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 1g1a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKILITGGAG FIGSAVVRHI IKNTQDTVVN IDKLTYAGNL ESLSDISESN DATA SEQUENCE RYNFEHADIC DSAEITRIFE QYQPDAVMHL AAESHVDRSI TGPAAFIETN DATA SEQUENCE IVGTYALLEV ARKYWSALGE DKKNNFRFHH ISTDEVYGDL PHPDEVENSV DATA SEQUENCE TLPLFTETTA YAPSSPYSAS KASSDHLVRA WRRTYGLPTI VTNCSNNYGP DATA SEQUENCE YHFPEKLIPL VILNALEGKP LPIYGKGDQI RDWLYVEDHA RALHMVVTEG DATA SEQUENCE KAGETYNIGG HNEKKNLDVV FTICDLLDEI VPKATSYREQ ITYVADRPGH DATA SEQUENCE DRRYAIDAGK ISRELGWKPL ETFESGIRKT VEWYLANTQW VNNVKSGAYQ DATA SEQUENCE SW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 5.102 125.537 120.400 0.059 0.000 2.213 2 K HA 0.659 4.987 4.320 0.013 0.000 0.270 2 K C -1.521 175.082 176.600 0.005 0.000 1.002 2 K CA -0.456 55.855 56.287 0.039 0.000 0.868 2 K CB 0.886 33.420 32.500 0.058 0.000 1.093 2 K HN 0.703 nan 8.250 nan 0.000 0.454 3 I N 5.853 126.405 120.570 -0.030 0.000 2.339 3 I HA 0.241 4.419 4.170 0.013 0.000 0.290 3 I C -0.260 175.771 176.117 -0.143 0.000 0.994 3 I CA -0.887 60.368 61.300 -0.074 0.000 1.191 3 I CB 1.502 39.475 38.000 -0.046 0.000 1.343 3 I HN 0.478 nan 8.210 nan 0.000 0.458 4 L N 7.950 129.047 121.223 -0.209 0.000 2.265 4 L HA 0.561 4.908 4.340 0.013 0.000 0.288 4 L C -0.822 175.910 176.870 -0.230 0.000 1.058 4 L CA -0.172 54.489 54.840 -0.298 0.000 0.809 4 L CB 0.482 42.255 42.059 -0.477 0.000 1.179 4 L HN 0.530 nan 8.230 nan 0.000 0.429 5 I N 4.261 124.718 120.570 -0.189 0.000 2.465 5 I HA 0.345 4.523 4.170 0.013 0.000 0.291 5 I C 0.109 176.171 176.117 -0.091 0.000 1.014 5 I CA -0.522 60.695 61.300 -0.138 0.000 1.093 5 I CB 2.256 40.194 38.000 -0.104 0.000 1.267 5 I HN 0.580 nan 8.210 nan 0.000 0.431 6 T N 0.999 115.525 114.554 -0.048 0.000 2.902 6 T HA 0.589 4.947 4.350 0.013 0.000 0.283 6 T C 0.853 175.553 174.700 0.001 0.000 1.009 6 T CA 0.048 62.162 62.100 0.022 0.000 1.051 6 T CB 1.701 70.664 68.868 0.159 0.000 0.999 6 T HN 1.070 nan 8.240 nan 0.000 0.474 7 G N 0.965 109.775 108.800 0.018 0.000 2.160 7 G HA2 -0.194 3.774 3.960 0.013 0.000 0.251 7 G HA3 -0.194 3.774 3.960 0.013 0.000 0.251 7 G C 1.045 175.935 174.900 -0.018 0.000 1.008 7 G CA 0.267 45.361 45.100 -0.009 0.000 0.724 7 G HN 1.472 nan 8.290 nan 0.000 0.514 8 G N -0.030 108.781 108.800 0.018 0.000 2.470 8 G HA2 0.233 4.201 3.960 0.013 0.000 0.220 8 G HA3 0.233 4.201 3.960 0.013 0.000 0.220 8 G C 1.557 176.466 174.900 0.016 0.000 1.121 8 G CA 1.743 46.855 45.100 0.021 0.000 0.766 8 G HN 1.645 nan 8.290 nan 0.000 0.553 9 A N 0.140 122.981 122.820 0.036 0.000 2.307 9 A HA 0.598 4.926 4.320 0.013 0.000 0.218 9 A C 1.427 179.023 177.584 0.021 0.000 1.228 9 A CA 0.589 52.630 52.037 0.006 0.000 0.857 9 A CB -0.130 18.863 19.000 -0.011 0.000 0.897 9 A HN 0.478 nan 8.150 nan 0.000 0.495 10 G N -1.947 106.852 108.800 -0.002 0.000 2.557 10 G HA2 0.359 4.327 3.960 0.013 0.000 0.292 10 G HA3 0.359 4.327 3.960 0.013 0.000 0.292 10 G C 0.610 175.553 174.900 0.071 0.000 1.237 10 G CA -0.216 44.891 45.100 0.012 0.000 0.978 10 G HN 0.149 nan 8.290 nan 0.000 0.498 11 F N 0.125 120.043 119.950 -0.053 0.000 2.026 11 F HA -0.119 4.415 4.527 0.012 0.000 0.296 11 F C 2.420 178.146 175.800 -0.123 0.000 1.133 11 F CA 1.657 59.636 58.000 -0.034 0.000 1.188 11 F CB -0.489 38.507 39.000 -0.007 0.000 0.968 11 F HN 0.241 nan 8.300 nan 0.000 0.476 12 I N 0.161 120.453 120.570 -0.463 0.000 2.286 12 I HA -0.144 4.034 4.170 0.013 0.000 0.245 12 I C 2.780 178.673 176.117 -0.373 0.000 1.104 12 I CA 1.194 62.151 61.300 -0.573 0.000 1.397 12 I CB -1.496 36.273 38.000 -0.384 0.000 1.072 12 I HN 0.329 nan 8.210 nan 0.000 0.417 13 G N 1.241 109.896 108.800 -0.241 0.000 2.476 13 G HA2 -0.337 3.631 3.960 0.013 0.000 0.218 13 G HA3 -0.337 3.631 3.960 0.013 0.000 0.218 13 G C 1.822 176.612 174.900 -0.182 0.000 1.164 13 G CA 1.388 46.375 45.100 -0.189 0.000 0.768 13 G HN 0.518 nan 8.290 nan 0.000 0.560 14 S N 1.148 116.738 115.700 -0.183 0.000 2.399 14 S HA 0.138 4.616 4.470 0.013 0.000 0.231 14 S C 2.572 177.010 174.600 -0.270 0.000 1.022 14 S CA 1.521 59.589 58.200 -0.219 0.000 0.983 14 S CB -0.443 62.603 63.200 -0.257 0.000 0.803 14 S HN 0.659 nan 8.310 nan 0.000 0.480 15 A N 1.327 123.959 122.820 -0.314 0.000 1.969 15 A HA 0.125 4.453 4.320 0.013 0.000 0.218 15 A C 2.384 179.835 177.584 -0.221 0.000 1.169 15 A CA 1.411 53.265 52.037 -0.304 0.000 0.635 15 A CB -0.970 17.785 19.000 -0.407 0.000 0.810 15 A HN 0.439 nan 8.150 nan 0.000 0.445 16 V N -0.463 119.314 119.914 -0.228 0.000 2.307 16 V HA -0.215 3.913 4.120 0.013 0.000 0.245 16 V C 2.594 178.640 176.094 -0.080 0.000 1.045 16 V CA 1.985 64.188 62.300 -0.162 0.000 1.024 16 V CB -0.675 31.026 31.823 -0.203 0.000 0.651 16 V HN 0.372 nan 8.190 nan 0.000 0.449 17 V N -0.033 119.823 119.914 -0.097 0.000 2.261 17 V HA -0.276 3.852 4.120 0.013 0.000 0.246 17 V C 2.583 178.621 176.094 -0.092 0.000 1.047 17 V CA 2.162 64.427 62.300 -0.060 0.000 1.015 17 V CB -0.823 30.977 31.823 -0.039 0.000 0.642 17 V HN 0.468 nan 8.190 nan 0.000 0.446 18 R N -0.757 119.662 120.500 -0.135 0.000 2.105 18 R HA -0.230 4.118 4.340 0.013 0.000 0.239 18 R C 2.321 178.571 176.300 -0.083 0.000 1.135 18 R CA 2.004 58.025 56.100 -0.132 0.000 0.967 18 R CB -0.578 29.632 30.300 -0.151 0.000 0.861 18 R HN 0.677 nan 8.270 nan 0.000 0.442 19 H N 0.864 119.839 119.070 -0.157 0.000 2.326 19 H HA -0.007 4.556 4.556 0.013 0.000 0.301 19 H C 1.880 177.100 175.328 -0.181 0.000 1.081 19 H CA 1.693 57.645 56.048 -0.160 0.000 1.334 19 H CB -0.113 29.544 29.762 -0.175 0.000 1.385 19 H HN 0.071 nan 8.280 nan 0.000 0.504 20 I N 0.001 120.431 120.570 -0.232 0.000 2.286 20 I HA -0.221 3.957 4.170 0.013 0.000 0.248 20 I C 1.696 177.687 176.117 -0.210 0.000 1.115 20 I CA 0.666 61.801 61.300 -0.276 0.000 1.392 20 I CB -0.132 37.818 38.000 -0.083 0.000 1.065 20 I HN 0.322 nan 8.210 nan 0.000 0.418 21 I N 0.789 121.275 120.570 -0.139 0.000 2.406 21 I HA -0.168 4.010 4.170 0.013 0.000 0.249 21 I C 2.284 178.329 176.117 -0.119 0.000 1.122 21 I CA 1.549 62.791 61.300 -0.097 0.000 1.431 21 I CB -0.952 37.002 38.000 -0.076 0.000 1.087 21 I HN 0.236 nan 8.210 nan 0.000 0.424 22 K N 0.648 120.957 120.400 -0.152 0.000 2.243 22 K HA 0.039 4.367 4.320 0.013 0.000 0.201 22 K C 0.828 177.328 176.600 -0.166 0.000 1.051 22 K CA 0.687 56.897 56.287 -0.129 0.000 0.970 22 K CB 0.205 32.647 32.500 -0.095 0.000 0.755 22 K HN 0.298 nan 8.250 nan 0.000 0.465 23 N N 0.521 119.040 118.700 -0.301 0.000 2.194 23 N HA 0.011 4.759 4.740 0.013 0.000 0.231 23 N C -0.224 175.089 175.510 -0.329 0.000 1.247 23 N CA 0.205 53.067 53.050 -0.313 0.000 0.884 23 N CB 1.446 39.709 38.487 -0.372 0.000 1.146 23 N HN 0.166 nan 8.380 nan 0.000 0.516 24 T N -2.939 111.437 114.554 -0.296 0.000 2.804 24 T HA 0.311 4.669 4.350 0.013 0.000 0.290 24 T C 0.373 175.019 174.700 -0.090 0.000 1.099 24 T CA -0.465 61.512 62.100 -0.204 0.000 1.011 24 T CB 2.284 70.977 68.868 -0.290 0.000 1.291 24 T HN -0.321 nan 8.240 nan 0.000 0.523 25 Q N 0.232 120.018 119.800 -0.024 0.000 2.408 25 Q HA 0.196 4.544 4.340 0.013 0.000 0.205 25 Q C -0.220 175.793 176.000 0.020 0.000 0.919 25 Q CA 0.291 56.096 55.803 0.002 0.000 0.932 25 Q CB 0.089 28.839 28.738 0.020 0.000 1.058 25 Q HN 0.654 nan 8.270 nan 0.000 0.517 26 D N 0.916 121.337 120.400 0.035 0.000 2.360 26 D HA 0.081 4.729 4.640 0.013 0.000 0.242 26 D C 0.112 176.433 176.300 0.035 0.000 1.184 26 D CA 0.474 54.505 54.000 0.052 0.000 0.930 26 D CB 1.146 42.007 40.800 0.102 0.000 1.161 26 D HN -0.131 nan 8.370 nan 0.000 0.447 27 T N -1.014 113.565 114.554 0.041 0.000 2.932 27 T HA 0.552 4.910 4.350 0.013 0.000 0.289 27 T C -1.142 173.573 174.700 0.026 0.000 1.039 27 T CA -0.719 61.406 62.100 0.043 0.000 1.024 27 T CB 1.366 70.264 68.868 0.050 0.000 1.090 27 T HN 0.140 nan 8.240 nan 0.000 0.496 28 V N 3.607 123.535 119.914 0.023 0.000 2.841 28 V HA 0.845 4.973 4.120 0.013 0.000 0.310 28 V C -1.289 174.711 176.094 -0.157 0.000 1.090 28 V CA -0.642 61.639 62.300 -0.033 0.000 0.930 28 V CB 1.877 33.721 31.823 0.035 0.000 1.014 28 V HN 0.806 nan 8.190 nan 0.000 0.425 29 V N 5.995 125.742 119.914 -0.279 0.000 2.378 29 V HA 0.632 4.760 4.120 0.013 0.000 0.288 29 V C -0.586 175.288 176.094 -0.368 0.000 1.016 29 V CA -0.395 61.605 62.300 -0.501 0.000 0.840 29 V CB 1.477 32.748 31.823 -0.920 0.000 0.994 29 V HN 1.091 nan 8.190 nan 0.000 0.431 30 N N 6.903 125.421 118.700 -0.304 0.000 2.437 30 N HA 0.434 5.182 4.740 0.013 0.000 0.259 30 N C -0.845 174.610 175.510 -0.092 0.000 0.983 30 N CA -0.387 52.612 53.050 -0.085 0.000 0.937 30 N CB 0.966 39.552 38.487 0.164 0.000 1.122 30 N HN 0.691 nan 8.380 nan 0.000 0.499 31 I N 2.518 123.028 120.570 -0.101 0.000 2.312 31 I HA 0.298 4.476 4.170 0.013 0.000 0.290 31 I C -0.295 175.827 176.117 0.009 0.000 1.008 31 I CA -0.439 60.792 61.300 -0.115 0.000 1.226 31 I CB 0.947 38.883 38.000 -0.106 0.000 1.371 31 I HN 0.420 nan 8.210 nan 0.000 0.468 32 D N 6.161 126.597 120.400 0.061 0.000 2.977 32 D HA 0.103 4.751 4.640 0.013 0.000 0.220 32 D C 0.107 176.525 176.300 0.197 0.000 1.267 32 D CA -0.471 53.631 54.000 0.170 0.000 0.884 32 D CB 2.172 43.157 40.800 0.308 0.000 1.667 32 D HN 0.647 nan 8.370 nan 0.000 0.536 33 K N 3.066 123.539 120.400 0.121 0.000 2.444 33 K HA 0.191 4.519 4.320 0.013 0.000 0.193 33 K C 0.541 177.272 176.600 0.218 0.000 1.024 33 K CA -0.049 56.308 56.287 0.117 0.000 1.077 33 K CB -0.015 32.500 32.500 0.024 0.000 0.833 33 K HN 0.500 nan 8.250 nan 0.000 0.517 34 L N 2.786 124.099 121.223 0.150 0.000 3.671 34 L HA -0.223 4.125 4.340 0.013 0.000 0.609 34 L C 0.275 177.146 176.870 0.001 0.000 1.251 34 L CA 0.471 55.331 54.840 0.033 0.000 0.934 34 L CB -2.411 39.595 42.059 -0.087 0.000 1.496 34 L HN 0.602 nan 8.230 nan 0.000 0.854 35 T N -2.672 111.851 114.554 -0.051 0.000 2.793 35 T HA 0.288 4.646 4.350 0.013 0.000 0.299 35 T C 1.306 175.925 174.700 -0.135 0.000 1.038 35 T CA 0.307 62.359 62.100 -0.081 0.000 0.948 35 T CB 0.380 69.138 68.868 -0.183 0.000 1.231 35 T HN 0.399 nan 8.240 nan 0.000 0.538 36 Y N -0.560 119.793 120.300 0.088 0.000 2.365 36 Y HA 0.083 4.640 4.550 0.011 0.000 0.287 36 Y C 2.409 178.452 175.900 0.239 0.000 1.162 36 Y CA 0.675 58.877 58.100 0.171 0.000 1.260 36 Y CB -1.333 37.200 38.460 0.122 0.000 0.976 36 Y HN 0.605 nan 8.280 nan 0.000 0.548 37 A N 1.278 123.496 122.820 -1.004 0.000 2.072 37 A HA 0.280 4.608 4.320 0.013 0.000 0.216 37 A C 1.737 179.136 177.584 -0.309 0.000 1.156 37 A CA 0.486 52.059 52.037 -0.772 0.000 0.701 37 A CB -1.076 17.400 19.000 -0.872 0.000 0.816 37 A HN 0.540 nan 8.150 nan 0.000 0.458 38 G N -0.293 108.452 108.800 -0.092 0.000 2.444 38 G HA2 0.417 4.385 3.960 0.013 0.000 0.268 38 G HA3 0.417 4.385 3.960 0.013 0.000 0.268 38 G C -0.612 174.442 174.900 0.257 0.000 1.203 38 G CA -0.329 44.798 45.100 0.045 0.000 0.835 38 G HN 0.176 nan 8.290 nan 0.000 0.543 39 N N 1.738 120.584 118.700 0.244 0.000 2.581 39 N HA 0.127 4.875 4.740 0.013 0.000 0.279 39 N C 1.113 176.703 175.510 0.133 0.000 1.124 39 N CA -0.584 52.660 53.050 0.322 0.000 0.833 39 N CB 1.523 40.294 38.487 0.473 0.000 1.338 39 N HN 0.286 nan 8.380 nan 0.000 0.533 40 L N 1.743 122.959 121.223 -0.013 0.000 2.265 40 L HA -0.045 4.303 4.340 0.013 0.000 0.215 40 L C 1.684 178.558 176.870 0.007 0.000 1.117 40 L CA 0.992 55.767 54.840 -0.108 0.000 0.782 40 L CB 0.060 41.982 42.059 -0.228 0.000 0.914 40 L HN 0.561 nan 8.230 nan 0.000 0.441 41 E N -0.298 119.978 120.200 0.127 0.000 2.204 41 E HA -0.140 4.218 4.350 0.013 0.000 0.194 41 E C 2.082 178.859 176.600 0.295 0.000 0.989 41 E CA 1.080 57.613 56.400 0.222 0.000 0.824 41 E CB 0.036 29.903 29.700 0.277 0.000 0.756 41 E HN 0.384 nan 8.360 nan 0.000 0.477 42 S N 0.482 116.343 115.700 0.270 0.000 2.555 42 S HA 0.014 4.492 4.470 0.013 0.000 0.230 42 S C 1.536 175.926 174.600 -0.350 0.000 0.978 42 S CA 0.551 58.682 58.200 -0.116 0.000 0.934 42 S CB 0.140 63.284 63.200 -0.093 0.000 0.766 42 S HN 0.198 nan 8.310 nan 0.000 0.533 43 L N 0.867 121.987 121.223 -0.172 0.000 2.858 43 L HA 0.142 4.490 4.340 0.013 0.000 0.251 43 L C 2.180 178.937 176.870 -0.189 0.000 1.149 43 L CA 0.190 54.883 54.840 -0.246 0.000 0.955 43 L CB -0.110 41.781 42.059 -0.279 0.000 1.289 43 L HN 0.326 nan 8.230 nan 0.000 