.061 63.102 63.100 0.104 0.000 0.768 364 P CB 0.384 32.072 31.700 -0.019 0.000 0.838 365 V N 0.721 120.737 119.914 0.169 0.000 3.133 365 V HA 0.212 4.337 4.120 0.010 0.000 0.305 365 V C 0.279 176.463 176.094 0.151 0.000 1.084 365 V CA -0.678 61.702 62.300 0.134 0.000 1.089 365 V CB -0.019 31.876 31.823 0.120 0.000 1.073 365 V HN 0.424 nan 8.190 nan 0.000 0.477 366 Q N 1.679 121.542 119.800 0.106 0.000 2.395 366 Q HA 0.339 4.684 4.340 0.010 0.000 0.271 366 Q C -0.385 175.713 176.000 0.163 0.000 1.026 366 Q CA -0.166 55.701 55.803 0.105 0.000 0.900 366 Q CB 0.660 29.439 28.738 0.069 0.000 1.266 366 Q HN 0.650 nan 8.270 nan 0.000 0.430 367 L N 1.107 122.427 121.223 0.162 0.000 2.514 367 L HA 0.034 4.379 4.340 0.010 0.000 0.280 367 L C 1.215 178.176 176.870 0.152 0.000 1.223 367 L CA 0.846 55.791 54.840 0.175 0.000 0.864 367 L CB -0.111 42.038 42.059 0.149 0.000 1.118 367 L HN 1.071 nan 8.230 nan 0.000 0.494 368 G N 1.869 110.773 108.800 0.173 0.000 2.132 368 G HA2 -0.223 3.742 3.960 0.010 0.000 0.228 368 G HA3 -0.223 3.742 3.960 0.010 0.000 0.228 368 G C 0.151 175.153 174.900 0.171 0.000 1.000 368 G CA 0.021 45.213 45.100 0.154 0.000 0.693 368 G HN 0.557 nan 8.290 nan 0.000 0.515 369 S N -0.598 115.246 115.700 0.240 0.000 2.632 369 S HA 0.816 5.292 4.470 0.010 0.000 0.271 369 S C 0.281 174.999 174.600 0.198 0.000 1.260 369 S CA -0.317 57.985 58.200 0.169 0.000 1.010 369 S CB 1.627 64.898 63.200 0.119 0.000 0.965 369 S HN 0.437 nan 8.310 nan 0.000 0.534 370 L N 1.629 122.867 121.223 0.024 0.000 2.388 370 L HA 0.546 4.892 4.340 0.010 0.000 0.264 370 L C 0.256 176.975 176.870 -0.253 0.000 0.998 370 L CA -0.566 54.263 54.840 -0.018 0.000 0.817 370 L CB 1.899 43.992 42.059 0.057 0.000 1.338 370 L HN 0.542 nan 8.230 nan 0.000 0.414 371 R N 1.976 122.238 120.500 -0.397 0.000 2.997 371 R HA 0.329 4.675 4.340 0.010 0.000 0.358 371 R C 0.160 176.348 176.300 -0.188 0.000 1.191 371 R CA -0.143 55.703 56.100 -0.424 0.000 1.113 371 R CB 0.924 30.759 30.300 -0.776 0.000 1.433 371 R HN 0.630 nan 8.270 nan 0.000 0.584 372 A N 0.366 123.128 122.820 -0.097 0.000 2.577 372 A HA 0.350 4.676 4.320 0.010 0.000 0.280 372 A C 1.625 179.182 177.584 -0.046 0.000 1.331 372 A CA 0.059 52.075 52.037 -0.036 0.000 0.935 372 A CB 0.177 19.189 19.000 0.019 0.000 1.082 372 A HN 0.378 nan 8.150 nan 0.000 0.525 373 A N -0.176 122.606 122.820 -0.065 0.000 2.015 373 A HA 0.049 4.375 4.320 0.010 0.000 0.219 373 A C 1.006 178.559 177.584 -0.052 0.000 1.163 373 A CA 1.539 53.543 52.037 -0.055 0.000 0.646 373 A CB -0.138 18.827 19.000 -0.059 0.000 0.806 373 A HN 0.543 nan 8.150 nan 0.000 0.448 374 D N -2.672 117.692 120.400 -0.060 0.000 2.440 374 D HA 0.587 5.232 4.640 0.010 0.000 0.282 374 D C 0.576 176.836 176.300 -0.068 0.000 1.189 374 D CA 0.817 54.779 54.000 -0.062 0.000 1.105 374 D CB 0.508 41.267 40.800 -0.068 0.000 1.173 374 D HN 0.427 nan 8.370 nan 0.000 0.577 375 G N 0.000 108.751 108.800 -0.081 0.000 5.446 375 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 375 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 375 G CA 0.000 nan 45.100 nan 0.000 0.502 375 G HN 0.000 nan 8.290 nan 0.000 0.925