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 2x3l_1_A DATA FIRST_RESID 5 DATA SEQUENCE PILNKLESLN QEEAISLHVP GHKNMTIGHL SQLSMTMDKT EIPGLDDLHH DATA SEQUENCE PEEVILKSMK QVEKHSDYDG YFLVNGTTSG ILSVIQSFSQ KKGDILMARN DATA SEQUENCE VHKSVLHALD ISQQEGHFIE THQSPLTNHY NKVNLXXXXX XXHKLVVLTY DATA SEQUENCE PNYYGETFNV EEVIKSLHQL NIPVLIDEAH GAHFGLQGFP DSTLNYQADY DATA SEQUENCE VVQSFHXTLP ALTMGSVLYI HKNAPYRENI IEYLSYFQTS SPSYLIMASL DATA SEQUENCE ESAAQFYKTY DSTLFFAKRA QLIECLENKG FEMLQVDDPL KLLIKYEGFT DATA SEQUENCE GHDIQNWFMN AHIYLELADD YQALAILPLW HHDDTYLFDS LLRKIEDMIL DATA SEQUENCE PKKSXXXXXX TQLLTTEGNY KPKXXXXXXW CDLKKAKGKV LARHIVPYPP DATA SEQUENCE GIPIIFKGET ITENMIELVN EYLETGMIVE GIKNNKILV 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.301 177.300 0.001 0.000 1.155 5 P CA 0.000 63.102 63.100 0.003 0.000 0.800 5 P CB 0.000 31.702 31.700 0.003 0.000 0.726 6 I N 0.683 121.253 120.570 -0.000 0.000 2.179 6 I HA -0.188 4.012 4.170 0.049 0.000 0.242 6 I C 2.309 178.424 176.117 -0.003 0.000 1.088 6 I CA 1.156 62.455 61.300 -0.002 0.000 1.357 6 I CB -0.158 37.841 38.000 -0.003 0.000 1.051 6 I HN -0.014 nan 8.210 nan 0.000 0.409 7 L N 1.349 122.572 121.223 -0.001 0.000 2.017 7 L HA -0.222 4.147 4.340 0.049 0.000 0.208 7 L C 2.119 178.990 176.870 0.000 0.000 1.073 7 L CA 2.047 56.887 54.840 -0.000 0.000 0.745 7 L CB -1.144 40.916 42.059 0.000 0.000 0.894 7 L HN 0.227 nan 8.230 nan 0.000 0.432 8 N N -0.522 118.179 118.700 0.002 0.000 2.094 8 N HA -0.299 4.471 4.740 0.049 0.000 0.191 8 N C 1.900 177.413 175.510 0.004 0.000 1.023 8 N CA 1.701 54.753 53.050 0.004 0.000 0.857 8 N CB -0.155 38.335 38.487 0.005 0.000 1.013 8 N HN 0.280 nan 8.380 nan 0.000 0.426 9 K N 0.610 121.011 120.400 0.002 0.000 2.025 9 K HA 0.017 4.366 4.320 0.049 0.000 0.207 9 K C 1.890 178.486 176.600 -0.007 0.000 1.049 9 K CA 1.229 57.516 56.287 0.000 0.000 0.933 9 K CB -0.610 31.887 32.500 -0.005 0.000 0.714 9 K HN 0.275 nan 8.250 nan 0.000 0.438 10 L N 0.641 121.858 121.223 -0.010 0.000 2.042 10 L HA -0.199 4.171 4.340 0.049 0.000 0.210 10 L C 2.375 179.242 176.870 -0.004 0.000 1.076 10 L CA 1.722 56.556 54.840 -0.011 0.000 0.749 10 L CB -0.456 41.600 42.059 -0.005 0.000 0.893 10 L HN 0.336 nan 8.230 nan 0.000 0.432 11 E N -0.187 120.012 120.200 -0.000 0.000 2.072 11 E HA -0.187 4.193 4.350 0.049 0.000 0.191 11 E C 2.320 178.921 176.600 0.002 0.000 0.985 11 E CA 1.555 57.956 56.400 0.001 0.000 0.801 11 E CB -0.058 29.643 29.700 0.002 0.000 0.750 11 E HN 0.557 nan 8.360 nan 0.000 0.452 12 S N 0.848 116.552 115.700 0.005 0.000 2.428 12 S HA -0.070 4.429 4.470 0.049 0.000 0.230 12 S C 2.080 176.688 174.600 0.014 0.000 1.014 12 S CA 0.447 58.653 58.200 0.010 0.000 0.957 12 S CB -0.385 62.828 63.200 0.021 0.000 0.784 12 S HN 0.138 nan 8.310 nan 0.000 0.499 13 L N 1.601 122.830 121.223 0.010 0.000 2.046 13 L HA -0.111 4.259 4.340 0.049 0.000 0.208 13 L C 2.487 179.365 176.870 0.013 0.000 1.077 13 L CA 1.325 56.172 54.840 0.012 0.000 0.747 13 L CB -0.765 41.272 42.059 -0.036 0.000 0.896 13 L HN 0.309 nan 8.230 nan 0.000 0.432 14 N N -0.574 118.129 118.700 0.005 0.000 2.188 14 N HA -0.162 4.608 4.740 0.049 0.000 0.184 14 N C 1.819 177.324 175.510 -0.008 0.000 1.018 14 N CA 0.904 53.957 53.050 0.004 0.000 0.858 14 N CB -0.199 38.291 38.487 0.005 0.000 0.989 14 N HN 0.299 nan 8.380 nan 0.000 0.426 15 Q N 0.650 120.442 119.800 -0.013 0.000 2.436 15 Q HA 0.006 4.375 4.340 0.049 0.000 0.209 15 Q C 0.227 176.194 176.000 -0.055 0.000 0.965 15 Q CA 0.666 56.454 55.803 -0.025 0.000 0.910 15 Q CB 0.127 28.854 28.738 -0.017 0.000 0.980 15 Q HN 0.572 nan 8.270 nan 0.000 0.491 16 E N 0.801 120.956 120.200 -0.075 0.000 2.585 16 E HA 0.045 4.425 4.350 0.049 0.000 0.206 16 E C -0.771 175.734 176.600 -0.160 0.000 1.007 16 E CA -0.147 56.138 56.400 -0.192 0.000 1.028 16 E CB 0.256 29.796 29.700 -0.266 0.000 1.087 16 E HN 0.247 nan 8.360 nan 0.000 0.455 17 E N -0.438 119.724 120.200 -0.064 0.000 2.103 17 E HA -0.279 4.101 4.350 0.049 0.000 0.186 17 E C -0.302 176.320 176.600 0.036 0.000 1.392 17 E CA 0.726 57.113 56.400 -0.021 0.000 0.691 17 E CB -2.052 27.629 29.700 -0.032 0.000 1.068 17 E HN 0.291 nan 8.360 nan 0.000 0.328 18 A N 1.769 124.644 122.820 0.093 0.000 2.548 18 A HA 0.367 4.717 4.320 0.049 0.000 0.247 18 A C 0.488 178.181 177.584 0.182 0.000 1.067 18 A CA 0.110 52.288 52.037 0.235 0.000 0.757 18 A CB 0.220 19.355 19.000 0.226 0.000 0.996 18 A HN 0.520 nan 8.150 nan 0.000 0.504 19 I N 2.731 123.441 120.570 0.233 0.000 2.304 19 I HA 0.155 4.355 4.170 0.049 0.000 0.291 19 I C 0.758 177.026 176.117 0.252 0.000 1.018 19 I CA -0.071 61.302 61.300 0.121 0.000 1.260 19 I CB 1.542 39.588 38.000 0.077 0.000 1.390 19 I HN 0.616 nan 8.210 nan 0.000 0.475 20 S N 7.080 122.867 115.700 0.145 0.000 2.474 20 S HA 0.409 4.908 4.470 0.049 0.000 0.276 20 S C 0.181 174.842 174.600 0.101 0.000 1.227 20 S CA -0.414 57.783 58.200 -0.004 0.000 1.050 20 S CB 0.282 63.226 63.200 -0.427 0.000 0.939 20 S HN 0.569 nan 8.310 nan 0.000 0.490 21 L N 5.888 127.196 121.223 0.142 0.000 3.154 21 L HA 0.377 4.747 4.340 0.049 0.000 0.266 21 L C -0.198 176.713 176.870 0.069 0.000 1.300 21 L CA -0.461 54.430 54.840 0.085 0.000 1.028 21 L CB -0.378 41.748 42.059 0.112 0.000 1.412 21 L HN 0.826 nan 8.230 nan 0.000 0.564 22 H N -2.819 116.276 119.070 0.041 0.000 2.908 22 H HA 0.625 5.210 4.556 0.048 0.000 0.350 22 H C -0.224 175.079 175.328 -0.043 0.000 1.217 22 H CA -1.209 54.843 56.048 0.006 0.000 1.168 22 H CB 0.893 30.675 29.762 0.035 0.000 1.891 22 H HN -0.137 nan 8.280 nan 0.000 0.566 23 V N -0.940 119.037 119.914 0.105 0.000 2.811 23 V HA 0.389 4.539 4.120 0.049 0.000 0.302 23 V C -2.269 173.868 176.094 0.070 0.000 1.063 23 V CA -1.414 60.892 62.300 0.011 0.000 1.088 23 V CB 0.247 32.080 31.823 0.018 0.000 0.982 23 V HN 0.868 nan 8.190 nan 0.000 0.485 24 P HA 0.327 nan 4.420 nan 0.000 0.279 24 P C 0.738 177.831 177.300 -0.344 0.000 1.276 24 P CA -0.092 62.898 63.100 -0.183 0.000 0.801 24 P CB 1.288 32.877 31.700 -0.185 0.000 1.127 25 G N -0.682 107.950 108.800 -0.279 0.000 2.848 25 G HA2 -0.151 3.839 3.960 0.049 0.000 0.208 25 G HA3 -0.151 3.839 3.960 0.049 0.000 0.208 25 G C 0.955 175.689 174.900 -0.277 0.000 1.152 25 G CA 0.450 45.376 45.100 -0.290 0.000 0.789 25 G HN 0.728 nan 8.290 nan 0.000 0.531 26 H N -1.263 117.715 119.070 -0.155 0.000 2.551 26 H HA 0.255 4.840 4.556 0.048 0.000 0.266 26 H C 0.876 176.162 175.328 -0.070 0.000 0.964 26 H CA 0.155 56.119 56.048 -0.140 0.000 1.180 26 H CB 0.247 29.945 29.762 -0.106 0.000 1.408 26 H HN 0.009 nan 8.280 nan 0.000 0.563 27 K N 1.172 121.437 120.400 -0.224 0.000 3.239 27 K HA -0.210 4.140 4.320 0.049 0.000 0.270 27 K C -0.624 176.022 176.600 0.077 0.000 1.049 27 K CA 0.815 57.059 56.287 -0.072 0.000 0.769 27 K CB -2.432 30.128 32.500 0.099 0.000 1.305 27 K HN 0.807 nan 8.250 nan 0.000 0.469 28 N N -0.378 118.391 118.700 0.115 0.000 2.758 28 N HA -0.227 4.543 4.740 0.049 0.000 0.248 28 N C 0.440 176.068 175.510 0.196 0.000 1.076 28 N CA 1.331 54.492 53.050 0.184 0.000 0.696 28 N CB -1.120 37.418 38.487 0.085 0.000 0.979 28 N HN 0.706 nan 8.380 nan 0.000 0.550 29 M N -2.035 117.767 119.600 0.337 0.000 2.576 29 M HA -0.282 4.228 4.480 0.049 0.000 0.200 29 M C 1.016 177.369 176.300 0.089 0.000 0.487 29 M CA 1.725 57.079 55.300 0.091 0.000 0.553 29 M CB -1.415 31.156 32.600 -0.048 0.000 2.042 29 M HN 0.525 nan 8.290 nan 0.000 0.758 30 T N -3.125 111.514 114.554 0.142 0.000 3.037 30 T HA 0.314 4.693 4.350 0.049 0.000 0.252 30 T C 0.679 175.468 174.700 0.149 0.000 1.073 30 T CA -0.152 62.035 62.100 0.146 0.000 1.091 30 T CB 0.609 69.601 68.868 0.207 0.000 0.935 30 T HN 0.369 nan 8.240 nan 0.000 0.488 31 I N 2.190 122.841 120.570 0.135 0.000 2.404 31 I HA 0.666 4.865 4.170 0.049 0.000 0.293 31 I C 1.113 177.200 176.117 -0.049 0.000 0.992 31 I CA 0.013 61.391 61.300 0.131 0.000 1.149 31 I CB 0.461 38.474 38.000 0.022 0.000 1.315 31 I HN 0.632 nan 8.210 nan 0.000 0.446 32 G N 5.792 114.509 108.800 -0.139 0.000 2.526 32 G HA2 -0.162 3.828 3.960 0.049 0.000 0.250 32 G HA3 -0.162 3.828 3.960 0.049 0.000 0.250 32 G C -0.545 174.075 174.900 -0.466 0.000 1.289 32 G CA -0.559 44.215 45.100 -0.544 0.000 0.947 32 G HN 0.724 nan 8.290 nan 0.000 0.517 33 H N 0.021 119.111 119.070 0.034 0.000 2.549 33 H HA 0.433 5.018 4.556 0.049 0.000 0.253 33 H C 1.716 177.059 175.328 0.024 0.000 1.170 33 H CA -0.384 55.706 56.048 0.071 0.000 0.943 33 H CB 0.288 30.118 29.762 0.112 0.000 1.849 33 H HN 0.283 nan 8.280 nan 0.000 0.603 34 L N 0.543 121.786 121.223 0.032 0.000 2.610 34 L HA -0.045 4.325 4.340 0.049 0.000 0.232 34 L C 1.908 178.767 176.870 -0.019 0.000 1.149 34 L CA 0.652 55.481 54.840 -0.018 0.000 0.872 34 L CB -0.157 41.830 42.059 -0.119 0.000 0.992 34 L HN 0.406 nan 8.230 nan 0.000 0.447 35 S N -1.188 114.521 115.700 0.016 0.000 2.507 35 S HA -0.182 4.317 4.470 0.049 0.000 0.235 35 S C 1.670 176.292 174.600 0.036 0.000 0.988 35 S CA 0.587 58.801 58.200 0.022 0.000 0.944 35 S CB -0.162 63.064 63.200 0.044 0.000 0.762 35 S HN 0.532 nan 8.310 nan 0.000 0.526 36 Q N 0.279 120.111 119.800 0.054 0.000 2.435 36 Q HA 0.258 4.627 4.340 0.049 0.000 0.207 36 Q C 0.183 176.198 176.000 0.026 0.000 0.956 36 Q CA 0.278 56.109 55.803 0.047 0.000 0.917 36 Q CB -0.098 28.677 28.738 0.063 0.000 0.997 36 Q HN 0.586 nan 8.270 nan 0.000 0.497 37 L N 0.118 121.349 121.223 0.012 0.000 2.399 37 L HA 0.320 4.689 4.340 0.049 0.000 0.266 37 L C 0.181 177.048 176.870 -0.006 0.000 1.114 37 L CA -0.412 54.428 54.840 -0.001 0.000 0.804 37 L CB 1.376 43.426 42.059 -0.015 0.000 1.146 37 L HN -0.099 nan 8.230 nan 0.000 0.451 38 S N 0.913 116.609 115.700 -0.006 0.000 2.569 38 S HA 0.423 4.923 4.470 0.049 0.000 0.280 38 S C 0.420 175.015 174.600 -0.009 0.000 1.111 38 S CA -0.732 57.463 58.200 -0.008 0.000 0.887 38 S CB 1.791 64.988 63.200 -0.005 0.000 1.095 38 S HN 0.670 nan 8.310 nan 0.000 0.476 39 M N 1.934 121.528 119.600 -0.010 0.000 2.630 39 M HA -0.019 4.490 4.480 0.049 0.000 0.254 39 M C 1.607 177.903 176.300 -0.007 0.000 1.092 39 M CA 0.808 56.103 55.300 -0.007 0.000 1.087 39 M CB -0.613 31.982 32.600 -0.008 0.000 1.453 39 M HN 0.720 nan 8.290 nan 0.000 0.509 40 T N 0.888 115.436 114.554 -0.009 0.000 2.881 40 T HA -0.076 4.304 4.350 0.049 0.000 0.270 40 T C 1.486 176.174 174.700 -0.020 0.000 1.068 40 T CA 1.089 63.181 62.100 -0.013 0.000 1.131 40 T CB -0.129 68.731 68.868 -0.012 0.000 0.871 40 T HN 0.456 nan 8.240 nan 0.000 0.479 41 M N 0.871 120.462 119.600 -0.015 0.000 2.618 41 M HA 0.123 4.633 4.480 0.049 0.000 0.240 41 M C 0.364 176.659 176.300 -0.009 0.000 1.123 41 M CA 0.202 55.490 55.300 -0.019 0.000 1.060 41 M CB -0.085 32.512 32.600 -0.004 0.000 1.535 41 M HN -0.070 nan 8.290 nan 0.000 0.507 42 D N 2.492 122.892 120.400 -0.000 0.000 2.455 42 D HA 0.144 4.814 4.640 0.049 0.000 0.234 42 D C -0.077 176.221 176.300 -0.004 0.000 1.224 42 D CA 0.455 54.469 54.000 0.023 0.000 0.999 42 D CB 0.398 41.209 40.800 0.020 0.000 1.072 42 D HN 0.179 nan 8.370 nan 0.000 0.514 43 K N 1.034 121.406 120.400 -0.047 0.000 1.950 43 K HA 0.678 5.028 4.320 0.049 0.000 0.259 43 K C -0.008 176.523 176.600 -0.115 0.000 1.013 43 K CA -0.861 55.343 56.287 -0.137 0.000 1.147 43 K CB 1.214 33.558 32.500 -0.259 0.000 2.115 43 K HN 0.174 nan 8.250 nan 0.000 0.877 44 T N -0.227 114.182 114.554 -0.241 0.000 2.648 44 T HA 0.062 4.442 4.350 0.049 0.000 0.304 44 T C -1.374 173.276 174.700 -0.084 0.000 1.312 44 T CA -0.708 61.373 62.100 -0.031 0.000 1.023 44 T CB 1.000 69.881 68.868 0.021 0.000 1.612 44 T HN 0.601 nan 8.240 nan 0.000 0.487 45 E N 2.350 122.612 120.200 0.104 0.000 2.975 45 E HA 0.201 4.581 4.350 0.049 0.000 0.301 45 E C 0.799 177.410 176.600 0.018 0.000 1.554 45 E CA -0.245 56.217 56.400 0.103 0.000 1.716 45 E CB -1.061 28.723 29.700 0.140 0.000 1.365 45 E HN 0.596 nan 8.360 nan 0.000 0.469 46 I N -2.663 117.879 120.570 -0.048 0.000 2.882 46 I HA 0.324 4.524 4.170 0.049 0.000 0.286 46 I C -2.215 173.883 176.117 -0.032 0.000 1.139 46 I CA -2.845 58.428 61.300 -0.046 0.000 1.379 46 I CB 0.031 37.987 38.000 -0.073 0.000 1.410 46 I HN -0.121 nan 8.210 nan 0.000 0.594 47 P HA 0.146 nan 4.420 nan 0.000 0.264 47 P C 0.661 177.951 177.300 -0.017 0.000 1.193 47 P CA 0.950 64.044 63.100 -0.009 0.000 0.763 47 P CB 0.845 32.541 31.700 -0.007 0.000 0.810 48 G N 2.069 110.867 108.800 -0.004 0.000 2.493 48 G HA2 -0.184 3.805 3.960 0.049 0.000 0.206 48 G HA3 -0.184 3.805 3.960 0.049 0.000 0.206 48 G C -0.179 174.722 174.900 0.002 0.000 1.109 48 G CA -0.405 44.692 45.100 -0.006 0.000 0.689 48 G HN 0.473 nan 8.290 nan 0.000 0.516 49 L N 1.188 122.397 121.223 -0.023 0.000 2.399 49 L HA 0.564 4.934 4.340 0.049 0.000 0.266 49 L C 1.095 178.029 176.870 0.107 0.000 1.114 49 L CA -0.741 54.110 54.840 0.017 0.000 0.804 49 L CB 0.937 42.867 42.059 -0.215 0.000 1.146 49 L HN 0.283 nan 8.230 nan 0.000 0.451 50 D N 0.070 120.591 120.400 0.202 0.000 2.428 50 D HA 0.115 4.785 4.640 0.049 0.000 0.272 50 D C -0.713 175.691 176.300 0.172 0.000 1.195 50 D CA 0.157 54.250 54.000 0.155 0.000 1.105 50 D CB 0.656 41.537 40.800 0.134 0.000 1.109 50 D HN 0.554 nan 8.370 nan 0.000 0.433 51 D N -0.048 120.433 120.400 0.135 0.000 2.484 51 D HA -0.016 4.654 4.640 0.049 0.000 0.206 51 D C 0.614 176.936 176.300 0.037 0.000 1.322 51 D CA -0.401 53.664 54.000 0.109 0.000 0.913 51 D CB 0.891 41.774 40.800 0.139 0.000 1.559 51 D HN 0.179 nan 8.370 nan 0.000 0.565 52 L N 4.730 125.876 121.223 -0.127 0.000 2.127 52 L HA -0.112 4.258 4.340 0.049 0.000 0.211 52 L C 1.603 178.373 176.870 -0.167 0.000 1.089 52 L CA 1.957 56.671 54.840 -0.211 0.000 0.757 52 L CB -0.438 41.377 42.059 -0.406 0.000 0.899 52 L HN 0.513 nan 8.230 nan 0.000 0.434 53 H N -2.317 116.837 119.070 0.140 0.000 2.551 53 H HA 0.193 4.776 4.556 0.046 0.000 0.266 53 H C 0.160 175.595 175.328 0.177 0.000 0.964 53 H CA 0.493 56.644 56.048 0.172 0.000 1.180 53 H CB 0.019 29.916 29.762 0.225 0.000 1.408 53 H HN 0.470 nan 8.280 nan 0.000 0.563 54 H N -0.119 119.028 119.070 0.130 0.000 2.695 54 H HA 0.204 4.788 4.556 0.048 0.000 0.222 54 H C -2.518 172.851 175.328 0.070 0.000 1.412 54 H CA -1.464 54.641 56.048 0.095 0.000 1.347 54 H CB 0.990 30.805 29.762 0.088 0.000 1.858 54 H HN 0.142 nan 8.280 nan 0.000 0.519 55 P HA 0.186 nan 4.420 nan 0.000 0.287 55 P C 0.181 177.522 177.300 0.067 0.000 1.294 