0.542 44 S N 0.695 116.354 115.700 -0.068 0.000 2.389 44 S HA -0.254 4.224 4.470 0.013 0.000 0.231 44 S C 1.206 175.786 174.600 -0.033 0.000 1.052 44 S CA 1.947 60.136 58.200 -0.017 0.000 1.053 44 S CB -0.588 62.653 63.200 0.068 0.000 0.886 44 S HN 0.626 nan 8.310 nan 0.000 0.456 45 D N -0.529 119.851 120.400 -0.033 0.000 2.538 45 D HA 0.390 5.038 4.640 0.013 0.000 0.234 45 D C 0.519 176.771 176.300 -0.080 0.000 1.191 45 D CA -0.256 53.725 54.000 -0.030 0.000 0.828 45 D CB 0.256 41.062 40.800 0.009 0.000 0.981 45 D HN 0.469 nan 8.370 nan 0.000 0.490 46 I N -0.552 119.927 120.570 -0.152 0.000 5.157 46 I HA -0.030 4.148 4.170 0.013 0.000 0.350 46 I C 1.448 177.376 176.117 -0.315 0.000 1.233 46 I CA 0.383 61.549 61.300 -0.223 0.000 1.476 46 I CB 0.263 38.082 38.000 -0.302 0.000 1.619 46 I HN 0.062 nan 8.210 nan 0.000 0.557 47 S N 0.193 115.703 115.700 -0.317 0.000 2.537 47 S HA -0.032 4.446 4.470 0.013 0.000 0.240 47 S C 1.344 175.980 174.600 0.060 0.000 0.981 47 S CA 0.926 58.987 58.200 -0.231 0.000 0.948 47 S CB -0.262 62.877 63.200 -0.102 0.000 0.759 47 S HN 0.354 nan 8.310 nan 0.000 0.531 48 E N 1.522 121.738 120.200 0.026 0.000 2.452 48 E HA 0.197 4.555 4.350 0.013 0.000 0.197 48 E C 0.688 177.339 176.600 0.085 0.000 1.022 48 E CA 0.056 56.498 56.400 0.071 0.000 0.890 48 E CB 0.020 29.744 29.700 0.041 0.000 0.918 48 E HN 0.518 nan 8.360 nan 0.000 0.496 49 S N 1.652 117.397 115.700 0.075 0.000 2.558 49 S HA 0.009 4.487 4.470 0.013 0.000 0.288 49 S C 1.048 175.727 174.600 0.132 0.000 1.318 49 S CA -0.359 57.892 58.200 0.085 0.000 1.056 49 S CB 0.426 63.666 63.200 0.065 0.000 0.853 49 S HN 0.027 nan 8.310 nan 0.000 0.505 50 N N 3.604 122.360 118.700 0.094 0.000 2.512 50 N HA 0.026 4.774 4.740 0.013 0.000 0.183 50 N C 1.089 176.657 175.510 0.098 0.000 1.073 50 N CA 0.532 53.637 53.050 0.091 0.000 0.911 50 N CB -0.092 38.433 38.487 0.063 0.000 0.964 50 N HN 0.600 nan 8.380 nan 0.000 0.447 51 R N -0.583 119.980 120.500 0.105 0.000 2.317 51 R HA 0.068 4.416 4.340 0.013 0.000 0.208 51 R C -0.363 176.026 176.300 0.147 0.000 0.914 51 R CA -0.045 56.115 56.100 0.099 0.000 1.060 51 R CB 0.163 30.504 30.300 0.069 0.000 1.015 51 R HN 0.158 nan 8.270 nan 0.000 0.498 52 Y N 0.443 120.763 120.300 0.033 0.000 2.409 52 Y HA 0.401 4.959 4.550 0.013 0.000 0.343 52 Y C -1.141 174.801 175.900 0.071 0.000 0.973 52 Y CA -1.142 56.979 58.100 0.034 0.000 1.064 52 Y CB 1.203 39.677 38.460 0.023 0.000 1.207 52 Y HN -0.175 nan 8.280 nan 0.000 0.452 53 N N 5.522 123.817 118.700 -0.674 0.000 2.260 53 N HA 0.282 5.030 4.740 0.013 0.000 0.293 53 N C -2.131 172.971 175.510 -0.679 0.000 1.058 53 N CA -0.447 52.318 53.050 -0.476 0.000 0.824 53 N CB 2.300 40.713 38.487 -0.123 0.000 1.551 53 N HN 0.604 nan 8.380 nan 0.000 0.475 54 F N 1.553 121.222 119.950 -0.468 0.000 2.458 54 F HA 0.426 4.961 4.527 0.014 0.000 0.336 54 F C -0.543 175.218 175.800 -0.065 0.000 1.114 54 F CA -0.513 57.327 58.000 -0.267 0.000 0.987 54 F CB 1.146 40.136 39.000 -0.017 0.000 1.130 54 F HN 0.181 nan 8.300 nan 0.000 0.458 55 E N 4.890 124.511 120.200 -0.965 0.000 2.220 55 E HA 0.066 4.424 4.350 0.013 0.000 0.256 55 E C -1.048 174.986 176.600 -0.943 0.000 0.881 55 E CA -0.420 55.544 56.400 -0.727 0.000 0.766 55 E CB 1.094 30.577 29.700 -0.362 0.000 1.187 55 E HN 0.756 nan 8.360 nan 0.000 0.419 56 H N 2.511 121.059 119.070 -0.869 0.000 3.224 56 H HA 0.407 4.973 4.556 0.016 0.000 0.265 56 H C -1.014 174.225 175.328 -0.147 0.000 1.461 56 H CA -0.055 55.754 56.048 -0.399 0.000 1.509 56 H CB 0.034 29.829 29.762 0.056 0.000 1.686 56 H HN 0.520 nan 8.280 nan 0.000 0.514 57 A N 4.351 127.018 122.820 -0.255 0.000 2.594 57 A HA 0.244 4.572 4.320 0.013 0.000 0.291 57 A C -1.245 176.265 177.584 -0.123 0.000 1.105 57 A CA -0.964 50.946 52.037 -0.212 0.000 0.694 57 A CB 1.850 20.769 19.000 -0.135 0.000 1.291 57 A HN 0.662 nan 8.150 nan 0.000 0.410 58 D N 0.823 121.170 120.400 -0.089 0.000 2.193 58 D HA 0.330 4.978 4.640 0.013 0.000 0.244 58 D C 1.381 177.675 176.300 -0.009 0.000 1.064 58 D CA -0.381 53.600 54.000 -0.032 0.000 0.845 58 D CB 1.062 41.847 40.800 -0.024 0.000 1.148 58 D HN 0.549 nan 8.370 nan 0.000 0.464 59 I N 0.571 121.153 120.570 0.019 0.000 2.850 59 I HA -0.161 4.017 4.170 0.013 0.000 0.266 59 I C 1.450 177.570 176.117 0.005 0.000 1.257 59 I CA 0.496 61.809 61.300 0.021 0.000 1.465 59 I CB -0.382 37.651 38.000 0.055 0.000 1.091 59 I HN 0.171 nan 8.210 nan 0.000 0.467 60 C N 0.906 120.214 119.300 0.013 0.000 2.514 60 C HA 0.035 4.503 4.460 0.013 0.000 0.271 60 C C 1.348 176.337 174.990 -0.000 0.000 1.399 60 C CA 0.095 59.121 59.018 0.012 0.000 1.765 60 C CB -1.390 26.366 27.740 0.026 0.000 1.893 60 C HN 0.506 nan 8.230 nan 0.000 0.531 61 D N 0.992 121.387 120.400 -0.009 0.000 2.508 61 D HA 0.093 4.741 4.640 0.013 0.000 0.224 61 D C 1.120 177.407 176.300 -0.022 0.000 1.171 61 D CA 0.333 54.324 54.000 -0.014 0.000 1.006 61 D CB 0.589 41.376 40.800 -0.022 0.000 1.073 61 D HN 0.256 nan 8.370 nan 0.000 0.513 62 S N 1.997 117.679 115.700 -0.028 0.000 2.365 62 S HA -0.240 4.238 4.470 0.013 0.000 0.225 62 S C 2.058 176.634 174.600 -0.039 0.000 1.039 62 S CA 1.251 59.421 58.200 -0.050 0.000 1.033 62 S CB -0.108 63.060 63.200 -0.054 0.000 0.887 62 S HN 0.651 nan 8.310 nan 0.000 0.447 63 A N 1.729 124.535 122.820 -0.022 0.000 1.859 63 A HA -0.214 4.114 4.320 0.013 0.000 0.217 63 A C 2.140 179.722 177.584 -0.003 0.000 1.198 63 A CA 2.071 54.101 52.037 -0.012 0.000 0.629 63 A CB -0.874 18.122 19.000 -0.007 0.000 0.830 63 A HN 0.430 nan 8.150 nan 0.000 0.446 64 E N 0.020 120.218 120.200 -0.003 0.000 2.058 64 E HA -0.161 4.197 4.350 0.013 0.000 0.194 64 E C 1.797 178.413 176.600 0.027 0.000 0.997 64 E CA 1.422 57.825 56.400 0.005 0.000 0.801 64 E CB -0.293 29.398 29.700 -0.014 0.000 0.746 64 E HN 0.492 nan 8.360 nan 0.000 0.450 65 I N 0.710 121.293 120.570 0.021 0.000 2.286 65 I HA -0.221 3.957 4.170 0.013 0.000 0.248 65 I C 2.115 178.297 176.117 0.108 0.000 1.115 65 I CA 1.525 62.869 61.300 0.074 0.000 1.392 65 I CB -1.663 36.354 38.000 0.029 0.000 1.065 65 I HN 0.159 nan 8.210 nan 0.000 0.418 66 T N 0.648 115.207 114.554 0.007 0.000 2.746 66 T HA -0.211 4.147 4.350 0.013 0.000 0.267 66 T C 2.075 176.829 174.700 0.089 0.000 1.039 66 T CA 1.445 63.543 62.100 -0.003 0.000 1.142 66 T CB -0.258 68.591 68.868 -0.031 0.000 0.866 66 T HN 0.300 nan 8.240 nan 0.000 0.444 67 R N 0.676 121.221 120.500 0.074 0.000 2.080 67 R HA -0.066 4.282 4.340 0.013 0.000 0.236 67 R C 2.421 178.798 176.300 0.130 0.000 1.137 67 R CA 1.561 57.709 56.100 0.080 0.000 0.943 67 R CB -0.512 29.819 30.300 0.051 0.000 0.846 67 R HN 0.384 nan 8.270 nan 0.000 0.431 68 I N 0.227 120.895 120.570 0.163 0.000 2.208 68 I HA -0.303 3.875 4.170 0.013 0.000 0.245 68 I C 2.059 178.327 176.117 0.252 0.000 1.097 68 I CA 1.355 62.793 61.300 0.229 0.000 1.363 68 I CB -0.345 37.732 38.000 0.127 0.000 1.051 68 I HN 0.145 nan 8.210 nan 0.000 0.413 69 F N 1.121 121.063 119.950 -0.012 0.000 2.102 69 F HA -0.239 4.297 4.527 0.014 0.000 0.298 69 F C 2.625 178.399 175.800 -0.044 0.000 1.105 69 F CA 1.882 59.792 58.000 -0.151 0.000 1.239 69 F CB -0.473 38.359 39.000 -0.279 0.000 0.991 69 F HN 0.025 nan 8.300 nan 0.000 0.474 70 E N 0.262 120.609 120.200 0.244 0.000 2.077 70 E HA -0.248 4.110 4.350 0.013 0.000 0.193 70 E C 2.162 178.832 176.600 0.117 0.000 0.989 70 E CA 1.525 58.044 56.400 0.199 0.000 0.800 70 E CB -0.383 29.398 29.700 0.135 0.000 0.746 70 E HN 0.497 nan 8.360 nan 0.000 0.452 71 Q N -1.404 118.435 119.800 0.064 0.000 2.083 71 Q HA -0.147 4.201 4.340 0.013 0.000 0.198 71 Q C 1.285 177.176 176.000 -0.181 0.000 0.969 71 Q CA 1.365 57.112 55.803 -0.094 0.000 0.838 71 Q CB -0.067 28.547 28.738 -0.206 0.000 0.900 71 Q HN 0.434 nan 8.270 nan 0.000 0.436 72 Y N 0.457 120.734 120.300 -0.037 0.000 2.482 72 Y HA 0.122 4.679 4.550 0.012 0.000 0.270 72 Y C 0.072 175.955 175.900 -0.029 0.000 1.152 72 Y CA -0.081 57.983 58.100 -0.060 0.000 1.292 72 Y CB 0.618 39.000 38.460 -0.130 0.000 1.070 72 Y HN 0.049 nan 8.280 nan 0.000 0.528 73 Q N -0.093 119.798 119.800 0.152 0.000 2.429 73 Q HA -0.189 4.159 4.340 0.013 0.000 0.365 73 Q C -2.612 173.522 176.000 0.223 0.000 1.384 73 Q CA 0.274 56.239 55.803 0.270 0.000 1.089 73 Q CB -1.605 27.278 28.738 0.241 0.000 1.264 73 Q HN 0.302 nan 8.270 nan 0.000 0.342 74 P HA 0.028 nan 4.420 nan 0.000 0.269 74 P C 0.507 178.013 177.300 0.342 0.000 1.209 74 P CA -0.112 63.020 63.100 0.052 0.000 0.776 74 P CB 0.617 32.172 31.700 -0.242 0.000 0.876 75 D N 0.335 120.889 120.400 0.257 0.000 2.346 75 D HA 0.218 4.866 4.640 0.013 0.000 0.206 75 D C 0.437 176.881 176.300 0.239 0.000 1.001 75 D CA 0.693 54.888 54.000 0.325 0.000 0.871 75 D CB 0.641 41.546 40.800 0.174 0.000 0.943 75 D HN 0.411 nan 8.370 nan 0.000 0.518 76 A N 0.055 122.908 122.820 0.054 0.000 2.601 76 A HA 0.532 4.860 4.320 0.013 0.000 0.291 76 A C -1.478 175.980 177.584 -0.211 0.000 1.075 76 A CA -0.527 51.343 52.037 -0.277 0.000 0.671 76 A CB 1.534 20.401 19.000 -0.222 0.000 1.277 76 A HN -0.108 nan 8.150 nan 0.000 0.417 77 V N 1.091 120.815 119.914 -0.317 0.000 2.656 77 V HA 0.651 4.779 4.120 0.013 0.000 0.307 77 V C -0.401 175.465 176.094 -0.379 0.000 1.051 77 V CA -0.197 61.921 62.300 -0.302 0.000 0.893 77 V CB 1.727 33.374 31.823 -0.293 0.000 0.999 77 V HN 0.858 nan 8.190 nan 0.000 0.426 78 M N 4.127 123.530 119.600 -0.327 0.000 2.093 78 M HA 0.397 4.885 4.480 0.013 0.000 0.297 78 M C -1.157 174.974 176.300 -0.282 0.000 0.938 78 M CA -0.582 54.503 55.300 -0.359 0.000 0.920 78 M CB 1.319 33.728 32.600 -0.317 0.000 1.517 78 M HN 0.769 nan 8.290 nan 0.000 0.427 79 H N 4.046 122.859 119.070 -0.428 0.000 2.741 79 H HA 0.408 4.971 4.556 0.013 0.000 0.282 79 H C -0.565 174.636 175.328 -0.212 0.000 1.122 79 H CA -0.226 55.666 56.048 -0.260 0.000 1.293 79 H CB 0.585 30.246 29.762 -0.168 0.000 1.415 79 H HN 0.670 nan 8.280 nan 0.000 0.472 80 L N 3.679 124.725 121.223 -0.294 0.000 2.781 80 L HA 0.427 4.775 4.340 0.013 0.000 0.245 80 L C 1.150 177.856 176.870 -0.272 0.000 1.118 80 L CA 0.425 55.066 54.840 -0.331 0.000 0.918 80 L CB -0.047 41.865 42.059 -0.244 0.000 1.246 80 L HN 0.620 nan 8.230 nan 0.000 0.526 81 A N 0.826 123.539 122.820 -0.179 0.000 2.524 81 A HA 0.601 4.929 4.320 0.013 0.000 0.250 81 A C 0.338 177.874 177.584 -0.080 0.000 1.078 81 A CA 0.788 52.794 52.037 -0.052 0.000 0.761 81 A CB -0.284 18.773 19.000 0.095 0.000 1.012 81 A HN 0.310 nan 8.150 nan 0.000 0.500 82 A N 2.155 124.971 122.820 -0.007 0.000 2.597 82 A HA 0.636 4.964 4.320 0.013 0.000 0.292 82 A C -0.981 176.680 177.584 0.127 0.000 1.057 82 A CA -0.555 51.522 52.037 0.066 0.000 0.674 82 A CB 0.973 20.005 19.000 0.053 0.000 1.278 82 A HN 0.870 nan 8.150 nan 0.000 0.416 83 E N 0.337 120.668 120.200 0.219 0.000 2.133 83 E HA 0.546 4.904 4.350 0.013 0.000 0.274 83 E C 0.624 177.420 176.600 0.328 0.000 0.930 83 E CA 0.231 56.788 56.400 0.261 0.000 0.770 83 E CB 1.209 31.091 29.700 0.305 0.000 1.104 83 E HN 0.725 nan 8.360 nan 0.000 0.403 84 S N 2.959 118.769 115.700 0.183 0.000 2.540 84 S HA 0.065 4.543 4.470 0.013 0.000 0.218 84 S C 0.359 174.896 174.600 -0.105 0.000 0.977 84 S CA -0.170 57.943 58.200 -0.147 0.000 0.918 84 S CB -0.328 62.690 63.200 -0.304 0.000 0.806 84 S HN 0.593 nan 8.310 nan 0.000 0.496 85 H N 1.382 120.470 119.070 0.030 0.000 2.604 85 H HA 0.558 5.121 4.556 0.012 0.000 0.306 85 H C -0.910 174.380 175.328 -0.062 0.000 1.075 85 H CA -0.465 55.564 56.048 -0.032 0.000 1.357 85 H CB 1.030 30.785 29.762 -0.011 0.000 1.426 85 H HN 0.023 nan 8.280 nan 0.000 0.470 86 V N 7.912 127.392 119.914 -0.724 0.000 2.353 86 V HA 0.132 4.260 4.120 0.013 0.000 0.264 86 V C 0.076 175.765 176.094 -0.676 0.000 1.049 86 V CA -0.312 61.530 62.300 -0.763 0.000 0.896 86 V CB 0.167 31.540 31.823 -0.750 0.000 1.025 86 V HN 0.915 nan 8.190 nan 0.000 0.475 87 D N 5.669 125.903 120.400 -0.276 0.000 2.494 87 D HA 0.447 5.095 4.640 0.013 0.000 0.259 87 D C -0.278 176.088 176.300 0.110 0.000 1.109 87 D CA -1.161 52.821 54.000 -0.030 0.000 1.040 87 D CB 1.839 42.751 40.800 0.187 0.000 1.175 87 D HN 0.349 nan 8.370 nan 0.000 0.584 88 R N 0.242 120.806 120.500 0.107 0.000 2.639 88 R HA 0.227 4.575 4.340 0.013 0.000 0.273 88 R C -0.293 176.062 176.300 0.092 0.000 