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_D 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 5.332 125.764 120.400 0.054 0.000 2.234 2 K HA 0.670 4.990 4.320 -0.000 0.000 0.277 2 K C -1.498 175.100 176.600 -0.003 0.000 1.038 2 K CA -0.380 55.928 56.287 0.036 0.000 0.888 2 K CB 0.836 33.373 32.500 0.061 0.000 1.091 2 K HN 0.683 nan 8.250 nan 0.000 0.467 3 I N 5.960 126.508 120.570 -0.037 0.000 2.354 3 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 3 I C -0.436 175.591 176.117 -0.150 0.000 0.989 3 I CA -0.965 60.284 61.300 -0.085 0.000 1.188 3 I CB 1.492 39.461 38.000 -0.052 0.000 1.342 3 I HN 0.516 nan 8.210 nan 0.000 0.457 4 L N 7.899 128.988 121.223 -0.223 0.000 2.264 4 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 4 L C -0.838 175.883 176.870 -0.247 0.000 1.044 4 L CA -0.238 54.416 54.840 -0.309 0.000 0.807 4 L CB 0.610 42.370 42.059 -0.498 0.000 1.192 4 L HN 0.525 nan 8.230 nan 0.000 0.425 5 I N 4.104 124.555 120.570 -0.199 0.000 2.465 5 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 5 I C 0.041 176.100 176.117 -0.097 0.000 1.014 5 I CA -0.562 60.651 61.300 -0.144 0.000 1.093 5 I CB 2.261 40.198 38.000 -0.105 0.000 1.267 5 I HN 0.570 nan 8.210 nan 0.000 0.431 6 T N 0.848 115.369 114.554 -0.056 0.000 2.867 6 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 6 T C 0.808 175.508 174.700 0.000 0.000 1.000 6 T CA -0.001 62.108 62.100 0.016 0.000 1.042 6 T CB 1.671 70.628 68.868 0.148 0.000 0.973 6 T HN 1.087 nan 8.240 nan 0.000 0.465 7 G N 1.204 110.017 108.800 0.022 0.000 2.176 7 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.252 7 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.252 7 G C 0.991 175.884 174.900 -0.011 0.000 1.024 7 G CA 0.167 45.267 45.100 -0.000 0.000 0.755 7 G HN 1.444 nan 8.290 nan 0.000 0.507 8 G N -0.205 108.611 108.800 0.026 0.000 2.509 8 G HA2 0.272 4.232 3.960 -0.000 0.000 0.218 8 G HA3 0.272 4.232 3.960 -0.000 0.000 0.218 8 G C 1.563 176.476 174.900 0.021 0.000 1.124 8 G CA 1.738 46.852 45.100 0.024 0.000 0.776 8 G HN 1.608 nan 8.290 nan 0.000 0.547 9 A N 0.090 122.940 122.820 0.051 0.000 2.275 9 A HA 0.586 4.906 4.320 -0.000 0.000 0.212 9 A C 1.501 179.113 177.584 0.046 0.000 1.201 9 A CA 0.650 52.705 52.037 0.030 0.000 0.843 9 A CB -0.087 18.933 19.000 0.032 0.000 0.873 9 A HN 0.469 nan 8.150 nan 0.000 0.492 10 G N -1.887 106.923 108.800 0.016 0.000 2.563 10 G HA2 0.349 4.309 3.960 -0.000 0.000 0.283 10 G HA3 0.349 4.309 3.960 -0.000 0.000 0.283 10 G C 0.643 175.597 174.900 0.090 0.000 1.309 10 G CA -0.164 44.956 45.100 0.033 0.000 1.022 10 G HN 0.128 nan 8.290 nan 0.000 0.501 11 F N 0.116 120.048 119.950 -0.030 0.000 2.000 11 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 11 F C 2.483 178.215 175.800 -0.114 0.000 1.159 11 F CA 1.802 59.792 58.000 -0.016 0.000 1.183 11 F CB -0.595 38.408 39.000 0.005 0.000 0.959 11 F HN 0.236 nan 8.300 nan 0.000 0.490 12 I N 0.176 120.452 120.570 -0.489 0.000 2.252 12 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 12 I C 2.762 178.642 176.117 -0.396 0.000 1.102 12 I CA 1.293 62.233 61.300 -0.600 0.000 1.385 12 I CB -1.441 36.324 38.000 -0.391 0.000 1.064 12 I HN 0.360 nan 8.210 nan 0.000 0.414 13 G N 1.005 109.653 108.800 -0.254 0.000 2.469 13 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 13 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 13 G C 1.817 176.602 174.900 -0.193 0.000 1.150 13 G CA 1.287 46.268 45.100 -0.199 0.000 0.763 13 G HN 0.518 nan 8.290 nan 0.000 0.561 14 S N 1.152 116.734 115.700 -0.196 0.000 2.399 14 S HA 0.147 4.617 4.470 -0.000 0.000 0.231 14 S C 2.577 176.999 174.600 -0.296 0.000 1.022 14 S CA 1.474 59.531 58.200 -0.238 0.000 0.983 14 S CB -0.436 62.596 63.200 -0.280 0.000 0.803 14 S HN 0.628 nan 8.310 nan 0.000 0.480 15 A N 1.366 123.981 122.820 -0.342 0.000 1.969 15 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 15 A C 2.377 179.818 177.584 -0.239 0.000 1.169 15 A CA 1.470 53.309 52.037 -0.331 0.000 0.635 15 A CB -0.967 17.769 19.000 -0.440 0.000 0.810 15 A HN 0.445 nan 8.150 nan 0.000 0.445 16 V N -0.489 119.280 119.914 -0.241 0.000 2.270 16 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 16 V C 2.586 178.628 176.094 -0.086 0.000 1.043 16 V CA 1.927 64.128 62.300 -0.165 0.000 1.014 16 V CB -0.777 30.924 31.823 -0.203 0.000 0.645 16 V HN 0.365 nan 8.190 nan 0.000 0.447 17 V N 0.057 119.907 119.914 -0.107 0.000 2.255 17 V HA -0.313 3.806 4.120 -0.000 0.000 0.247 17 V C 2.595 178.625 176.094 -0.107 0.000 1.051 17 V CA 2.326 64.581 62.300 -0.075 0.000 1.018 17 V CB -0.849 30.932 31.823 -0.070 0.000 0.641 17 V HN 0.465 nan 8.190 nan 0.000 0.445 18 R N -0.789 119.621 120.500 -0.150 0.000 2.103 18 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 18 R C 2.335 178.583 176.300 -0.087 0.000 1.142 18 R CA 2.098 58.112 56.100 -0.143 0.000 0.960 18 R CB -0.610 29.591 30.300 -0.166 0.000 0.858 18 R HN 0.699 nan 8.270 nan 0.000 0.439 19 H N 0.716 119.689 119.070 -0.161 0.000 2.353 19 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 19 H C 1.844 177.063 175.328 -0.183 0.000 1.090 19 H CA 1.708 57.661 56.048 -0.158 0.000 1.327 19 H CB -0.095 29.567 29.762 -0.167 0.000 1.383 19 H HN 0.100 nan 8.280 nan 0.000 0.508 20 I N -0.042 120.378 120.570 -0.250 0.000 2.315 20 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 20 I C 1.708 177.692 176.117 -0.222 0.000 1.117 20 I CA 0.588 61.708 61.300 -0.300 0.000 1.404 20 I CB -0.094 37.847 38.000 -0.098 0.000 1.071 20 I HN 0.316 nan 8.210 nan 0.000 0.419 21 I N 0.809 121.291 120.570 -0.147 0.000 2.333 21 I HA -0.178 3.991 4.170 -0.000 0.000 0.246 21 I C 2.312 178.356 176.117 -0.122 0.000 1.106 21 I CA 1.565 62.804 61.300 -0.102 0.000 1.411 21 I CB -1.020 36.932 38.000 -0.080 0.000 1.082 21 I HN 0.234 nan 8.210 nan 0.000 0.420 22 K N 0.829 121.140 120.400 -0.148 0.000 2.167 22 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 