55 P CA -0.070 63.082 63.100 0.085 0.000 0.776 55 P CB 1.682 33.414 31.700 0.053 0.000 0.889 56 E N 1.718 121.960 120.200 0.071 0.000 2.801 56 E HA 0.105 4.485 4.350 0.049 0.000 0.212 56 E C 0.088 176.717 176.600 0.047 0.000 0.963 56 E CA 0.076 56.508 56.400 0.053 0.000 1.247 56 E CB 1.143 30.879 29.700 0.060 0.000 1.076 56 E HN 0.551 nan 8.360 nan 0.000 0.504 57 E N -0.514 119.718 120.200 0.054 0.000 4.452 57 E HA 0.158 4.538 4.350 0.049 0.000 0.189 57 E C 1.304 177.938 176.600 0.058 0.000 1.163 57 E CA -0.192 56.239 56.400 0.051 0.000 0.841 57 E CB 0.473 30.205 29.700 0.054 0.000 2.367 57 E HN -0.149 nan 8.360 nan 0.000 0.483 58 V N 1.579 121.535 119.914 0.071 0.000 2.515 58 V HA -0.173 3.977 4.120 0.049 0.000 0.250 58 V C 2.168 178.324 176.094 0.103 0.000 1.058 58 V CA 1.569 63.918 62.300 0.080 0.000 1.064 58 V CB -0.425 31.450 31.823 0.085 0.000 0.675 58 V HN 0.382 nan 8.190 nan 0.000 0.461 59 I N -0.664 119.976 120.570 0.117 0.000 2.500 59 I HA -0.144 4.056 4.170 0.049 0.000 0.252 59 I C 2.284 178.462 176.117 0.102 0.000 1.142 59 I CA 0.850 62.243 61.300 0.156 0.000 1.451 59 I CB -0.163 37.921 38.000 0.139 0.000 1.093 59 I HN 0.302 nan 8.210 nan 0.000 0.430 60 L N 1.153 122.403 121.223 0.046 0.000 2.017 60 L HA -0.190 4.180 4.340 0.049 0.000 0.208 60 L C 2.366 179.227 176.870 -0.015 0.000 1.073 60 L CA 1.942 56.776 54.840 -0.011 0.000 0.745 60 L CB -0.546 41.514 42.059 0.002 0.000 0.894 60 L HN 0.038 nan 8.230 nan 0.000 0.432 61 K N -1.083 119.331 120.400 0.023 0.000 2.057 61 K HA -0.161 4.188 4.320 0.049 0.000 0.207 61 K C 2.351 178.977 176.600 0.043 0.000 1.049 61 K CA 1.527 57.830 56.287 0.027 0.000 0.931 61 K CB -0.397 32.126 32.500 0.039 0.000 0.714 61 K HN 0.358 nan 8.250 nan 0.000 0.440 62 S N 0.692 116.448 115.700 0.092 0.000 2.382 62 S HA -0.117 4.383 4.470 0.049 0.000 0.228 62 S C 1.943 176.602 174.600 0.099 0.000 1.027 62 S CA 1.122 59.425 58.200 0.171 0.000 0.991 62 S CB -0.073 63.310 63.200 0.305 0.000 0.823 62 S HN 0.167 nan 8.310 nan 0.000 0.469 63 M N 0.837 120.375 119.600 -0.103 0.000 2.108 63 M HA -0.092 4.417 4.480 0.049 0.000 0.261 63 M C 2.346 178.522 176.300 -0.208 0.000 1.066 63 M CA 1.388 56.452 55.300 -0.394 0.000 1.107 63 M CB -0.254 32.057 32.600 -0.482 0.000 1.356 63 M HN 0.073 nan 8.290 nan 0.000 0.406 64 K N 0.241 120.576 120.400 -0.107 0.000 2.063 64 K HA -0.151 4.199 4.320 0.049 0.000 0.208 64 K C 1.919 178.512 176.600 -0.012 0.000 1.048 64 K CA 1.512 57.765 56.287 -0.057 0.000 0.928 64 K CB -0.290 32.191 32.500 -0.031 0.000 0.713 64 K HN 0.378 nan 8.250 nan 0.000 0.442 65 Q N 0.130 119.943 119.800 0.021 0.000 2.297 65 Q HA -0.034 4.336 4.340 0.049 0.000 0.204 65 Q C 1.956 178.011 176.000 0.090 0.000 0.962 65 Q CA 0.717 56.558 55.803 0.063 0.000 0.879 65 Q CB -0.051 28.742 28.738 0.092 0.000 0.947 65 Q HN 0.135 nan 8.270 nan 0.000 0.462 66 V N 0.951 120.909 119.914 0.073 0.000 3.141 66 V HA -0.099 4.050 4.120 0.049 0.000 0.265 66 V C 1.195 177.387 176.094 0.162 0.000 1.126 66 V CA 0.363 62.738 62.300 0.125 0.000 1.141 66 V CB -0.811 30.997 31.823 -0.026 0.000 0.743 66 V HN 0.305 nan 8.190 nan 0.000 0.492 67 E N 0.981 121.232 120.200 0.084 0.000 2.465 67 E HA -0.058 4.321 4.350 0.049 0.000 0.260 67 E C 0.855 177.446 176.600 -0.015 0.000 0.980 67 E CA 0.313 56.747 56.400 0.056 0.000 0.927 67 E CB 0.481 30.190 29.700 0.015 0.000 0.934 67 E HN 0.404 nan 8.360 nan 0.000 0.459 68 K N 2.412 122.721 120.400 -0.151 0.000 2.399 68 K HA 0.097 4.447 4.320 0.049 0.000 0.196 68 K C 0.202 176.741 176.600 -0.102 0.000 1.117 68 K CA -0.049 56.120 56.287 -0.197 0.000 0.965 68 K CB 0.570 32.817 32.500 -0.422 0.000 0.983 68 K HN 0.475 nan 8.250 nan 0.000 0.531 69 H N -0.346 118.599 119.070 -0.209 0.000 2.771 69 H HA 0.094 4.680 4.556 0.050 0.000 0.361 69 H C 0.241 175.582 175.328 0.020 0.000 1.108 69 H CA -0.155 55.845 56.048 -0.081 0.000 1.201 69 H CB 2.188 31.886 29.762 -0.105 0.000 1.681 69 H HN 0.024 nan 8.280 nan 0.000 0.534 70 S N 1.823 117.457 115.700 -0.110 0.000 2.515 70 S HA -0.092 4.408 4.470 0.049 0.000 0.231 70 S C 0.568 175.181 174.600 0.022 0.000 0.987 70 S CA 0.728 58.902 58.200 -0.043 0.000 0.936 70 S CB 0.148 63.281 63.200 -0.112 0.000 0.766 70 S HN 0.504 nan 8.310 nan 0.000 0.528 71 D N 0.234 120.748 120.400 0.189 0.000 2.349 71 D HA 0.194 4.864 4.640 0.049 0.000 0.224 71 D C -0.636 175.381 176.300 -0.471 0.000 1.029 71 D CA 0.466 54.381 54.000 -0.142 0.000 0.879 71 D CB 0.006 40.724 40.800 -0.136 0.000 0.906 71 D HN 0.478 nan 8.370 nan 0.000 0.528 72 Y N 0.211 120.466 120.300 -0.075 0.000 2.536 72 Y HA 0.332 4.911 4.550 0.048 0.000 0.347 72 Y C 0.099 176.015 175.900 0.027 0.000 1.000 72 Y CA -1.208 56.882 58.100 -0.017 0.000 1.051 72 Y CB 1.533 40.017 38.460 0.040 0.000 1.259 72 Y HN -0.322 nan 8.280 nan 0.000 0.468 73 D N 1.131 121.667 120.400 0.227 0.000 2.256 73 D HA 0.369 5.039 4.640 0.049 0.000 0.240 73 D C -0.072 176.256 176.300 0.048 0.000 1.062 73 D CA -0.171 53.866 54.000 0.061 0.000 0.832 73 D CB 1.953 42.783 40.800 0.051 0.000 1.135 73 D HN 0.793 nan 8.370 nan 0.000 0.484 74 G N 1.527 110.221 108.800 -0.177 0.000 2.377 74 G HA2 0.444 4.433 3.960 0.049 0.000 0.299 74 G HA3 0.444 4.433 3.960 0.049 0.000 0.299 74 G C -1.152 173.221 174.900 -0.878 0.000 1.150 74 G CA -0.281 44.591 45.100 -0.379 0.000 0.847 74 G HN 0.325 nan 8.290 nan 0.000 0.501 75 Y N 0.636 120.671 120.300 -0.441 0.000 2.361 75 Y HA 0.417 4.997 4.550 0.050 0.000 0.337 75 Y C -0.275 175.393 175.900 -0.386 0.000 0.965 75 Y CA -0.914 56.957 58.100 -0.381 0.000 1.091 75 Y CB 1.729 40.079 38.460 -0.183 0.000 1.182 75 Y HN 0.421 nan 8.280 nan 0.000 0.450 76 F N 3.682 123.560 119.950 -0.119 0.000 2.518 76 F HA 0.278 4.832 4.527 0.045 0.000 0.359 76 F C -0.011 175.717 175.800 -0.121 0.000 1.118 76 F CA -0.471 57.419 58.000 -0.183 0.000 1.287 76 F CB 0.194 39.086 39.000 -0.181 0.000 1.132 76 F HN 0.213 nan 8.300 nan 0.000 0.587 77 L N 4.011 125.272 121.223 0.063 0.000 2.349 77 L HA 0.364 4.734 4.340 0.049 0.000 0.278 77 L C 0.567 177.431 176.870 -0.011 0.000 0.996 77 L CA -0.679 54.173 54.840 0.020 0.000 0.825 77 L CB 1.823 43.876 42.059 -0.011 0.000 1.243 77 L HN 0.587 nan 8.230 nan 0.000 0.412 78 V N -1.096 118.812 119.914 -0.009 0.000 3.644 78 V HA 0.193 4.342 4.120 0.049 0.000 0.267 78 V C 0.838 176.915 176.094 -0.028 0.000 1.277 78 V CA 0.479 62.754 62.300 -0.042 0.000 1.096 78 V CB 0.079 31.867 31.823 -0.057 0.000 0.828 78 V HN 0.818 nan 8.190 nan 0.000 0.446 79 N N 1.629 120.332 118.700 0.006 0.000 2.546 79 N HA 0.466 5.235 4.740 0.049 0.000 0.286 79 N C 0.652 176.164 175.510 0.004 0.000 1.259 79 N CA 0.815 53.873 53.050 0.012 0.000 0.939 79 N CB 0.090 38.611 38.487 0.057 0.000 1.243 79 N HN 0.834 nan 8.380 nan 0.000 0.511 80 G N -0.388 108.401 108.800 -0.018 0.000 2.804 80 G HA2 -0.298 3.692 3.960 0.049 0.000 0.230 80 G HA3 -0.298 3.692 3.960 0.049 0.000 0.230 80 G C 0.807 175.715 174.900 0.013 0.000 1.386 80 G CA -0.011 45.097 45.100 0.013 0.000 0.875 80 G HN 0.224 nan 8.290 nan 0.000 0.557 81 T N 0.615 115.175 114.554 0.010 0.000 2.915 81 T HA -0.067 4.313 4.350 0.049 0.000 0.269 81 T C 2.725 177.385 174.700 -0.067 0.000 1.071 81 T CA 2.417 64.490 62.100 -0.044 0.000 1.132 81 T CB -0.521 68.296 68.868 -0.084 0.000 0.878 81 T HN 0.781 nan 8.240 nan 0.000 0.479 82 T N 2.327 116.846 114.554 -0.059 0.000 2.592 82 T HA -0.218 4.161 4.350 0.049 0.000 0.267 82 T C 2.416 177.075 174.700 -0.068 0.000 1.060 82 T CA 2.079 64.157 62.100 -0.037 0.000 1.167 82 T CB -0.680 68.208 68.868 0.032 0.000 0.863 82 T HN 0.666 nan 8.240 nan 0.000 0.431 83 S N 1.269 116.949 115.700 -0.032 0.000 2.370 83 S HA -0.053 4.447 4.470 0.049 0.000 0.226 83 S C 2.383 176.933 174.600 -0.083 0.000 1.033 83 S CA 1.391 59.576 58.200 -0.025 0.000 1.011 83 S CB -1.264 61.981 63.200 0.075 0.000 0.852 83 S HN 0.575 nan 8.310 nan 0.000 0.457 84 G N 1.969 110.733 108.800 -0.060 0.000 2.446 84 G HA2 -0.103 3.887 3.960 0.049 0.000 0.217 84 G HA3 -0.103 3.887 3.960 0.049 0.000 0.217 84 G C 1.429 176.253 174.900 -0.127 0.000 1.168 84 G CA 1.009 46.066 45.100 -0.071 0.000 0.771 84 G HN 0.552 nan 8.290 nan 0.000 0.551 85 I N 0.416 120.905 120.570 -0.135 0.000 2.208 85 I HA -0.158 4.042 4.170 0.049 0.000 0.245 85 I C 2.737 178.696 176.117 -0.263 0.000 1.097 85 I CA 0.728 61.932 61.300 -0.159 0.000 1.363 85 I CB -0.175 37.756 38.000 -0.115 0.000 1.051 85 I HN 0.135 nan 8.210 nan 0.000 0.413 86 L N -0.350 120.638 121.223 -0.392 0.000 2.046 86 L HA -0.218 4.152 4.340 0.049 0.000 0.208 86 L C 2.636 179.015 176.870 -0.818 0.000 1.077 86 L CA 1.242 55.626 54.840 -0.761 0.000 0.747 86 L CB -0.579 40.735 42.059 -1.242 0.000 0.896 86 L HN 0.175 nan 8.230 nan 0.000 0.432 87 S N -0.631 114.766 115.700 -0.506 0.000 2.355 87 S HA -0.132 4.367 4.470 0.049 0.000 0.222 87 S C 2.052 176.572 174.600 -0.133 0.000 1.031 87 S CA 1.145 59.255 58.200 -0.150 0.000 0.993 87 S CB -0.204 63.019 63.200 0.037 0.000 0.859 87 S HN 0.146 nan 8.310 nan 0.000 0.453 88 V N 2.232 122.037 119.914 -0.182 0.000 2.261 88 V HA -0.171 3.978 4.120 0.049 0.000 0.246 88 V C 2.092 178.144 176.094 -0.071 0.000 1.047 88 V CA 1.634 63.806 62.300 -0.213 0.000 1.015 88 V CB -0.624 30.979 31.823 -0.367 0.000 0.642 88 V HN 0.445 nan 8.190 nan 0.000 0.446 89 I N -0.453 120.039 120.570 -0.130 0.000 2.252 89 I HA -0.266 3.934 4.170 0.049 0.000 0.245 89 I C 2.645 178.731 176.117 -0.051 0.000 1.102 89 I CA 1.469 62.727 61.300 -0.070 0.000 1.385 89 I CB -0.386 37.513 38.000 -0.168 0.000 1.064 89 I HN 0.335 nan 8.210 nan 0.000 0.414 90 Q N 1.277 120.950 119.800 -0.211 0.000 2.152 90 Q HA -0.237 4.133 4.340 0.049 0.000 0.206 90 Q C 2.286 178.101 176.000 -0.309 0.000 0.985 90 Q CA 2.477 58.080 55.803 -0.333 0.000 0.863 90 Q CB -0.356 28.014 28.738 -0.614 0.000 0.904 90 Q HN 0.596 nan 8.270 nan 0.000 0.422 91 S N -1.398 114.184 115.700 -0.197 0.000 2.447 91 S HA -0.094 4.405 4.470 0.049 0.000 0.233 91 S C 1.386 175.713 174.600 -0.455 0.000 1.006 91 S CA 0.779 58.889 58.200 -0.149 0.000 0.957 91 S CB -0.500 62.633 63.200 -0.111 0.000 0.773 91 S HN 0.401 nan 8.310 nan 0.000 0.507 92 F N 2.687 122.501 119.950 -0.227 0.000 2.797 92 F HA 0.188 4.742 4.527 0.045 0.000 0.302 92 F C 2.585 178.274 175.800 -0.184 0.000 1.130 92 F CA 0.252 58.117 58.000 -0.224 0.000 1.387 92 F CB -0.260 38.682 39.000 -0.096 0.000 1.107 92 F HN 0.341 nan 8.300 nan 0.000 0.577 93 S N -0.245 115.431 115.700 -0.039 0.000 2.370 93 S HA -0.239 4.260 4.470 0.049 0.000 0.226 93 S C 1.723 176.301 174.600 -0.036 0.000 1.033 93 S CA 1.132 59.313 58.200 -0.032 0.000 1.011 93 S CB -0.387 62.786 63.200 -0.045 0.000 0.852 93 S HN 0.345 nan 8.310 nan 0.000 0.457 94 Q N 0.845 120.601 119.800 -0.073 0.000 2.444 94 Q HA 0.329 4.699 4.340 0.049 0.000 0.206 94 Q C -0.215 175.759 176.000 -0.045 0.000 0.948 94 Q CA 0.521 56.291 55.803 -0.054 0.000 0.946 94 Q CB -0.084 28.618 28.738 -0.060 0.000 1.027 94 Q HN 0.523 nan 8.270 nan 0.000 0.513 95 K N 0.552 120.925 120.400 -0.045 0.000 2.098 95 K HA 0.211 4.560 4.320 0.049 0.000 0.258 95 K C 0.130 176.752 176.600 0.037 0.000 0.973 95 K CA -0.489 55.806 56.287 0.013 0.000 0.898 95 K CB 1.046 33.582 32.500 0.059 0.000 1.057 95 K HN -0.297 nan 8.250 nan 0.000 0.447 96 K N 1.111 121.543 120.400 0.053 0.000 2.185 96 K HA 0.557 4.906 4.320 0.049 0.000 0.271 96 K C 0.093 176.699 176.600 0.009 0.000 1.013 96 K CA 0.493 56.807 56.287 0.045 0.000 0.943 96 K CB 1.035 33.576 32.500 0.070 0.000 0.998 96 K HN 0.759 nan 8.250 nan 0.000 0.468 97 G N 2.349 111.122 108.800 -0.045 0.000 2.541 97 G HA2 -0.140 3.850 3.960 0.049 0.000 0.686 97 G HA3 -0.140 3.850 3.960 0.049 0.000 0.686 97 G C -1.341 173.328 174.900 -0.384 0.000 1.286 97 G CA -0.351 44.526 45.100 -0.371 0.000 0.894 97 G HN 0.676 nan 8.290 nan 0.000 0.575 98 D N -1.060 118.991 120.400 -0.580 0.000 2.384 98 D HA 0.677 5.347 4.640 0.049 0.000 0.250 98 D C 0.420 176.557 176.300 -0.271 0.000 1.029 98 D CA -1.025 52.824 54.000 -0.252 0.000 0.990 98 D CB 1.018 41.776 40.800 -0.069 0.000 1.175 98 D HN 0.655 nan 8.370 nan 0.000 0.532 99 I N 0.540 120.989 120.570 -0.202 0.000 2.315 99 I HA 0.172 4.371 4.170 0.049 0.000 0.291 99 I C -0.384 175.608 176.117 -0.208 0.000 1.006 99 I CA -1.109 60.048 61.300 -0.239 0.000 1.265 99 I CB 1.169 39.008 38.000 -0.269 0.000 1.387 99 I HN 0.223 nan 8.210 nan 0.000 0.475 100 L N 8.377 129.503 121.223 -0.162 0.000 2.350 100 L HA 0.497 4.867 4.340 0.049 0.000 0.275 100 L C -0.484 176.290 176.870 -0.160 0.000 1.099 100 L CA 0.449 55.230 54.840 -0.099 0.000 0.808 100 L CB 0.801 42.846 42.059 -0.024 0.000 1.149 100 L HN 0.537 nan 8.230 nan 0.000 0.442 101 M N 4.368 123.857 119.600 -0.185 0.000 2.324 101 M HA 0.518 5.028 4.480 0.049 0.000 0.288 101 M C -0.299 175.984 176.300 -0.027 0.000 1.097 101 M CA -0.630 54.553 55.300 -0.196 0.000 0.928 101 M CB 1.990 34.310 32.600 -0.467 0.000 1.648 101 M HN 0.709 nan 8.290 nan 0.000 0.460 102 A N 2.182 124.999 122.820 -0.005 0.000 2.520 102 A HA 0.233 4.583 4.320 0.049 0.000 0.235 102 A C 0.797 178.403 177.584 0.037 0.000 1.065 102 A CA 0.143 52.177 52.037 -0.006 0.000 0.764 102 A CB 0.300 19.291 19.000 -0.014 0.000 1.002 102 A HN 1.007 nan 8.150 nan 0.000 0.502 103 R N 0.722 121.128 120.500 -0.156 0.000 2.276 103 R HA -0.074 4.296 4.340 0.049 0.000 0.203 103 R C 0.342 176.511 176.300 -0.218 0.000 1.017 103 R CA 1.022 56.940 56.100 -0.303 0.000 1.010 103 R CB -0.008 29.804 30.300 -0.814 0.000 0.900 103 R HN 0.880 nan 8.270 nan 0.000 0.469 104 N N 0.300 118.911 118.700 -0.149 0.000 2.376 104 N HA -0.010 4.759 4.740 0.049 0.000 0.249 104 N C 0.191 175.787 175.510 0.143 0.000 1.140 104 N CA -0.196 52.924 53.050 0.117 0.000 0.870 104 N CB -0.027 38.589 38.487 0.215 0.000 1.124 104 N HN -0.110 nan 8.380 nan 0.000 0.505 105 V N -1.634 118.324 119.914 0.073 0.000 2.843 105 V HA 0.107 4.256 4.120 0.049 0.000 0.305 105 V C 0.998 177.139 176.094 0.078 0.000 1.065 105 V CA -0.731 61.595 62.300 0.043 0.000 1.116 105 V CB 0.400 32.175 31.823 -0.080 0.000 0.968 105 V HN 0.382 nan 8.190 nan 0.000 0.487 106 H N 3.673 122.742 119.070 -0.000 0.000 2.607 106 H HA 0.174 4.749 4.556 0.032 0.000 0.367 106 H C 1.306 176.575 175.328 -0.098 0.000 1.181 106 H CA 0.326 56.376 56.048 0.003 0.000 1.402 106 H CB 1.370 31.139 29.762 0.012 0.000 1.474 106 H HN 0.936 nan 8.280 nan 0.000 0.596 107 K N 0.937 120.920 120.400 -0.696 