1.732 88 R CA -0.520 55.644 56.100 0.105 0.000 1.586 88 R CB 1.114 31.455 30.300 0.069 0.000 1.263 88 R HN 0.528 nan 8.270 nan 0.000 0.615 89 S N 1.448 117.207 115.700 0.099 0.000 2.558 89 S HA 0.035 4.513 4.470 0.013 0.000 0.291 89 S C 1.534 176.168 174.600 0.057 0.000 1.306 89 S CA -0.233 58.012 58.200 0.076 0.000 1.056 89 S CB 0.466 63.708 63.200 0.070 0.000 0.836 89 S HN 0.444 nan 8.310 nan 0.000 0.504 90 I N 3.679 124.278 120.570 0.049 0.000 2.130 90 I HA -0.121 4.057 4.170 0.013 0.000 0.232 90 I C 2.639 178.775 176.117 0.032 0.000 1.064 90 I CA 1.189 62.512 61.300 0.039 0.000 1.338 90 I CB -1.340 36.681 38.000 0.035 0.000 1.084 90 I HN 0.666 nan 8.210 nan 0.000 0.404 91 T N 0.361 114.934 114.554 0.031 0.000 2.486 91 T HA -0.142 4.216 4.350 0.013 0.000 0.257 91 T C 1.192 175.906 174.700 0.022 0.000 1.175 91 T CA 1.797 63.913 62.100 0.025 0.000 1.207 91 T CB -0.760 68.124 68.868 0.026 0.000 0.864 91 T HN 0.627 nan 8.240 nan 0.000 0.405 92 G N 0.946 109.760 108.800 0.024 0.000 2.665 92 G HA2 0.443 4.411 3.960 0.013 0.000 0.204 92 G HA3 0.443 4.411 3.960 0.013 0.000 0.204 92 G C -2.336 172.573 174.900 0.014 0.000 1.883 92 G CA -0.522 44.587 45.100 0.016 0.000 0.734 92 G HN 0.281 nan 8.290 nan 0.000 0.811 93 P HA 0.414 nan 4.420 nan 0.000 0.266 93 P C -0.555 176.755 177.300 0.016 0.000 1.195 93 P CA 0.193 63.288 63.100 -0.008 0.000 0.768 93 P CB 1.122 32.818 31.700 -0.007 0.000 0.838 94 A N 2.743 125.549 122.820 -0.024 0.000 2.290 94 A HA 0.537 4.865 4.320 0.013 0.000 0.310 94 A C 1.471 179.083 177.584 0.047 0.000 1.202 94 A CA 0.087 52.168 52.037 0.074 0.000 0.837 94 A CB 0.597 19.705 19.000 0.180 0.000 1.139 94 A HN 0.555 nan 8.150 nan 0.000 0.509 95 A N 2.504 125.428 122.820 0.174 0.000 1.958 95 A HA -0.139 4.189 4.320 0.013 0.000 0.221 95 A C 1.715 179.409 177.584 0.183 0.000 1.178 95 A CA 2.327 54.468 52.037 0.174 0.000 0.642 95 A CB -1.013 18.130 19.000 0.238 0.000 0.816 95 A HN 1.682 nan 8.150 nan 0.000 0.453 96 F N -0.218 119.797 119.950 0.108 0.000 2.216 96 F HA -0.097 4.440 4.527 0.017 0.000 0.300 96 F C 1.705 177.556 175.800 0.085 0.000 1.085 96 F CA 0.743 58.813 58.000 0.118 0.000 1.326 96 F CB -0.642 38.440 39.000 0.137 0.000 1.027 96 F HN 0.125 nan 8.300 nan 0.000 0.497 97 I N 0.824 120.897 120.570 -0.830 0.000 2.202 97 I HA -0.147 4.031 4.170 0.013 0.000 0.242 97 I C 2.505 178.496 176.117 -0.209 0.000 1.091 97 I CA 1.191 62.143 61.300 -0.579 0.000 1.368 97 I CB -1.168 36.488 38.000 -0.574 0.000 1.058 97 I HN 0.203 nan 8.210 nan 0.000 0.410 98 E N 0.787 120.906 120.200 -0.134 0.000 2.038 98 E HA -0.170 4.188 4.350 0.013 0.000 0.195 98 E C 2.212 178.822 176.600 0.017 0.000 1.000 98 E CA 1.876 58.255 56.400 -0.036 0.000 0.803 98 E CB -0.257 29.442 29.700 -0.002 0.000 0.750 98 E HN 0.418 nan 8.360 nan 0.000 0.448 99 T N 1.770 116.355 114.554 0.053 0.000 2.770 99 T HA -0.055 4.303 4.350 0.013 0.000 0.263 99 T C 1.583 176.352 174.700 0.116 0.000 1.039 99 T CA 1.107 63.265 62.100 0.096 0.000 1.142 99 T CB -0.150 68.794 68.868 0.127 0.000 0.868 99 T HN 0.062 nan 8.240 nan 0.000 0.435 100 N N 0.905 119.670 118.700 0.109 0.000 2.216 100 N HA 0.115 4.863 4.740 0.013 0.000 0.183 100 N C 1.773 177.335 175.510 0.087 0.000 1.017 100 N CA 0.872 53.989 53.050 0.113 0.000 0.861 100 N CB -0.129 38.424 38.487 0.110 0.000 0.986 100 N HN 0.409 nan 8.380 nan 0.000 0.428 101 I N -0.524 120.065 120.570 0.031 0.000 2.834 101 I HA -0.031 4.147 4.170 0.013 0.000 0.239 101 I C 1.926 178.060 176.117 0.030 0.000 1.073 101 I CA 0.280 61.587 61.300 0.012 0.000 1.459 101 I CB -0.413 37.565 38.000 -0.037 0.000 1.288 101 I HN -0.193 nan 8.210 nan 0.000 0.455 102 V N 1.683 121.606 119.914 0.016 0.000 2.332 102 V HA -0.225 3.903 4.120 0.013 0.000 0.248 102 V C 2.603 178.756 176.094 0.098 0.000 1.055 102 V CA 2.308 64.643 62.300 0.059 0.000 1.038 102 V CB -1.620 30.218 31.823 0.025 0.000 0.651 102 V HN 0.626 nan 8.190 nan 0.000 0.450 103 G N -0.517 108.326 108.800 0.071 0.000 2.418 103 G HA2 -0.241 3.727 3.960 0.013 0.000 0.217 103 G HA3 -0.241 3.727 3.960 0.013 0.000 0.217 103 G C 1.689 176.606 174.900 0.029 0.000 1.158 103 G CA 1.536 46.675 45.100 0.065 0.000 0.771 103 G HN 0.472 nan 8.290 nan 0.000 0.545 104 T N -0.268 114.328 114.554 0.070 0.000 2.821 104 T HA -0.126 4.232 4.350 0.013 0.000 0.267 104 T C 1.938 176.519 174.700 -0.199 0.000 1.046 104 T CA 1.234 63.330 62.100 -0.007 0.000 1.139 104 T CB -0.274 68.641 68.868 0.078 0.000 0.871 104 T HN 0.397 nan 8.240 nan 0.000 0.454 105 Y N 2.261 122.404 120.300 -0.262 0.000 2.145 105 Y HA -0.003 4.553 4.550 0.010 0.000 0.286 105 Y C 2.476 178.192 175.900 -0.307 0.000 1.145 105 Y CA 0.900 58.772 58.100 -0.380 0.000 1.148 105 Y CB -0.825 37.507 38.460 -0.214 0.000 0.981 105 Y HN 0.159 nan 8.280 nan 0.000 0.507 106 A N 0.405 123.062 122.820 -0.271 0.000 1.883 106 A HA -0.203 4.125 4.320 0.013 0.000 0.217 106 A C 2.213 179.588 177.584 -0.348 0.000 1.186 106 A CA 1.882 53.733 52.037 -0.312 0.000 0.624 106 A CB -1.333 17.613 19.000 -0.090 0.000 0.822 106 A HN 0.546 nan 8.150 nan 0.000 0.444 107 L N -0.273 120.787 121.223 -0.273 0.000 2.046 107 L HA -0.097 4.251 4.340 0.013 0.000 0.208 107 L C 2.303 178.986 176.870 -0.312 0.000 1.077 107 L CA 1.592 56.299 54.840 -0.221 0.000 0.747 107 L CB -0.520 41.435 42.059 -0.173 0.000 0.896 107 L HN 0.413 nan 8.230 nan 0.000 0.432 108 L N -0.864 120.028 121.223 -0.552 0.000 2.083 108 L HA -0.182 4.166 4.340 0.013 0.000 0.209 108 L C 2.607 179.160 176.870 -0.527 0.000 1.083 108 L CA 1.086 55.435 54.840 -0.819 0.000 0.752 108 L CB -0.625 40.590 42.059 -1.408 0.000 0.899 108 L HN 0.290 nan 8.230 nan 0.000 0.433 109 E N -0.304 119.596 120.200 -0.501 0.000 2.106 109 E HA -0.140 4.218 4.350 0.013 0.000 0.192 109 E C 2.370 178.823 176.600 -0.244 0.000 0.984 109 E CA 0.994 57.234 56.400 -0.266 0.000 0.806 109 E CB -0.165 29.305 29.700 -0.383 0.000 0.750 109 E HN 0.289 nan 8.360 nan 0.000 0.458 110 V N 1.520 121.232 119.914 -0.336 0.000 2.307 110 V HA -0.229 3.899 4.120 0.013 0.000 0.245 110 V C 2.428 178.243 176.094 -0.465 0.000 1.045 110 V CA 1.801 63.848 62.300 -0.421 0.000 1.024 110 V CB -0.771 30.692 31.823 -0.599 0.000 0.651 110 V HN 0.239 nan 8.190 nan 0.000 0.449 111 A N -0.187 122.395 122.820 -0.397 0.000 2.019 111 A HA -0.238 4.090 4.320 0.013 0.000 0.219 111 A C 2.395 180.049 177.584 0.117 0.000 1.164 111 A CA 1.928 53.929 52.037 -0.060 0.000 0.644 111 A CB -0.544 18.642 19.000 0.310 0.000 0.805 111 A HN 0.509 nan 8.150 nan 0.000 0.449 112 R N -0.036 120.492 120.500 0.048 0.000 2.066 112 R HA -0.112 4.236 4.340 0.013 0.000 0.232 112 R C 2.004 178.391 176.300 0.145 0.000 1.131 112 R CA 1.753 57.955 56.100 0.169 0.000 0.955 112 R CB -0.252 30.101 30.300 0.089 0.000 0.851 112 R HN 0.485 nan 8.270 nan 0.000 0.432 113 K N -0.600 119.806 120.400 0.009 0.000 2.057 113 K HA -0.215 4.113 4.320 0.013 0.000 0.207 113 K C 2.017 178.614 176.600 -0.004 0.000 1.049 113 K CA 1.753 58.023 56.287 -0.028 0.000 0.931 113 K CB -0.385 32.078 32.500 -0.062 0.000 0.714 113 K HN 0.221 nan 8.250 nan 0.000 0.440 114 Y N 0.141 120.387 120.300 -0.089 0.000 2.114 114 Y HA -0.288 4.270 4.550 0.013 0.000 0.284 114 Y C 2.204 178.055 175.900 -0.081 0.000 1.143 114 Y CA 1.667 59.731 58.100 -0.060 0.000 1.135 114 Y CB -0.515 37.951 38.460 0.010 0.000 0.980 114 Y HN 0.233 nan 8.280 nan 0.000 0.499 115 W N 1.488 122.614 121.300 -0.289 0.000 2.335 115 W HA -0.218 4.449 4.660 0.012 0.000 0.311 115 W C 2.569 178.923 176.519 -0.275 0.000 1.213 115 W CA 2.983 60.075 57.345 -0.421 0.000 1.274 115 W CB -0.862 28.460 29.460 -0.230 0.000 1.148 115 W HN 0.229 nan 8.180 nan 0.000 0.498 116 S N 0.125 115.588 115.700 -0.397 0.000 2.474 116 S HA 0.041 4.519 4.470 0.013 0.000 0.235 116 S C 1.639 175.957 174.600 -0.471 0.000 0.997 116 S CA 0.802 58.613 58.200 -0.648 0.000 0.949 116 S CB -0.729 62.268 63.200 -0.339 0.000 0.766 116 S HN 0.338 nan 8.310 nan 0.000 0.517 117 A N 0.637 123.230 122.820 -0.379 0.000 2.379 117 A HA 0.570 4.898 4.320 0.013 0.000 0.236 117 A C 0.561 177.941 177.584 -0.340 0.000 1.272 117 A CA -0.421 51.435 52.037 -0.301 0.000 0.886 117 A CB -0.246 18.625 19.000 -0.215 0.000 0.962 117 A HN 0.487 nan 8.150 nan 0.000 0.504 118 L N -0.899 120.062 121.223 -0.437 0.000 2.431 118 L HA 0.556 4.904 4.340 0.013 0.000 0.260 118 L C 0.978 177.691 176.870 -0.263 0.000 1.098 118 L CA -0.755 53.863 54.840 -0.370 0.000 0.800 118 L CB 1.061 42.873 42.059 -0.412 0.000 1.210 118 L HN 0.285 nan 8.230 nan 0.000 0.465 119 G N -0.671 108.027 108.800 -0.170 0.000 2.372 119 G HA2 0.161 4.129 3.960 0.013 0.000 0.283 119 G HA3 0.161 4.129 3.960 0.013 0.000 0.283 119 G C 0.531 175.377 174.900 -0.089 0.000 1.177 119 G CA -0.271 44.759 45.100 -0.118 0.000 0.842 119 G HN 0.881 nan 8.290 nan 0.000 0.503 120 E N 1.012 121.163 120.200 -0.081 0.000 2.335 120 E HA -0.342 4.016 4.350 0.013 0.000 0.236 120 E C 1.402 178.003 176.600 0.002 0.000 1.103 120 E CA 2.400 58.773 56.400 -0.044 0.000 1.010 120 E CB 0.077 29.759 29.700 -0.029 0.000 0.859 120 E HN 0.608 nan 8.360 nan 0.000 0.473 121 D N -0.423 119.983 120.400 0.010 0.000 2.081 121 D HA -0.146 4.502 4.640 0.013 0.000 0.194 121 D C 1.907 178.251 176.300 0.073 0.000 0.986 121 D CA 1.250 55.274 54.000 0.041 0.000 0.837 121 D CB -0.337 40.483 40.800 0.034 0.000 0.985 121 D HN 0.151 nan 8.370 nan 0.000 0.448 122 K N 0.967 121.405 120.400 0.064 0.000 2.211 122 K HA -0.165 4.163 4.320 0.013 0.000 0.204 122 K C 1.944 178.651 176.600 0.177 0.000 1.047 122 K CA 1.051 57.407 56.287 0.114 0.000 0.935 122 K CB 0.088 32.634 32.500 0.077 0.000 0.728 122 K HN -0.070 nan 8.250 nan 0.000 0.452 123 K N 0.115 120.573 120.400 0.097 0.000 2.155 123 K HA -0.053 4.275 4.320 0.013 0.000 0.203 123 K C 1.316 178.143 176.600 0.377 0.000 1.052 123 K CA 1.056 57.425 56.287 0.136 0.000 0.948 123 K CB 0.143 32.542 32.500 -0.168 0.000 0.728 123 K HN 0.156 nan 8.250 nan 0.000 0.448 124 N N 0.857 119.706 118.700 0.248 0.000 2.463 124 N HA -0.029 4.719 4.740 0.013 0.000 0.181 124 N C 0.604 176.257 175.510 0.239 0.000 1.078 124 N CA 0.533 53.733 53.050 0.252 0.000 0.902 124 N CB 0.173 38.752 38.487 0.154 0.000 0.970 124 N HN 0.276 nan 8.380 nan 0.000 0.451 125 N N 0.039 118.886 118.700 0.244 0.000 2.282 125 N HA -0.005 4.743 4.740 0.013 0.000 0.185 125 N C 0.207 175.857 175.510 0.233 0.000 1.099 125 N CA -0.209 52.958 53.050 0.195 0.000 0.878 125 N CB 0.179 38.758 38.487 0.152 0.000 0.993 125 N HN 0.098 nan 8.380 nan 0.000 0.481 126 F N 2.812 122.894 119.950 0.220 0.000 2.553 126 F HA 0.120 4.655 4.527 0.013 0.000 0.356 126 F C 0.362 176.266 175.800 0.174 0.000 1.142 126 F CA 0.163 58.313 58.000 0.250 0.000 1.322 126 F CB 0.531 39.785 39.000 0.423 0.000 1.126 126 F HN -0.214 nan 8.300 nan 0.000 0.599 127 R N 5.652 125.636 120.500 -0.861 0.000 2.584 127 R HA 0.254 4.602 4.340 0.013 0.000 0.276 127 R C -2.015 173.927 176.300 -0.596 0.000 1.046 127 R CA -0.777 55.030 56.100 -0.489 0.000 0.906 127 R CB 1.450 31.610 30.300 -0.234 0.000 1.215 127 R HN 0.689 nan 8.270 nan 0.000 0.449 128 F N 3.330 123.093 119.950 -0.311 0.000 2.325 128 F HA 0.305 4.839 4.527 0.012 0.000 0.369 128 F C -0.099 175.730 175.800 0.048 0.000 1.095 128 F CA -0.595 57.346 58.000 -0.097 0.000 1.082 128 F CB 0.492 39.519 39.000 0.045 0.000 1.289 128 F HN 0.477 nan 8.300 nan 0.000 0.462 129 H N 4.676 123.604 119.070 -0.235 0.000 2.594 129 H HA 0.225 4.789 4.556 0.014 0.000 0.304 129 H C -1.094 174.184 175.328 -0.083 0.000 1.068 129 H CA -0.782 55.212 56.048 -0.090 0.000 1.308 129 H CB 0.492 30.174 29.762 -0.132 0.000 1.409 129 H HN 0.735 nan 8.280 nan 0.000 0.460 130 H N 5.105 124.342 119.070 0.279 0.000 2.519 130 H HA 0.237 4.801 4.556 0.013 0.000 0.316 130 H C -0.996 174.387 175.328 0.092 0.000 1.065 130 H CA -0.641 55.508 56.048 0.169 0.000 1.264 130 H CB 0.368 30.312 29.762 0.303 0.000 1.413 130 H HN 0.528 nan 8.280 nan 0.000 0.465 131 I N 4.238 124.518 120.570 -0.484 0.000 2.325 131 I HA 0.258 4.436 4.170 0.013 0.000 0.291 131 I C 0.288 176.093 176.117 -0.520 0.000 1.019 131 I CA 0.432 61.487 61.300 -0.408 0.000 1.302 131 I CB 1.014 38.786 38.000 -0.380 0.000 1.401 131 I HN 0.532 nan 8.210 nan 0.000 0.485 132 S N 3.211 118.729 115.700 -0.302 0.000 2.811 132 S HA 0.680 5.158 4.470 0.013 