22 K C 0.806 177.311 176.600 -0.158 0.000 1.052 22 K CA 0.841 57.054 56.287 -0.124 0.000 0.956 22 K CB 0.109 32.556 32.500 -0.088 0.000 0.735 22 K HN 0.330 nan 8.250 nan 0.000 0.451 23 N N 0.599 119.125 118.700 -0.290 0.000 2.238 23 N HA 0.018 4.757 4.740 -0.000 0.000 0.235 23 N C -0.281 175.027 175.510 -0.336 0.000 1.209 23 N CA 0.185 53.052 53.050 -0.305 0.000 0.879 23 N CB 1.390 39.673 38.487 -0.339 0.000 1.136 23 N HN 0.172 nan 8.380 nan 0.000 0.517 24 T N -2.760 111.614 114.554 -0.301 0.000 2.812 24 T HA 0.362 4.712 4.350 -0.000 0.000 0.294 24 T C 0.286 174.925 174.700 -0.101 0.000 1.159 24 T CA -0.512 61.457 62.100 -0.219 0.000 1.008 24 T CB 1.778 70.444 68.868 -0.337 0.000 1.289 24 T HN -0.247 nan 8.240 nan 0.000 0.514 25 Q N 0.100 119.878 119.800 -0.036 0.000 2.408 25 Q HA 0.291 4.631 4.340 -0.000 0.000 0.205 25 Q C -0.026 175.983 176.000 0.014 0.000 0.919 25 Q CA 0.126 55.927 55.803 -0.004 0.000 0.932 25 Q CB 0.054 28.802 28.738 0.016 0.000 1.058 25 Q HN 0.593 nan 8.270 nan 0.000 0.517 26 D N 0.668 121.085 120.400 0.028 0.000 2.361 26 D HA 0.098 4.738 4.640 -0.000 0.000 0.239 26 D C -0.049 176.269 176.300 0.030 0.000 1.200 26 D CA 0.492 54.522 54.000 0.049 0.000 0.915 26 D CB 0.963 41.825 40.800 0.104 0.000 1.170 26 D HN -0.047 nan 8.370 nan 0.000 0.444 27 T N -1.146 113.430 114.554 0.038 0.000 2.942 27 T HA 0.575 4.924 4.350 -0.000 0.000 0.289 27 T C -1.193 173.522 174.700 0.025 0.000 1.044 27 T CA -0.720 61.404 62.100 0.039 0.000 1.023 27 T CB 1.336 70.232 68.868 0.047 0.000 1.123 27 T HN 0.138 nan 8.240 nan 0.000 0.512 28 V N 3.242 123.169 119.914 0.023 0.000 2.932 28 V HA 0.831 4.951 4.120 -0.000 0.000 0.307 28 V C -1.412 174.595 176.094 -0.145 0.000 1.147 28 V CA -0.624 61.660 62.300 -0.027 0.000 0.951 28 V CB 1.857 33.705 31.823 0.042 0.000 1.031 28 V HN 0.820 nan 8.190 nan 0.000 0.426 29 V N 5.886 125.639 119.914 -0.269 0.000 2.378 29 V HA 0.641 4.761 4.120 -0.000 0.000 0.288 29 V C -0.586 175.295 176.094 -0.355 0.000 1.016 29 V CA -0.379 61.626 62.300 -0.492 0.000 0.840 29 V CB 1.538 32.827 31.823 -0.891 0.000 0.994 29 V HN 1.098 nan 8.190 nan 0.000 0.431 30 N N 6.822 125.352 118.700 -0.284 0.000 2.457 30 N HA 0.432 5.172 4.740 -0.000 0.000 0.250 30 N C -0.854 174.610 175.510 -0.077 0.000 0.982 30 N CA -0.346 52.671 53.050 -0.055 0.000 0.941 30 N CB 0.898 39.528 38.487 0.237 0.000 1.120 30 N HN 0.688 nan 8.380 nan 0.000 0.505 31 I N 2.520 123.027 120.570 -0.104 0.000 2.312 31 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 31 I C -0.215 175.909 176.117 0.011 0.000 1.008 31 I CA -0.407 60.819 61.300 -0.123 0.000 1.226 31 I CB 0.884 38.812 38.000 -0.121 0.000 1.371 31 I HN 0.424 nan 8.210 nan 0.000 0.468 32 D N 5.896 126.341 120.400 0.075 0.000 2.947 32 D HA 0.119 4.759 4.640 -0.000 0.000 0.224 32 D C 0.030 176.451 176.300 0.201 0.000 1.230 32 D CA -0.491 53.619 54.000 0.182 0.000 0.871 32 D CB 2.241 43.234 40.800 0.322 0.000 1.671 