0.000 2.152 107 K HA -0.161 4.188 4.320 0.049 0.000 0.206 107 K C 1.804 177.988 176.600 -0.693 0.000 1.048 107 K CA 1.788 57.699 56.287 -0.627 0.000 0.933 107 K CB -0.181 31.965 32.500 -0.589 0.000 0.721 107 K HN 0.485 nan 8.250 nan 0.000 0.447 108 S N 1.043 116.644 115.700 -0.164 0.000 2.419 108 S HA -0.094 4.406 4.470 0.049 0.000 0.233 108 S C 2.067 176.632 174.600 -0.059 0.000 1.016 108 S CA 1.059 59.287 58.200 0.046 0.000 0.974 108 S CB -0.614 62.728 63.200 0.238 0.000 0.786 108 S HN 0.169 nan 8.310 nan 0.000 0.492 109 V N 2.170 122.021 119.914 -0.105 0.000 2.307 109 V HA -0.075 4.075 4.120 0.049 0.000 0.245 109 V C 2.524 178.467 176.094 -0.253 0.000 1.045 109 V CA 1.652 63.847 62.300 -0.175 0.000 1.024 109 V CB -0.808 30.907 31.823 -0.180 0.000 0.651 109 V HN 0.471 nan 8.190 nan 0.000 0.449 110 L N -0.821 120.210 121.223 -0.320 0.000 2.093 110 L HA -0.151 4.219 4.340 0.049 0.000 0.208 110 L C 2.488 179.313 176.870 -0.075 0.000 1.085 110 L CA 1.641 56.289 54.840 -0.320 0.000 0.755 110 L CB -0.861 41.022 42.059 -0.294 0.000 0.904 110 L HN 0.453 nan 8.230 nan 0.000 0.435 111 H N -0.325 118.717 119.070 -0.046 0.000 2.352 111 H HA -0.148 4.457 4.556 0.080 0.000 0.299 111 H C 2.364 177.670 175.328 -0.037 0.000 1.097 111 H CA 0.846 56.889 56.048 -0.008 0.000 1.311 111 H CB 0.102 29.865 29.762 0.003 0.000 1.377 111 H HN 0.401 nan 8.280 nan 0.000 0.504 112 A N 1.092 123.925 122.820 0.022 0.000 1.873 112 A HA -0.114 4.235 4.320 0.049 0.000 0.215 112 A C 2.363 179.913 177.584 -0.056 0.000 1.186 112 A CA 1.005 53.000 52.037 -0.071 0.000 0.616 112 A CB -0.683 18.217 19.000 -0.165 0.000 0.823 112 A HN 0.285 nan 8.150 nan 0.000 0.442 113 L N -0.465 120.708 121.223 -0.083 0.000 2.079 113 L HA -0.199 4.170 4.340 0.049 0.000 0.210 113 L C 2.436 179.350 176.870 0.073 0.000 1.081 113 L CA 1.813 56.629 54.840 -0.041 0.000 0.752 113 L CB -0.580 41.399 42.059 -0.132 0.000 0.896 113 L HN 0.529 nan 8.230 nan 0.000 0.433 114 D N 0.706 121.172 120.400 0.111 0.000 2.103 114 D HA -0.160 4.510 4.640 0.049 0.000 0.199 114 D C 2.235 178.587 176.300 0.086 0.000 0.978 114 D CA 1.453 55.537 54.000 0.139 0.000 0.829 114 D CB 0.225 41.127 40.800 0.171 0.000 0.981 114 D HN 0.449 nan 8.370 nan 0.000 0.464 115 I N -0.167 120.449 120.570 0.076 0.000 2.315 115 I HA -0.145 4.055 4.170 0.049 0.000 0.248 115 I C 2.176 178.327 176.117 0.057 0.000 1.117 115 I CA 1.455 62.798 61.300 0.071 0.000 1.404 115 I CB -0.601 37.462 38.000 0.104 0.000 1.071 115 I HN -0.067 nan 8.210 nan 0.000 0.419 116 S N -0.209 115.513 115.700 0.037 0.000 2.528 116 S HA 0.010 4.509 4.470 0.049 0.000 0.219 116 S C 0.885 175.495 174.600 0.017 0.000 0.985 116 S CA -0.192 58.016 58.200 0.013 0.000 0.914 116 S CB -0.258 62.926 63.200 -0.026 0.000 0.776 116 S HN 0.605 nan 8.310 nan 0.000 0.526 117 Q N 0.819 120.640 119.800 0.036 0.000 2.459 117 Q HA -0.148 4.222 4.340 0.049 0.000 0.322 117 Q C -0.982 175.038 176.000 0.033 0.000 1.427 117 Q CA 0.822 56.649 55.803 0.040 0.000 0.861 117 Q CB -2.025 26.729 28.738 0.026 0.000 1.137 117 Q HN 0.808 nan 8.270 nan 0.000 0.394 118 Q N -0.002 119.824 119.800 0.044 0.000 2.309 118 Q HA 0.409 4.779 4.340 0.049 0.000 0.264 118 Q C -0.124 175.917 176.000 0.068 0.000 1.008 118 Q CA -0.650 55.169 55.803 0.027 0.000 0.853 118 Q CB 1.623 30.353 28.738 -0.013 0.000 1.314 118 Q HN 0.178 nan 8.270 nan 0.000 0.448 119 E N 0.573 120.799 120.200 0.043 0.000 2.413 119 E HA 0.222 4.602 4.350 0.049 0.000 0.263 119 E C -0.296 176.337 176.600 0.054 0.000 1.015 119 E CA 0.066 56.508 56.400 0.069 0.000 0.916 119 E CB 0.720 30.441 29.700 0.035 0.000 0.947 119 E HN 0.673 nan 8.360 nan 0.000 0.440 120 G N 1.223 110.103 108.800 0.134 0.000 2.630 120 G HA2 0.457 4.447 3.960 0.049 0.000 0.296 120 G HA3 0.457 4.447 3.960 0.049 0.000 0.296 120 G C -1.698 173.209 174.900 0.011 0.000 1.285 120 G CA -0.388 44.690 45.100 -0.036 0.000 0.958 120 G HN 0.563 nan 8.290 nan 0.000 0.479 121 H N -1.092 117.817 119.070 -0.268 0.000 3.087 121 H HA 0.516 5.102 4.556 0.049 0.000 0.348 121 H C -1.541 173.609 175.328 -0.297 0.000 1.092 121 H CA -0.664 55.280 56.048 -0.174 0.000 1.285 121 H CB 1.141 30.879 29.762 -0.040 0.000 1.875 121 H HN 0.293 nan 8.280 nan 0.000 0.512 122 F N 4.712 124.427 119.950 -0.391 0.000 2.396 122 F HA 0.337 4.891 4.527 0.046 0.000 0.343 122 F C 0.441 176.117 175.800 -0.207 0.000 1.104 122 F CA -0.419 57.428 58.000 -0.254 0.000 1.161 122 F CB 0.588 39.465 39.000 -0.205 0.000 1.146 122 F HN 0.336 nan 8.300 nan 0.000 0.522 123 I N 1.402 122.023 120.570 0.085 0.000 2.612 123 I HA 0.122 4.321 4.170 0.049 0.000 0.295 123 I C 0.488 176.599 176.117 -0.010 0.000 1.011 123 I CA -0.732 60.603 61.300 0.059 0.000 1.326 123 I CB 0.695 38.708 38.000 0.021 0.000 1.427 123 I HN 0.567 nan 8.210 nan 0.000 0.537 124 E N 2.882 123.061 120.200 -0.035 0.000 2.529 124 E HA 0.024 4.404 4.350 0.049 0.000 0.259 124 E C -1.054 175.400 176.600 -0.243 0.000 0.966 124 E CA 0.483 56.808 56.400 -0.124 0.000 0.937 124 E CB 0.491 30.113 29.700 -0.129 0.000 0.923 124 E HN 0.531 nan 8.360 nan 0.000 0.468 125 T N 4.804 119.204 114.554 -0.257 0.000 2.928 125 T HA 0.260 4.640 4.350 0.049 0.000 0.296 125 T C -0.964 173.693 174.700 -0.073 0.000 1.000 125 T CA -0.826 61.127 62.100 -0.244 0.000 0.989 125 T CB 0.794 69.473 68.868 -0.315 0.000 1.005 125 T HN 0.370 nan 8.240 nan 0.000 0.442 126 H N 1.651 120.768 119.070 0.078 0.000 2.508 126 H HA 0.445 5.031 4.556 0.050 0.000 0.344 126 H C 0.029 175.440 175.328 0.139 0.000 1.192 126 H CA -0.712 55.394 56.048 0.097 0.000 1.290 126 H CB 1.334 31.113 29.762 0.028 0.000 1.571 126 H HN 0.545 nan 8.280 nan 0.000 0.555 127 Q N 0.934 120.850 119.800 0.194 0.000 2.290 127 Q HA 0.268 4.637 4.340 0.049 0.000 0.259 127 Q C -0.434 175.563 176.000 -0.005 0.000 0.941 127 Q CA -0.693 55.120 55.803 0.017 0.000 0.912 127 Q CB 1.050 29.738 28.738 -0.084 0.000 1.244 127 Q HN 0.609 nan 8.270 nan 0.000 0.441 128 S N 4.636 120.326 115.700 -0.017 0.000 2.525 128 S HA 0.146 4.646 4.470 0.049 0.000 0.285 128 S C -1.802 172.755 174.600 -0.071 0.000 1.283 128 S CA -1.090 57.095 58.200 -0.025 0.000 1.072 128 S CB 0.626 63.816 63.200 -0.017 0.000 0.867 128 S HN 0.639 nan 8.310 nan 0.000 0.492 129 P HA -0.005 nan 4.420 nan 0.000 0.226 129 P C 1.186 178.424 177.300 -0.103 0.000 1.153 129 P CA 0.225 63.272 63.100 -0.089 0.000 0.777 129 P CB 0.132 31.792 31.700 -0.066 0.000 0.794 130 L N -0.087 121.086 121.223 -0.083 0.000 2.084 130 L HA 0.005 4.375 4.340 0.049 0.000 0.202 130 L C 2.039 178.832 176.870 -0.130 0.000 1.074 130 L CA 2.436 57.225 54.840 -0.085 0.000 0.757 130 L CB -1.448 40.584 42.059 -0.046 0.000 0.918 130 L HN 0.016 nan 8.230 nan 0.000 0.444 131 T N -4.819 109.653 114.554 -0.137 0.000 3.014 131 T HA 0.100 4.480 4.350 0.049 0.000 0.250 131 T C 0.844 175.462 174.700 -0.136 0.000 1.060 131 T CA 0.268 62.258 62.100 -0.184 0.000 1.040 131 T CB -0.300 68.410 68.868 -0.263 0.000 0.971 131 T HN 0.409 nan 8.240 nan 0.000 0.497 132 N N 2.003 120.596 118.700 -0.179 0.000 2.725 132 N HA -0.157 4.613 4.740 0.049 0.000 0.249 132 N C -0.674 174.700 175.510 -0.227 0.000 1.103 132 N CA 0.865 53.781 53.050 -0.223 0.000 0.707 132 N CB -1.396 36.834 38.487 -0.428 0.000 1.043 132 N HN 0.695 nan 8.380 nan 0.000 0.553 133 H N -0.853 118.113 119.070 -0.172 0.000 2.676 133 H HA 0.232 4.817 4.556 0.048 0.000 0.352 133 H C -0.004 175.238 175.328 -0.143 0.000 1.193 133 H CA -0.509 55.438 56.048 -0.168 0.000 1.243 133 H CB 0.725 30.436 29.762 -0.085 0.000 1.751 133 H HN -0.071 nan 8.280 nan 0.000 0.567 134 Y N 2.445 122.802 120.300 0.094 0.000 2.632 134 Y HA -0.100 4.479 4.550 0.049 0.000 0.329 134 Y C 1.560 177.467 175.900 0.013 0.000 1.174 134 Y CA 0.118 58.240 58.100 0.036 0.000 1.469 134 Y CB 0.121 38.602 38.460 0.036 0.000 1.242 134 Y HN 0.579 nan 8.280 nan 0.000 0.540 135 N N 1.470 120.246 118.700 0.127 0.000 2.118 135 N HA 0.097 4.866 4.740 0.049 0.000 0.226 135 N C -0.563 174.820 175.510 -0.211 0.000 1.305 135 N CA -0.263 52.803 53.050 0.026 0.000 0.890 135 N CB 0.891 39.416 38.487 0.063 0.000 1.118 135 N HN 0.607 nan 8.380 nan 0.000 0.511 136 K N 0.396 120.582 120.400 -0.357 0.000 2.622 136 K HA 0.358 4.708 4.320 0.049 0.000 0.273 136 K C -1.733 174.596 176.600 -0.451 0.000 0.957 136 K CA -0.738 55.125 56.287 -0.708 0.000 0.861 136 K CB 1.881 34.262 32.500 -0.197 0.000 1.405 136 K HN -0.076 nan 8.250 nan 0.000 0.406 137 V N 0.101 119.738 119.914 -0.463 0.000 2.881 137 V HA 0.682 4.832 4.120 0.049 0.000 0.316 137 V C -0.969 175.075 176.094 -0.084 0.000 1.070 137 V CA -0.715 61.460 62.300 -0.210 0.000 0.976 137 V CB 1.803 33.566 31.823 -0.100 0.000 1.038 137 V HN 0.844 nan 8.190 nan 0.000 0.446 138 N N 2.196 120.819 118.700 -0.128 0.000 2.448 138 N HA 0.486 5.255 4.740 0.049 0.000 0.279 138 N C -1.135 174.368 175.510 -0.012 0.000 1.025 138 N CA -0.377 52.649 53.050 -0.041 0.000 0.898 138 N CB 1.736 40.183 38.487 -0.067 0.000 1.303 138 N HN 0.719 nan 8.380 nan 0.000 0.495 148 K N 1.014 121.251 120.400 -0.272 0.000 2.314 148 K HA 0.344 4.694 4.320 0.049 0.000 0.198 148 K C 0.358 176.867 176.600 -0.153 0.000 1.045 148 K CA 0.421 56.660 56.287 -0.080 0.000 0.988 148 K CB 0.989 33.475 32.500 -0.023 0.000 0.783 148 K HN 0.067 nan 8.250 nan 0.000 0.484 149 L N 0.419 121.466 121.223 -0.294 0.000 2.582 149 L HA 0.391 4.761 4.340 0.049 0.000 0.257 149 L C -1.995 174.732 176.870 -0.239 0.000 0.974 149 L CA -0.819 53.781 54.840 -0.400 0.000 0.851 149 L CB 2.594 44.115 42.059 -0.897 0.000 1.424 149 L HN -0.118 nan 8.230 nan 0.000 0.412 150 V N 3.617 123.434 119.914 -0.161 0.000 2.540 150 V HA 0.667 4.817 4.120 0.049 0.000 0.302 150 V C -0.786 175.258 176.094 -0.084 0.000 1.035 150 V CA -0.732 61.507 62.300 -0.103 0.000 0.873 150 V CB 1.833 33.624 31.823 -0.053 0.000 0.992 150 V HN 0.504 nan 8.190 nan 0.000 0.428 151 V N 6.324 126.183 119.914 -0.091 0.000 2.384 151 V HA 0.567 4.716 4.120 0.049 0.000 0.287 151 V C -0.305 175.789 176.094 -0.000 0.000 1.020 151 V CA -0.389 61.877 62.300 -0.056 0.000 0.850 151 V CB 1.382 33.139 31.823 -0.111 0.000 0.987 151 V HN 0.662 nan 8.190 nan 0.000 0.436 152 L N 3.324 124.586 121.223 0.064 0.000 2.354 152 L HA 0.663 5.033 4.340 0.049 0.000 0.269 152 L C 0.044 177.026 176.870 0.187 0.000 1.005 152 L CA -0.526 54.400 54.840 0.143 0.000 0.819 152 L CB 2.502 44.693 42.059 0.219 0.000 1.311 152 L HN 0.474 nan 8.230 nan 0.000 0.423 153 T N 1.084 115.778 114.554 0.235 0.000 2.749 153 T HA 0.449 4.829 4.350 0.049 0.000 0.287 153 T C -1.279 173.669 174.700 0.413 0.000 0.970 153 T CA -0.180 62.075 62.100 0.258 0.000 0.980 153 T CB 0.365 69.360 68.868 0.212 0.000 0.924 153 T HN 0.402 nan 8.240 nan 0.000 0.456 154 Y N 5.908 126.327 120.300 0.198 0.000 2.362 154 Y HA 0.406 4.985 4.550 0.048 0.000 0.326 154 Y C -2.831 173.106 175.900 0.062 0.000 1.083 154 Y CA -2.276 55.949 58.100 0.208 0.000 1.073 154 Y CB 1.997 40.547 38.460 0.149 0.000 1.211 154 Y HN 0.397 nan 8.280 nan 0.000 0.433 155 P HA 0.117 nan 4.420 nan 0.000 0.277 155 P C -0.656 176.665 177.300 0.035 0.000 1.271 155 P CA -0.297 62.674 63.100 -0.215 0.000 0.795 155 P CB 1.011 32.646 31.700 -0.108 0.000 1.101 156 N N -0.015 118.730 118.700 0.075 0.000 2.288 156 N HA -0.122 4.648 4.740 0.049 0.000 0.237 156 N C 0.917 176.351 175.510 -0.126 0.000 1.311 156 N CA -0.041 53.022 53.050 0.022 0.000 0.909 156 N CB -0.684 37.809 38.487 0.009 0.000 1.167 156 N HN 0.516 nan 8.380 nan 0.000 0.476 157 Y N -2.781 117.356 120.300 -0.272 0.000 2.616 157 Y HA 0.159 4.741 4.550 0.053 0.000 0.296 157 Y C 0.616 176.112 175.900 -0.672 0.000 1.154 157 Y CA 0.188 57.802 58.100 -0.811 0.000 1.325 157 Y CB -0.648 37.292 38.460 -0.866 0.000 1.007 157 Y HN 0.455 nan 8.280 nan 0.000 0.542 158 Y N 1.354 121.408 120.300 -0.409 0.000 2.471 158 Y HA 0.357 4.939 4.550 0.053 0.000 0.286 158 Y C 1.900 177.752 175.900 -0.080 0.000 1.188 158 Y CA -0.131 57.829 58.100 -0.233 0.000 1.286 158 Y CB 0.214 38.484 38.460 -0.316 0.000 1.072 158 Y HN 0.365 nan 8.280 nan 0.000 0.517 159 G N 0.327 109.165 108.800 0.064 0.000 2.136 159 G HA2 -0.271 3.719 3.960 0.049 0.000 0.242 159 G HA3 -0.271 3.719 3.960 0.049 0.000 0.242 159 G C -0.050 174.942 174.900 0.152 0.000 0.989 159 G CA -0.137 45.057 45.100 0.157 0.000 0.682 159 G HN 0.406 nan 8.290 nan 0.000 0.522 160 E N 1.029 121.298 120.200 0.115 0.000 2.283 160 E HA 0.522 4.901 4.350 0.049 0.000 0.278 160 E C 0.897 177.589 176.600 0.153 0.000 1.027 160 E CA 0.289 56.764 56.400 0.126 0.000 0.843 160 E CB 1.000 30.767 29.700 0.112 0.000 1.062 160 E HN 0.438 nan 8.360 nan 0.000 0.401 161 T N -0.343 114.322 114.554 0.186 0.000 2.870 161 T HA 0.762 5.141 4.350 0.049 0.000 0.277 161 T C -0.335 174.676 174.700 0.518 0.000 1.000 161 T CA -0.783 61.470 62.100 0.255 0.000 0.982 161 T CB 0.744 69.696 68.868 0.140 0.000 1.249 161 T HN 0.486 nan 8.240 nan 0.000 0.589 162 F N -2.164 117.983 119.950 0.329 0.000 2.985 162 F HA 0.567 5.122 4.527 0.047 0.000 0.322 162 F C -0.881 175.041 175.800 0.204 0.000 1.187 162 F CA -1.581 56.554 58.000 0.224 0.000 0.910 162 F CB 0.683 39.794 39.000 0.186 0.000 1.411 162 F HN 0.323 nan 8.300 nan 0.000 0.492 163 N N 1.704 120.479 118.700 0.126 0.000 2.892 163 N HA 0.073 4.842 4.740 0.049 0.000 0.300 163 N C 0.877 176.226 175.510 -0.269 0.000 1.211 163 N CA 0.152 53.162 53.050 -0.066 0.000 1.158 163 N CB 1.132 39.633 38.487 0.023 0.000 1.455 163 N HN 0.633 nan 8.380 nan 0.000 0.524 164 V N 1.096 120.661 119.914 -0.580 0.000 2.488 164 V HA -0.153 3.997 4.120 0.049 0.000 0.246 164 V C 2.155 177.960 176.094 -0.481 0.000 1.046 164 V CA 1.542 63.421 62.300 -0.701 0.000 1.053 164 V CB -0.090 31.110 31.823 -1.039 0.000 0.679 164 V HN 0.528 nan 8.190 nan 0.000 0.458 165 E N 0.076 119.852 120.200 -0.706 0.000 2.065 165 E HA -0.366 4.014 4.350 0.049 0.000 0.201 165 E C 2.174 178.551 176.600 -0.372 0.000 1.016 165 E CA 2.344 58.268 56.400 -0.793 0.000 0.818 165 E CB -0.329 28.646 29.700 -1.208 0.000 0.749 165 E HN 0.790 nan 8.360 nan 0.000 0.453 166 E N -0.495 119.534 120.200 -0.285 0.000 2.110 166 E HA -0.174 4.206 4.350 0.049 0.000 0.193 166 E C 2.043 178.580 176.600 -0.105 0.000 0.988 166 E CA 1.295 57.604 56.400 -0.151 0.000 0.804 166 E CB 0.160 29.802 29.700 -0.097 0.000 0.745 166 E HN 0.193 nan 8.360 nan 0.000 0.458 167 V N 0.830 120.683 119.914 -0.101 0.000 2.453 167 V HA -0.228 3.922 4.120 0.049 