0.000 0.311 132 S C -0.492 173.994 174.600 -0.190 0.000 1.152 132 S CA -0.449 57.584 58.200 -0.278 0.000 0.864 132 S CB 1.723 64.780 63.200 -0.240 0.000 1.226 132 S HN 0.618 nan 8.310 nan 0.000 0.541 133 T N 0.273 114.687 114.554 -0.233 0.000 2.945 133 T HA 0.343 4.701 4.350 0.013 0.000 0.286 133 T C 0.374 174.860 174.700 -0.357 0.000 1.025 133 T CA -0.404 61.562 62.100 -0.225 0.000 1.039 133 T CB 0.785 69.560 68.868 -0.155 0.000 1.068 133 T HN 0.705 nan 8.240 nan 0.000 0.497 134 D N 1.705 121.920 120.400 -0.308 0.000 2.348 134 D HA -0.059 4.589 4.640 0.013 0.000 0.216 134 D C 1.246 177.135 176.300 -0.686 0.000 0.970 134 D CA 0.745 54.522 54.000 -0.372 0.000 0.889 134 D CB -0.121 40.617 40.800 -0.105 0.000 0.912 134 D HN 0.746 nan 8.370 nan 0.000 0.524 135 E N 0.316 120.144 120.200 -0.621 0.000 2.265 135 E HA -0.128 4.230 4.350 0.013 0.000 0.196 135 E C 2.284 178.542 176.600 -0.570 0.000 0.996 135 E CA 1.147 57.183 56.400 -0.607 0.000 0.832 135 E CB -0.038 29.497 29.700 -0.274 0.000 0.756 135 E HN 0.406 nan 8.360 nan 0.000 0.491 136 V N -1.138 118.316 119.914 -0.766 0.000 2.568 136 V HA -0.254 3.874 4.120 0.013 0.000 0.253 136 V C 1.620 177.147 176.094 -0.944 0.000 1.072 136 V CA 1.441 63.172 62.300 -0.949 0.000 1.084 136 V CB -0.934 30.002 31.823 -1.479 0.000 0.676 136 V HN 0.180 nan 8.190 nan 0.000 0.469 137 Y N 2.453 122.265 120.300 -0.815 0.000 2.583 137 Y HA 0.476 5.035 4.550 0.014 0.000 0.293 137 Y C 1.926 177.631 175.900 -0.325 0.000 1.157 137 Y CA 0.383 58.062 58.100 -0.702 0.000 1.315 137 Y CB -0.683 36.959 38.460 -1.363 0.000 1.021 137 Y HN 0.625 nan 8.280 nan 0.000 0.536 138 G N -0.094 108.648 108.800 -0.098 0.000 2.496 138 G HA2 -0.258 3.710 3.960 0.013 0.000 0.243 138 G HA3 -0.258 3.710 3.960 0.013 0.000 0.243 138 G C -1.057 174.073 174.900 0.384 0.000 1.176 138 G CA -0.072 45.107 45.100 0.131 0.000 0.940 138 G HN 0.246 nan 8.290 nan 0.000 0.573 139 D N -0.358 120.273 120.400 0.384 0.000 2.423 139 D HA 0.762 5.410 4.640 0.013 0.000 0.235 139 D C -0.002 176.480 176.300 0.304 0.000 1.011 139 D CA -0.492 53.752 54.000 0.407 0.000 0.963 139 D CB 1.522 42.458 40.800 0.228 0.000 1.349 139 D HN 0.512 nan 8.370 nan 0.000 0.508 140 L N 1.506 122.817 121.223 0.147 0.000 2.322 140 L HA 0.506 4.854 4.340 0.013 0.000 0.269 140 L C -2.034 174.843 176.870 0.010 0.000 1.012 140 L CA -2.015 52.824 54.840 -0.002 0.000 0.815 140 L CB 1.883 43.795 42.059 -0.243 0.000 1.295 140 L HN 0.241 nan 8.230 nan 0.000 0.438 141 P HA -0.039 nan 4.420 nan 0.000 0.264 141 P C -0.933 176.379 177.300 0.020 0.000 1.183 141 P CA 0.292 63.406 63.100 0.022 0.000 0.763 141 P CB 0.222 31.928 31.700 0.009 0.000 0.807 142 H N 5.246 124.292 119.070 -0.040 0.000 2.505 142 H HA 0.156 4.720 4.556 0.013 0.000 0.351 142 H C -1.594 173.711 175.328 -0.039 0.000 1.151 142 H CA -1.956 54.062 56.048 -0.049 0.000 1.339 142 H CB 1.122 30.859 29.762 -0.043 0.000 1.483 142 H HN 0.198 nan 8.280 nan 0.000 0.558 143 P HA -0.161 nan 4.420 nan 0.000 0.217 143 P C 0.505 177.819 177.300 0.023 0.000 1.148 143 P CA 1.648 64.620 63.100 -0.213 0.000 0.828 143 P CB 0.062 31.568 31.700 -0.324 0.000 0.783 144 D N -1.539 119.035 120.400 0.291 0.000 2.370 144 D HA -0.033 4.615 4.640 0.013 0.000 0.230 144 D C 0.934 177.311 176.300 0.128 0.000 1.143 144 D CA 0.263 54.387 54.000 0.206 0.000 0.834 144 D CB -0.491 40.439 40.800 0.216 0.000 0.944 144 D HN 0.217 nan 8.370 nan 0.000 0.504 145 E N -0.737 119.531 120.200 0.114 0.000 2.414 145 E HA 0.146 4.504 4.350 0.013 0.000 0.208 145 E C -0.049 176.575 176.600 0.040 0.000 0.820 145 E CA -0.022 56.417 56.400 0.065 0.000 1.143 145 E CB 1.349 31.092 29.700 0.071 0.000 1.150 145 E HN 0.039 nan 8.360 nan 0.000 0.540 146 V N 2.582 122.516 119.914 0.033 0.000 2.407 146 V HA 0.199 4.327 4.120 0.013 0.000 0.278 146 V C -0.011 176.089 176.094 0.009 0.000 1.037 146 V CA -0.514 61.793 62.300 0.012 0.000 0.900 146 V CB 1.379 33.200 31.823 -0.004 0.000 0.983 146 V HN 0.048 nan 8.190 nan 0.000 0.459 147 E N 3.705 123.909 120.200 0.007 0.000 2.319 147 E HA 0.279 4.637 4.350 0.013 0.000 0.268 147 E C 0.050 176.649 176.600 -0.002 0.000 1.050 147 E CA -0.369 56.034 56.400 0.005 0.000 0.878 147 E CB 0.428 30.131 29.700 0.006 0.000 1.066 147 E HN 0.635 nan 8.360 nan 0.000 0.406 148 N N 1.592 120.290 118.700 -0.003 0.000 1.456 148 N HA -0.254 4.494 4.740 0.013 0.000 0.403 148 N C -0.480 175.024 175.510 -0.010 0.000 1.161 148 N CA 1.275 54.320 53.050 -0.007 0.000 0.753 148 N CB -0.281 38.203 38.487 -0.005 0.000 0.949 148 N HN 0.720 nan 8.380 nan 0.000 0.554 149 S N -1.922 113.769 115.700 -0.015 0.000 3.348 149 S HA -0.200 4.278 4.470 0.013 0.000 0.366 149 S C -0.067 174.523 174.600 -0.016 0.000 0.953 149 S CA 0.625 58.815 58.200 -0.016 0.000 1.255 149 S CB -1.739 61.453 63.200 -0.013 0.000 0.906 149 S HN 0.419 nan 8.310 nan 0.000 0.495 150 V N 1.424 121.327 119.914 -0.019 0.000 2.370 150 V HA 0.387 4.515 4.120 0.013 0.000 0.283 150 V C 0.945 177.024 176.094 -0.026 0.000 1.023 150 V CA -0.583 61.706 62.300 -0.018 0.000 0.857 150 V CB 1.486 33.300 31.823 -0.014 0.000 0.985 150 V HN 0.591 nan 8.190 nan 0.000 0.443 151 T N 7.189 121.728 114.554 -0.025 0.000 2.758 151 T HA 0.195 4.553 4.350 0.013 0.000 0.281 151 T C 0.242 174.918 174.700 -0.040 0.000 0.963 151 T CA 0.320 62.401 62.100 -0.033 0.000 1.201 151 T CB -0.384 68.468 68.868 -0.028 0.000 0.906 151 T HN 0.332 nan 8.240 nan 0.000 0.528 152 L N 6.274 127.464 121.223 -0.055 0.000 2.439 152 L HA 0.272 4.620 4.340 0.013 0.000 0.269 152 L C -1.569 175.255 176.870 -0.076 0.000 1.179 152 L CA -1.912 52.887 54.840 -0.068 0.000 0.828 152 L CB -0.018 41.986 42.059 -0.093 0.000 1.106 152 L HN 0.411 nan 8.230 nan 0.000 0.467 153 P HA 0.317 nan 4.420 nan 0.000 0.272 153 P C -0.933 176.280 177.300 -0.145 0.000 1.223 153 P CA -0.224 62.825 63.100 -0.085 0.000 0.784 153 P CB 0.698 32.362 31.700 -0.060 0.000 0.923 154 L N 0.794 121.936 121.223 -0.134 0.000 2.309 154 L HA 0.491 4.839 4.340 0.013 0.000 0.261 154 L C -0.173 176.620 176.870 -0.127 0.000 1.021 154 L CA -0.989 53.739 54.840 -0.185 0.000 0.823 154 L CB 1.349 43.338 42.059 -0.117 0.000 1.366 154 L HN 0.289 nan 8.230 nan 0.000 0.423 155 F N 0.850 120.696 119.950 -0.174 0.000 2.472 155 F HA 0.270 4.805 4.527 0.014 0.000 0.364 155 F C 0.831 176.416 175.800 -0.359 0.000 1.090 155 F CA -0.399 57.374 58.000 -0.377 0.000 1.188 155 F CB 1.487 40.240 39.000 -0.412 0.000 1.105 155 F HN 0.473 nan 8.300 nan 0.000 0.536 156 T N -0.865 113.568 114.554 -0.202 0.000 2.910 156 T HA 0.283 4.641 4.350 0.013 0.000 0.287 156 T C 0.568 175.179 174.700 -0.148 0.000 1.050 156 T CA -0.856 61.173 62.100 -0.118 0.000 1.011 156 T CB 1.674 70.514 68.868 -0.046 0.000 1.195 156 T HN 0.440 nan 8.240 nan 0.000 0.540 157 E N 0.484 120.684 120.200 -0.001 0.000 2.401 157 E HA 0.009 4.367 4.350 0.013 0.000 0.199 157 E C 1.656 178.320 176.600 0.107 0.000 1.023 157 E CA 1.458 57.911 56.400 0.088 0.000 0.859 157 E CB -0.277 29.452 29.700 0.049 0.000 0.780 157 E HN 0.849 nan 8.360 nan 0.000 0.523 158 T N -3.446 111.137 114.554 0.049 0.000 3.129 158 T HA 0.154 4.512 4.350 0.013 0.000 0.267 158 T C 0.598 175.348 174.700 0.083 0.000 1.018 158 T CA -0.499 61.642 62.100 0.068 0.000 0.903 158 T CB 0.108 68.996 68.868 0.034 0.000 1.067 158 T HN -0.206 nan 8.240 nan 0.000 0.549 159 T N 3.399 117.981 114.554 0.047 0.000 2.901 159 T HA 0.558 4.916 4.350 0.013 0.000 0.301 159 T C 0.675 175.538 174.700 0.273 0.000 1.012 159 T CA -0.258 61.877 62.100 0.058 0.000 1.135 159 T CB 0.697 69.444 68.868 -0.201 0.000 0.936 159 T HN 0.604 nan 8.240 nan 0.000 0.539 160 A N 3.094 126.051 122.820 0.228 0.000 2.462 160 A HA 0.350 4.678 4.320 0.013 0.000 0.243 160 A C -0.303 177.507 177.584 0.376 0.000 1.076 160 A CA -0.288 51.906 52.037 0.262 0.000 0.773 160 A CB -0.214 18.885 19.000 0.164 0.000 1.010 160 A HN 0.713 nan 8.150 nan 0.000 0.493 161 Y N 0.241 120.599 120.300 0.096 0.000 2.425 161 Y HA 0.340 4.897 4.550 0.012 0.000 0.331 161 Y C 0.882 176.802 175.900 0.033 0.000 1.157 161 Y CA 0.367 58.478 58.100 0.019 0.000 1.372 161 Y CB 0.910 39.373 38.460 0.003 0.000 1.253 161 Y HN 0.817 nan 8.280 nan 0.000 0.536 162 A N 5.409 128.274 122.820 0.075 0.000 3.200 162 A HA 0.391 4.719 4.320 0.013 0.000 0.274 162 A C -2.908 174.682 177.584 0.010 0.000 1.220 162 A CA -1.206 50.873 52.037 0.071 0.000 0.904 162 A CB -0.002 19.059 19.000 0.102 0.000 1.415 162 A HN 0.395 nan 8.150 nan 0.000 0.630 163 P HA 0.107 nan 4.420 nan 0.000 0.263 163 P C 0.934 178.244 177.300 0.016 0.000 1.195 163 P CA 0.736 63.807 63.100 -0.047 0.000 0.762 163 P CB 1.078 32.745 31.700 -0.054 0.000 0.799 164 S N 0.180 115.903 115.700 0.037 0.000 2.559 164 S HA 0.202 4.680 4.470 0.013 0.000 0.226 164 S C 0.542 175.179 174.600 0.061 0.000 1.000 164 S CA -0.265 57.974 58.200 0.064 0.000 0.948 164 S CB -0.111 63.144 63.200 0.093 0.000 0.870 164 S HN 0.481 nan 8.310 nan 0.000 0.497 165 S N 0.477 116.210 115.700 0.055 0.000 2.634 165 S HA 0.664 5.142 4.470 0.013 0.000 0.296 165 S C -2.707 171.921 174.600 0.047 0.000 1.104 165 S CA -1.404 56.827 58.200 0.050 0.000 0.920 165 S CB 1.580 64.822 63.200 0.070 0.000 1.111 165 S HN -0.144 nan 8.310 nan 0.000 0.493 166 P HA -0.096 nan 4.420 nan 0.000 0.215 166 P C 1.084 178.456 177.300 0.119 0.000 1.153 166 P CA 1.039 64.188 63.100 0.081 0.000 0.853 166 P CB -0.181 31.479 31.700 -0.067 0.000 0.788 167 Y N 1.306 121.531 120.300 -0.126 0.000 2.114 167 Y HA -0.251 4.306 4.550 0.012 0.000 0.284 167 Y C 2.430 178.339 175.900 0.016 0.000 1.143 167 Y CA 2.339 60.408 58.100 -0.051 0.000 1.135 167 Y CB -1.092 37.304 38.460 -0.106 0.000 0.980 167 Y HN -0.007 nan 8.280 nan 0.000 0.499 168 S N 0.500 116.116 115.700 -0.140 0.000 2.382 168 S HA -0.190 4.288 4.470 0.013 0.000 0.228 168 S C 2.245 176.711 174.600 -0.224 0.000 1.027 168 S CA 0.995 59.030 58.200 -0.275 0.000 0.991 168 S CB -1.219 61.910 63.200 -0.118 0.000 0.823 168 S HN 0.566 nan 8.310 nan 0.000 0.469 169 A N 2.578 125.349 122.820 -0.082 0.000 1.902 169 A HA -0.070 4.257 4.320 0.013 0.000 0.217 169 A C 2.575 180.141 177.584 -0.031 0.000 1.181 169 A CA 2.244 54.265 52.037 -0.026 0.000 0.623 169 A CB -1.382 17.649 19.000 0.053 0.000 0.818 169 A HN 0.842 nan 8.150 nan 0.000 0.443 170 S N -0.393 115.308 115.700 0.003 0.000 2.382 170 S HA -0.163 4.315 4.470 0.013 0.000 0.228 170 S C 1.878 176.424 174.600 -0.090 0.000 1.027 170 S CA 1.387 59.593 58.200 0.009 0.000 0.991 170 S CB -0.249 63.047 63.200 0.161 0.000 0.823 170 S HN 0.434 nan 8.310 nan 0.000 0.469 171 K N 2.006 122.259 120.400 -0.246 0.000 2.057 171 K HA 0.221 4.549 4.320 0.013 0.000 0.206 171 K C 2.561 179.063 176.600 -0.164 0.000 1.050 171 K CA 1.261 57.404 56.287 -0.241 0.000 0.935 171 K CB -1.232 31.006 32.500 -0.437 0.000 0.715 171 K HN 0.499 nan 8.250 nan 0.000 0.439 172 A N 1.393 124.081 122.820 -0.221 0.000 1.908 172 A HA -0.177 4.151 4.320 0.013 0.000 0.218 172 A C 2.409 179.869 177.584 -0.207 0.000 1.181 172 A CA 2.249 54.163 52.037 -0.205 0.000 0.627 172 A CB -0.617 18.288 19.000 -0.160 0.000 0.818 172 A HN 0.279 nan 8.150 nan 0.000 0.445 173 S N 0.504 116.155 115.700 -0.082 0.000 2.356 173 S HA -0.179 4.299 4.470 0.013 0.000 0.223 173 S C 2.352 176.950 174.600 -0.005 0.000 1.032 173 S CA 1.732 59.936 58.200 0.007 0.000 1.005 173 S CB -0.567 62.652 63.200 0.032 0.000 0.867 173 S HN 0.931 nan 8.310 nan 0.000 0.449 174 S N 2.180 117.873 115.700 -0.012 0.000 2.399 174 S HA -0.180 4.298 4.470 0.013 0.000 0.231 174 S C 1.314 175.834 174.600 -0.132 0.000 1.022 174 S CA 1.385 59.567 58.200 -0.030 0.000 0.983 174 S CB -0.606 62.659 63.200 0.108 0.000 0.803 174 S HN 0.309 nan 8.310 nan 0.000 0.480 175 D N 1.311 121.694 120.400 -0.028 0.000 2.097 175 D HA -0.090 4.558 4.640 0.013 0.000 0.195 175 D C 1.971 178.254 176.300 -0.028 0.000 0.989 175 D CA 1.445 55.441 54.000 -0.008 0.000 0.827 175 D CB -0.556 40.296 40.800 0.087 0.000 0.966 175 D HN 0.498 nan 8.370 nan 0.000 0.456 176 H N 0.155 119.225 119.070 -0.000 0.000 2.353 176 H HA -0.004 4.559 4.556 0.013 0.000 0.300 176 H C 2.409 177.735 175.328 -0.004 0.000 1.090 176 H CA 0.586 56.614 56.048 -0.034 0.000 1.327 176 H CB -0.552 29.194 29.762 -0.027 0.000 1.383 176 H HN 0.184 nan 8.280 nan 0.000 0.508 177 L N -0.258 121.024 121.223 