32 D HN 0.638 nan 8.370 nan 0.000 0.507 33 K N 2.867 123.342 120.400 0.126 0.000 2.404 33 K HA 0.211 4.531 4.320 -0.000 0.000 0.194 33 K C 0.532 177.261 176.600 0.216 0.000 1.023 33 K CA -0.049 56.305 56.287 0.111 0.000 1.094 33 K CB 0.001 32.512 32.500 0.018 0.000 0.841 33 K HN 0.494 nan 8.250 nan 0.000 0.523 34 L N 2.822 124.142 121.223 0.161 0.000 3.671 34 L HA -0.224 4.115 4.340 -0.000 0.000 0.609 34 L C 0.226 177.099 176.870 0.005 0.000 1.251 34 L CA 0.472 55.342 54.840 0.049 0.000 0.934 34 L CB -2.454 39.561 42.059 -0.073 0.000 1.496 34 L HN 0.604 nan 8.230 nan 0.000 0.854 35 T N -2.798 111.730 114.554 -0.043 0.000 2.793 35 T HA 0.278 4.628 4.350 -0.000 0.000 0.299 35 T C 1.273 175.892 174.700 -0.134 0.000 1.038 35 T CA 0.297 62.347 62.100 -0.084 0.000 0.948 35 T CB 0.377 69.129 68.868 -0.193 0.000 1.231 35 T HN 0.392 nan 8.240 nan 0.000 0.538 36 Y N -0.700 119.658 120.300 0.097 0.000 2.465 36 Y HA 0.167 4.717 4.550 -0.000 0.000 0.289 36 Y C 2.279 178.325 175.900 0.243 0.000 1.150 36 Y CA 0.464 58.675 58.100 0.186 0.000 1.293 36 Y CB -1.217 37.316 38.460 0.122 0.000 0.977 36 Y HN 0.604 nan 8.280 nan 0.000 0.556 37 A N 1.091 123.304 122.820 -1.012 0.000 2.132 37 A HA 0.340 4.660 4.320 -0.000 0.000 0.213 37 A C 1.667 179.094 177.584 -0.262 0.000 1.154 37 A CA 0.374 51.947 52.037 -0.774 0.000 0.753 37 A CB -0.929 17.538 19.000 -0.889 0.000 0.826 37 A HN 0.514 nan 8.150 nan 0.000 0.469 38 G N -0.114 108.656 108.800 -0.049 0.000 2.415 38 G HA2 0.424 4.383 3.960 -0.000 0.000 0.269 38 G HA3 0.424 4.383 3.960 -0.000 0.000 0.269 38 G C -0.633 174.445 174.900 0.297 0.000 1.209 38 G CA -0.339 44.815 45.100 0.089 0.000 0.835 38 G HN 0.156 nan 8.290 nan 0.000 0.534 39 N N 1.971 120.839 118.700 0.279 0.000 2.594 39 N HA 0.112 4.852 4.740 -0.000 0.000 0.280 39 N C 1.129 176.753 175.510 0.189 0.000 1.156 39 N CA -0.557 52.706 53.050 0.355 0.000 0.831 39 N CB 1.560 40.340 38.487 0.489 0.000 1.379 39 N HN 0.294 nan 8.380 nan 0.000 0.536 40 L N 1.729 122.991 121.223 0.065 0.000 2.265 40 L HA -0.047 4.292 4.340 -0.000 0.000 0.215 40 L C 1.691 178.596 176.870 0.058 0.000 1.117 40 L CA 0.999 55.818 54.840 -0.034 0.000 0.782 40 L CB 0.058 42.046 42.059 -0.118 0.000 0.914 40 L HN 0.543 nan 8.230 nan 0.000 0.441 41 E N -0.306 120.007 120.200 0.189 0.000 2.268 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 41 E C 2.034 178.824 176.600 0.316 0.000 0.995 41 E CA 0.953 57.518 56.400 0.275 0.000 0.836 41 E CB 0.078 30.002 29.700 0.374 0.000 0.763 41 E HN 0.384 nan 8.360 nan 0.000 0.491 42 S N 0.407 116.272 115.700 0.274 0.000 2.561 42 S HA 0.044 4.514 4.470 -0.000 0.000 0.225 42 S C 1.455 175.837 174.600 -0.364 0.000 0.977 42 S CA 0.493 58.617 58.200 -0.126 0.000 0.926 42 S CB 0.185 63.327 63.200 -0.097 0.000 0.769 42 S HN 0.196 nan 8.310 nan 0.000 0.533 43 L N 0.970 122.090 121.223 -0.171 0.000 2.858 43 L HA 0.155 4.494 4.340 -0.000 0.000 0.251 43 L C 2.113 178.872 176.870 -0.184 0.000 