0.000 0.247 167 V C 2.241 178.269 176.094 -0.111 0.000 1.048 167 V CA 1.456 63.725 62.300 -0.051 0.000 1.049 167 V CB -0.319 31.527 31.823 0.039 0.000 0.672 167 V HN 0.321 nan 8.190 nan 0.000 0.457 168 I N -0.333 120.134 120.570 -0.172 0.000 2.226 168 I HA -0.240 3.959 4.170 0.049 0.000 0.245 168 I C 2.519 178.458 176.117 -0.297 0.000 1.100 168 I CA 1.583 62.723 61.300 -0.267 0.000 1.374 168 I CB -0.402 37.465 38.000 -0.222 0.000 1.057 168 I HN 0.235 nan 8.210 nan 0.000 0.413 169 K N 0.556 120.870 120.400 -0.144 0.000 2.063 169 K HA -0.137 4.212 4.320 0.049 0.000 0.208 169 K C 2.277 178.856 176.600 -0.036 0.000 1.048 169 K CA 1.877 58.135 56.287 -0.048 0.000 0.928 169 K CB -0.217 32.260 32.500 -0.038 0.000 0.713 169 K HN 0.250 nan 8.250 nan 0.000 0.442 170 S N 1.638 117.306 115.700 -0.054 0.000 2.368 170 S HA -0.115 4.385 4.470 0.049 0.000 0.225 170 S C 2.012 176.595 174.600 -0.029 0.000 1.030 170 S CA 1.115 59.298 58.200 -0.029 0.000 0.999 170 S CB -0.325 62.862 63.200 -0.022 0.000 0.844 170 S HN 0.172 nan 8.310 nan 0.000 0.459 171 L N 0.636 121.813 121.223 -0.076 0.000 2.027 171 L HA -0.107 4.262 4.340 0.049 0.000 0.206 171 L C 2.446 179.308 176.870 -0.013 0.000 1.074 171 L CA 1.500 56.296 54.840 -0.072 0.000 0.745 171 L CB -0.763 41.215 42.059 -0.136 0.000 0.898 171 L HN 0.391 nan 8.230 nan 0.000 0.433 172 H N -1.034 118.020 119.070 -0.026 0.000 2.422 172 H HA -0.215 4.370 4.556 0.049 0.000 0.298 172 H C 2.294 177.606 175.328 -0.027 0.000 1.098 172 H CA 1.032 57.059 56.048 -0.037 0.000 1.315 172 H CB 0.201 29.929 29.762 -0.057 0.000 1.382 172 H HN 0.378 nan 8.280 nan 0.000 0.523 173 Q N 0.699 120.557 119.800 0.096 0.000 2.230 173 Q HA -0.061 4.308 4.340 0.049 0.000 0.202 173 Q C 1.266 177.287 176.000 0.035 0.000 0.963 173 Q CA 0.580 56.412 55.803 0.048 0.000 0.866 173 Q CB 0.258 29.013 28.738 0.028 0.000 0.931 173 Q HN 0.505 nan 8.270 nan 0.000 0.452 174 L N 0.822 122.067 121.223 0.036 0.000 2.629 174 L HA 0.116 4.485 4.340 0.049 0.000 0.230 174 L C -0.170 176.728 176.870 0.048 0.000 1.151 174 L CA -0.214 54.645 54.840 0.031 0.000 0.924 174 L CB -0.047 42.025 42.059 0.021 0.000 1.137 174 L HN 0.214 nan 8.230 nan 0.000 0.457 175 N N 0.638 119.376 118.700 0.062 0.000 2.747 175 N HA -0.183 4.586 4.740 0.049 0.000 0.249 175 N C -0.234 175.332 175.510 0.093 0.000 1.107 175 N CA 0.877 53.967 53.050 0.067 0.000 0.707 175 N CB -1.416 37.098 38.487 0.045 0.000 1.054 175 N HN 0.377 nan 8.380 nan 0.000 0.555 176 I N 1.444 122.076 120.570 0.103 0.000 2.339 176 I HA 0.312 4.512 4.170 0.049 0.000 0.290 176 I C -1.916 174.275 176.117 0.123 0.000 0.994 176 I CA -1.804 59.553 61.300 0.094 0.000 1.191 176 I CB 1.695 39.724 38.000 0.049 0.000 1.343 176 I HN -0.225 nan 8.210 nan 0.000 0.458 177 P HA 0.212 nan 4.420 nan 0.000 0.274 177 P C -0.850 176.503 177.300 0.089 0.000 1.237 177 P CA -0.239 62.963 63.100 0.171 0.000 0.793 177 P CB 1.554 33.417 31.700 0.271 0.000 0.977 178 V N 2.657 122.625 119.914 0.090 0.000 2.540 178 V HA 0.290 4.440 4.120 0.049 0.000 0.302 178 V C 0.031 176.251 176.094 0.209 0.000 1.035 178 V CA -0.866 61.472 62.300 0.063 0.000 0.873 178 V CB 1.577 33.374 31.823 -0.044 0.000 0.992 178 V HN 0.412 nan 8.190 nan 0.000 0.428 179 L N 6.198 127.543 121.223 0.204 0.000 2.272 179 L HA 0.609 4.978 4.340 0.049 0.000 0.289 179 L C -0.646 176.306 176.870 0.137 0.000 1.032 179 L CA 0.190 55.182 54.840 0.253 0.000 0.810 179 L CB 0.836 42.959 42.059 0.107 0.000 1.205 179 L HN 0.456 nan 8.230 nan 0.000 0.422 180 I N 4.650 125.311 120.570 0.152 0.000 2.328 180 I HA 0.214 4.413 4.170 0.049 0.000 0.287 180 I C -0.204 175.984 176.117 0.119 0.000 1.012 180 I CA -0.330 61.043 61.300 0.123 0.000 1.195 180 I CB 1.146 39.204 38.000 0.096 0.000 1.350 180 I HN 0.622 nan 8.210 nan 0.000 0.464 181 D N 6.397 126.864 120.400 0.111 0.000 2.416 181 D HA 0.020 4.690 4.640 0.049 0.000 0.240 181 D C 0.508 176.864 176.300 0.093 0.000 1.250 181 D CA 0.284 54.331 54.000 0.080 0.000 0.967 181 D CB 0.375 41.217 40.800 0.070 0.000 1.059 181 D HN 0.475 nan 8.370 nan 0.000 0.512 182 E N 2.243 122.477 120.200 0.057 0.000 2.336 182 E HA 0.178 4.557 4.350 0.049 0.000 0.214 182 E C 1.318 177.868 176.600 -0.083 0.000 1.144 182 E CA -0.328 56.073 56.400 0.002 0.000 1.294 182 E CB 0.319 30.022 29.700 0.005 0.000 1.263 182 E HN 0.577 nan 8.360 nan 0.000 0.439 183 A N 0.347 123.123 122.820 -0.074 0.000 1.986 183 A HA -0.187 4.163 4.320 0.049 0.000 0.220 183 A C 1.435 178.822 177.584 -0.329 0.000 1.171 183 A CA 1.187 53.110 52.037 -0.191 0.000 0.640 183 A CB -0.201 18.669 19.000 -0.216 0.000 0.811 183 A HN 0.417 nan 8.150 nan 0.000 0.451 184 H N -1.696 117.277 119.070 -0.161 0.000 2.487 184 H HA 0.303 4.889 4.556 0.050 0.000 0.290 184 H C 1.101 176.178 175.328 -0.418 0.000 1.081 184 H CA 0.623 56.571 56.048 -0.167 0.000 1.116 184 H CB 0.232 29.954 29.762 -0.067 0.000 1.560 184 H HN 0.466 nan 8.280 nan 0.000 0.548 185 G N -0.303 108.164 108.800 -0.555 0.000 3.969 185 G HA2 0.251 4.240 3.960 0.049 0.000 0.291 185 G HA3 0.251 4.240 3.960 0.049 0.000 0.291 185 G C 1.352 175.861 174.900 -0.652 0.000 1.016 185 G CA 0.382 44.735 45.100 -1.246 0.000 0.819 185 G HN 0.274 nan 8.290 nan 0.000 0.493 186 A N 1.078 123.706 122.820 -0.321 0.000 2.070 186 A HA -0.051 4.298 4.320 0.049 0.000 0.220 186 A C 1.937 179.434 177.584 -0.146 0.000 1.159 186 A CA 1.562 53.482 52.037 -0.195 0.000 0.656 186 A CB -0.502 18.398 19.000 -0.168 0.000 0.800 186 A HN 0.600 nan 8.150 nan 0.000 0.453 187 H N -3.097 115.894 119.070 -0.131 0.000 2.551 187 H HA 0.276 4.861 4.556 0.048 0.000 0.271 187 H C 0.148 175.498 175.328 0.035 0.000 0.984 187 H CA -0.715 55.246 56.048 -0.145 0.000 1.164 187 H CB -0.785 28.702 29.762 -0.458 0.000 1.437 187 H HN 0.445 nan 8.280 nan 0.000 0.550 188 F N 1.453 121.164 119.950 -0.398 0.000 2.553 188 F HA 0.223 4.782 4.527 0.054 0.000 0.356 188 F C 1.720 177.545 175.800 0.042 0.000 1.142 188 F CA 1.071 58.965 58.000 -0.177 0.000 1.322 188 F CB 0.917 39.834 39.000 -0.138 0.000 1.126 188 F HN 0.418 nan 8.300 nan 0.000 0.599 189 G N 2.370 111.281 108.800 0.183 0.000 2.241 189 G HA2 -0.291 3.698 3.960 0.049 0.000 0.244 189 G HA3 -0.291 3.698 3.960 0.049 0.000 0.244 189 G C 0.046 174.993 174.900 0.079 0.000 0.998 189 G CA -0.319 44.881 45.100 0.167 0.000 0.621 189 G HN 0.479 nan 8.290 nan 0.000 0.519 190 L N 1.866 123.062 121.223 -0.045 0.000 2.467 190 L HA 0.295 4.665 4.340 0.049 0.000 0.270 190 L C 1.543 178.566 176.870 0.255 0.000 1.205 190 L CA -0.158 54.633 54.840 -0.083 0.000 0.828 190 L CB 0.549 42.417 42.059 -0.318 0.000 1.101 190 L HN 0.580 nan 8.230 nan 0.000 0.479 191 Q N 1.753 121.693 119.800 0.233 0.000 2.255 191 Q HA 0.203 4.573 4.340 0.049 0.000 0.280 191 Q C 0.691 176.893 176.000 0.336 0.000 1.068 191 Q CA 0.398 56.334 55.803 0.221 0.000 0.911 191 Q CB 0.339 29.163 28.738 0.143 0.000 1.157 191 Q HN 0.902 nan 8.270 nan 0.000 0.380 192 G N 2.650 111.549 108.800 0.165 0.000 2.176 192 G HA2 -0.250 3.740 3.960 0.049 0.000 0.232 192 G HA3 -0.250 3.740 3.960 0.049 0.000 0.232 192 G C -0.440 174.418 174.900 -0.069 0.000 0.986 192 G CA -0.176 44.922 45.100 -0.005 0.000 0.643 192 G HN 0.567 nan 8.290 nan 0.000 0.522 193 F N 0.950 120.962 119.950 0.104 0.000 2.497 193 F HA 0.667 5.224 4.527 0.051 0.000 0.331 193 F C -1.601 174.072 175.800 -0.212 0.000 1.060 193 F CA -2.381 55.605 58.000 -0.023 0.000 0.989 193 F CB 1.208 40.187 39.000 -0.035 0.000 1.245 193 F HN -0.174 nan 8.300 nan 0.000 0.486 194 P HA 0.070 nan 4.420 nan 0.000 0.271 194 P C -1.165 175.888 177.300 -0.411 0.000 1.244 194 P CA -0.195 62.633 63.100 -0.454 0.000 0.793 194 P CB 0.501 31.717 31.700 -0.808 0.000 0.984 195 D N -0.797 119.532 120.400 -0.118 0.000 2.294 195 D HA 0.198 4.868 4.640 0.049 0.000 0.250 195 D C 0.154 176.564 176.300 0.184 0.000 1.058 195 D CA -0.129 53.884 54.000 0.021 0.000 0.950 195 D CB 0.819 41.630 40.800 0.017 0.000 1.158 195 D HN 0.114 nan 8.370 nan 0.000 0.453 196 S N -0.830 114.931 115.700 0.100 0.000 2.601 196 S HA 0.142 4.641 4.470 0.049 0.000 0.271 196 S C 1.419 175.816 174.600 -0.339 0.000 1.305 196 S CA -0.473 57.771 58.200 0.072 0.000 1.022 196 S CB 0.675 63.855 63.200 -0.035 0.000 0.940 196 S HN 0.477 nan 8.310 nan 0.000 0.525 197 T N 2.918 117.299 114.554 -0.288 0.000 3.098 197 T HA -0.006 4.373 4.350 0.049 0.000 0.266 197 T C 1.759 176.222 174.700 -0.396 0.000 1.145 197 T CA 0.739 62.577 62.100 -0.436 0.000 1.092 197 T CB -0.546 68.204 68.868 -0.196 0.000 0.908 197 T HN 0.587 nan 8.240 nan 0.000 0.526 198 L N 1.258 122.205 121.223 -0.460 0.000 2.189 198 L HA -0.119 4.250 4.340 0.049 0.000 0.214 198 L C 2.561 179.054 176.870 -0.628 0.000 1.097 198 L CA 1.245 55.671 54.840 -0.689 0.000 0.764 198 L CB -0.715 40.856 42.059 -0.814 0.000 0.900 198 L HN 0.427 nan 8.230 nan 0.000 0.436 199 N N -0.870 117.481 118.700 -0.582 0.000 2.457 199 N HA -0.102 4.668 4.740 0.049 0.000 0.180 199 N C 0.666 176.075 175.510 -0.168 0.000 1.050 199 N CA 0.882 53.676 53.050 -0.428 0.000 0.906 199 N CB 0.160 38.386 38.487 -0.436 0.000 0.968 199 N HN 0.516 nan 8.380 nan 0.000 0.445 200 Y N 0.533 120.792 120.300 -0.069 0.000 2.720 200 Y HA 0.219 4.798 4.550 0.049 0.000 0.277 200 Y C 0.178 176.092 175.900 0.024 0.000 1.144 200 Y CA -0.613 57.463 58.100 -0.040 0.000 1.221 200 Y CB 0.221 38.615 38.460 -0.109 0.000 1.163 200 Y HN -0.098 nan 8.280 nan 0.000 0.537 201 Q N -0.117 119.792 119.800 0.182 0.000 2.480 201 Q HA -0.234 4.136 4.340 0.049 0.000 0.265 201 Q C 0.383 176.497 176.000 0.189 0.000 1.072 201 Q CA 0.273 56.178 55.803 0.169 0.000 1.018 201 Q CB -1.176 27.608 28.738 0.077 0.000 1.433 201 Q HN 0.584 nan 8.270 nan 0.000 0.513 202 A N 0.220 123.175 122.820 0.225 0.000 2.511 202 A HA 0.102 4.452 4.320 0.049 0.000 0.242 202 A C 0.595 178.271 177.584 0.152 0.000 1.069 202 A CA 0.579 52.714 52.037 0.163 0.000 0.763 202 A CB 0.330 19.398 19.000 0.112 0.000 1.001 202 A HN 0.338 nan 8.150 nan 0.000 0.498 203 D N -0.120 120.262 120.400 -0.031 0.000 2.117 203 D HA 0.020 4.689 4.640 0.049 0.000 0.198 203 D C -0.488 175.509 176.300 -0.505 0.000 0.982 203 D CA 1.953 55.708 54.000 -0.407 0.000 0.828 203 D CB -0.077 40.321 40.800 -0.670 0.000 0.967 203 D HN 0.659 nan 8.370 nan 0.000 0.464 204 Y N -0.701 119.743 120.300 0.240 0.000 2.406 204 Y HA 0.551 5.135 4.550 0.056 0.000 0.340 204 Y C -0.736 175.282 175.900 0.197 0.000 0.975 204 Y CA -1.264 56.979 58.100 0.239 0.000 1.056 204 Y CB 1.809 40.372 38.460 0.172 0.000 1.210 204 Y HN -0.385 nan 8.280 nan 0.000 0.448 205 V N 4.291 124.411 119.914 0.344 0.000 2.443 205 V HA 0.482 4.631 4.120 0.049 0.000 0.293 205 V C -0.689 175.534 176.094 0.215 0.000 1.021 205 V CA -0.882 61.547 62.300 0.215 0.000 0.848 205 V CB 1.565 33.441 31.823 0.089 0.000 0.998 205 V HN 0.590 nan 8.190 nan 0.000 0.424 206 V N 5.085 125.079 119.914 0.135 0.000 2.394 206 V HA 0.528 4.678 4.120 0.049 0.000 0.282 206 V C -0.231 175.896 176.094 0.055 0.000 1.031 206 V CA -0.549 61.791 62.300 0.067 0.000 0.881 206 V CB 1.454 33.289 31.823 0.020 0.000 0.982 206 V HN 0.916 nan 8.190 nan 0.000 0.451 207 Q N 2.187 122.024 119.800 0.063 0.000 2.321 207 Q HA 0.431 4.800 4.340 0.049 0.000 0.270 207 Q C -0.663 175.392 176.000 0.092 0.000 1.032 207 Q CA -0.509 55.351 55.803 0.095 0.000 0.784 207 Q CB 2.282 31.175 28.738 0.257 0.000 1.264 207 Q HN 0.690 nan 8.270 nan 0.000 0.448 208 S N 3.124 118.806 115.700 -0.029 0.000 3.072 208 S HA 0.098 4.597 4.470 0.049 0.000 0.306 208 S C 0.542 175.111 174.600 -0.052 0.000 1.207 208 S CA -0.280 57.848 58.200 -0.120 0.000 1.008 208 S CB -0.290 62.659 63.200 -0.418 0.000 1.390 208 S HN 0.458 nan 8.310 nan 0.000 0.523 209 F N 2.692 122.569 119.950 -0.121 0.000 2.063 209 F HA -0.151 4.407 4.527 0.051 0.000 0.298 209 F C 1.836 177.566 175.800 -0.118 0.000 1.109 209 F CA 1.168 59.124 58.000 -0.074 0.000 1.212 209 F CB -1.359 37.647 39.000 0.010 0.000 0.973 209 F HN 0.658 nan 8.300 nan 0.000 0.480 213 L N 1.278 122.352 121.223 -0.247 0.000 2.286 213 L HA 0.680 5.049 4.340 0.049 0.000 0.265 213 L C -2.442 174.273 176.870 -0.259 0.000 1.012 213 L CA -3.047 51.623 54.840 -0.284 0.000 0.818 213 L CB 2.013 43.914 42.059 -0.265 0.000 1.337 213 L HN -0.227 nan 8.230 nan 0.000 0.438 214 P HA 0.190 nan 4.420 nan 0.000 0.231 214 P C -1.003 176.259 177.300 -0.064 0.000 1.811 214 P CA 0.097 63.041 63.100 -0.259 0.000 1.051 214 P CB 0.300 31.670 31.700 -0.550 0.000 1.951 215 A N 2.909 125.765 122.820 0.061 0.000 2.386 215 A HA 0.682 5.032 4.320 0.049 0.000 0.308 215 A C -0.384 177.322 177.584 0.204 0.000 1.128 215 A CA -0.989 51.131 52.037 0.138 0.000 0.789 215 A CB 0.962 20.093 19.000 0.219 0.000 1.325 215 A HN 0.275 nan 8.150 nan 0.000 0.437 216 L N 1.098 122.402 121.223 0.136 0.000 2.397 216 L HA 0.245 4.614 4.340 0.049 0.000 0.271 216 L C 0.582 177.492 176.870 0.067 0.000 1.148 216 L CA -0.372 54.545 54.840 0.127 0.000 0.825 216 L CB 0.850 42.924 42.059 0.025 0.000 1.117 216 L HN 0.793 nan 8.230 nan 0.000 0.456 217 T N 5.099 119.678 114.554 0.041 0.000 2.819 217 T HA -0.050 4.330 4.350 0.049 0.000 0.282 217 T C 0.955 175.442 174.700 -0.354 0.000 1.013 217 T CA 0.803 62.790 62.100 -0.188 0.000 1.159 217 T CB 0.027 68.849 68.868 -0.076 0.000 1.007 217 T HN 0.727 nan 8.240 nan 0.000 0.514 218 M N -0.446 118.662 119.600 -0.820 0.000 3.053 218 M HA -0.121 4.388 4.480 0.049 0.000 0.222 218 M C 0.989 177.137 176.300 -0.254 0.000 0.556 218 M CA 1.190 56.200 55.300 -0.482 0.000 0.851 218 M CB -1.570 30.902 32.600 -0.214 0.000 3.027 218 M HN 0.718 nan 8.290 nan 0.000 0.301 219 G N 1.878 110.590 108.800 -0.145 0.000 2.351 219 G HA2 0.537 4.527 3.960 0.049 0.000 0.287 219 G HA3 0.537 4.527 3.960 0.049 0.000 0.287 219 G C -0.144 174.839 174.900 0.137 0.000 1.159 219 G CA 0.322 45.422 45.100 -0.001 0.000 0.929 219 G HN 0.240 nan 8.290 nan 0.000 0.435 220 S N -0.101 115.609 115.700 0.016 0.000 2.732 220 S HA 0.752 5.251 4.470 0.049 0.000 0.293 220 S C -0.789 173.650 174.600 -0.267 0.000 1.159 220 S CA -0.586 57.582 58.200 -0.053 0.000 0.847 220 S CB 2.224 65.440 63.200 0.026 0.000 1.169 220 S HN 0.514 nan 8.310 nan 0.000 0.501 221 V N 1.871 121.562 119.914 -0.371 0.000 2.686 221 V HA 0.515 4.664 4.120 0.049 0.000 0.306 221 V C -1.353 174.505 176.094 -0.393 0.000 1.065 221 V CA -0.672 61.318 62.300 -0.518 0.000 0.894 221 V CB 1.684 32.926 31.823 -0.968 0.000 1.004 221 V HN 