0.098 0.000 2.046 177 L HA -0.144 4.204 4.340 0.013 0.000 0.208 177 L C 2.644 179.505 176.870 -0.015 0.000 1.077 177 L CA 0.728 55.593 54.840 0.042 0.000 0.747 177 L CB -0.496 41.481 42.059 -0.137 0.000 0.896 177 L HN 0.064 nan 8.230 nan 0.000 0.432 178 V N -0.112 119.712 119.914 -0.150 0.000 2.332 178 V HA -0.280 3.848 4.120 0.013 0.000 0.248 178 V C 2.635 178.736 176.094 0.012 0.000 1.055 178 V CA 1.761 63.967 62.300 -0.157 0.000 1.038 178 V CB -0.622 31.077 31.823 -0.207 0.000 0.651 178 V HN 0.420 nan 8.190 nan 0.000 0.450 179 R N -0.173 120.355 120.500 0.047 0.000 2.090 179 R HA -0.011 4.337 4.340 0.013 0.000 0.228 179 R C 2.423 178.764 176.300 0.069 0.000 1.110 179 R CA 1.264 57.395 56.100 0.053 0.000 0.973 179 R CB -0.497 29.825 30.300 0.035 0.000 0.869 179 R HN 0.527 nan 8.270 nan 0.000 0.440 180 A N 0.668 123.563 122.820 0.126 0.000 1.930 180 A HA -0.155 4.173 4.320 0.013 0.000 0.217 180 A C 1.816 179.451 177.584 0.085 0.000 1.175 180 A CA 0.716 52.810 52.037 0.094 0.000 0.627 180 A CB -0.791 18.299 19.000 0.150 0.000 0.815 180 A HN 0.468 nan 8.150 nan 0.000 0.443 181 W N 0.037 121.291 121.300 -0.076 0.000 2.374 181 W HA -0.177 4.490 4.660 0.012 0.000 0.288 181 W C 2.523 179.014 176.519 -0.047 0.000 1.218 181 W CA 1.595 58.941 57.345 0.002 0.000 1.245 181 W CB -0.046 29.406 29.460 -0.014 0.000 1.126 181 W HN 0.503 nan 8.180 nan 0.000 0.545 182 R N 0.909 121.472 120.500 0.105 0.000 2.057 182 R HA -0.085 4.263 4.340 0.013 0.000 0.229 182 R C 2.185 178.460 176.300 -0.041 0.000 1.136 182 R CA 1.549 57.649 56.100 0.001 0.000 0.952 182 R CB -0.931 29.368 30.300 -0.002 0.000 0.848 182 R HN -0.097 nan 8.270 nan 0.000 0.430 183 R N -0.552 119.911 120.500 -0.061 0.000 2.148 183 R HA -0.006 4.342 4.340 0.013 0.000 0.227 183 R C 1.638 177.834 176.300 -0.174 0.000 1.103 183 R CA 1.723 57.766 56.100 -0.095 0.000 0.983 183 R CB -0.043 30.204 30.300 -0.087 0.000 0.874 183 R HN 0.343 nan 8.270 nan 0.000 0.451 184 T N -0.836 113.527 114.554 -0.319 0.000 3.010 184 T HA 0.011 4.369 4.350 0.013 0.000 0.252 184 T C 0.676 175.019 174.700 -0.595 0.000 1.047 184 T CA 0.869 62.619 62.100 -0.584 0.000 1.140 184 T CB 0.073 68.326 68.868 -1.025 0.000 0.885 184 T HN 0.209 nan 8.240 nan 0.000 0.464 185 Y N -0.017 120.195 120.300 -0.148 0.000 2.453 185 Y HA 0.474 5.032 4.550 0.013 0.000 0.247 185 Y C 1.810 177.756 175.900 0.077 0.000 1.124 185 Y CA -0.575 57.493 58.100 -0.052 0.000 1.243 185 Y CB 0.183 38.578 38.460 -0.109 0.000 1.213 185 Y HN 0.255 nan 8.280 nan 0.000 0.523 186 G N 0.730 109.591 108.800 0.102 0.000 2.159 186 G HA2 -0.310 3.658 3.960 0.013 0.000 0.256 186 G HA3 -0.310 3.658 3.960 0.013 0.000 0.256 186 G C 0.029 174.747 174.900 -0.303 0.000 0.977 186 G CA 0.083 45.226 45.100 0.073 0.000 0.652 186 G HN 0.242 nan 8.290 nan 0.000 0.531 187 L N 1.547 122.502 121.223 -0.448 0.000 2.525 187 L HA 0.448 4.796 4.340 0.013 0.000 0.278 187 L C -1.641 174.951 176.870 -0.464 0.000 1.218 187 L CA -1.283 53.059 54.840 -0.829 0.000 0.878 187 L CB 0.330 42.208 42.059 -0.301 0.000 1.127 187 L HN -0.110 nan 8.230 nan 0.000 0.492 188 P HA 0.079 nan 4.420 nan 0.000 0.238 188 P C -0.986 176.300 177.300 -0.022 0.000 1.729 188 P CA 0.114 63.128 63.100 -0.144 0.000 1.055 188 P CB -0.548 31.122 31.700 -0.050 0.000 1.980 189 T N -0.594 113.964 114.554 0.007 0.000 2.943 189 T HA 0.725 5.083 4.350 0.013 0.000 0.284 189 T C -0.046 174.712 174.700 0.096 0.000 1.015 189 T CA -0.751 61.418 62.100 0.115 0.000 1.042 189 T CB 1.357 70.289 68.868 0.107 0.000 1.055 189 T HN -0.064 nan 8.240 nan 0.000 0.500 190 I N 0.782 121.441 120.570 0.148 0.000 2.769 190 I HA 0.562 4.740 4.170 0.013 0.000 0.298 190 I C -1.135 175.085 176.117 0.171 0.000 1.128 190 I CA -1.393 59.955 61.300 0.080 0.000 1.031 190 I CB 2.722 40.708 38.000 -0.024 0.000 1.235 190 I HN 0.443 nan 8.210 nan 0.000 0.423 191 V N 2.707 122.696 119.914 0.125 0.000 2.588 191 V HA 0.589 4.717 4.120 0.013 0.000 0.304 191 V C -0.261 175.924 176.094 0.152 0.000 1.042 191 V CA -0.513 61.908 62.300 0.201 0.000 0.877 191 V CB 2.090 34.026 31.823 0.189 0.000 0.996 191 V HN 0.870 nan 8.190 nan 0.000 0.425 192 T N 1.063 115.729 114.554 0.187 0.000 2.841 192 T HA 0.674 5.032 4.350 0.013 0.000 0.283 192 T C -0.724 174.019 174.700 0.072 0.000 1.000 192 T CA -0.855 61.341 62.100 0.161 0.000 0.977 192 T CB 1.536 70.539 68.868 0.225 0.000 0.979 192 T HN 0.539 nan 8.240 nan 0.000 0.446 193 N N 1.096 119.828 118.700 0.053 0.000 2.354 193 N HA 0.653 5.401 4.740 0.013 0.000 0.287 193 N C -0.430 175.069 175.510 -0.018 0.000 1.016 193 N CA -0.697 52.336 53.050 -0.028 0.000 0.871 193 N CB 1.384 39.832 38.487 -0.064 0.000 1.299 193 N HN 1.058 nan 8.380 nan 0.000 0.482 194 C N 0.190 119.433 119.300 -0.097 0.000 2.719 194 C HA 0.876 5.344 4.460 0.013 0.000 0.327 194 C C 0.842 175.752 174.990 -0.133 0.000 1.238 194 C CA -0.840 58.079 59.018 -0.164 0.000 1.727 194 C CB 0.796 28.244 27.740 -0.486 0.000 2.256 194 C HN 0.738 nan 8.230 nan 0.000 0.489 195 S N 1.164 116.806 115.700 -0.097 0.000 2.607 195 S HA 0.401 4.879 4.470 0.013 0.000 0.272 195 S C -0.280 174.267 174.600 -0.089 0.000 1.166 195 S CA -0.412 57.753 58.200 -0.059 0.000 1.021 195 S CB -0.314 62.885 63.200 -0.002 0.000 1.113 195 S HN 0.853 nan 8.310 nan 0.000 0.531 196 N N 1.848 120.460 118.700 -0.147 0.000 2.447 196 N HA 0.182 4.930 4.740 0.013 0.000 0.263 196 N C -0.407 175.186 175.510 0.139 0.000 1.226 196 N CA 0.342 53.296 53.050 -0.160 0.000 0.906 196 N CB -0.291 37.727 38.487 -0.781 0.000 1.060 196 N HN 0.485 nan 8.380 nan 0.000 0.468 197 N N 1.163 120.026 118.700 0.271 0.000 2.508 197 N HA 0.391 5.139 4.740 0.013 0.000 0.285 197 N C -1.068 174.874 175.510 0.720 0.000 1.144 197 N CA -0.415 52.859 53.050 0.373 0.000 0.978 197 N CB 1.115 39.673 38.487 0.118 0.000 1.180 197 N HN 0.520 nan 8.380 nan 0.000 0.484 198 Y N -1.944 118.645 120.300 0.483 0.000 2.638 198 Y HA 0.751 5.309 4.550 0.013 0.000 0.335 198 Y C -0.170 175.943 175.900 0.356 0.000 1.155 198 Y CA -0.835 57.575 58.100 0.516 0.000 1.046 198 Y CB 1.079 39.865 38.460 0.544 0.000 1.303 198 Y HN 0.747 nan 8.280 nan 0.000 0.460 199 G N 0.271 109.222 108.800 0.252 0.000 2.340 199 G HA2 0.285 4.253 3.960 0.013 0.000 0.282 199 G HA3 0.285 4.253 3.960 0.013 0.000 0.282 199 G C -3.474 171.408 174.900 -0.029 0.000 1.312 199 G CA -1.057 44.027 45.100 -0.027 0.000 0.942 199 G HN 0.568 nan 8.290 nan 0.000 0.495 200 P HA 0.402 nan 4.420 nan 0.000 0.267 200 P C -0.449 176.230 177.300 -1.035 0.000 1.200 200 P CA 0.865 63.045 63.100 -1.534 0.000 0.772 200 P CB -0.108 30.440 31.700 -1.920 0.000 0.855 201 Y N -2.822 116.395 120.300 -1.805 0.000 4.668 201 Y HA -0.280 4.278 4.550 0.014 0.000 0.234 201 Y C 0.699 176.541 175.900 -0.097 0.000 1.056 201 Y CA 0.416 57.867 58.100 -1.082 0.000 2.025 201 Y CB -2.725 35.371 38.460 -0.606 0.000 1.613 201 Y HN 0.536 nan 8.280 nan 0.000 0.653 202 H N 0.210 119.234 119.070 -0.077 0.000 2.646 202 H HA 0.274 4.838 4.556 0.013 0.000 0.325 202 H C 0.375 175.919 175.328 0.359 0.000 1.075 202 H CA -0.998 54.853 56.048 -0.328 0.000 1.421 202 H CB 0.415 29.890 29.762 -0.478 0.000 1.461 202 H HN -0.028 nan 8.280 nan 0.000 0.525 203 F N 5.639 125.715 119.950 0.210 0.000 2.602 203 F HA -0.014 4.521 4.527 0.014 0.000 0.367 203 F C -1.207 174.640 175.800 0.080 0.000 1.126 203 F CA -1.874 56.249 58.000 0.205 0.000 1.321 203 F CB 0.372 39.421 39.000 0.082 0.000 1.094 203 F HN 0.636 nan 8.300 nan 0.000 0.594 204 P HA -0.210 nan 4.420 nan 0.000 0.217 204 P C 1.104 178.403 177.300 -0.002 0.000 1.151 204 P CA 1.580 64.715 63.100 0.058 0.000 0.849 204 P CB 0.235 31.926 31.700 -0.015 0.000 0.787 205 E N -0.948 119.269 120.200 0.029 0.000 2.481 205 E HA 0.005 4.363 4.350 0.013 0.000 0.195 205 E C 0.491 177.072 176.600 -0.031 0.000 1.047 205 E CA 0.561 56.965 56.400 0.006 0.000 0.867 205 E CB -0.191 29.530 29.700 0.035 0.000 0.858 205 E HN 0.275 nan 8.360 nan 0.000 0.513 206 K N 1.001 121.338 120.400 -0.105 0.000 2.276 206 K HA -0.014 4.314 4.320 0.013 0.000 0.259 206 K C 1.419 177.932 176.600 -0.145 0.000 1.001 206 K CA -0.282 55.880 56.287 -0.207 0.000 0.927 206 K CB 0.697 32.794 32.500 -0.671 0.000 0.969 206 K HN -0.022 nan 8.250 nan 0.000 0.490 207 L N 2.764 123.963 121.223 -0.040 0.000 1.965 207 L HA -0.256 4.092 4.340 0.013 0.000 0.226 207 L C 2.020 178.852 176.870 -0.063 0.000 1.083 207 L CA 1.928 56.783 54.840 0.026 0.000 0.790 207 L CB -0.684 41.473 42.059 0.164 0.000 0.898 207 L HN 0.716 nan 8.230 nan 0.000 0.439 208 I N -0.543 119.972 120.570 -0.093 0.000 2.179 208 I HA -0.219 3.959 4.170 0.013 0.000 0.242 208 I C -0.252 175.729 176.117 -0.227 0.000 1.088 208 I CA 1.569 62.772 61.300 -0.162 0.000 1.357 208 I CB -1.526 36.394 38.000 -0.132 0.000 1.051 208 I HN 0.305 nan 8.210 nan 0.000 0.409 209 P HA -0.184 nan 4.420 nan 0.000 0.216 209 P C 1.799 178.910 177.300 -0.315 0.000 1.150 209 P CA 1.111 63.913 63.100 -0.497 0.000 0.837 209 P CB 0.012 31.463 31.700 -0.415 0.000 0.786 210 L N -0.565 120.543 121.223 -0.192 0.000 2.046 210 L HA -0.126 4.222 4.340 0.013 0.000 0.208 210 L C 2.106 178.899 176.870 -0.128 0.000 1.077 210 L CA 1.866 56.633 54.840 -0.122 0.000 0.747 210 L CB -1.187 40.833 42.059 -0.065 0.000 0.896 210 L HN -0.179 nan 8.230 nan 0.000 0.432 211 V N -0.163 119.664 119.914 -0.145 0.000 2.307 211 V HA -0.298 3.830 4.120 0.013 0.000 0.245 211 V C 2.515 178.505 176.094 -0.173 0.000 1.045 211 V CA 2.135 64.345 62.300 -0.151 0.000 1.024 211 V CB -0.448 31.281 31.823 -0.158 0.000 0.651 211 V HN 0.420 nan 8.190 nan 0.000 0.449 212 I N -0.387 120.056 120.570 -0.212 0.000 2.163 212 I HA -0.275 3.903 4.170 0.013 0.000 0.243 212 I C 2.310 178.323 176.117 -0.174 0.000 1.085 212 I CA 1.706 62.875 61.300 -0.219 0.000 1.347 212 I CB -0.369 37.472 38.000 -0.265 0.000 1.044 212 I HN 0.257 nan 8.210 nan 0.000 0.408 213 L N 0.120 121.251 121.223 -0.154 0.000 2.072 213 L HA -0.152 4.196 4.340 0.013 0.000 0.205 213 L C 2.294 179.125 176.870 -0.065 0.000 1.079 213 L CA 1.099 55.889 54.840 -0.083 0.000 0.752 213 L CB -0.736 41.289 42.059 -0.057 0.000 0.906 213 L HN 0.255 nan 8.230 nan 0.000 0.436 214 N N 0.485 119.141 118.700 -0.074 0.000 2.120 214 N HA -0.146 4.602 4.740 0.013 0.000 0.188 214 N C 1.868 177.355 175.510 -0.038 0.000 1.024 214 N CA 1.463 54.481 53.050 -0.052 0.000 0.852 214 N CB -0.364 38.086 38.487 -0.061 0.000 1.003 214 N HN 0.302 nan 8.380 nan 0.000 0.424 215 A N 1.415 124.195 122.820 -0.068 0.000 1.859 215 A HA -0.173 4.155 4.320 0.013 0.000 0.218 215 A C 2.321 179.929 177.584 0.040 0.000 1.209 215 A CA 1.504 53.521 52.037 -0.033 0.000 0.639 215 A CB -1.117 17.765 19.000 -0.197 0.000 0.835 215 A HN 0.281 nan 8.150 nan 0.000 0.450 216 L N -0.657 120.545 121.223 -0.035 0.000 2.079 216 L HA -0.213 4.135 4.340 0.013 0.000 0.210 216 L C 2.098 178.992 176.870 0.041 0.000 1.081 216 L CA 1.700 56.552 54.840 0.020 0.000 0.752 216 L CB -0.651 41.391 42.059 -0.028 0.000 0.896 216 L HN 0.500 nan 8.230 nan 0.000 0.433 217 E N 0.103 120.312 120.200 0.015 0.000 2.463 217 E HA 0.086 4.444 4.350 0.013 0.000 0.191 217 E C 1.095 177.705 176.600 0.016 0.000 1.083 217 E CA 0.413 56.820 56.400 0.011 0.000 0.872 217 E CB 0.052 29.751 29.700 -0.003 0.000 0.966 217 E HN 0.503 nan 8.360 nan 0.000 0.491 218 G N 2.147 110.968 108.800 0.035 0.000 2.246 218 G HA2 -0.317 3.651 3.960 0.013 0.000 0.273 218 G HA3 -0.317 3.651 3.960 0.013 0.000 0.273 218 G C -0.153 174.750 174.900 0.005 0.000 1.055 218 G CA 0.481 45.596 45.100 0.025 0.000 0.851 218 G HN 0.189 nan 8.290 nan 0.000 0.500 219 K N -0.486 119.914 120.400 -0.000 0.000 2.352 219 K HA 0.547 4.875 4.320 0.013 0.000 0.240 219 K C -2.764 173.817 176.600 -0.031 0.000 1.017 219 K CA -2.483 53.794 56.287 -0.016 0.000 0.851 219 K CB 1.735 34.222 32.500 -0.020 0.000 1.261 219 K HN -0.108 nan 8.250 nan 0.000 0.451 220 P HA -0.018 nan 4.420 nan 0.000 0.261 220 P C -1.031 176.211 177.300 -0.095 0.000 1.183 220 P CA 0.442 63.503 63.100 -0.065 0.000 0.761 220 P CB 0.284 31.950 31.700 -0.056 0.000 0.785 221 L N 6.420 127.564 121.223 -0.132 0.000 2.272 221 L HA 0.378 4.726 4.340 0.013 0.000 0.284 221 L C -2.020 174.701 176.870 -0.247 0.000 1.045 221 L CA -2.210 52.525 54.840 -0.176 0.000 0.842 221 L CB 1.214 43.156 42.059 -0.195 0.000 1.224 221 L HN 0.154 nan 8.230 nan 0.000 0.430 222 P HA 0.290 nan 4.420 nan 0.000 0.279 222 P C -0.618 176.361 177.300 -0.534 0.000 1.239 222 P CA -0.160 62.682 63.100 -0.429 0.000 0.789 222 P CB 1.845 33.243 31.700 -0.504 0.000 0.933 223 I N 3.743 123.971 120.570 -0.571 0.000 2.382 223 I HA 0.253 4.431 4.170 0.013 0.000 0.286 223 I C -0.134 175.763 176.117 -0.366 0.000 1.002 223 I CA -0.995 60.047 61.300 -0.430 0.000 1.135 223 I CB 1.086 38.781 38.000 -0.508 0.000 1.288 223 I HN 0.278 nan 8.210 nan 0.000 0.448 224 Y N 4.672 124.989 120.300 0.028 0.000 2.359 224 Y HA 0.451 5.009 4.550 0.014 0.000 0.334 224 Y C 1.384 177.358 175.900 0.123 0.000 1.058 224 Y CA 0.722 58.868 58.100 0.078 0.000 1.244 224 Y CB 0.834 39.346 38.460 0.086 0.000 1.187 224 Y HN 0.884 nan 8.280 nan 0.000 0.510 225 G N 3.121 112.075 108.800 0.257 0.000 2.611 225 G HA2 -0.388 3.580 3.960 0.013 0.000 0.301 225 G HA3 -0.388 3.580 3.960 0.013 0.000 0.301 225 G C 0.797 175.828 174.900 0.219 0.000 1.233 225 G CA 0.546 45.772 45.100 0.209 0.000 0.993 225 G HN 0.710 nan 8.290 nan 0.000 0.553 226 K N 1.985 122.492 120.400 0.177 0.000 2.525 226 K HA 0.336 4.664 4.320 0.013 0.000 0.192 226 K C 1.804 178.517 176.600 0.189 0.000 1.029 226 K CA 0.894 57.283 56.287 0.170 0.000 1.029 226 K CB -0.204 32.356 32.500 0.100 0.000 0.814 226 K HN 1.863 nan 8.250 nan 0.000 0.503 227 G N 2.070 110.980 108.800 0.184 0.000 2.168 227 G HA2 -0.313 3.655 3.960 0.013 0.000 0.257 227 G HA3 -0.313 3.655 3.960 0.013 0.000 0.257 227 G C 0.526 175.506 174.900 0.133 0.000 0.997 227 G CA 0.635 45.827 45.100 0.153 0.000 0.708 227 G HN 0.322 nan 8.290 nan 0.000 0.520 228 D N 0.114 120.587 120.400 0.122 0.000 2.092 228 D HA -0.053 4.595 4.640 0.013 0.000 0.193 228 D C 1.535 177.904 176.300 0.115 0.000 0.994 228 D CA 1.147 55.211 54.000 0.106 0.000 0.828 228 D CB -0.096 40.714 40.800 0.017 0.000 0.963 228 D HN 0.538 nan 8.370 nan 0.000 0.450 229 Q N 0.138 119.950 119.800 0.021 0.000 2.549 229 Q HA 0.019 4.367 4.340 0.013 0.000 0.347 229 Q C -0.284 175.713 176.000 -0.004 0.000 1.081 229 Q CA 0.719 56.489 55.803 -0.055 0.000 1.093 229 Q CB 0.170 28.844 28.738 -0.106 0.000 1.067 229 Q HN 0.294 nan 8.270 nan 0.000 0.398 230 I N 3.953 124.490 120.570 -0.055 0.000 2.377 230 I HA 0.457 4.635 4.170 0.013 0.000 0.293 230 I C 0.053 176.093 176.117 -0.128 0.000 0.987 230 I CA -0.743 60.517 61.300 -0.067 0.000 1.185 230 I CB 1.100 39.036 38.000 -0.106 0.000 1.341 230 I HN 0.364 nan 8.210 nan 0.000 0.455 231 R N 3.372 123.814 120.500 -0.098 0.000 2.740 231 R HA 0.310 4.658 4.340 0.013 0.000 0.273 231 R C -1.401 174.733 176.300 -0.277 0.000 0.998 231 R CA -0.901 55.056 56.100 -0.238 0.000 0.900 231 R CB 2.055 32.065 30.300 -0.483 0.000 1.223 231 R HN 0.498 nan 8.270 nan 0.000 0.466 232 D N 1.568 121.819 120.400 -0.250 0.000 2.396 232 D HA 0.170 4.818 4.640 0.013 0.000 0.225 232 D C -0.772 175.433 176.300 -0.159 0.000 1.121 232 D CA -0.314 53.624 54.000 -0.103 0.000 0.853 232 D CB 0.455 41.260 40.800 0.008 0.000 1.043 232 D HN 0.224 nan 8.370 nan 0.000 0.500 233 W N 4.476 125.850 121.300 0.124 0.000 2.331 233 W HA 0.334 5.002 4.660 0.013 0.000 0.306 233 W C 0.006 176.818 176.519 0.488 0.000 1.162 233 W CA -0.958 56.552 57.345 0.275 0.000 1.232 233 W CB 0.762 30.292 29.460 0.116 0.000 1.235 233 W HN 0.233 nan 8.180 nan 0.000 0.479 234 L N 5.638 127.269 121.223 0.679 0.000 2.305 234 L HA 0.430 4.778 4.340 0.013 0.000 0.284 234 L C -0.861 176.270 176.870 0.435 0.000 1.013 234 L CA -1.217 53.930 54.840 0.510 0.000 0.819 234 L CB 0.240 42.435 42.059 0.226 0.000 1.227 234 L HN 0.375 nan 8.230 nan 0.000 0.417 235 Y N 4.155 124.536 120.300 0.135 0.000 2.526 235 Y HA 0.067 4.625 4.550 0.014 0.000 0.330 235 Y C 1.211 177.004 175.900 -0.178 0.000 1.156 235 Y CA 0.768 58.663 58.100 -0.342 0.000 1.419 235 Y CB 1.300 39.621 38.460 -0.232 0.000 1.250 235 Y HN 0.610 nan 8.280 nan 0.000 0.540 236 V N 5.603 125.051 119.914 -0.777 0.000 2.324 236 V HA -0.311 3.817 4.120 0.013 0.000 0.250 236 V C 1.759 177.549 176.094 -0.508 0.000 1.060 236 V CA 2.802 64.725 62.300 -0.629 0.000 1.042 236 V CB -0.244 31.078 31.823 -0.835 0.000 0.650 236 V HN 0.969 nan 8.190 nan 0.000 0.450 237 E N -0.888 118.922 120.200 -0.651 0.000 2.204 237 E HA -0.225 4.133 4.350 0.013 0.000 0.195 237 E C 1.900 178.449 176.600 -0.086 0.000 0.990 237 E CA 1.361 57.587 56.400 -0.290 0.000 0.821 237 E CB -0.123 29.518 29.700 -0.098 0.000 0.750 237 E HN 0.652 nan 8.360 nan 0.000 0.477 238 D N -0.501 119.941 120.400 0.070 0.000 2.137 238 D HA -0.118 4.530 4.640 0.013 0.000 0.202 238 D C 1.740 178.184 176.300 0.239 0.000 0.970 238 D CA 0.830 54.993 54.000 0.272 0.000 0.837 238 D CB -0.192 40.862 40.800 0.423 0.000 0.981 238 D HN 0.333 nan 8.370 nan 0.000 0.475 239 H N 0.426 119.466 119.070 -0.049 0.000 2.319 239 H HA -0.121 4.442 4.556 0.013 0.000 0.299 239 H C 1.937 177.105 175.328 -0.266 0.000 1.092 239 H CA 1.364 57.291 56.048 -0.201 0.000 1.302 239 H CB 0.306 29.936 29.762 -0.221 0.000 1.373 239 H HN 0.065 nan 8.280 nan 0.000 0.497 240 A N 1.374 124.022 122.820 -0.286 0.000 1.892 240 A HA -0.239 4.089 4.320 0.013 0.000 0.218 240 A C 2.464 179.807 177.584 -0.401 0.000 1.188 240 A CA 1.836 53.638 52.037 -0.392 0.000 0.631 240 A CB -0.624 18.154 19.000 -0.371 0.000 0.822 240 A HN 0.469 nan 8.150 nan 0.000 0.447 241 R N -0.840 119.436 120.500 -0.372 0.000 2.096 241 R HA -0.077 4.271 4.340 0.013 0.000 0.235 241 R C 2.489 178.715 176.300 -0.124 0.000 1.127 241 R CA 1.167 57.088 56.100 -0.299 0.000 0.968 241 R CB -0.450 29.818 30.300 -0.053 0.000 0.861 241 R HN 0.542 nan 8.270 nan 0.000 0.440 242 A N 1.171 123.807 122.820 -0.306 0.000 1.902 242 A HA -0.115 4.213 4.320 0.013 0.000 0.217 242 A C 2.160 179.526 177.584 -0.363 0.000 1.181 242 A CA 1.076 52.687 52.037 -0.711 0.000 0.623 242 A CB -0.468 17.626 19.000 -1.509 0.000 0.818 242 A HN 0.166 nan 8.150 nan 0.000 0.443 243 L N -1.373 119.687 121.223 -0.272 0.000 2.046 243 L HA -0.215 4.132 4.340 0.013 0.000 0.208 243 L C 2.746 179.614 176.870 -0.004 0.000 1.077 243 L CA 1.730 56.502 54.840 -0.113 0.000 0.747 243 L CB -0.783 41.101 42.059 -0.292 0.000 0.896 243 L HN 0.622 nan 8.230 nan 0.000 0.432 244 H N 0.021 119.032 119.070 -0.098 0.000 2.389 244 H HA -0.185 4.379 4.556 0.013 0.000 0.299 244 H C 2.288 177.605 175.328 -0.018 0.000 1.081 244 H CA 1.702 57.742 56.048 -0.014 0.000 1.345 244 H CB 0.153 29.968 29.762 0.088 0.000 1.393 244 H HN 0.273 nan 8.280 nan 0.000 0.520 245 M N 0.094 119.693 119.600 -0.002 0.000 2.086 245 M HA -0.168 4.320 4.480 0.013 0.000 0.261 245 M C 2.357 178.550 176.300 -0.178 0.000 1.067 245 M CA 1.467 56.728 55.300 -0.065 0.000 1.116 245 M CB -0.011 32.584 32.600 -0.007 0.000 1.348 245 M HN 0.096 nan 8.290 nan 0.000 0.407 246 V N -0.842 118.937 119.914 -0.225 0.000 2.287 246 V HA -0.252 3.876 4.120 0.013 0.000 0.248 246 V C 2.219 178.160 176.094 -0.255 0.000 1.053 246 V CA 1.863 63.971 62.300 -0.319 0.000 1.027 246 V CB -0.748 30.828 31.823 -0.410 0.000 0.646 246 V HN 0.485 nan 8.190 nan 0.000 0.447 247 V N 0.794 120.614 119.914 -0.157 0.000 2.407 247 V HA -0.233 3.895 4.120 0.013 0.000 0.248 247 V C 2.662 178.662 176.094 -0.158 0.000 1.055 247 V CA 2.851 65.091 62.300 -0.100 0.000 1.049 247 V CB -0.330 31.500 31.823 0.011 0.000 0.662 247 V HN 0.878 nan 8.190 nan 0.000 0.455 248 T N -3.294 111.122 114.554 -0.229 0.000 3.009 248 T HA 0.035 4.393 4.350 0.013 0.000 0.258 248 T C 1.398 176.027 174.700 -0.118 0.000 1.063 248 T CA 0.924 62.906 62.100 -0.198 0.000 1.139 248 T CB -0.053 68.636 68.868 -0.300 0.000 0.890 248 T HN 0.505 nan 8.240 nan 0.000 0.471 249 E N 1.022 121.150 120.200 -0.120 0.000 2.562 249 E HA 0.294 4.652 4.350 0.013 0.000 0.214 249 E C 1.104 177.666 176.600 -0.064 0.000 0.979 249 E CA -0.088 56.267 56.400 -0.073 0.000 1.002 249 E CB 0.432 30.094 29.700 -0.063 0.000 1.048 249 E HN 0.585 nan 8.360 nan 0.000 0.488 250 G N 1.611 110.354 108.800 -0.095 0.000 2.554 250 G HA2 0.065 4.033 3.960 0.013 0.000 0.238 250 G HA3 0.065 4.033 3.960 0.013 0.000 0.238 250 G C -0.131 174.809 174.900 0.067 0.000 1.259 250 G CA -0.220 44.871 45.100 -0.016 0.000 0.843 250 G HN -0.073 nan 8.290 nan 0.000 0.582 251 K N 1.364 121.863 120.400 0.164 0.000 2.211 251 K HA 0.529 4.857 4.320 0.013 0.000 0.275 251 K C 0.503 177.140 176.600 0.062 0.000 1.024 251 K CA -0.630 55.716 56.287 0.098 0.000 0.887 251 K CB 0.952 33.514 32.500 0.103 0.000 1.084 251 K HN 0.574 nan 8.250 nan 0.000 0.463 252 A N 2.718 125.562 122.820 0.040 0.000 2.567 252 A HA 0.295 4.623 4.320 0.013 0.000 0.240 252 A C 1.162 178.750 177.584 0.006 0.000 1.053 252 A CA 1.114 53.165 52.037 0.022 0.000 0.755 252 A CB -0.620 18.396 19.000 0.028 0.000 0.978 252 A HN 1.168 nan 8.150 nan 0.000 0.507 253 G N 1.166 109.963 108.800 -0.006 0.000 2.176 253 G HA2 -0.172 3.796 3.960 0.013 0.000 0.253 253 G HA3 -0.172 3.796 3.960 0.013 0.000 0.253 253 G C 0.052 174.916 174.900 -0.060 0.000 0.979 253 G CA 0.429 45.516 45.100 -0.022 0.000 0.641 253 G HN 0.812 nan 8.290 nan 0.000 0.530 254 E N 0.371 120.511 120.200 -0.101 0.000 2.250 254 E HA 0.671 5.029 4.350 0.013 0.000 0.269 254 E C -0.157 176.234 176.600 -0.349 0.000 1.018 254 E CA -0.067 56.175 56.400 -0.262 0.000 0.873 254 E CB 1.409 30.887 29.700 -0.370 0.000 1.134 254 E HN 0.146 nan 8.360 nan 0.000 0.403 255 T N 1.479 115.744 114.554 -0.482 0.000 2.863 255 T HA 0.570 4.928 4.350 0.013 0.000 0.285 255 T C -1.126 173.256 174.700 -0.529 0.000 1.009 255 T CA -0.525 61.377 62.100 -0.329 0.000 0.989 255 T CB 0.457 69.266 68.868 -0.099 0.000 1.004 255 T HN 0.214 nan 8.240 nan 0.000 0.455 256 Y N 1.413 121.733 120.300 0.033 0.000 2.386 256 Y HA 0.445 5.003 4.550 0.013 0.000 0.334 256 Y C 0.101 176.027 175.900 0.044 0.000 1.002 256 Y CA -1.243 56.874 58.100 0.028 0.000 1.068 256 Y CB 1.439 39.888 38.460 -0.020 0.000 1.203 256 Y HN 0.452 nan 8.280 nan 0.000 0.443 257 N N 3.218 122.046 118.700 0.214 0.000 2.498 257 N HA 0.569 5.317 4.740 0.013 0.000 0.287 257 N C -1.038 174.552 175.510 0.133 0.000 1.097 257 N CA -0.263 52.886 53.050 0.165 0.000 0.973 257 N CB 1.192 39.773 38.487 0.156 0.000 1.153 257 N HN 0.571 nan 8.380 nan 0.000 0.472 258 I N 0.430 121.036 120.570 0.061 0.000 2.466 258 I HA 0.610 4.788 4.170 0.013 0.000 0.289 258 I C 0.542 176.697 176.117 0.063 0.000 1.026 258 I CA -0.693 60.600 61.300 -0.011 0.000 1.078 258 I CB 2.168 40.026 38.000 -0.238 0.000 1.249 258 I HN 0.423 nan 8.210 nan 0.000 0.429 259 G N 2.491 111.454 108.800 0.272 0.000 2.695 259 G HA2 0.489 4.457 3.960 0.013 0.000 0.290 259 G HA3 0.489 4.457 3.960 0.013 0.000 0.290 259 G C 0.159 175.358 174.900 0.498 0.000 1.410 259 G CA -0.460 44.817 45.100 0.295 0.000 0.844 259 G HN 0.693 nan 8.290 nan 0.000 0.478 260 G N -1.254 107.787 108.800 0.402 0.000 3.181 260 G HA2 0.308 4.276 3.960 0.013 0.000 0.219 260 G HA3 0.308 4.276 3.960 0.013 0.000 0.219 260 G C 0.589 175.735 174.900 0.410 0.000 1.182 260 G CA 0.229 45.579 45.100 0.417 0.000 0.791 260 G HN 0.959 nan 8.290 nan 0.000 0.537 261 H N -0.663 118.509 119.070 0.171 0.000 2.756 261 H HA -0.212 4.352 4.556 0.013 0.000 0.315 261 H C 0.353 175.739 175.328 0.096 0.000 1.210 261 H CA 0.827 56.940 56.048 0.108 0.000 1.150 261 H CB -1.554 28.248 29.762 0.067 0.000 1.463 261 H HN 0.804 nan 8.280 nan 0.000 0.427 262 N N -0.250 118.560 118.700 0.184 0.000 3.106 262 N HA 0.518 5.266 4.740 0.013 0.000 0.253 262 N C -1.530 174.013 175.510 0.055 0.000 1.506 262 N CA -0.995 52.127 53.050 0.120 0.000 0.876 262 N CB 2.145 40.729 38.487 0.162 0.000 1.452 262 N HN 0.268 nan 8.380 nan 0.000 0.542 263 E N -0.649 119.557 120.200 0.009 0.000 2.311 263 E HA 0.377 4.735 4.350 0.013 0.000 0.281 263 E C -1.746 174.821 176.600 -0.054 0.000 0.905 263 E CA -0.774 55.608 56.400 -0.031 0.000 0.778 263 E CB 0.989 30.655 29.700 -0.057 0.000 1.240 263 E HN 0.457 nan 8.360 nan 0.000 0.410 264 K N 2.785 123.162 120.400 -0.038 0.000 2.498 264 K HA 0.437 4.765 4.320 0.013 0.000 0.254 264 K C -1.016 175.589 176.600 0.008 0.000 0.933 264 K CA -0.858 55.386 56.287 -0.072 0.000 0.806 264 K CB 2.195 34.534 32.500 -0.268 0.000 1.301 264 K HN 0.357 nan 8.250 nan 0.000 0.432 265 K N 1.070 121.467 120.400 -0.004 0.000 2.144 265 K HA 0.249 4.577 4.320 0.013 0.000 0.270 265 K C 1.098 177.742 176.600 