0.680 nan 8.190 nan 0.000 0.424 222 L N 5.302 126.345 121.223 -0.299 0.000 2.272 222 L HA 0.588 4.958 4.340 0.049 0.000 0.289 222 L C -1.161 175.626 176.870 -0.139 0.000 1.032 222 L CA 0.042 54.811 54.840 -0.118 0.000 0.810 222 L CB 0.665 42.728 42.059 0.007 0.000 1.205 222 L HN 0.573 nan 8.230 nan 0.000 0.422 223 Y N 5.903 126.299 120.300 0.160 0.000 2.335 223 Y HA 0.529 5.111 4.550 0.053 0.000 0.339 223 Y C -0.019 176.124 175.900 0.405 0.000 0.987 223 Y CA -0.520 57.715 58.100 0.225 0.000 1.140 223 Y CB 1.160 39.638 38.460 0.030 0.000 1.173 223 Y HN 0.435 nan 8.280 nan 0.000 0.486 224 I N 3.923 124.849 120.570 0.592 0.000 2.355 224 I HA 0.145 4.345 4.170 0.049 0.000 0.288 224 I C 0.153 176.429 176.117 0.264 0.000 0.999 224 I CA -0.785 60.787 61.300 0.453 0.000 1.163 224 I CB 0.682 38.899 38.000 0.361 0.000 1.316 224 I HN 0.615 nan 8.210 nan 0.000 0.454 225 H N 6.676 125.682 119.070 -0.107 0.000 3.064 225 H HA 0.018 4.603 4.556 0.048 0.000 0.329 225 H C 0.568 175.728 175.328 -0.280 0.000 1.020 225 H CA 1.027 56.723 56.048 -0.586 0.000 1.402 225 H CB 1.104 30.497 29.762 -0.615 0.000 1.379 225 H HN 0.605 nan 8.280 nan 0.000 0.594 226 K N 3.136 123.231 120.400 -0.509 0.000 2.362 226 K HA -0.080 4.270 4.320 0.049 0.000 0.200 226 K C 0.958 177.529 176.600 -0.049 0.000 1.046 226 K CA 0.855 57.019 56.287 -0.205 0.000 0.952 226 K CB 0.384 32.741 32.500 -0.239 0.000 0.753 226 K HN 0.514 nan 8.250 nan 0.000 0.466 227 N N 0.472 119.255 118.700 0.138 0.000 2.299 227 N HA 0.063 4.832 4.740 0.049 0.000 0.187 227 N C -0.077 175.417 175.510 -0.027 0.000 1.099 227 N CA 0.071 53.163 53.050 0.070 0.000 0.867 227 N CB 0.330 38.851 38.487 0.057 0.000 0.974 227 N HN 0.073 nan 8.380 nan 0.000 0.477 228 A N 2.244 125.049 122.820 -0.024 0.000 2.561 228 A HA 0.189 4.539 4.320 0.049 0.000 0.234 228 A C -2.060 175.471 177.584 -0.090 0.000 1.055 228 A CA -0.452 51.496 52.037 -0.149 0.000 0.756 228 A CB -0.410 18.440 19.000 -0.250 0.000 0.986 228 A HN 0.007 nan 8.150 nan 0.000 0.505 229 P HA 0.219 nan 4.420 nan 0.000 0.268 229 P C -0.596 176.541 177.300 -0.273 0.000 1.205 229 P CA 0.555 63.424 63.100 -0.385 0.000 0.771 229 P CB -0.132 31.286 31.700 -0.470 0.000 0.858 230 Y N -0.812 119.453 120.300 -0.058 0.000 3.929 230 Y HA -0.302 4.277 4.550 0.050 0.000 0.225 230 Y C 1.733 177.607 175.900 -0.044 0.000 1.200 230 Y CA -0.066 57.964 58.100 -0.116 0.000 1.791 230 Y CB -2.055 36.220 38.460 -0.309 0.000 1.561 230 Y HN 0.404 nan 8.280 nan 0.000 0.657 231 R N 0.679 121.225 120.500 0.076 0.000 2.083 231 R HA -0.198 4.172 4.340 0.049 0.000 0.237 231 R C 1.747 178.042 176.300 -0.007 0.000 1.137 231 R CA 2.083 58.221 56.100 0.063 0.000 0.951 231 R CB -0.164 30.162 30.300 0.042 0.000 0.851 231 R HN 0.617 nan 8.270 nan 0.000 0.434 232 E N -0.077 120.112 120.200 -0.019 0.000 2.158 232 E HA -0.104 4.276 4.350 0.049 0.000 0.191 232 E C 1.605 178.131 176.600 -0.123 0.000 0.982 232 E CA 0.947 57.306 56.400 -0.067 0.000 0.823 232 E CB -0.073 29.596 29.700 -0.051 0.000 0.766 232 E HN 0.461 nan 8.360 nan 0.000 0.468 233 N N 1.000 119.638 118.700 -0.103 0.000 2.120 233 N HA -0.122 4.648 4.740 0.049 0.000 0.188 233 N C 1.872 177.281 175.510 -0.167 0.000 1.024 233 N CA 0.929 53.856 53.050 -0.206 0.000 0.852 233 N CB -0.067 38.355 38.487 -0.108 0.000 1.003 233 N HN 0.068 nan 8.380 nan 0.000 0.424 234 I N 0.836 121.392 120.570 -0.024 0.000 2.226 234 I HA -0.222 3.977 4.170 0.049 0.000 0.245 234 I C 1.902 177.968 176.117 -0.085 0.000 1.100 234 I CA 1.058 62.369 61.300 0.017 0.000 1.374 234 I CB -0.219 37.777 38.000 -0.007 0.000 1.057 234 I HN 0.135 nan 8.210 nan 0.000 0.413 235 I N 0.511 120.966 120.570 -0.191 0.000 2.286 235 I HA -0.306 3.894 4.170 0.049 0.000 0.248 235 I C 2.600 178.608 176.117 -0.181 0.000 1.115 235 I CA 1.477 62.614 61.300 -0.272 0.000 1.392 235 I CB -0.337 37.486 38.000 -0.294 0.000 1.065 235 I HN 0.306 nan 8.210 nan 0.000 0.418 236 E N 0.472 120.529 120.200 -0.239 0.000 2.047 236 E HA -0.240 4.140 4.350 0.049 0.000 0.191 236 E C 2.181 178.541 176.600 -0.400 0.000 0.987 236 E CA 1.363 57.576 56.400 -0.312 0.000 0.799 236 E CB -0.092 29.331 29.700 -0.461 0.000 0.752 236 E HN 0.429 nan 8.360 nan 0.000 0.449 237 Y N 0.749 120.817 120.300 -0.387 0.000 2.403 237 Y HA -0.116 4.466 4.550 0.053 0.000 0.291 237 Y C 2.060 177.983 175.900 0.039 0.000 1.143 237 Y CA 0.754 58.639 58.100 -0.357 0.000 1.257 237 Y CB -0.230 38.163 38.460 -0.112 0.000 0.984 237 Y HN 0.110 nan 8.280 nan 0.000 0.550 238 L N -0.543 120.780 121.223 0.166 0.000 2.187 238 L HA -0.249 4.120 4.340 0.049 0.000 0.213 238 L C 2.249 179.265 176.870 0.244 0.000 1.100 238 L CA 1.800 56.755 54.840 0.191 0.000 0.765 238 L CB -0.641 41.470 42.059 0.087 0.000 0.904 238 L HN 0.281 nan 8.230 nan 0.000 0.437 239 S N -2.466 113.353 115.700 0.199 0.000 2.593 239 S HA -0.004 4.496 4.470 0.049 0.000 0.217 239 S C 1.558 176.221 174.600 0.104 0.000 0.966 239 S CA -0.111 58.126 58.200 0.062 0.000 0.914 239 S CB -0.245 62.967 63.200 0.020 0.000 0.776 239 S HN 0.449 nan 8.310 nan 0.000 0.523 240 Y N -0.178 120.071 120.300 -0.085 0.000 2.266 240 Y HA 0.277 4.850 4.550 0.038 0.000 0.294 240 Y C 1.575 177.332 175.900 -0.240 0.000 1.127 240 Y CA 0.134 58.107 58.100 -0.212 0.000 1.140 240 Y CB -0.119 38.162 38.460 -0.297 0.000 1.071 240 Y HN 0.249 nan 8.280 nan 0.000 0.525 241 F N 0.552 120.631 119.950 0.215 0.000 2.661 241 F HA -0.008 4.515 4.527 -0.007 0.000 0.298 241 F C 0.654 176.506 175.800 0.088 0.000 1.137 241 F CA 0.600 58.670 58.000 0.116 0.000 1.454 241 F CB 0.056 39.103 39.000 0.079 0.000 1.103 241 F HN 0.019 nan 8.300 nan 0.000 0.577 242 Q N -0.446 119.494 119.800 0.234 0.000 2.301 242 Q HA 0.244 4.614 4.340 0.049 0.000 0.267 242 Q C 0.172 176.256 176.000 0.140 0.000 1.035 242 Q CA -0.702 55.218 55.803 0.196 0.000 0.856 242 Q CB 1.826 30.718 28.738 0.256 0.000 1.337 242 Q HN -0.071 nan 8.270 nan 0.000 0.450 243 T N -0.160 114.470 114.554 0.127 0.000 2.937 243 T HA -0.031 4.348 4.350 0.049 0.000 0.316 243 T C 1.232 176.036 174.700 0.174 0.000 1.079 243 T CA 0.346 62.505 62.100 0.098 0.000 1.131 243 T CB 0.426 69.342 68.868 0.079 0.000 1.000 243 T HN 0.735 nan 8.240 nan 0.000 0.549 244 S N 2.248 118.000 115.700 0.087 0.000 2.507 244 S HA 0.014 4.513 4.470 0.049 0.000 0.235 244 S C 0.908 175.629 174.600 0.202 0.000 0.988 244 S CA 0.154 58.431 58.200 0.128 0.000 0.944 244 S CB 0.117 63.327 63.200 0.016 0.000 0.762 244 S HN 0.532 nan 8.310 nan 0.000 0.526 245 S N 3.657 119.443 115.700 0.143 0.000 2.222 245 S HA 0.368 4.868 4.470 0.049 0.000 0.173 245 S C -2.572 172.077 174.600 0.081 0.000 1.466 245 S CA -1.147 57.119 58.200 0.110 0.000 1.184 245 S CB 0.606 63.853 63.200 0.077 0.000 1.168 245 S HN 0.457 nan 8.310 nan 0.000 0.475 246 P HA 0.120 nan 4.420 nan 0.000 0.271 246 P C -0.084 177.168 177.300 -0.081 0.000 1.216 246 P CA -0.094 62.977 63.100 -0.048 0.000 0.776 246 P CB 0.773 32.371 31.700 -0.170 0.000 0.881 247 S N 2.313 117.972 115.700 -0.069 0.000 2.465 247 S HA 0.074 4.574 4.470 0.049 0.000 0.280 247 S C 0.774 175.311 174.600 -0.106 0.000 1.232 247 S CA -0.247 57.935 58.200 -0.031 0.000 1.066 247 S CB -0.488 62.695 63.200 -0.028 0.000 0.929 247 S HN 0.301 nan 8.310 nan 0.000 0.494 248 Y N 4.111 124.373 120.300 -0.063 0.000 2.421 248 Y HA -0.026 4.555 4.550 0.052 0.000 0.292 248 Y C 1.849 177.694 175.900 -0.092 0.000 1.136 248 Y CA 0.970 59.021 58.100 -0.082 0.000 1.255 248 Y CB -0.074 38.351 38.460 -0.057 0.000 0.991 248 Y HN 0.628 nan 8.280 nan 0.000 0.552 249 L N -0.662 120.593 121.223 0.053 0.000 2.027 249 L HA -0.234 4.136 4.340 0.049 0.000 0.206 249 L C 2.123 178.960 176.870 -0.055 0.000 1.074 249 L CA 1.334 56.174 54.840 -0.001 0.000 0.745 249 L CB -0.546 41.511 42.059 -0.003 0.000 0.898 249 L HN 0.265 nan 8.230 nan 0.000 0.433 250 I N -0.630 119.891 120.570 -0.081 0.000 2.226 250 I HA -0.322 3.878 4.170 0.049 0.000 0.245 250 I C 2.637 178.631 176.117 -0.206 0.000 1.100 250 I CA 1.443 62.673 61.300 -0.115 0.000 1.374 250 I CB -0.231 37.702 38.000 -0.111 0.000 1.057 250 I HN 0.288 nan 8.210 nan 0.000 0.413 251 M N 0.427 119.848 119.600 -0.299 0.000 2.117 251 M HA -0.175 4.334 4.480 0.049 0.000 0.262 251 M C 2.614 178.638 176.300 -0.460 0.000 1.065 251 M CA 1.964 56.936 55.300 -0.547 0.000 1.114 251 M CB -0.529 31.710 32.600 -0.602 0.000 1.361 251 M HN 0.298 nan 8.290 nan 0.000 0.408 252 A N 0.445 123.131 122.820 -0.223 0.000 1.940 252 A HA -0.195 4.155 4.320 0.049 0.000 0.219 252 A C 2.292 179.823 177.584 -0.088 0.000 1.176 252 A CA 2.309 54.276 52.037 -0.116 0.000 0.631 252 A CB -0.945 18.038 19.000 -0.030 0.000 0.814 252 A HN 0.605 nan 8.150 nan 0.000 0.446 253 S N -0.191 115.457 115.700 -0.087 0.000 2.402 253 S HA -0.050 4.449 4.470 0.049 0.000 0.229 253 S C 1.884 176.493 174.600 0.015 0.000 1.021 253 S CA 1.297 59.480 58.200 -0.027 0.000 0.974 253 S CB -0.653 62.536 63.200 -0.019 0.000 0.800 253 S HN 0.460 nan 8.310 nan 0.000 0.484 254 L N 1.167 122.353 121.223 -0.063 0.000 2.093 254 L HA -0.009 4.360 4.340 0.049 0.000 0.208 254 L C 3.004 179.950 176.870 0.127 0.000 1.085 254 L CA 1.789 56.642 54.840 0.021 0.000 0.755 254 L CB -0.590 41.333 42.059 -0.226 0.000 0.904 254 L HN 0.480 nan 8.230 nan 0.000 0.435 255 E N -0.119 120.070 120.200 -0.018 0.000 2.051 255 E HA -0.251 4.129 4.350 0.049 0.000 0.192 255 E C 2.358 179.050 176.600 0.154 0.000 0.991 255 E CA 1.467 57.927 56.400 0.100 0.000 0.799 255 E CB 0.025 29.733 29.700 0.013 0.000 0.748 255 E HN 0.284 nan 8.360 nan 0.000 0.449 256 S N -0.283 115.488 115.700 0.117 0.000 2.370 256 S HA -0.181 4.318 4.470 0.049 0.000 0.226 256 S C 2.033 176.768 174.600 0.224 0.000 1.033 256 S CA 1.409 59.702 58.200 0.156 0.000 1.011 256 S CB -0.350 62.918 63.200 0.114 0.000 0.852 256 S HN 0.440 nan 8.310 nan 0.000 0.457 257 A N 1.147 124.098 122.820 0.218 0.000 1.933 257 A HA 0.230 4.580 4.320 0.049 0.000 0.218 257 A C 2.437 180.204 177.584 0.305 0.000 1.175 257 A CA 1.788 53.963 52.037 0.230 0.000 0.628 257 A CB -1.274 17.880 19.000 0.258 0.000 0.814 257 A HN 0.751 nan 8.150 nan 0.000 0.444 258 A N -0.863 122.177 122.820 0.367 0.000 1.877 258 A HA -0.199 4.150 4.320 0.049 0.000 0.216 258 A C 2.160 179.917 177.584 0.289 0.000 1.186 258 A CA 2.089 54.331 52.037 0.341 0.000 0.620 258 A CB -0.536 18.680 19.000 0.359 0.000 0.822 258 A HN 0.512 nan 8.150 nan 0.000 0.443 259 Q N -1.196 118.760 119.800 0.260 0.000 2.124 259 Q HA -0.128 4.241 4.340 0.049 0.000 0.202 259 Q C 1.671 177.812 176.000 0.235 0.000 0.977 259 Q CA 1.889 57.818 55.803 0.210 0.000 0.850 259 Q CB -0.582 28.256 28.738 0.166 0.000 0.901 259 Q HN 0.640 nan 8.270 nan 0.000 0.429 260 F N -0.544 119.501 119.950 0.158 0.000 2.102 260 F HA -0.239 4.318 4.527 0.050 0.000 0.298 260 F C 1.925 177.791 175.800 0.109 0.000 1.105 260 F CA 1.732 59.818 58.000 0.142 0.000 1.239 260 F CB -0.531 38.515 39.000 0.077 0.000 0.991 260 F HN 0.248 nan 8.300 nan 0.000 0.474 261 Y N 1.515 121.875 120.300 0.100 0.000 2.049 261 Y HA -0.321 4.259 4.550 0.050 0.000 0.277 261 Y C 2.724 178.596 175.900 -0.047 0.000 1.143 261 Y CA 2.660 60.730 58.100 -0.051 0.000 1.115 261 Y CB -0.821 37.601 38.460 -0.063 0.000 0.975 261 Y HN 0.110 nan 8.280 nan 0.000 0.487 262 K N -0.685 119.886 120.400 0.287 0.000 2.211 262 K HA -0.159 4.190 4.320 0.049 0.000 0.204 262 K C 1.438 178.064 176.600 0.043 0.000 1.047 262 K CA 1.863 58.261 56.287 0.186 0.000 0.935 262 K CB -0.345 32.265 32.500 0.184 0.000 0.728 262 K HN 0.562 nan 8.250 nan 0.000 0.452 263 T N -2.448 112.108 114.554 0.003 0.000 3.069 263 T HA 0.035 4.415 4.350 0.049 0.000 0.252 263 T C 0.213 174.854 174.700 -0.098 0.000 1.053 263 T CA -0.630 61.451 62.100 -0.032 0.000 0.964 263 T CB -0.285 68.578 68.868 -0.008 0.000 1.005 263 T HN 0.159 nan 8.240 nan 0.000 0.532 264 Y N 2.693 122.794 120.300 -0.332 0.000 2.359 264 Y HA 0.385 4.966 4.550 0.051 0.000 0.330 264 Y C -0.083 175.688 175.900 -0.214 0.000 1.143 264 Y CA -1.063 56.779 58.100 -0.430 0.000 1.318 264 Y CB 0.564 38.637 38.460 -0.646 0.000 1.234 264 Y HN 0.126 nan 8.280 nan 0.000 0.522 265 D N 3.444 123.412 120.400 -0.719 0.000 2.408 265 D HA 0.106 4.776 4.640 0.049 0.000 0.243 265 D C -0.069 175.810 176.300 -0.701 0.000 1.075 265 D CA -0.096 53.620 54.000 -0.474 0.000 0.832 265 D CB 1.511 42.166 40.800 -0.243 0.000 1.162 265 D HN 0.680 nan 8.370 nan 0.000 0.515 266 S N 1.701 117.251 115.700 -0.251 0.000 2.577 266 S HA -0.012 4.487 4.470 0.049 0.000 0.219 266 S C 1.368 176.136 174.600 0.281 0.000 0.962 266 S CA -0.046 58.210 58.200 0.092 0.000 0.921 266 S CB 0.200 63.700 63.200 0.501 0.000 0.789 266 S HN 0.421 nan 8.310 nan 0.000 0.497 267 T N 2.798 117.442 114.554 0.149 0.000 2.684 267 T HA -0.065 4.314 4.350 0.049 0.000 0.267 267 T C 1.506 176.321 174.700 0.193 0.000 1.036 267 T CA 1.533 63.741 62.100 0.181 0.000 1.148 267 T CB -0.482 68.430 68.868 0.073 0.000 0.863 267 T HN 0.366 nan 8.240 nan 0.000 0.436 268 L N 0.566 121.870 121.223 0.135 0.000 2.156 268 L HA 0.185 4.554 4.340 0.049 0.000 0.208 268 L C 1.944 178.899 176.870 0.142 0.000 1.095 268 L CA 1.198 56.095 54.840 0.095 0.000 0.770 268 L CB -0.890 41.212 42.059 0.072 0.000 0.914 268 L HN 0.262 nan 8.230 nan 0.000 0.439 269 F N -0.305 119.732 119.950 0.145 0.000 2.046 269 F HA -0.298 4.259 4.527 0.049 0.000 0.297 269 F C 2.001 177.857 175.800 0.093 0.000 1.123 269 F CA 1.878 60.009 58.000 0.219 0.000 1.199 269 F CB -0.551 38.539 39.000 0.151 0.000 0.972 269 F HN 0.071 nan 8.300 nan 0.000 0.474 270 F N 0.616 120.720 119.950 0.257 0.000 2.269 270 F HA -0.074 4.483 4.527 0.050 0.000 0.301 270 F C 2.484 178.250 175.800 -0.056 0.000 1.082 270 F CA 1.014 59.050 58.000 0.060 0.000 1.360 270 F CB -1.321 37.760 39.000 0.136 0.000 1.041 270 F HN 0.126 nan 8.300 nan 0.000 0.512 271 A N -0.119 122.756 122.820 0.092 0.000 1.872 271 A HA -0.147 4.202 4.320 0.049 0.000 0.214 271 A C 2.272 179.765 177.584 -0.150 0.000 1.187 271 A CA 1.329 53.357 52.037 -0.014 0.000 0.614 271 A CB -0.456 18.527 19.000 -0.029 0.000 0.826 271 A HN 0.262 nan 8.150 nan 0.000 0.442 272 K N -0.814 119.369 120.400 -0.362 0.000 2.103 272 K HA -0.094 4.255 4.320 0.049 0.000 0.204 272 K C 2.350 178.671 176.600 -0.464 0.000 1.052 272 K CA 1.162 56.988 56.287 -0.769 0.000 0.945 272 K CB -0.131 31.325 32.500 -1.741 0.000 0.722 272 K HN 0.471 nan 8.250 nan 0.000 0.443 273 R N 0.990 121.318 120.500 -0.286 0.000 2.083 273 R HA -0.150 4.220 4.340 0.049 0.000 0.237 273 R C 2.153 178.465 176.300 0.020 0.000 1.137 273 R CA 1.599 57.643 56.100 -0.093 0.000 0.951 273 R CB -0.249 29.832 30.300 -0.364 0.000 0.851 273 R HN 0.154 nan 8.270 nan 0.000 0.434 274 A N 0.397 123.228 122.820 0.018 0.000 1.933 274 A HA -0.208 4.141 4.320 0.049 0.000 0.218 274 A C 2.078 179.703 177.584 0.069 0.000 1.175 274 A CA 1.459 53.532 52.037 0.060 0.000 0.628 274 A CB -0.514 18.522 19.000 0.060 0.000 0.814 274 A HN 0.567 nan 8.150 nan 0.000 0.444 275 Q N -1.149 118.690 119.800 0.066 0.000 2.123 275 Q HA -0.111 4.259 4.340 0.049 0.000 0.199 275 Q C 1.965 178.048 176.000 0.137 0.000 0.966 275 Q CA 1.311 57.180 55.803 0.109 0.000 0.845 275 Q CB -0.146 28.686 28.738 0.156 0.000 0.907 275 Q HN 0.577 nan 8.270 nan 0.000 0.439 276 L N 0.406 121.740 121.223 0.185 0.000 2.056 276 L HA -0.104 4.266 4.340 0.049 0.000 0.207 276 L C 1.853 178.816 176.870 0.154 0.000 1.078 276 L CA 1.559 56.511 54.840 0.187 0.000 0.749 276 L CB -0.352 41.892 42.059 0.308 0.000 0.901 276 L HN 0.247 nan 8.230 nan 0.000 0.433 277 I N -0.488 120.166 120.570 0.141 0.000 2.226 277 I HA -0.272 3.928 4.170 0.049 0.000 0.245 277 I C 2.385 178.577 176.117 0.125 0.000 1.100 277 I CA 1.247 62.627 61.300 0.133 0.000 1.374 277 I CB -0.347 37.723 38.000 0.116 0.000 1.057 277 I HN 0.347 nan 8.210 nan 0.000 0.413 278 E N 0.037 120.299 120.200 0.104 0.000 2.049 278 E HA -0.319 4.060 4.350 0.049 0.000 0.198 278 E C 2.332 178.990 176.600 0.097 0.000 1.007 278 E CA 1.917 58.370 56.400 0.088 0.000 0.809 278 E CB -0.353 29.389 29.700 0.069 0.000 0.749 278 E HN 0.573 nan 8.360 nan 0.000 0.450 279 C N 0.675 120.033 119.300 0.095 0.000 2.413 279 C HA -0.145 4.345 4.460 0.049 0.000 0.276 279 C C 2.583 177.672 174.990 0.164 0.000 1.236 279 C CA 0.761 59.836 59.018 0.096 0.000 1.735 279 C CB -1.030 26.744 27.740 0.057 0.000 2.031 279 C HN 0.358 nan 8.230 nan 0.000 0.474 280 L N 0.366 121.714 121.223 0.208 0.000 2.017 280 L HA -0.139 4.231 4.340 0.049 0.000 0.208 280 L C 2.721 179.810 176.870 0.364 0.000 1.073 280 L CA 2.024 57.067 54.840 0.337 0.000 0.745 280 L CB -0.812 41.411 42.059 0.273 0.000 0.894 280 L HN 0.420 nan 8.230 nan 0.000 0.432 281 E N 0.069 120.411 120.200 0.236 0.000 2.085 281 E HA -0.217 4.163 4.350 0.049 0.000 0.194 281 E C 1.863 178.548 176.600 0.141 0.000 0.994 281 E CA 1.251 57.761 56.400 0.183 0.000 0.801 281 E CB -0.146 29.629 29.700 0.125 0.000 0.743 281 E HN 0.472 nan 8.360 nan 0.000 0.453 282 N N 0.666 119.440 118.700 0.123 0.000 2.364 282 N HA -0.116 4.653 4.740 0.049 0.000 0.183 282 N C 1.326 176.883 175.510 0.078 0.000 1.022 282 N CA 0.759 53.858 53.050 0.082 0.000 0.883 282 N CB 0.035 38.560 38.487 0.065 0.000 0.965 282 N HN 0.042 nan 8.380 nan 0.000 0.438 283 K N -0.167 120.312 120.400 0.131 0.000 2.366 283 K HA 0.079 4.428 4.320 0.049 0.000 0.198 283 K C 1.149 177.746 176.600 -0.004 0.000 1.044 283 K CA 0.538 56.874 56.287 0.082 0.000 0.973 283 K CB -0.000 32.618 32.500 0.197 0.000 0.767 283 K HN 0.330 nan 8.250 nan 0.000 0.475 284 G N 0.721 109.537 108.800 0.026 0.000 2.179 284 G HA2 -0.216 3.774 3.960 0.049 0.000 0.220 284 G HA3 -0.216 3.774 3.960 0.049 0.000 0.220 284 G C -0.058 174.799 174.900 -0.071 0.000 0.990 284 G CA -0.510 44.551 45.100 -0.065 0.000 0.646 284 G HN 0.125 nan 8.290 nan 0.000 0.517 285 F N 1.173 121.282 119.950 0.264 0.000 2.459 285 F HA 0.565 5.122 4.527 0.050 0.000 0.346 285 F C 0.840 176.738 175.800 0.164 0.000 1.128 285 F CA -0.154 58.029 58.000 0.305 0.000 1.268 285 F CB 1.051 40.261 39.000 0.351 0.000 1.161 285 F HN 0.122 nan 8.300 nan 0.000 0.583 286 E N 2.440 122.851 120.200 0.352 0.000 2.133 286 E HA 0.456 4.835 4.350 0.049 0.000 0.274 286 E C -1.384 175.332 176.600 0.193 0.000 0.930 286 E CA -0.612 55.909 56.400 0.201 0.000 0.770 286 E CB 0.850 30.625 29.700 0.124 0.000 1.104 286 E HN 0.413 nan 8.360 nan 0.000 0.403 287 M N 4.499 124.189 119.600 0.150 0.000 2.149 287 M HA 0.361 4.871 4.480 0.049 0.000 0.342 287 M C -1.125 175.225 176.300 0.084 0.000 1.068 287 M CA -0.374 54.997 55.300 0.119 0.000 0.991 287 M CB 1.357 34.030 32.600 0.121 0.000 1.596 287 M HN 0.522 nan 8.290 nan 0.000 0.439 288 L N 4.145 125.407 121.223 0.065 0.000 2.319 288 L HA 0.265 4.634 4.340 0.049 0.000 0.280 288 L C 0.274 177.176 176.870 0.053 0.000 1.099 288 L CA -0.581 54.284 54.840 0.041 0.000 0.828 288 L CB 0.401 42.466 42.059 0.010 0.000 1.150 288 L HN 0.473 nan 8.230 nan 0.000 0.442 289 Q N 3.655 123.486 119.800 0.053 0.000 2.337 289 Q HA 0.261 4.631 4.340 0.049 0.000 0.255 289 Q C -0.235 175.802 176.000 0.062 0.000 0.997 289 Q CA -0.101 55.742 55.803 0.067 0.000 0.925 289 Q CB 2.078 30.854 28.738 0.063 0.000 1.212 289 Q HN 0.477 nan 8.270 nan 0.000 0.436 290 V N 2.691 122.654 119.914 0.081 0.000 3.096 290 V HA 0.129 4.279 4.120 0.049 0.000 0.319 290 V C 0.964 177.118 176.094 0.099 0.000 1.082 290 V CA -0.298 62.053 62.300 0.084 0.000 1.022 290 V CB 1.455 33.337 31.823 0.099 0.000 1.103 290 V HN 0.731 nan 8.190 nan 0.000 0.455 291 D N 1.137 121.595 120.400 0.097 0.000 2.149 291 D HA -0.114 4.556 4.640 0.049 0.000 0.198 291 D C 0.349 176.704 176.300 0.092 0.000 0.990 291 D CA 1.472 55.521 54.000 0.082 0.000 0.839 291 D CB 0.092 40.938 40.800 0.078 0.000 0.948 291 D HN 0.676 nan 8.370 nan 0.000 0.460 292 D N 0.156 120.654 120.400 0.162 0.000 2.339 292 D HA 0.091 4.760 4.640 0.049 0.000 0.241 292 D C -1.829 174.645 176.300 0.289 0.000 1.183 292 D CA -2.262 51.898 54.000 0.266 0.000 0.859 292 D CB 1.781 42.848 40.800 0.445 0.000 1.067 292 D HN -0.177 nan 8.370 nan 0.000 0.484 293 P HA -0.109 nan 4.420 nan 0.000 0.221 293 P C 1.319 178.866 177.300 0.411 0.000 1.145 293 P CA 0.353 63.637 63.100 0.306 0.000 0.795 293 P CB 0.249 32.088 31.700 0.233 0.000 0.775 294 L N -1.481 120.009 121.223 0.444 0.000 2.376 294 L HA -0.010 4.359 4.340 0.049 0.000 0.219 294 L C 0.605 177.574 176.870 0.165 0.000 1.133 294 L CA 1.424 56.430 54.840 0.277 0.000 0.816 294 L CB -0.432 41.589 42.059 -0.063 0.000 0.933 294 L HN -0.237 nan 8.230 nan 0.000 0.449 295 K N 0.778 121.295 120.400 0.196 0.000 2.240 295 K HA 0.401 4.751 4.320 0.049 0.000 0.271 295 K C -1.195 175.487 176.600 0.137 0.000 1.018 295 K CA -0.629 55.745 56.287 0.145 0.000 0.874 295 K CB 1.828 34.423 32.500 0.159 0.000 1.098 295 K HN -0.132 nan 8.250 nan 0.000 0.458 296 L N 4.406 125.689 121.223 0.100 0.000 2.305 296 L HA 0.424 4.794 4.340 0.049 0.000 0.284 296 L C -0.993 175.915 176.870 0.063 0.000 1.013 296 L CA -0.612 54.278 54.840 0.083 0.000 0.819 296 L CB 1.049 43.148 42.059 0.067 0.000 1.227 296 L HN 0.517 nan 8.230 nan 0.000 0.417 297 L N 6.419 127.684 121.223 0.070 0.000 2.265 297 L HA 0.514 4.884 4.340 0.049 0.000 0.289 297 L C -0.545 176.353 176.870 0.047 0.000 1.033 297 L CA -0.263 54.612 54.840 0.058 0.000 0.814 297 L CB 1.270 43.352 42.059 0.038 0.000 1.203 297 L HN 0.527 nan 8.230 nan 0.000 0.423 298 I N 4.153 124.737 120.570 0.023 0.000 2.377 298 I HA 0.382 4.581 4.170 0.049 0.000 0.293 298 I C -0.263 175.942 176.117 0.147 0.000 0.987 298 I CA -0.561 60.770 61.300 0.053 0.000 1.185 298 I CB 1.555 39.486 38.000 -0.116 0.000 1.341 298 I HN 0.542 nan 8.210 nan 0.000 0.455 299 K N 5.148 125.707 120.400 0.264 0.000 2.400 299 K HA 0.607 4.957 4.320 0.049 0.000 0.246 299 K C -1.637 175.286 176.600 0.538 0.000 0.995 299 K CA -1.006 55.471 56.287 0.316 0.000 0.840 299 K CB 2.732 35.350 32.500 0.197 0.000 1.293 299 K HN 0.392 nan 8.250 nan 0.000 0.445 300 Y N 0.672 121.182 120.300 0.350 0.000 2.362 300 Y HA 0.109 4.688 4.550 0.049 0.000 0.326 300 Y C -0.929 175.134 175.900 0.271 0.000 1.083 300 Y CA -0.683 57.629 58.100 0.353 0.000 1.073 300 Y CB 1.771 40.552 38.460 0.535 0.000 1.211 300 Y HN 0.622 nan 8.280 nan 0.000 0.433 301 E N 3.670 123.850 120.200 -0.032 0.000 2.415 301 E HA 0.344 4.724 4.350 0.049 0.000 0.260 301 E C 0.865 177.475 176.600 0.017 0.000 1.016 301 E CA 1.541 57.931 56.400 -0.016 0.000 0.924 301 E CB 0.253 29.883 29.700 -0.117 0.000 0.961 301 E HN 1.056 nan 8.360 nan 0.000 0.459 302 G N 3.866 112.634 108.800 -0.053 0.000 2.254 302 G HA2 -0.272 3.718 3.960 0.049 0.000 0.225 302 G HA3 -0.272 3.718 3.960 0.049 0.000 0.225 302 G C -0.085 174.541 174.900 -0.457 0.000 1.003 302 G CA -0.006 44.906 45.100 -0.313 0.000 0.622 302 G HN 0.506 nan 8.290 nan 0.000 0.507 303 F N 1.220 121.326 119.950 0.259 0.000 2.613 303 F HA 0.705 5.261 4.527 0.049 0.000 0.342 303 F C 1.033 176.904 175.800 0.119 0.000 1.066 303 F CA -0.197 57.923 58.000 0.200 0.000 1.002 303 F CB 1.716 40.885 39.000 0.282 0.000 1.319 303 F HN 0.183 nan 8.300 nan 0.000 0.495 304 T N -2.242 112.457 114.554 0.242 0.000 2.897 304 T HA 0.433 4.813 4.350 0.049 0.000 0.278 304 T C 1.075 175.785 174.700 0.017 0.000 0.981 304 T CA -0.222 61.953 62.100 0.124 0.000 0.973 304 T CB 1.292 70.248 68.868 0.147 0.000 1.092 304 T HN 0.701 nan 8.240 nan 0.000 0.543 305 G N -0.849 107.921 108.800 -0.049 0.000 2.422 305 G HA2 -0.123 3.866 3.960 0.049 0.000 0.218 305 G HA3 -0.123 3.866 3.960 0.049 0.000 0.218 305 G C 1.183 175.958 174.900 -0.209 0.000 1.140 305 G CA 0.595 45.615 45.100 -0.134 0.000 0.775 305 G HN 0.937 nan 8.290 nan 0.000 0.545 306 H N 0.610 119.640 119.070 -0.068 0.000 2.321 306 H HA -0.037 4.548 4.556 0.048 0.000 0.300 306 H C 2.320 177.524 175.328 -0.206 0.000 1.087 306 H CA 1.436 57.429 56.048 -0.092 0.000 1.319 306 H CB 0.089 29.820 29.762 -0.051 0.000 1.379 306 H HN 0.173 nan 8.280 nan 0.000 0.501 307 D N 0.579 120.868 120.400 -0.185 0.000 2.116 307 D HA -0.173 4.496 4.640 0.049 0.000 0.193 307 D C 2.234 177.866 176.300 -1.115 0.000 0.998 307 D CA 1.178 54.803 54.000 -0.626 0.000 0.836 307 D CB -0.338 40.047 40.800 -0.691 0.000 0.951 307 D HN 0.375 nan 8.370 nan 0.000 0.449 308 I N 0.639 120.752 120.570 -0.761 0.000 2.127 308 I HA -0.301 3.899 4.170 0.049 0.000 0.241 308 I C 2.699 178.788 176.117 -0.047 0.000 1.075 308 I CA 1.127 62.206 61.300 -0.369 0.000 1.334 308 I CB -0.320 37.653 38.000 -0.045 0.000 1.040 308 I HN 0.029 nan 8.210 nan 0.000 0.405 309 Q N 0.855 120.591 119.800 -0.107 0.000 2.152 309 Q HA -0.273 4.097 4.340 0.049 0.000 0.206 309 Q C 1.895 177.902 176.000 0.011 0.000 0.985 309 Q CA 2.032 57.816 55.803 -0.032 0.000 0.863 309 Q CB 0.014 28.730 28.738 -0.036 0.000 0.904 309 Q HN 0.453 nan 8.270 nan 0.000 0.422 310 N N -0.397 118.260 118.700 -0.070 0.000 2.080 310 N HA -0.140 4.629 4.740 0.049 0.000 0.189 310 N C 1.140 176.699 175.510 0.081 0.000 1.036 310 N CA 1.419 54.450 53.050 -0.031 0.000 0.846 310 N CB -0.460 37.983 38.487 -0.074 0.000 1.015 310 N HN 0.377 nan 8.380 nan 0.000 0.423 311 W N 0.634 121.937 121.300 0.005 0.000 2.321 311 W HA -0.094 4.597 4.660 0.051 0.000 0.306 311 W C 2.002 178.447 176.519 -0.123 0.000 1.217 311 W CA 0.491 57.795 57.345 -0.069 0.000 1.257 311 W CB -1.504 27.921 29.460 -0.059 0.000 1.145 311 W HN 0.059 nan 8.180 nan 0.000 0.509 312 F N -0.312 119.699 119.950 0.102 0.000 2.146 312 F HA -0.199 4.358 4.527 0.050 0.000 0.298 312 F C 2.717 178.408 175.800 -0.181 0.000 1.096 312 F CA 1.891 59.872 58.000 -0.031 0.000 1.275 312 F CB -1.080 37.887 39.000 -0.055 0.000 1.008 312 F HN -0.216 nan 8.300 nan 0.000 0.480 313 M N 0.151 119.705 119.600 -0.076 0.000 2.213 313 M HA -0.227 4.282 4.480 0.049 0.000 0.263 313 M C 1.738 177.826 176.300 -0.354 0.000 1.062 313 M CA 1.681 56.758 55.300 -0.371 0.000 1.105 313 M CB -0.242 32.212 32.600 -0.244 0.000 1.385 313 M HN 0.023 nan 8.290 nan 0.000 0.417 314 N N 0.653 119.226 118.700 -0.212 0.000 2.381 314 N HA -0.043 4.727 4.740 0.049 0.000 0.182 314 N C 1.263 176.556 175.510 -0.363 0.000 1.025 314 N CA 1.385 54.283 53.050 -0.253 0.000 0.888 314 N CB -0.182 38.241 38.487 -0.107 0.000 0.965 314 N HN 0.474 nan 8.380 nan 0.000 0.438 315 A N -0.192 122.465 122.820 -0.271 0.000 2.307 315 A HA 0.092 4.441 4.320 0.049 0.000 0.218 315 A C -0.314 177.225 177.584 -0.076 0.000 1.228 315 A CA -0.007 51.925 52.037 -0.175 0.000 0.857 315 A CB -0.532 18.377 19.000 -0.152 0.000 0.897 315 A HN 0.441 nan 8.150 nan 0.000 0.495 316 H N -2.055 116.959 119.070 -0.094 0.000 2.936 316 H HA -0.140 4.445 4.556 0.049 0.000 0.276 316 H C -0.482 174.826 175.328 -0.032 0.000 1.216 316 H CA 0.880 56.895 56.048 -0.056 0.000 1.132 316 H CB -2.064 27.741 29.762 0.072 0.000 1.303 316 H HN 0.550 nan 8.280 nan 0.000 0.370 317 I N 0.573 121.100 120.570 -0.072 0.000 2.378 317 I HA 0.276 4.476 4.170 0.049 0.000 0.291 317 I C -0.238 175.834 176.117 -0.076 0.000 0.992 317 I CA -0.662 60.694 61.300 0.094 0.000 1.154 317 I CB 0.941 39.106 38.000 0.276 0.000 1.315 317 I HN 0.028 nan 8.210 nan 0.000 0.448 318 Y N 6.307 126.755 120.300 0.246 0.000 2.356 318 Y HA 0.484 5.064 4.550 0.050 0.000 0.334 318 Y C 0.069 176.102 175.900 0.222 0.000 0.958 318 Y CA -0.510 57.722 58.100 0.220 0.000 1.196 318 Y CB 1.164 39.758 38.460 0.225 0.000 1.137 318 Y HN 0.354 nan 8.280 nan 0.000 0.485 319 L N 2.015 123.342 121.223 0.175 0.000 2.456 319 L HA 0.213 4.582 4.340 0.049 0.000 0.257 319 L C 1.525 178.468 176.870 0.122 0.000 1.162 319 L CA -0.266 54.617 54.840 0.072 0.000 0.808 319 L CB 1.078 43.078 42.059 -0.098 0.000 1.136 319 L HN 0.586 nan 8.230 nan 0.000 0.466 320 E N 0.952 121.205 120.200 0.087 0.000 2.015 320 E HA -0.058 4.321 4.350 0.049 0.000 0.191 320 E C -0.314 176.299 176.600 0.021 0.000 0.991 320 E CA 1.337 57.782 56.400 0.075 0.000 0.802 320 E CB 0.245 29.974 29.700 0.047 0.000 0.759 320 E HN 0.335 nan 8.360 nan 0.000 0.447 321 L N -2.386 118.838 121.223 0.002 0.000 2.999 321 L HA 0.667 5.037 4.340 0.049 0.000 0.274 321 L C -1.998 174.870 176.870 -0.004 0.000 1.044 321 L CA -0.159 54.680 54.840 -0.001 0.000 0.943 321 L CB 1.343 43.383 42.059 -0.032 0.000 1.522 321 L HN 0.037 nan 8.230 nan 0.000 0.400 322 A N 0.446 123.249 122.820 -0.029 0.000 2.572 322 A HA 0.775 5.125 4.320 0.049 0.000 0.295 322 A C -1.844 175.600 177.584 -0.233 0.000 1.072 322 A CA 0.013 51.972 52.037 -0.131 0.000 0.691 322 A CB 1.458 20.300 19.000 -0.264 0.000 1.291 322 A HN 0.824 nan 8.150 nan 0.000 0.404 323 D N -0.577 119.689 120.400 -0.224 0.000 2.650 323 D HA 0.478 5.148 4.640 0.049 0.000 0.255 323 D C -0.019 176.021 176.300 -0.434 0.000 1.135 323 D CA -0.427 53.407 54.000 -0.277 0.000 1.099 323 D CB 0.443 41.197 40.800 -0.077 0.000 1.273 323 D HN 0.182 nan 8.370 nan 0.000 0.628 324 D N -1.280 118.929 120.400 -0.318 