0.073 0.000 1.005 265 K CA -0.220 56.094 56.287 0.045 0.000 0.932 265 K CB 0.962 33.488 32.500 0.045 0.000 1.021 265 K HN 0.506 nan 8.250 nan 0.000 0.462 266 N N 1.280 120.049 118.700 0.114 0.000 2.061 266 N HA -0.240 4.508 4.740 0.013 0.000 0.193 266 N C 1.810 177.374 175.510 0.089 0.000 1.030 266 N CA 0.977 54.102 53.050 0.124 0.000 0.856 266 N CB -0.109 38.476 38.487 0.163 0.000 1.023 266 N HN 0.455 nan 8.380 nan 0.000 0.424 267 L N 1.559 122.850 121.223 0.113 0.000 2.043 267 L HA -0.242 4.106 4.340 0.013 0.000 0.212 267 L C 1.483 178.496 176.870 0.238 0.000 1.075 267 L CA 1.647 56.593 54.840 0.177 0.000 0.752 267 L CB -0.253 41.917 42.059 0.184 0.000 0.891 267 L HN 0.165 nan 8.230 nan 0.000 0.432 268 D N -0.872 119.602 120.400 0.123 0.000 2.178 268 D HA -0.152 4.495 4.640 0.013 0.000 0.202 268 D C 2.290 178.657 176.300 0.113 0.000 0.974 268 D CA 1.471 55.533 54.000 0.104 0.000 0.841 268 D CB -0.041 40.767 40.800 0.014 0.000 0.953 268 D HN 0.302 nan 8.370 nan 0.000 0.478 269 V N 0.787 120.719 119.914 0.030 0.000 2.358 269 V HA -0.186 3.942 4.120 0.013 0.000 0.246 269 V C 2.681 178.778 176.094 0.005 0.000 1.047 269 V CA 0.937 63.236 62.300 -0.003 0.000 1.035 269 V CB -0.355 31.363 31.823 -0.176 0.000 0.658 269 V HN 0.042 nan 8.190 nan 0.000 0.452 270 V N -0.791 119.115 119.914 -0.013 0.000 2.343 270 V HA -0.238 3.890 4.120 0.013 0.000 0.247 270 V C 2.187 178.190 176.094 -0.150 0.000 1.051 270 V CA 2.113 64.341 62.300 -0.119 0.000 1.036 270 V CB -0.769 30.936 31.823 -0.196 0.000 0.654 270 V HN 0.435 nan 8.190 nan 0.000 0.451 271 F N 0.728 120.656 119.950 -0.036 0.000 2.146 271 F HA -0.158 4.377 4.527 0.013 0.000 0.298 271 F C 2.618 178.416 175.800 -0.003 0.000 1.096 271 F CA 1.957 59.949 58.000 -0.014 0.000 1.275 271 F CB -0.960 38.040 39.000 0.000 0.000 1.008 271 F HN 0.069 nan 8.300 nan 0.000 0.480 272 T N 0.594 115.253 114.554 0.175 0.000 2.720 272 T HA -0.189 4.169 4.350 0.013 0.000 0.268 272 T C 2.139 176.847 174.700 0.013 0.000 1.037 272 T CA 1.491 63.657 62.100 0.110 0.000 1.144 272 T CB -0.455 68.513 68.868 0.167 0.000 0.864 272 T HN 0.174 nan 8.240 nan 0.000 0.444 273 I N 0.555 121.102 120.570 -0.039 0.000 2.226 273 I HA -0.187 3.991 4.170 0.013 0.000 0.245 273 I C 2.619 178.668 176.117 -0.113 0.000 1.100 273 I CA 0.842 62.079 61.300 -0.105 0.000 1.374 273 I CB -0.386 37.528 38.000 -0.144 0.000 1.057 273 I HN 0.329 nan 8.210 nan 0.000 0.413 274 C N 0.668 119.908 119.300 -0.100 0.000 2.425 274 C HA -0.157 4.311 4.460 0.013 0.000 0.277 274 C C 2.393 177.400 174.990 0.028 0.000 1.280 274 C CA 0.777 59.761 59.018 -0.057 0.000 1.744 274 C CB -1.018 26.667 27.740 -0.093 0.000 1.989 274 C HN 0.525 nan 8.230 nan 0.000 0.491 275 D N 0.703 121.130 120.400 0.044 0.000 2.144 275 D HA -0.058 4.590 4.640 0.013 0.000 0.200 275 D C 2.068 178.388 176.300 0.033 0.000 0.978 275 D CA 0.930 54.970 54.000 0.066 0.000 0.833 275 D CB -0.414 40.435 40.800 0.082 0.000 0.961 275 D HN 0.430 nan 8.370 nan 0.000 0.470 276 L N 0.232 121.450 121.223 -0.008 0.000 2.056 276 L HA -0.084 4.264 4.340 0.013 0.000 0.207 276 L C 2.434 179.283 176.870 -0.036 0.000 1.078 276 L CA 0.613 55.436 54.840 -0.028 0.000 0.749 276 L CB -0.207 41.817 42.059 -0.060 0.000 0.901 276 L HN 0.017 nan 8.230 nan 0.000 0.433 277 L N -0.665 120.503 121.223 -0.090 0.000 2.275 277 L HA -0.191 4.157 4.340 0.013 0.000 0.215 277 L C 1.823 178.742 176.870 0.083 0.000 1.119 277 L CA 0.676 55.412 54.840 -0.174 0.000 0.790 277 L CB -0.456 41.230 42.059 -0.622 0.000 0.919 277 L HN 0.300 nan 8.230 nan 0.000 0.443 278 D N -0.488 120.010 120.400 0.164 0.000 2.213 278 D HA -0.148 4.500 4.640 0.013 0.000 0.205 278 D C 1.980 178.344 176.300 0.108 0.000 0.961 278 D CA 0.705 54.830 54.000 0.208 0.000 0.853 278 D CB 0.287 41.179 40.800 0.152 0.000 0.967 278 D HN 0.344 nan 8.370 nan 0.000 0.496 279 E N 0.092 120.330 120.200 0.063 0.000 2.015 279 E HA -0.076 4.282 4.350 0.013 0.000 0.191 279 E C 0.476 177.095 176.600 0.032 0.000 0.991 279 E CA 0.516 56.938 56.400 0.037 0.000 0.802 279 E CB 0.198 29.910 29.700 0.020 0.000 0.759 279 E HN 0.152 nan 8.360 nan 0.000 0.447 280 I N 0.641 121.224 120.570 0.022 0.000 2.612 280 I HA -0.026 4.152 4.170 0.013 0.000 0.295 280 I C 0.307 176.446 176.117 0.037 0.000 1.011 280 I CA -0.565 60.743 61.300 0.014 0.000 1.326 280 I CB 1.746 39.741 38.000 -0.008 0.000 1.427 280 I HN -0.067 nan 8.210 nan 0.000 0.537 281 V N 3.598 123.535 119.914 0.039 0.000 5.820 281 V HA -0.187 3.941 4.120 0.013 0.000 0.300 281 V C -2.247 173.938 176.094 0.153 0.000 0.585 281 V CA -0.191 62.154 62.300 0.075 0.000 0.629 281 V CB -2.315 29.541 31.823 0.053 0.000 0.291 281 V HN 0.649 nan 8.190 nan 0.000 0.887 282 P HA 0.461 nan 4.420 nan 0.000 0.272 282 P C -0.078 177.247 177.300 0.042 0.000 1.230 282 P CA -0.088 63.065 63.100 0.089 0.000 0.788 282 P CB 0.798 32.522 31.700 0.040 0.000 0.949 283 K N -0.539 119.831 120.400 -0.050 0.000 2.305 283 K HA 0.748 5.076 4.320 0.013 0.000 0.268 283 K C 0.650 177.177 176.600 -0.121 0.000 1.034 283 K CA -0.770 55.460 56.287 -0.095 0.000 0.879 283 K CB 0.151 32.562 32.500 -0.149 0.000 1.506 283 K HN 0.081 nan 8.250 nan 0.000 0.425 284 A N 0.258 123.011 122.820 -0.111 0.000 2.076 284 A HA 0.061 4.389 4.320 0.013 0.000 0.220 284 A C 0.342 177.859 177.584 -0.112 0.000 1.160 284 A CA 1.666 53.648 52.037 -0.092 0.000 0.653 284 A CB -0.643 18.313 19.000 -0.072 0.000 0.801 284 A HN 0.644 nan 8.150 nan 0.000 0.455 285 T N -2.052 112.397 114.554 -0.176 0.000 2.841 285 T HA 0.442 4.800 4.350 0.013 0.000 0.296 285 T C -0.428 174.111 174.700 -0.269 0.000 1.166 285 T CA -0.134 61.862 62.100 -0.174 0.000 1.007 285 T CB 1.617 70.397 68.868 -0.146 0.000 1.253 285 T HN 0.119 nan 8.240 nan 0.000 0.511 286 S N -0.317 115.271 115.700 -0.187 0.000 2.565 286 S HA 0.246 4.724 4.470 0.013 0.000 0.274 286 S C 0.645 175.108 174.600 -0.228 0.000 1.309 286 S CA -0.326 57.764 58.200 -0.184 0.000 1.043 286 S CB 0.010 63.181 63.200 -0.047 0.000 0.939 286 S HN 0.603 nan 8.310 nan 0.000 0.504 287 Y N 3.411 123.681 120.300 -0.051 0.000 2.384 287 Y HA -0.071 4.487 4.550 0.013 0.000 0.289 287 Y C 2.450 178.282 175.900 -0.114 0.000 1.152 287 Y CA 1.164 59.217 58.100 -0.078 0.000 1.258 287 Y CB -0.244 38.165 38.460 -0.085 0.000 0.979 287 Y HN 0.651 nan 8.280 nan 0.000 0.549 288 R N 0.437 120.941 120.500 0.005 0.000 2.117 288 R HA -0.181 4.167 4.340 0.013 0.000 0.243 288 R C 1.776 178.031 176.300 -0.074 0.000 1.143 288 R CA 1.574 57.617 56.100 -0.094 0.000 0.968 288 R CB -0.327 29.963 30.300 -0.017 0.000 0.863 288 R HN 0.506 nan 8.270 nan 0.000 0.444 289 E N 0.650 120.825 120.200 -0.042 0.000 2.401 289 E HA -0.214 4.144 4.350 0.013 0.000 0.199 289 E C 1.372 177.951 176.600 -0.035 0.000 1.023 289 E CA 0.947 57.330 56.400 -0.030 0.000 0.859 289 E CB -0.018 29.659 29.700 -0.038 0.000 0.780 289 E HN 0.559 nan 8.360 nan 0.000 0.523 290 Q N 0.225 119.996 119.800 -0.048 0.000 2.360 290 Q HA 0.181 4.529 4.340 0.013 0.000 0.202 290 Q C 0.629 176.576 176.000 -0.087 0.000 0.915 290 Q CA -0.120 55.653 55.803 -0.049 0.000 0.943 290 Q CB 0.438 29.159 28.738 -0.028 0.000 1.064 290 Q HN 0.236 nan 8.270 nan 0.000 0.511 291 I N 2.157 122.651 120.570 -0.126 0.000 2.710 291 I HA -0.013 4.165 4.170 0.013 0.000 0.286 291 I C 0.351 176.385 176.117 -0.138 0.000 1.181 291 I CA 0.498 61.671 61.300 -0.213 0.000 1.430 291 I CB 0.601 38.411 38.000 -0.318 0.000 1.367 291 I HN 0.048 nan 8.210 nan 0.000 0.577 292 T N 3.276 117.705 114.554 -0.209 0.000 2.956 292 T HA 0.454 4.812 4.350 0.013 0.000 0.312 292 T C -0.929 173.671 174.700 -0.167 0.000 1.151 292 T CA -0.800 61.258 62.100 -0.069 0.000 1.024 292 T CB 1.002 69.852 68.868 -0.031 0.000 1.140 292 T HN 0.210 nan 8.240 nan 0.000 0.473 293 Y N 2.084 122.345 120.300 -0.065 0.000 2.304 293 Y HA 0.607 5.165 4.550 0.013 0.000 0.328 293 Y C 0.786 176.638 175.900 -0.079 0.000 1.123 293 Y CA -0.556 57.501 58.100 -0.073 0.000 1.218 293 Y CB 1.329 39.775 38.460 -0.022 0.000 1.207 293 Y HN 0.798 nan 8.280 nan 0.000 0.495 294 V N -0.834 119.078 119.914 -0.003 0.000 3.181 294 V HA 0.951 5.079 4.120 0.013 0.000 0.308 294 V C 0.074 176.226 176.094 0.098 0.000 1.214 294 V CA -1.728 60.575 62.300 0.004 0.000 1.053 294 V CB 1.042 32.813 31.823 -0.086 0.000 1.069 294 V HN 1.064 nan 8.190 nan 0.000 0.441 295 A N 1.189 124.086 122.820 0.129 0.000 2.603 295 A HA 0.103 4.431 4.320 0.013 0.000 0.228 295 A C 0.084 177.813 177.584 0.242 0.000 1.118 295 A CA 1.488 53.618 52.037 0.154 0.000 0.921 295 A CB -0.601 18.477 19.000 0.130 0.000 0.938 295 A HN 1.172 nan 8.150 nan 0.000 0.475 296 D N -0.048 120.427 120.400 0.126 0.000 2.228 296 D HA 0.587 5.235 4.640 0.013 0.000 0.247 296 D C -0.342 175.914 176.300 -0.073 0.000 0.995 296 D CA -0.499 53.545 54.000 0.074 0.000 0.903 296 D CB 1.012 41.827 40.800 0.026 0.000 1.205 296 D HN 0.502 nan 8.370 nan 0.000 0.459 297 R N 2.181 122.548 120.500 -0.222 0.000 2.338 297 R HA 0.539 4.887 4.340 0.013 0.000 0.317 297 R C -2.358 173.666 176.300 -0.461 0.000 0.968 297 R CA -1.736 54.211 56.100 -0.255 0.000 0.849 297 R CB 0.426 30.622 30.300 -0.174 0.000 1.128 297 R HN 0.119 nan 8.270 nan 0.000 0.448 298 P HA -0.043 nan 4.420 nan 0.000 0.264 298 P C 0.369 177.571 177.300 -0.162 0.000 1.173 298 P CA 0.990 63.970 63.100 -0.199 0.000 0.761 298 P CB 0.460 32.099 31.700 -0.101 0.000 0.794 299 G N 2.462 111.205 108.800 -0.096 0.000 2.293 299 G HA2 -0.215 3.753 3.960 0.013 0.000 0.271 299 G HA3 -0.215 3.753 3.960 0.013 0.000 0.271 299 G C 0.048 175.018 174.900 0.117 0.000 0.857 299 G CA 0.120 45.237 45.100 0.029 0.000 1.221 299 G HN 0.812 nan 8.290 nan 0.000 0.445 300 H N -0.899 118.162 119.070 -0.015 0.000 2.463 300 H HA 0.635 5.199 4.556 0.013 0.000 0.332 300 H C -0.124 175.183 175.328 -0.034 0.000 1.127 300 H CA -2.256 53.777 56.048 -0.025 0.000 1.238 300 H CB 0.813 30.545 29.762 -0.049 0.000 1.478 300 H HN 0.073 nan 8.280 nan 0.000 0.499 301 D N 1.954 122.360 120.400 0.010 0.000 2.487 301 D HA 0.006 4.654 4.640 0.013 0.000 0.243 301 D C 1.107 177.206 176.300 -0.335 0.000 1.154 301 D CA 0.012 53.952 54.000 -0.101 0.000 0.876 301 D CB 0.975 41.753 40.800 -0.036 0.000 1.161 301 D HN 0.537 nan 8.370 nan 0.000 0.478 302 R N 1.996 122.362 120.500 -0.222 0.000 2.161 302 R HA 0.045 4.393 4.340 0.013 0.000 0.213 302 R C 0.824 177.039 176.300 -0.142 0.000 1.055 302 R CA 0.346 56.320 56.100 -0.210 0.000 0.996 302 R CB 0.464 30.711 30.300 -0.088 0.000 0.901 302 R HN 0.351 nan 8.270 nan 0.000 0.456 303 R N 0.193 120.589 120.500 -0.174 0.000 2.522 303 R HA 0.198 4.546 4.340 0.013 0.000 0.273 303 R C -2.013 174.231 176.300 -0.093 0.000 1.133 303 R CA -0.456 55.547 56.100 -0.162 0.000 0.969 303 R CB 1.145 31.387 30.300 -0.096 0.000 1.235 303 R HN -0.196 nan 8.270 nan 0.000 0.433 304 Y N 1.697 121.917 120.300 -0.134 0.000 2.364 304 Y HA 0.799 5.357 4.550 0.013 0.000 0.340 304 Y C -0.243 175.510 175.900 -0.245 0.000 0.975 304 Y CA -1.224 56.788 58.100 -0.146 0.000 1.089 304 Y CB 2.512 41.020 38.460 0.080 0.000 1.192 304 Y HN 0.736 nan 8.280 nan 0.000 0.454 305 A N 4.151 126.819 122.820 -0.254 0.000 2.491 305 A HA 0.718 5.046 4.320 0.013 0.000 0.293 305 A C -1.528 175.964 177.584 -0.154 0.000 1.047 305 A CA -0.492 51.441 52.037 -0.172 0.000 0.735 305 A CB 0.820 19.694 19.000 -0.211 0.000 1.281 305 A HN 0.676 nan 8.150 nan 0.000 0.398 306 I N 1.832 122.407 120.570 0.009 0.000 2.412 306 I HA 0.288 4.466 4.170 0.013 0.000 0.296 306 I C -0.715 175.410 176.117 0.014 0.000 0.987 306 I CA -0.505 60.841 61.300 0.077 0.000 1.180 306 I CB 1.872 39.961 38.000 0.148 0.000 1.340 306 I HN 0.683 nan 8.210 nan 0.000 0.455 307 D N 5.996 126.401 120.400 0.009 0.000 2.396 307 D HA 0.316 4.964 4.640 0.013 0.000 0.225 307 D C 0.181 176.495 176.300 0.023 0.000 1.121 307 D CA -0.244 53.740 54.000 -0.026 0.000 0.853 307 D CB 1.586 42.370 40.800 -0.028 0.000 1.043 307 D HN 0.593 nan 8.370 nan 0.000 0.500 308 A N 3.088 125.914 122.820 0.010 0.000 2.532 308 A HA 0.394 4.722 4.320 0.013 0.000 0.273 308 A C 1.740 179.415 177.584 0.152 0.000 1.342 308 A CA 0.185 52.311 52.037 0.148 0.000 0.929 308 A CB -0.061 19.141 19.000 0.336 0.000 1.051 308 A HN 0.592 nan 8.150 nan 0.000 0.521 309 G N 0.637 109.478 108.800 0.068 0.000 2.418 309 G HA2 -0.265 3.703 3.960 0.013 