0.000 2.149 324 D HA -0.149 4.520 4.640 0.049 0.000 0.198 324 D C 1.713 177.949 176.300 -0.107 0.000 0.990 324 D CA 1.392 55.286 54.000 -0.177 0.000 0.839 324 D CB -0.226 40.453 40.800 -0.202 0.000 0.948 324 D HN 0.503 nan 8.370 nan 0.000 0.460 325 Y N 0.519 120.811 120.300 -0.013 0.000 2.286 325 Y HA -0.010 4.570 4.550 0.050 0.000 0.293 325 Y C 1.305 177.199 175.900 -0.010 0.000 1.124 325 Y CA 0.119 58.209 58.100 -0.016 0.000 1.178 325 Y CB 0.242 38.675 38.460 -0.046 0.000 1.010 325 Y HN -0.037 nan 8.280 nan 0.000 0.536 326 Q N 0.168 120.026 119.800 0.096 0.000 2.472 326 Q HA 0.701 5.071 4.340 0.049 0.000 0.281 326 Q C -1.822 174.184 176.000 0.009 0.000 0.997 326 Q CA -1.111 54.730 55.803 0.063 0.000 0.828 326 Q CB 1.987 30.757 28.738 0.052 0.000 1.443 326 Q HN 0.015 nan 8.270 nan 0.000 0.390 327 A N 1.778 124.593 122.820 -0.008 0.000 2.305 327 A HA 0.681 5.031 4.320 0.049 0.000 0.322 327 A C -1.183 176.389 177.584 -0.019 0.000 1.187 327 A CA -0.679 51.325 52.037 -0.056 0.000 0.825 327 A CB 1.127 20.038 19.000 -0.149 0.000 1.164 327 A HN 0.607 nan 8.150 nan 0.000 0.498 328 L N 2.403 123.638 121.223 0.020 0.000 2.296 328 L HA 0.757 5.127 4.340 0.049 0.000 0.286 328 L C 0.119 176.976 176.870 -0.021 0.000 1.023 328 L CA -0.052 54.823 54.840 0.057 0.000 0.812 328 L CB 1.367 43.502 42.059 0.128 0.000 1.223 328 L HN 0.802 nan 8.230 nan 0.000 0.421 329 A N 6.428 129.229 122.820 -0.031 0.000 2.303 329 A HA 0.699 5.049 4.320 0.049 0.000 0.320 329 A C -0.596 176.988 177.584 0.000 0.000 1.192 329 A CA -0.521 51.493 52.037 -0.038 0.000 0.821 329 A CB 0.374 19.326 19.000 -0.079 0.000 1.188 329 A HN 0.701 nan 8.150 nan 0.000 0.492 330 I N 3.873 124.439 120.570 -0.008 0.000 2.297 330 I HA 0.189 4.389 4.170 0.049 0.000 0.291 330 I C -0.217 175.837 176.117 -0.106 0.000 1.033 330 I CA -0.156 61.121 61.300 -0.038 0.000 1.253 330 I CB 0.812 38.788 38.000 -0.040 0.000 1.396 330 I HN 0.527 nan 8.210 nan 0.000 0.476 331 L N 8.016 129.165 121.223 -0.123 0.000 2.436 331 L HA 0.323 4.692 4.340 0.049 0.000 0.265 331 L C -2.164 174.425 176.870 -0.468 0.000 1.168 331 L CA -1.696 52.980 54.840 -0.274 0.000 0.815 331 L CB 0.203 42.160 42.059 -0.169 0.000 1.109 331 L HN 0.277 nan 8.230 nan 0.000 0.462 332 P HA 0.129 nan 4.420 nan 0.000 0.279 332 P C -0.568 176.283 177.300 -0.749 0.000 1.239 332 P CA -0.310 62.226 63.100 -0.940 0.000 0.789 332 P CB 0.524 31.332 31.700 -1.486 0.000 0.933 333 L N 3.024 124.016 121.223 -0.384 0.000 2.382 333 L HA 0.128 4.498 4.340 0.049 0.000 0.259 333 L C 0.577 177.667 176.870 0.366 0.000 1.291 333 L CA -0.447 54.342 54.840 -0.085 0.000 1.176 333 L CB -0.624 41.255 42.059 -0.300 0.000 1.373 333 L HN 0.302 nan 8.230 nan 0.000 0.426 334 W N 3.426 124.984 121.300 0.431 0.000 2.274 334 W HA 0.056 4.747 4.660 0.052 0.000 0.345 334 W C 0.722 177.532 176.519 0.484 0.000 1.265 334 W CA 0.188 57.703 57.345 0.284 0.000 1.293 334 W CB 0.076 29.549 29.460 0.021 0.000 1.175 334 W HN 0.509 nan 8.180 nan 0.000 0.577 335 H N -0.755 118.556 119.070 0.401 0.000 3.017 335 H HA 0.072 4.657 4.556 0.049 0.000 0.346 335 H C 1.357 176.770 175.328 0.141 0.000 1.286 335 H CA -0.403 55.792 56.048 0.245 0.000 1.120 335 H CB 0.380 30.301 29.762 0.265 0.000 1.860 335 H HN 0.589 nan 8.280 nan 0.000 0.542 336 H N 1.047 120.209 119.070 0.154 0.000 2.426 336 H HA -0.134 4.452 4.556 0.050 0.000 0.298 336 H C -0.101 175.257 175.328 0.051 0.000 1.107 336 H CA 1.767 57.858 56.048 0.070 0.000 1.298 336 H CB -0.252 29.554 29.762 0.074 0.000 1.377 336 H HN 0.618 nan 8.280 nan 0.000 0.519 337 D N 1.158 121.194 120.400 -0.606 0.000 2.463 337 D HA 0.031 4.700 4.640 0.049 0.000 0.224 337 D C -0.108 176.050 176.300 -0.236 0.000 1.174 337 D CA -0.270 53.532 54.000 -0.330 0.000 0.829 337 D CB -0.519 40.095 40.800 -0.310 0.000 0.993 337 D HN 0.556 nan 8.370 nan 0.000 0.497 338 D N -0.612 119.521 120.400 -0.445 0.000 2.377 338 D HA 0.139 4.809 4.640 0.049 0.000 0.245 338 D C 0.147 176.409 176.300 -0.063 0.000 1.196 338 D CA -0.409 53.358 54.000 -0.389 0.000 0.962 338 D CB 0.938 41.382 40.800 -0.593 0.000 1.127 338 D HN -0.232 nan 8.370 nan 0.000 0.471 339 T N 0.089 114.668 114.554 0.042 0.000 3.296 339 T HA 0.078 4.457 4.350 0.049 0.000 0.285 339 T C -0.865 173.925 174.700 0.151 0.000 1.014 339 T CA -0.338 61.812 62.100 0.083 0.000 0.920 339 T CB -0.958 67.945 68.868 0.058 0.000 1.143 339 T HN 0.367 nan 8.240 nan 0.000 0.522 340 Y N 1.363 121.727 120.300 0.106 0.000 2.309 340 Y HA 0.400 4.979 4.550 0.048 0.000 0.327 340 Y C 0.345 176.371 175.900 0.211 0.000 1.172 340 Y CA -0.713 57.501 58.100 0.191 0.000 1.280 340 Y CB 0.582 39.239 38.460 0.328 0.000 1.234 340 Y HN 0.116 nan 8.280 nan 0.000 0.512 341 L N 8.329 129.407 121.223 -0.242 0.000 2.583 341 L HA 0.057 4.426 4.340 0.049 0.000 0.239 341 L C 1.008 177.947 176.870 0.115 0.000 1.347 341 L CA 0.116 54.915 54.840 -0.068 0.000 1.246 341 L CB -0.876 41.091 42.059 -0.154 0.000 1.496 341 L HN 0.793 nan 8.230 nan 0.000 0.413 342 F N 0.897 120.980 119.950 0.222 0.000 2.134 342 F HA -0.207 4.350 4.527 0.049 0.000 0.299 342 F C 1.954 177.810 175.800 0.093 0.000 1.097 342 F CA 1.623 59.772 58.000 0.247 0.000 1.264 342 F CB 0.355 39.395 39.000 0.067 0.000 1.001 342 F HN 0.380 nan 8.300 nan 0.000 0.479 343 D N -0.216 120.179 120.400 -0.009 0.000 2.144 343 D HA -0.150 4.520 4.640 0.049 0.000 0.199 343 D C 2.451 178.680 176.300 -0.119 0.000 0.984 343 D CA 1.504 55.432 54.000 -0.120 0.000 0.834 343 D CB -0.415 40.382 40.800 -0.005 0.000 0.955 343 D HN 0.232 nan 8.370 nan 0.000 0.465 344 S N 0.343 116.011 115.700 -0.053 0.000 2.383 344 S HA -0.096 4.403 4.470 0.049 0.000 0.227 344 S C 1.844 176.419 174.600 -0.041 0.000 1.026 344 S CA 0.219 58.396 58.200 -0.039 0.000 0.981 344 S CB -0.189 62.999 63.200 -0.020 0.000 0.818 344 S HN 0.172 nan 8.310 nan 0.000 0.472 345 L N 1.962 123.165 121.223 -0.032 0.000 1.989 345 L HA -0.074 4.295 4.340 0.049 0.000 0.211 345 L C 1.953 178.785 176.870 -0.063 0.000 1.071 345 L CA 1.726 56.574 54.840 0.013 0.000 0.749 345 L CB -0.611 41.532 42.059 0.141 0.000 0.890 345 L HN 0.273 nan 8.230 nan 0.000 0.431 346 L N -1.060 120.034 121.223 -0.214 0.000 2.046 346 L HA -0.194 4.176 4.340 0.049 0.000 0.208 346 L C 2.758 179.562 176.870 -0.110 0.000 1.077 346 L CA 1.284 56.001 54.840 -0.205 0.000 0.747 346 L CB -0.555 41.294 42.059 -0.350 0.000 0.896 346 L HN 0.244 nan 8.230 nan 0.000 0.432 347 R N 0.846 121.285 120.500 -0.102 0.000 2.083 347 R HA -0.164 4.206 4.340 0.049 0.000 0.237 347 R C 2.201 178.469 176.300 -0.054 0.000 1.137 347 R CA 1.689 57.751 56.100 -0.065 0.000 0.951 347 R CB -0.230 30.038 30.300 -0.052 0.000 0.851 347 R HN 0.195 nan 8.270 nan 0.000 0.434 348 K N -0.403 119.967 120.400 -0.050 0.000 2.097 348 K HA -0.077 4.273 4.320 0.049 0.000 0.206 348 K C 2.073 178.616 176.600 -0.095 0.000 1.049 348 K CA 1.707 57.959 56.287 -0.058 0.000 0.933 348 K CB -0.185 32.293 32.500 -0.036 0.000 0.717 348 K HN 0.208 nan 8.250 nan 0.000 0.442 349 I N 0.958 121.482 120.570 -0.077 0.000 2.252 349 I HA -0.249 3.950 4.170 0.049 0.000 0.245 349 I C 2.138 178.240 176.117 -0.025 0.000 1.102 349 I CA 1.263 62.522 61.300 -0.068 0.000 1.385 349 I CB -0.208 37.809 38.000 0.028 0.000 1.064 349 I HN 0.210 nan 8.210 nan 0.000 0.414 350 E N 0.955 121.141 120.200 -0.023 0.000 2.033 350 E HA -0.269 4.111 4.350 0.049 0.000 0.199 350 E C 0.984 177.562 176.600 -0.038 0.000 1.011 350 E CA 1.821 58.210 56.400 -0.018 0.000 0.815 350 E CB -0.103 29.581 29.700 -0.026 0.000 0.755 350 E HN 0.470 nan 8.360 nan 0.000 0.451 351 D N -0.314 120.053 120.400 -0.054 0.000 2.325 351 D HA 0.068 4.737 4.640 0.049 0.000 0.234 351 D C -0.124 176.119 176.300 -0.096 0.000 1.122 351 D CA 0.140 54.101 54.000 -0.065 0.000 0.850 351 D CB 0.079 40.846 40.800 -0.055 0.000 0.921 351 D HN 0.084 nan 8.370 nan 0.000 0.513 352 M N 0.891 120.422 119.600 -0.116 0.000 2.249 352 M HA 0.098 4.608 4.480 0.049 0.000 0.340 352 M C 0.092 176.271 176.300 -0.203 0.000 1.166 352 M CA 0.212 55.407 55.300 -0.175 0.000 1.115 352 M CB 1.094 33.578 32.600 -0.195 0.000 1.606 352 M HN 0.023 nan 8.290 nan 0.000 0.448 353 I N 5.431 125.845 120.570 -0.261 0.000 2.388 353 I HA 0.344 4.544 4.170 0.049 0.000 0.281 353 I C -1.304 174.539 176.117 -0.458 0.000 1.046 353 I CA -0.383 60.750 61.300 -0.279 0.000 1.187 353 I CB 0.158 38.033 38.000 -0.207 0.000 1.351 353 I HN 0.553 nan 8.210 nan 0.000 0.472 354 L N 8.294 129.209 121.223 -0.513 0.000 2.334 354 L HA 0.632 5.001 4.340 0.049 0.000 0.275 354 L C -1.815 174.725 176.870 -0.550 0.000 1.036 354 L CA -1.848 52.488 54.840 -0.841 0.000 0.807 354 L CB 0.742 42.236 42.059 -0.941 0.000 1.231 354 L HN 0.459 nan 8.230 nan 0.000 0.438 355 P HA 0.143 nan 4.420 nan 0.000 0.273 355 P C -1.150 176.228 177.300 0.129 0.000 1.250 355 P CA -0.526 62.462 63.100 -0.186 0.000 0.793 355 P CB 0.507 32.090 31.700 -0.195 0.000 1.011 356 K N 1.013 121.534 120.400 0.201 0.000 2.350 356 K HA 0.113 4.462 4.320 0.049 0.000 0.279 356 K C 0.854 177.664 176.600 0.350 0.000 1.027 356 K CA -0.489 55.930 56.287 0.219 0.000 0.969 356 K CB 0.453 33.023 32.500 0.117 0.000 0.954 356 K HN 0.424 nan 8.250 nan 0.000 0.474 357 K N 0.706 121.258 120.400 0.255 0.000 2.344 357 K HA 0.084 4.433 4.320 0.049 0.000 0.260 357 K C -0.097 176.507 176.600 0.008 0.000 0.988 357 K CA -0.189 56.177 56.287 0.131 0.000 0.909 357 K CB 0.454 32.894 32.500 -0.099 0.000 0.968 357 K HN 0.752 nan 8.250 nan 0.000 0.505 366 Q N 3.258 123.061 119.800 0.005 0.000 2.344 366 Q HA 0.366 4.735 4.340 0.049 0.000 0.253 366 Q C 0.206 176.270 176.000 0.105 0.000 1.050 366 Q CA -0.097 55.733 55.803 0.045 0.000 0.912 366 Q CB 0.577 29.365 28.738 0.083 0.000 1.258 366 Q HN 0.607 nan 8.270 nan 0.000 0.443 367 L N 2.044 123.257 121.223 -0.016 0.000 2.453 367 L HA 0.175 4.545 4.340 0.049 0.000 0.261 367 L C 0.484 177.404 176.870 0.083 0.000 1.179 367 L CA -0.861 53.962 54.840 -0.028 0.000 0.813 367 L CB 0.080 41.902 42.059 -0.395 0.000 1.110 367 L HN 0.393 nan 8.230 nan 0.000 0.466 368 L N 1.333 122.634 121.223 0.129 0.000 2.418 368 L HA 0.104 4.474 4.340 0.049 0.000 0.274 368 L C 1.109 178.086 176.870 0.178 0.000 1.135 368 L CA 0.672 55.572 54.840 0.101 0.000 0.870 368 L CB 0.903 42.978 42.059 0.028 0.000 1.154 368 L HN 0.806 nan 8.230 nan 0.000 0.462 369 T N -0.501 114.133 114.554 0.133 0.000 3.015 369 T HA 0.068 4.447 4.350 0.049 0.000 0.250 369 T C 0.984 175.703 174.700 0.032 0.000 1.057 369 T CA 0.452 62.633 62.100 0.134 0.000 1.066 369 T CB -0.267 68.718 68.868 0.196 0.000 0.959 369 T HN 0.593 nan 8.240 nan 0.000 0.488 370 T N 3.142 117.712 114.554 0.027 0.000 2.940 370 T HA 0.134 4.513 4.350 0.049 0.000 0.309 370 T C 0.361 175.055 174.700 -0.010 0.000 1.056 370 T CA -0.438 61.669 62.100 0.013 0.000 1.137 370 T CB 0.251 69.129 68.868 0.017 0.000 0.976 370 T HN 0.683 nan 8.240 nan 0.000 0.547 371 E N 2.644 122.849 120.200 0.008 0.000 2.425 371 E HA 0.473 4.853 4.350 0.049 0.000 0.258 371 E C 0.200 176.771 176.600 -0.048 0.000 1.151 371 E CA -0.813 55.583 56.400 -0.007 0.000 0.958 371 E CB 0.397 30.156 29.700 0.099 0.000 0.968 371 E HN 0.759 nan 8.360 nan 0.000 0.451 372 G N 0.991 109.658 108.800 -0.221 0.000 2.596 372 G HA2 0.252 4.241 3.960 0.049 0.000 0.296 372 G HA3 0.252 4.241 3.960 0.049 0.000 0.296 372 G C -1.481 173.289 174.900 -0.216 0.000 1.513 372 G CA -0.741 44.291 45.100 -0.114 0.000 0.851 372 G HN 0.785 nan 8.290 nan 0.000 0.548 373 N N -0.674 118.045 118.700 0.031 0.000 2.513 373 N HA 0.587 5.356 4.740 0.049 0.000 0.274 373 N C -0.807 174.823 175.510 0.200 0.000 1.189 373 N CA -0.556 52.595 53.050 0.168 0.000 0.975 373 N CB 1.449 40.084 38.487 0.246 0.000 1.157 373 N HN 0.639 nan 8.380 nan 0.000 0.465 374 Y N -0.387 119.925 120.300 0.020 0.000 2.425 374 Y HA 0.493 5.072 4.550 0.047 0.000 0.344 374 Y C -1.183 174.721 175.900 0.007 0.000 0.969 374 Y CA -1.014 57.097 58.100 0.018 0.000 1.052 374 Y CB 1.633 39.996 38.460 -0.161 0.000 1.215 374 Y HN 0.539 nan 8.280 nan 0.000 0.451 375 K N 7.154 127.136 120.400 -0.697 0.000 2.345 375 K HA 0.325 4.674 4.320 0.049 0.000 0.255 375 K C -2.316 173.831 176.600 -0.755 0.000 0.934 375 K CA -1.990 54.014 56.287 -0.471 0.000 0.801 375 K CB 2.175 34.534 32.500 -0.235 0.000 1.137 375 K HN 0.403 nan 8.250 nan 0.000 0.424 376 P HA -0.124 nan 4.420 nan 0.000 0.242 376 P C 0.030 177.286 177.300 -0.074 0.000 1.197 376 P CA 0.347 63.402 63.100 -0.076 0.000 0.765 376 P CB 0.271 32.033 31.700 0.102 0.000 0.936 385 C N 3.488 122.930 119.300 0.236 0.000 2.441 385 C HA 0.522 5.011 4.460 0.049 0.000 0.318 385 C C -0.081 174.991 174.990 0.136 0.000 1.222 385 C CA -0.504 58.597 59.018 0.139 0.000 1.474 385 C CB 0.147 27.929 27.740 0.070 0.000 2.125 385 C HN 0.626 nan 8.230 nan 0.000 0.479 386 D N 3.332 123.791 120.400 0.099 0.000 2.583 386 D HA -0.041 4.628 4.640 0.049 0.000 0.232 386 D C 0.995 177.334 176.300 0.065 0.000 1.128 386 D CA 0.405 54.449 54.000 0.074 0.000 0.859 386 D CB 0.674 41.503 40.800 0.049 0.000 1.169 386 D HN 0.645 nan 8.370 nan 0.000 0.481 387 L N 4.008 125.268 121.223 0.062 0.000 2.127 387 L HA -0.228 4.142 4.340 0.049 0.000 0.211 387 L C 1.859 178.746 176.870 0.029 0.000 1.089 387 L CA 1.814 56.683 54.840 0.048 0.000 0.757 387 L CB -0.060 42.024 42.059 0.042 0.000 0.899 387 L HN 0.311 nan 8.230 nan 0.000 0.434 388 K N -0.606 119.809 120.400 0.025 0.000 2.211 388 K HA -0.118 4.232 4.320 0.049 0.000 0.203 388 K C 1.557 178.167 176.600 0.017 0.000 1.050 388 K CA 1.328 57.625 56.287 0.017 0.000 0.945 388 K CB -0.033 32.477 32.500 0.015 0.000 0.732 388 K HN 0.317 nan 8.250 nan 0.000 0.451 389 K N -0.218 120.196 120.400 0.023 0.000 2.372 389 K HA 0.185 4.534 4.320 0.049 0.000 0.200 389 K C 1.189 177.802 176.600 0.021 0.000 1.022 389 K CA 0.044 56.344 56.287 0.022 0.000 1.125 389 K CB 0.923 33.438 32.500 0.025 0.000 0.855 389 K HN 0.035 nan 8.250 nan 0.000 0.524 390 A N 1.558 124.392 122.820 0.022 0.000 2.218 390 A HA -0.018 4.331 4.320 0.049 0.000 0.209 390 A C 0.802 178.393 177.584 0.012 0.000 1.168 390 A CA 0.135 52.184 52.037 0.020 0.000 0.804 390 A CB -0.112 18.904 19.000 0.026 0.000 0.834 390 A HN 0.139 nan 8.150 nan 0.000 0.482 391 K N 0.099 120.505 120.400 0.011 0.000 2.447 391 K HA 0.277 4.627 4.320 0.049 0.000 0.281 391 K C 1.121 177.727 176.600 0.009 0.000 1.031 391 K CA 0.918 57.210 56.287 0.008 0.000 1.019 391 K CB -0.133 32.372 