0.000 0.217 309 G HA3 -0.265 3.703 3.960 0.013 0.000 0.217 309 G C 1.555 176.531 174.900 0.127 0.000 1.158 309 G CA 1.150 46.297 45.100 0.079 0.000 0.771 309 G HN 0.580 nan 8.290 nan 0.000 0.545 310 K N 0.088 120.572 120.400 0.139 0.000 2.032 310 K HA 0.001 4.329 4.320 0.013 0.000 0.209 310 K C 2.359 179.104 176.600 0.243 0.000 1.048 310 K CA 1.259 57.649 56.287 0.172 0.000 0.927 310 K CB -0.284 32.313 32.500 0.162 0.000 0.712 310 K HN 0.342 nan 8.250 nan 0.000 0.441 311 I N 0.482 121.223 120.570 0.285 0.000 2.394 311 I HA -0.245 3.933 4.170 0.013 0.000 0.251 311 I C 2.267 178.515 176.117 0.217 0.000 1.136 311 I CA 1.151 62.591 61.300 0.233 0.000 1.425 311 I CB -0.126 37.989 38.000 0.192 0.000 1.079 311 I HN 0.284 nan 8.210 nan 0.000 0.425 312 S N 0.888 116.738 115.700 0.250 0.000 2.338 312 S HA -0.206 4.272 4.470 0.013 0.000 0.218 312 S C 2.202 176.881 174.600 0.132 0.000 1.032 312 S CA 1.243 59.562 58.200 0.198 0.000 0.999 312 S CB -0.247 63.067 63.200 0.189 0.000 0.905 312 S HN 0.429 nan 8.310 nan 0.000 0.439 313 R N 0.437 121.011 120.500 0.123 0.000 2.083 313 R HA -0.067 4.281 4.340 0.013 0.000 0.237 313 R C 2.467 178.823 176.300 0.094 0.000 1.137 313 R CA 2.019 58.176 56.100 0.095 0.000 0.951 313 R CB -0.264 30.089 30.300 0.089 0.000 0.851 313 R HN 0.584 nan 8.270 nan 0.000 0.434 314 E N -0.401 119.871 120.200 0.120 0.000 2.190 314 E HA 0.000 4.358 4.350 0.013 0.000 0.191 314 E C 1.551 178.196 176.600 0.076 0.000 0.978 314 E CA 0.626 57.095 56.400 0.116 0.000 0.839 314 E CB 0.378 30.191 29.700 0.188 0.000 0.787 314 E HN 0.258 nan 8.360 nan 0.000 0.473 315 L N -1.217 120.037 121.223 0.051 0.000 2.781 315 L HA 0.321 4.669 4.340 0.013 0.000 0.245 315 L C 0.955 177.863 176.870 0.065 0.000 1.118 315 L CA 0.158 55.005 54.840 0.011 0.000 0.918 315 L CB 0.835 42.828 42.059 -0.110 0.000 1.246 315 L HN 0.186 nan 8.230 nan 0.000 0.526 316 G N 0.461 109.317 108.800 0.093 0.000 2.225 316 G HA2 -0.306 3.662 3.960 0.013 0.000 0.264 316 G HA3 -0.306 3.662 3.960 0.013 0.000 0.264 316 G C -0.496 174.475 174.900 0.117 0.000 1.060 316 G CA 0.045 45.197 45.100 0.086 0.000 0.833 316 G HN 0.388 nan 8.290 nan 0.000 0.498 317 W N 0.719 122.018 121.300 -0.003 0.000 2.520 317 W HA 0.756 5.425 4.660 0.014 0.000 0.323 317 W C -0.034 176.495 176.519 0.016 0.000 1.062 317 W CA -0.931 56.411 57.345 -0.004 0.000 1.215 317 W CB 1.054 30.502 29.460 -0.020 0.000 1.340 317 W HN 0.081 nan 8.180 nan 0.000 0.516 318 K N 5.876 125.504 120.400 -1.286 0.000 2.527 318 K HA 0.360 4.688 4.320 0.013 0.000 0.260 318 K C -2.612 172.945 176.600 -1.738 0.000 0.937 318 K CA -1.860 53.602 56.287 -1.376 0.000 0.826 318 K CB 2.360 34.472 32.500 -0.646 0.000 1.359 318 K HN 0.143 nan 8.250 nan 0.000 0.434 319 P HA 0.089 nan 4.420 nan 0.000 0.269 319 P C 0.150 177.204 177.300 -0.410 0.000 1.215 319 P CA -0.160 62.544 63.100 -0.660 0.000 0.780 319 P CB 0.615 32.140 31.700 -0.292 0.000 0.898 320 L N -0.433 120.674 121.223 -0.193 0.000 2.354 320 L HA 0.110 4.458 4.340 0.013 0.000 0.212 320 L C 1.165 177.978 176.870 -0.094 0.000 1.091 320 L CA 0.670 55.428 54.840 -0.136 0.000 0.828 320 L CB -0.243 41.774 42.059 -0.069 0.000 0.973 320 L HN 0.361 nan 8.230 nan 0.000 0.461 321 E N 0.790 120.956 120.200 -0.056 0.000 2.280 321 E HA 0.331 4.689 4.350 0.013 0.000 0.261 321 E C -0.083 176.517 176.600 0.000 0.000 1.088 321 E CA -0.066 56.296 56.400 -0.063 0.000 0.915 321 E CB 1.432 31.049 29.700 -0.138 0.000 1.141 321 E HN 0.020 nan 8.360 nan 0.000 0.433 322 T N -2.725 111.842 114.554 0.021 0.000 2.926 322 T HA 0.311 4.669 4.350 0.013 0.000 0.289 322 T C 0.756 175.564 174.700 0.179 0.000 1.054 322 T CA -0.762 61.399 62.100 0.102 0.000 1.015 322 T CB 0.659 69.566 68.868 0.064 0.000 1.167 322 T HN 0.322 nan 8.240 nan 0.000 0.526 323 F N 1.519 121.538 119.950 0.116 0.000 2.126 323 F HA -0.038 4.497 4.527 0.013 0.000 0.299 323 F C 2.043 177.872 175.800 0.048 0.000 1.096 323 F CA 1.815 59.882 58.000 0.113 0.000 1.255 323 F CB -0.506 38.527 39.000 0.053 0.000 0.997 323 F HN 0.692 nan 8.300 nan 0.000 0.479 324 E N 0.214 120.432 120.200 0.030 0.000 2.038 324 E HA -0.209 4.149 4.350 0.013 0.000 0.195 324 E C 2.560 179.074 176.600 -0.142 0.000 1.000 324 E CA 2.009 58.363 56.400 -0.077 0.000 0.803 324 E CB -0.871 28.838 29.700 0.016 0.000 0.750 324 E HN 0.484 nan 8.360 nan 0.000 0.448 325 S N -0.329 115.310 115.700 -0.102 0.000 2.383 325 S HA -0.045 4.433 4.470 0.013 0.000 0.227 325 S C 2.236 176.699 174.600 -0.227 0.000 1.026 325 S CA 1.006 59.123 58.200 -0.137 0.000 0.981 325 S CB -0.787 62.343 63.200 -0.116 0.000 0.818 325 S HN 0.302 nan 8.310 nan 0.000 0.472 326 G N 2.012 110.662 108.800 -0.251 0.000 2.402 326 G HA2 -0.033 3.935 3.960 0.013 0.000 0.216 326 G HA3 -0.033 3.935 3.960 0.013 0.000 0.216 326 G C 1.410 176.237 174.900 -0.120 0.000 1.162 326 G CA 0.772 45.639 45.100 -0.387 0.000 0.777 326 G HN 0.438 nan 8.290 nan 0.000 0.539 327 I N 0.972 121.412 120.570 -0.217 0.000 2.286 327 I HA -0.099 4.079 4.170 0.013 0.000 0.248 327 I C 2.689 178.727 176.117 -0.131 0.000 1.115 327 I CA 1.105 62.243 61.300 -0.270 0.000 1.392 327 I CB -0.667 36.867 38.000 -0.776 0.000 1.065 327 I HN 0.234 nan 8.210 nan 0.000 0.418 328 R N 1.283 121.693 120.500 -0.150 0.000 2.080 328 R HA -0.203 4.145 4.340 0.013 0.000 0.236 328 R C 2.269 178.550 176.300 -0.032 0.000 1.137 328 R CA 1.657 57.706 56.100 -0.085 0.000 0.943 328 R CB -0.088 30.160 30.300 -0.087 0.000 0.846 328 R HN 0.254 nan 8.270 nan 0.000 0.431 329 K N -0.558 119.806 120.400 -0.059 0.000 2.103 329 K HA -0.111 4.217 4.320 0.013 0.000 0.207 329 K C 2.061 178.744 176.600 0.139 0.000 1.048 329 K CA 2.080 58.369 56.287 0.002 0.000 0.930 329 K CB -0.134 32.306 32.500 -0.101 0.000 0.716 329 K HN 0.305 nan 8.250 nan 0.000 0.444 330 T N 1.123 115.790 114.554 0.189 0.000 2.708 330 T HA -0.118 4.240 4.350 0.013 0.000 0.266 330 T C 2.081 177.010 174.700 0.382 0.000 1.037 330 T CA 1.350 63.656 62.100 0.345 0.000 1.146 330 T CB -0.298 68.811 68.868 0.403 0.000 0.865 330 T HN -0.053 nan 8.240 nan 0.000 0.435 331 V N 1.811 121.845 119.914 0.200 0.000 2.332 331 V HA -0.214 3.914 4.120 0.013 0.000 0.248 331 V C 2.516 178.697 176.094 0.144 0.000 1.055 331 V CA 1.771 64.156 62.300 0.142 0.000 1.038 331 V CB -0.708 31.122 31.823 0.011 0.000 0.651 331 V HN 0.571 nan 8.190 nan 0.000 0.450 332 E N -1.270 118.993 120.200 0.105 0.000 2.085 332 E HA -0.294 4.064 4.350 0.013 0.000 0.194 332 E C 1.940 178.577 176.600 0.063 0.000 0.994 332 E CA 1.724 58.160 56.400 0.060 0.000 0.801 332 E CB -0.265 29.460 29.700 0.042 0.000 0.743 332 E HN 0.769 nan 8.360 nan 0.000 0.453 333 W N 0.592 121.858 121.300 -0.057 0.000 2.355 333 W HA -0.227 4.441 4.660 0.013 0.000 0.309 333 W C 1.729 178.071 176.519 -0.296 0.000 1.206 333 W CA 1.536 58.757 57.345 -0.206 0.000 1.284 333 W CB -0.376 28.908 29.460 -0.293 0.000 1.145 333 W HN 0.058 nan 8.180 nan 0.000 0.502 334 Y N 0.044 120.411 120.300 0.111 0.000 2.224 334 Y HA -0.226 4.331 4.550 0.013 0.000 0.289 334 Y C 2.416 178.223 175.900 -0.154 0.000 1.146 334 Y CA 1.816 59.903 58.100 -0.022 0.000 1.182 334 Y CB -0.930 37.585 38.460 0.093 0.000 0.983 334 Y HN -0.116 nan 8.280 nan 0.000 0.524 335 L N -1.078 120.146 121.223 0.001 0.000 2.083 335 L HA -0.213 4.135 4.340 0.013 0.000 0.209 335 L C 2.351 179.133 176.870 -0.147 0.000 1.083 335 L CA 1.192 55.998 54.840 -0.057 0.000 0.752 335 L CB -0.568 41.468 42.059 -0.038 0.000 0.899 335 L HN 0.196 nan 8.230 nan 0.000 0.433 336 A N -1.458 121.211 122.820 -0.252 0.000 2.275 336 A HA 0.060 4.388 4.320 0.013 0.000 0.212 336 A C 0.990 178.294 177.584 -0.467 0.000 1.201 336 A CA 0.236 52.087 52.037 -0.311 0.000 0.843 336 A CB -0.112 18.711 19.000 -0.295 0.000 0.873 336 A HN 0.372 nan 8.150 nan 0.000 0.492 337 N N -0.214 118.114 118.700 -0.621 0.000 2.599 337 N HA 0.059 4.807 4.740 0.013 0.000 0.309 337 N C 0.201 175.505 175.510 -0.344 0.000 1.743 337 N CA 0.145 52.775 53.050 -0.700 0.000 0.918 337 N CB 0.760 38.269 38.487 -1.630 0.000 1.339 337 N HN 0.194 nan 8.380 nan 0.000 0.493 338 T N 0.370 114.809 114.554 -0.191 0.000 2.720 338 T HA -0.234 4.124 4.350 0.013 0.000 0.268 338 T C 1.867 176.540 174.700 -0.044 0.000 1.037 338 T CA 1.350 63.403 62.100 -0.079 0.000 1.144 338 T CB 0.138 68.968 68.868 -0.064 0.000 0.864 338 T HN 0.420 nan 8.240 nan 0.000 0.444 339 Q N -0.561 119.208 119.800 -0.051 0.000 2.030 339 Q HA -0.209 4.139 4.340 0.013 0.000 0.204 339 Q C 2.156 178.168 176.000 0.020 0.000 0.986 339 Q CA 1.964 57.758 55.803 -0.016 0.000 0.843 339 Q CB -0.367 28.365 28.738 -0.010 0.000 0.904 339 Q HN 0.711 nan 8.270 nan 0.000 0.420 340 W N 0.224 121.442 121.300 -0.137 0.000 2.335 340 W HA -0.229 4.439 4.660 0.013 0.000 0.311 340 W C 1.924 178.386 176.519 -0.096 0.000 1.213 340 W CA 1.806 59.102 57.345 -0.082 0.000 1.274 340 W CB -0.380 29.032 29.460 -0.080 0.000 1.148 340 W HN 0.019 nan 8.180 nan 0.000 0.498 341 V N 1.510 121.524 119.914 0.166 0.000 2.295 341 V HA -0.372 3.756 4.120 0.013 0.000 0.246 341 V C 2.164 178.153 176.094 -0.175 0.000 1.049 341 V CA 2.329 64.644 62.300 0.025 0.000 1.024 341 V CB -1.067 30.857 31.823 0.168 0.000 0.648 341 V HN 0.240 nan 8.190 nan 0.000 0.447 342 N N 0.632 119.267 118.700 -0.108 0.000 2.244 342 N HA -0.114 4.634 4.740 0.013 0.000 0.183 342 N C 1.628 177.053 175.510 -0.141 0.000 1.016 342 N CA 1.125 54.113 53.050 -0.104 0.000 0.866 342 N CB -0.539 37.913 38.487 -0.058 0.000 0.980 342 N HN 0.475 nan 8.380 nan 0.000 0.430 343 N N 0.365 118.952 118.700 -0.188 0.000 2.244 343 N HA -0.055 4.693 4.740 0.013 0.000 0.183 343 N C 1.760 177.148 175.510 -0.205 0.000 1.016 343 N CA 0.436 53.392 53.050 -0.156 0.000 0.866 343 N CB -0.189 38.213 38.487 -0.142 0.000 0.980 343 N HN 0.069 nan 8.380 nan 0.000 0.430 344 V N 1.578 121.160 119.914 -0.554 0.000 2.283 344 V HA -0.143 3.985 4.120 0.013 0.000 0.243 344 V C 2.155 178.022 176.094 -0.379 0.000 1.039 344 V CA 1.357 63.142 62.300 -0.858 0.000 1.016 344 V CB -0.346 30.645 31.823 -1.386 0.000 0.650 344 V HN 0.243 nan 8.190 nan 0.000 0.449 345 K N 1.008 121.241 120.400 -0.279 0.000 2.103 345 K HA -0.165 4.163 4.320 0.013 0.000 0.207 345 K C 2.278 178.848 176.600 -0.049 0.000 1.048 345 K CA 1.836 58.044 56.287 -0.132 0.000 0.930 345 K CB -0.317 32.123 32.500 -0.101 0.000 0.716 345 K HN 0.630 nan 8.250 nan 0.000 0.444 346 S N -1.074 114.604 115.700 -0.036 0.000 2.501 346 S HA 0.088 4.566 4.470 0.013 0.000 0.220 346 S C 1.520 176.147 174.600 0.044 0.000 0.997 346 S CA 0.642 58.843 58.200 0.002 0.000 0.919 346 S CB 0.444 63.639 63.200 -0.008 0.000 0.778 346 S HN 0.457 nan 8.310 nan 0.000 0.523 347 G N 0.875 109.748 108.800 0.122 0.000 2.217 347 G HA2 -0.271 3.697 3.960 0.013 0.000 0.246 347 G HA3 -0.271 3.697 3.960 0.013 0.000 0.246 347 G C 1.153 176.082 174.900 0.050 0.000 0.990 347 G CA 0.282 45.473 45.100 0.151 0.000 0.627 347 G HN 1.294 nan 8.290 nan 0.000 0.522 348 A N 0.393 123.252 122.820 0.065 0.000 2.042 348 A HA 0.042 4.370 4.320 0.013 0.000 0.222 348 A C 2.001 179.594 177.584 0.015 0.000 1.167 348 A CA 2.358 54.409 52.037 0.024 0.000 0.649 348 A CB -0.854 18.159 19.000 0.021 0.000 0.809 348 A HN 1.770 nan 8.150 nan 0.000 0.457 349 Y N -0.866 119.370 120.300 -0.108 0.000 2.403 349 Y HA -0.049 4.509 4.550 0.014 0.000 0.291 349 Y C 1.609 177.465 175.900 -0.074 0.000 1.143 349 Y CA 1.110 59.140 58.100 -0.116 0.000 1.257 349 Y CB -0.392 37.938 38.460 -0.216 0.000 0.984 349 Y HN 0.363 nan 8.280 nan 0.000 0.550 350 Q N 0.757 120.094 119.800 -0.771 0.000 2.259 350 Q HA 0.137 4.485 4.340 0.013 0.000 0.228 350 Q C 0.359 176.228 176.000 -0.219 0.000 0.909 350 Q CA 0.198 55.635 55.803 -0.612 0.000 0.948 350 Q CB 0.118 28.480 28.738 -0.626 0.000 1.041 350 Q HN 0.442 nan 8.270 nan 0.000 0.445 351 S N -0.356 115.303 115.700 -0.068 0.000 2.663 351 S HA 0.131 4.609 4.470 0.013 0.000 0.243 351 S C -0.971 173.862 174.600 0.388 0.000 1.009 351 S CA -0.521 57.778 58.200 0.165 0.000 0.988 351 S CB 0.219 63.473 63.200 0.090 0.000 0.896 351 S HN 0.461 nan 8.310 nan 0.000 0.502 352 W N 0.000 121.249 121.300 -0.084 0.000 2.388 352 W HA 0.000 4.666 4.660 0.010 0.000 0.303 352 W CA 0.000 57.302 57.345 -0.072 0.000 1.226 352 W CB 0.000 29.423 29.460 -0.062 0.000 1.126 352 W HN 0.000 nan 8.180 nan 0.000 0.535