32.500 0.008 0.000 0.918 391 K HN 0.642 nan 8.250 nan 0.000 0.476 392 G N 3.087 111.892 108.800 0.009 0.000 2.234 392 G HA2 -0.204 3.785 3.960 0.049 0.000 0.235 392 G HA3 -0.204 3.785 3.960 0.049 0.000 0.235 392 G C -0.303 174.599 174.900 0.005 0.000 0.997 392 G CA -0.063 45.042 45.100 0.009 0.000 0.623 392 G HN 0.562 nan 8.290 nan 0.000 0.514 393 K N 0.559 120.961 120.400 0.003 0.000 2.126 393 K HA 0.612 4.961 4.320 0.049 0.000 0.257 393 K C 0.303 176.900 176.600 -0.006 0.000 1.007 393 K CA -0.571 55.713 56.287 -0.005 0.000 0.928 393 K CB 1.777 34.272 32.500 -0.007 0.000 1.013 393 K HN 0.155 nan 8.250 nan 0.000 0.473 394 V N 2.873 122.777 119.914 -0.017 0.000 2.406 394 V HA 0.063 4.213 4.120 0.049 0.000 0.272 394 V C 0.190 176.271 176.094 -0.022 0.000 1.043 394 V CA -0.871 61.416 62.300 -0.021 0.000 0.915 394 V CB 1.029 32.828 31.823 -0.041 0.000 0.988 394 V HN 0.514 nan 8.190 nan 0.000 0.466 395 L N 5.356 126.580 121.223 0.002 0.000 2.499 395 L HA 0.301 4.670 4.340 0.049 0.000 0.273 395 L C 1.129 177.999 176.870 0.000 0.000 1.195 395 L CA 1.078 55.922 54.840 0.007 0.000 0.882 395 L CB 1.012 43.102 42.059 0.051 0.000 1.133 395 L HN 0.736 nan 8.230 nan 0.000 0.483 396 A N 5.587 128.377 122.820 -0.051 0.000 2.303 396 A HA 0.325 4.674 4.320 0.049 0.000 0.217 396 A C 0.876 178.417 177.584 -0.072 0.000 1.205 396 A CA -0.044 51.949 52.037 -0.072 0.000 0.875 396 A CB 0.043 18.960 19.000 -0.137 0.000 0.910 396 A HN 0.682 nan 8.150 nan 0.000 0.501 397 R N -0.071 120.399 120.500 -0.048 0.000 2.584 397 R HA 0.381 4.751 4.340 0.049 0.000 0.276 397 R C -1.348 175.016 176.300 0.107 0.000 1.046 397 R CA -0.736 55.346 56.100 -0.031 0.000 0.906 397 R CB 0.713 30.968 30.300 -0.076 0.000 1.215 397 R HN 0.394 nan 8.270 nan 0.000 0.449 398 H N 3.364 122.473 119.070 0.064 0.000 3.064 398 H HA 0.024 4.608 4.556 0.046 0.000 0.329 398 H C 0.185 175.527 175.328 0.023 0.000 1.020 398 H CA 0.475 56.540 56.048 0.028 0.000 1.402 398 H CB 0.432 30.210 29.762 0.027 0.000 1.379 398 H HN 0.270 nan 8.280 nan 0.000 0.594 399 I N 4.437 125.064 120.570 0.095 0.000 2.304 399 I HA 0.073 4.273 4.170 0.049 0.000 0.291 399 I C -0.004 176.136 176.117 0.039 0.000 1.018 399 I CA -0.347 61.002 61.300 0.081 0.000 1.260 399 I CB 0.694 38.725 38.000 0.051 0.000 1.390 399 I HN 0.179 nan 8.210 nan 0.000 0.475 400 V N 9.223 129.202 119.914 0.108 0.000 2.357 400 V HA 0.313 4.463 4.120 0.049 0.000 0.281 400 V C -2.248 173.903 176.094 0.096 0.000 1.015 400 V CA -1.480 60.857 62.300 0.062 0.000 0.827 400 V CB 1.803 33.711 31.823 0.142 0.000 1.018 400 V HN 0.549 nan 8.190 nan 0.000 0.432 401 P HA 0.322 nan 4.420 nan 0.000 0.279 401 P C -1.403 175.774 177.300 -0.204 0.000 1.239 401 P CA -0.261 62.798 63.100 -0.068 0.000 0.789 401 P CB 0.696 32.218 31.700 -0.297 0.000 0.933 402 Y N 3.749 123.979 120.300 -0.116 0.000 2.345 402 Y HA 0.336 4.914 4.550 0.047 0.000 0.331 402 Y C -1.675 174.140 175.900 -0.141 0.000 0.959 402 Y CA -2.330 55.706 58.100 -0.107 0.000 1.204 402 Y CB 1.675 40.102 38.460 -0.056 0.000 1.135 402 Y HN 0.324 nan 8.280 nan 0.000 0.477 403 P HA 0.185 nan 4.420 nan 0.000 0.277 403 P C -2.441 174.652 177.300 -0.345 0.000 1.271 403 P CA -2.056 60.871 63.100 -0.289 0.000 0.795 403 P CB 1.235 32.625 31.700 -0.517 0.000 1.101 404 P HA 0.111 nan 4.420 nan 0.000 0.262 404 P C 0.680 177.770 177.300 -0.351 0.000 1.304 404 P CA 0.430 63.276 63.100 -0.423 0.000 0.859 404 P CB -0.259 31.122 31.700 -0.531 0.000 1.310 405 G N 0.800 109.215 108.800 -0.641 0.000 2.149 405 G HA2 -0.217 3.772 3.960 0.049 0.000 0.235 405 G HA3 -0.217 3.772 3.960 0.049 0.000 0.235 405 G C -0.155 174.491 174.900 -0.423 0.000 1.018 405 G CA 0.192 44.654 45.100 -1.064 0.000 0.728 405 G HN 0.486 nan 8.290 nan 0.000 0.508 406 I N -2.878 117.552 120.570 -0.234 0.000 2.740 406 I HA 0.856 5.056 4.170 0.049 0.000 0.303 406 I C -2.654 173.389 176.117 -0.124 0.000 1.044 406 I CA -4.059 57.207 61.300 -0.056 0.000 1.064 406 I CB 1.380 39.466 38.000 0.143 0.000 1.249 406 I HN -0.137 nan 8.210 nan 0.000 0.433 407 P HA 0.265 nan 4.420 nan 0.000 0.267 407 P C 0.576 177.609 177.300 -0.445 0.000 1.205 407 P CA -0.036 62.792 63.100 -0.454 0.000 0.765 407 P CB 0.507 31.595 31.700 -1.020 0.000 0.828 408 I N 0.703 121.089 120.570 -0.306 0.000 3.265 408 I HA 0.297 4.497 4.170 0.049 0.000 0.282 408 I C 0.381 176.307 176.117 -0.318 0.000 1.207 408 I CA 0.658 61.861 61.300 -0.162 0.000 1.449 408 I CB 0.091 38.102 38.000 0.019 0.000 1.121 408 I HN 0.045 nan 8.210 nan 0.000 0.442 409 I N 0.821 121.156 120.570 -0.391 0.000 2.499 409 I HA 0.394 4.594 4.170 0.049 0.000 0.288 409 I C -1.263 174.637 176.117 -0.361 0.000 1.048 409 I CA -0.529 60.592 61.300 -0.298 0.000 1.062 409 I CB 1.937 39.870 38.000 -0.112 0.000 1.238 409 I HN -0.124 nan 8.210 nan 0.000 0.426 410 F N 4.116 123.983 119.950 -0.139 0.000 2.399 410 F HA 0.362 4.918 4.527 0.049 0.000 0.334 410 F C 0.804 176.747 175.800 0.240 0.000 1.097 410 F CA -0.727 57.257 58.000 -0.027 0.000 1.076 410 F CB 1.105 40.104 39.000 -0.002 0.000 1.162 410 F HN 0.375 nan 8.300 nan 0.000 0.495 411 K N 1.498 122.292 120.400 0.657 0.000 2.543 411 K HA 0.196 4.546 4.320 0.049 0.000 0.279 411 K C 1.017 177.812 176.600 0.326 0.000 1.001 411 K CA 1.259 57.777 56.287 0.385 0.000 1.088 411 K CB -0.192 32.480 32.500 0.286 0.000 0.863 411 K HN 0.958 nan 8.250 nan 0.000 0.488 412 G N 2.492 111.343 108.800 0.086 0.000 2.194 412 G HA2 -0.233 3.757 3.960 0.049 0.000 0.236 412 G HA3 -0.233 3.757 3.960 0.049 0.000 0.236 412 G C -0.267 174.582 174.900 -0.085 0.000 0.987 412 G CA 0.165 45.154 45.100 -0.185 0.000 0.635 412 G HN 0.684 nan 8.290 nan 0.000 0.520 413 E N 0.857 121.139 120.200 0.138 0.000 2.349 413 E HA 0.456 4.835 4.350 0.049 0.000 0.265 413 E C -0.197 176.445 176.600 0.070 0.000 1.064 413 E CA -0.067 56.429 56.400 0.162 0.000 0.886 413 E CB 0.805 30.623 29.700 0.197 0.000 1.036 413 E HN 0.124 nan 8.360 nan 0.000 0.413 414 T N 2.568 117.160 114.554 0.063 0.000 2.817 414 T HA 0.289 4.668 4.350 0.049 0.000 0.293 414 T C 0.437 175.156 174.700 0.032 0.000 0.964 414 T CA -0.426 61.696 62.100 0.036 0.000 1.085 414 T CB 0.194 69.084 68.868 0.036 0.000 0.921 414 T HN 0.239 nan 8.240 nan 0.000 0.502 415 I N 3.870 124.451 120.570 0.019 0.000 2.529 415 I HA 0.254 4.454 4.170 0.049 0.000 0.284 415 I C 1.222 177.345 176.117 0.010 0.000 1.082 415 I CA -0.199 61.108 61.300 0.012 0.000 1.406 415 I CB 0.691 38.697 38.000 0.009 0.000 1.405 415 I HN 0.672 nan 8.210 nan 0.000 0.548 416 T N 0.220 114.777 114.554 0.004 0.000 2.926 416 T HA 0.360 4.740 4.350 0.049 0.000 0.289 416 T C 0.733 175.430 174.700 -0.005 0.000 1.054 416 T CA -0.847 61.256 62.100 0.004 0.000 1.015 416 T CB 1.678 70.550 68.868 0.007 0.000 1.167 416 T HN 0.602 nan 8.240 nan 0.000 0.526 417 E N 0.614 120.813 120.200 -0.002 0.000 2.097 417 E HA -0.222 4.158 4.350 0.049 0.000 0.196 417 E C 1.718 178.308 176.600 -0.017 0.000 1.000 417 E CA 1.500 57.896 56.400 -0.006 0.000 0.804 417 E CB -0.164 29.535 29.700 -0.002 0.000 0.740 417 E HN 0.519 nan 8.360 nan 0.000 0.454 418 N N 0.204 118.894 118.700 -0.017 0.000 2.216 418 N HA -0.078 4.691 4.740 0.049 0.000 0.183 418 N C 1.733 177.211 175.510 -0.054 0.000 1.017 418 N CA 0.971 54.004 53.050 -0.028 0.000 0.861 418 N CB -0.124 38.354 38.487 -0.016 0.000 0.986 418 N HN 0.172 nan 8.380 nan 0.000 0.428 419 M N 0.177 119.746 119.600 -0.052 0.000 2.117 419 M HA -0.073 4.436 4.480 0.049 0.000 0.262 419 M C 1.849 178.091 176.300 -0.097 0.000 1.065 419 M CA 1.289 56.541 55.300 -0.080 0.000 1.114 419 M CB -0.273 32.295 32.600 -0.054 0.000 1.361 419 M HN 0.059 nan 8.290 nan 0.000 0.408 420 I N -0.013 120.521 120.570 -0.060 0.000 2.179 420 I HA -0.287 3.913 4.170 0.049 0.000 0.242 420 I C 2.220 178.296 176.117 -0.068 0.000 1.088 420 I CA 1.484 62.754 61.300 -0.051 0.000 1.357 420 I CB -0.485 37.502 38.000 -0.023 0.000 1.051 420 I HN 0.320 nan 8.210 nan 0.000 0.409 421 E N 0.593 120.756 120.200 -0.061 0.000 2.049 421 E HA -0.297 4.083 4.350 0.049 0.000 0.198 421 E C 2.124 178.661 176.600 -0.105 0.000 1.007 421 E CA 1.577 57.941 56.400 -0.060 0.000 0.809 421 E CB -0.336 29.338 29.700 -0.043 0.000 0.749 421 E HN 0.292 nan 8.360 nan 0.000 0.450 422 L N 0.860 121.987 121.223 -0.160 0.000 1.989 422 L HA -0.179 4.190 4.340 0.049 0.000 0.211 422 L C 2.297 178.855 176.870 -0.521 0.000 1.071 422 L CA 1.521 56.183 54.840 -0.296 0.000 0.749 422 L CB -0.419 41.448 42.059 -0.321 0.000 0.890 422 L HN -0.028 nan 8.230 nan 0.000 0.431 423 V N 0.137 119.781 119.914 -0.450 0.000 2.407 423 V HA -0.278 3.872 4.120 0.049 0.000 0.248 423 V C 2.413 178.428 176.094 -0.132 0.000 1.055 423 V CA 1.867 63.934 62.300 -0.390 0.000 1.049 423 V CB -1.014 30.704 31.823 -0.175 0.000 0.662 423 V HN 0.601 nan 8.190 nan 0.000 0.455 424 N N 0.190 118.840 118.700 -0.085 0.000 2.142 424 N HA -0.169 4.601 4.740 0.049 0.000 0.186 424 N C 1.808 177.329 175.510 0.020 0.000 1.023 424 N CA 1.236 54.278 53.050 -0.013 0.000 0.852 424 N CB -0.097 38.382 38.487 -0.014 0.000 0.998 424 N HN 0.352 nan 8.380 nan 0.000 0.424 425 E N -0.085 120.118 120.200 0.004 0.000 2.110 425 E HA -0.173 4.206 4.350 0.049 0.000 0.193 425 E C 1.842 178.547 176.600 0.175 0.000 0.988 425 E CA 0.872 57.309 56.400 0.063 0.000 0.804 425 E CB -0.588 29.141 29.700 0.049 0.000 0.745 425 E HN 0.631 nan 8.360 nan 0.000 0.458 426 Y N 0.791 121.095 120.300 0.007 0.000 2.053 426 Y HA -0.247 4.332 4.550 0.048 0.000 0.277 426 Y C 2.533 178.441 175.900 0.014 0.000 1.159 426 Y CA 0.620 58.726 58.100 0.010 0.000 1.125 426 Y CB -0.285 38.182 38.460 0.011 0.000 0.969 426 Y HN 0.012 nan 8.280 nan 0.000 0.492 427 L N -0.135 121.204 121.223 0.193 0.000 2.046 427 L HA -0.226 4.143 4.340 0.049 0.000 0.208 427 L C 2.310 179.223 176.870 0.071 0.000 1.077 427 L CA 1.211 56.114 54.840 0.106 0.000 0.747 427 L CB -0.596 41.510 42.059 0.078 0.000 0.896 427 L HN 0.275 nan 8.230 nan 0.000 0.432 428 E N -0.164 120.076 120.200 0.067 0.000 2.114 428 E HA -0.271 4.108 4.350 0.049 0.000 0.199 428 E C 1.902 178.528 176.600 0.044 0.000 1.008 428 E CA 2.140 58.568 56.400 0.047 0.000 0.810 428 E CB -0.031 29.695 29.700 0.044 0.000 0.739 428 E HN 0.582 nan 8.360 nan 0.000 0.456 429 T N -3.760 110.828 114.554 0.057 0.000 3.129 429 T HA 0.241 4.620 4.350 0.049 0.000 0.251 429 T C 1.340 176.057 174.700 0.029 0.000 1.117 429 T CA 0.459 62.584 62.100 0.041 0.000 1.034 429 T CB 0.709 69.605 68.868 0.048 0.000 0.968 429 T HN 0.305 nan 8.240 nan 0.000 0.526 430 G N 1.328 110.147 108.800 0.032 0.000 2.157 430 G HA2 -0.258 3.732 3.960 0.049 0.000 0.248 430 G HA3 -0.258 3.732 3.960 0.049 0.000 0.248 430 G C -0.028 174.880 174.900 0.015 0.000 0.979 430 G CA 0.100 45.212 45.100 0.020 0.000 0.650 430 G HN 0.661 nan 8.290 nan 0.000 0.529 431 M N 1.070 120.678 119.600 0.015 0.000 2.217 431 M HA 0.457 4.966 4.480 0.049 0.000 0.352 431 M C 0.413 176.725 176.300 0.019 0.000 1.376 431 M CA -0.379 54.913 55.300 -0.013 0.000 1.107 431 M CB 0.132 32.678 32.600 -0.091 0.000 1.723 431 M HN 0.114 nan 8.290 nan 0.000 0.461 432 I N 5.751 126.336 120.570 0.026 0.000 2.598 432 I HA 0.040 4.240 4.170 0.049 0.000 0.284 432 I C -0.388 175.793 176.117 0.107 0.000 1.140 432 I CA 0.288 61.614 61.300 0.043 0.000 1.420 432 I CB 0.174 38.177 38.000 0.006 0.000 1.387 432 I HN 0.280 nan 8.210 nan 0.000 0.553 433 V N 6.636 126.616 119.914 0.111 0.000 2.407 433 V HA 0.324 4.473 4.120 0.049 0.000 0.291 433 V C 0.140 176.325 176.094 0.151 0.000 1.018 433 V CA -0.906 61.495 62.300 0.169 0.000 0.842 433 V CB 1.023 32.961 31.823 0.191 0.000 0.996 433 V HN 0.663 nan 8.190 nan 0.000 0.426 434 E N 2.660 122.983 120.200 0.205 0.000 2.349 434 E HA 0.528 4.908 4.350 0.049 0.000 0.265 434 E C 1.155 177.872 176.600 0.195 0.000 1.064 434 E CA 0.309 56.813 56.400 0.173 0.000 0.886 434 E CB 1.242 31.063 29.700 0.202 0.000 1.036 434 E HN 1.007 nan 8.360 nan 0.000 0.413 435 G N 1.505 110.433 108.800 0.214 0.000 2.176 435 G HA2 -0.202 3.788 3.960 0.049 0.000 0.253 435 G HA3 -0.202 3.788 3.960 0.049 0.000 0.253 435 G C 0.046 175.154 174.900 0.347 0.000 0.979 435 G CA -0.214 45.043 45.100 0.261 0.000 0.641 435 G HN 0.348 nan 8.290 nan 0.000 0.530 436 I N 0.271 120.994 120.570 0.256 0.000 2.465 436 I HA 0.562 4.762 4.170 0.049 0.000 0.291 436 I C -0.110 176.006 176.117 -0.002 0.000 1.014 436 I CA -0.782 60.636 61.300 0.197 0.000 1.093 436 I CB 1.817 39.893 38.000 0.127 0.000 1.267 436 I HN 0.002 nan 8.210 nan 0.000 0.431 437 K N 5.149 125.424 120.400 -0.209 0.000 2.565 437 K HA 0.324 4.674 4.320 0.049 0.000 0.249 437 K C -0.750 175.641 176.600 -0.350 0.000 0.958 437 K CA -0.728 55.285 56.287 -0.457 0.000 0.806 437 K CB 1.585 33.455 32.500 -1.049 0.000 1.194 437 K HN 0.511 nan 8.250 nan 0.000 0.434 438 N N 2.714 121.287 118.700 -0.212 0.000 2.738 438 N HA -0.234 4.536 4.740 0.049 0.000 0.249 438 N C -0.511 174.958 175.510 -0.068 0.000 1.047 438 N CA 0.808 53.777 53.050 -0.135 0.000 0.707 438 N CB -1.452 36.938 38.487 -0.163 0.000 0.937 438 N HN 0.968 nan 8.380 nan 0.000 0.545 439 N N -1.719 116.960 118.700 -0.035 0.000 2.678 439 N HA -0.248 4.521 4.740 0.049 0.000 0.249 439 N C -0.685 174.854 175.510 0.049 0.000 1.119 439 N CA 1.418 54.475 53.050 0.013 0.000 0.718 439 N CB -0.306 38.188 38.487 0.012 0.000 1.060 439 N HN 0.588 nan 8.380 nan 0.000 0.552 440 K N 0.441 120.883 120.400 0.070 0.000 2.221 440 K HA 0.689 5.038 4.320 0.049 0.000 0.243 440 K C 0.284 177.122 176.600 0.396 0.000 0.968 440 K CA -0.681 55.731 56.287 0.209 0.000 0.846 440 K CB 1.745 34.399 32.500 0.256 0.000 1.141 440 K HN 0.191 nan 8.250 nan 0.000 0.434 441 I N -1.315 119.495 120.570 0.400 0.000 2.740 441 I HA 0.450 4.650 4.170 0.049 0.000 0.303 441 I C -1.129 175.030 176.117 0.070 0.000 1.044 441 I CA -1.370 60.126 61.300 0.325 0.000 1.064 441 I CB 1.440 39.526 38.000 0.144 0.000 1.249 441 I HN 0.332 nan 8.210 nan 0.000 0.433 442 L N 6.290 127.314 121.223 -0.331 0.000 2.278 442 L HA 0.588 4.957 4.340 0.049 0.000 0.287 442 L C -0.097 176.583 176.870 -0.316 0.000 1.072 442 L CA 0.083 54.497 54.840 -0.710 0.000 0.819 442 L CB 0.986 42.433 42.059 -1.020 0.000 1.176 442 L HN 0.641 nan 8.230 nan 0.000 0.435 443 V N 0.000 119.766 119.914 -0.246 0.000 2.409 443 V HA 0.000 4.150 4.120 0.049 0.000 0.244 443 V CA 0.000 62.219 62.300 -0.136 0.000 1.235 443 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556