1.149 43 L CA 0.117 54.809 54.840 -0.246 0.000 0.955 43 L CB -0.052 41.841 42.059 -0.276 0.000 1.289 43 L HN 0.312 nan 8.230 nan 0.000 0.542 44 S N 0.450 116.112 115.700 -0.063 0.000 2.380 44 S HA -0.243 4.226 4.470 -0.000 0.000 0.229 44 S C 1.163 175.744 174.600 -0.031 0.000 1.043 44 S CA 1.847 60.040 58.200 -0.012 0.000 1.038 44 S CB -0.584 62.659 63.200 0.072 0.000 0.872 44 S HN 0.618 nan 8.310 nan 0.000 0.456 45 D N -0.491 119.889 120.400 -0.034 0.000 2.538 45 D HA 0.419 5.059 4.640 -0.000 0.000 0.234 45 D C 0.479 176.731 176.300 -0.080 0.000 1.191 45 D CA -0.255 53.726 54.000 -0.032 0.000 0.828 45 D CB 0.284 41.087 40.800 0.005 0.000 0.981 45 D HN 0.458 nan 8.370 nan 0.000 0.490 46 I N -0.571 119.911 120.570 -0.146 0.000 5.157 46 I HA -0.040 4.130 4.170 -0.000 0.000 0.350 46 I C 1.570 177.516 176.117 -0.286 0.000 1.233 46 I CA 0.420 61.593 61.300 -0.211 0.000 1.476 46 I CB 0.237 38.059 38.000 -0.298 0.000 1.619 46 I HN 0.080 nan 8.210 nan 0.000 0.557 47 S N -0.162 115.360 115.700 -0.296 0.000 2.500 47 S HA -0.118 4.352 4.470 -0.000 0.000 0.239 47 S C 1.486 176.135 174.600 0.082 0.000 0.989 47 S CA 1.391 59.470 58.200 -0.203 0.000 0.951 47 S CB -0.427 62.722 63.200 -0.085 0.000 0.759 47 S HN 0.538 nan 8.310 nan 0.000 0.523 48 E N 1.108 121.332 120.200 0.040 0.000 2.447 48 E HA 0.184 4.533 4.350 -0.000 0.000 0.195 48 E C 0.426 177.081 176.600 0.091 0.000 1.028 48 E CA -0.169 56.278 56.400 0.079 0.000 0.876 48 E CB 0.317 30.043 29.700 0.044 0.000 0.885 48 E HN 0.459 nan 8.360 nan 0.000 0.500 49 S N 1.830 117.581 115.700 0.084 0.000 2.552 49 S HA -0.052 4.417 4.470 -0.000 0.000 0.289 49 S C 1.138 175.817 174.600 0.132 0.000 1.304 49 S CA -0.217 58.036 58.200 0.088 0.000 1.063 49 S CB 0.306 63.546 63.200 0.067 0.000 0.848 49 S HN 0.380 nan 8.310 nan 0.000 0.499 50 N N 4.688 123.443 118.700 0.092 0.000 2.515 50 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 50 N C 1.012 176.578 175.510 0.094 0.000 1.109 50 N CA 0.235 53.338 53.050 0.089 0.000 0.903 50 N CB -0.030 38.494 38.487 0.061 0.000 0.969 50 N HN 0.571 nan 8.380 nan 0.000 0.450 51 R N -0.591 119.970 120.500 0.101 0.000 2.320 51 R HA 0.075 4.415 4.340 -0.000 0.000 0.211 51 R C -0.676 175.708 176.300 0.141 0.000 0.931 51 R CA 0.003 56.160 56.100 0.094 0.000 1.071 51 R CB 0.040 30.380 30.300 0.066 0.000 1.025 51 R HN 0.282 nan 8.270 nan 0.000 0.495 52 Y N 0.124 120.441 120.300 0.029 0.000 2.425 52 Y HA 0.419 4.969 4.550 -0.000 0.000 0.344 52 Y C -1.253 174.684 175.900 0.061 0.000 0.969 52 Y CA -1.196 56.920 58.100 0.027 0.000 1.052 52 Y CB 1.332 39.803 38.460 0.018 0.000 1.215 52 Y HN -0.180 nan 8.280 nan 0.000 0.451 53 N N 5.204 123.429 118.700 -0.792 0.000 2.260 53 N HA 0.291 5.031 4.740 -0.000 0.000 0.293 53 N C -2.169 172.886 175.510 -0.758 0.000 1.058 53 N CA -0.441 52.264 53.050 -0.576 0.000 0.824 53 N CB 2.332 40.693 38.487 -0.210 0.000 1.551 53 N HN 0.608 nan 8.380 nan 0.000 0.475 54 F N 1.457 121.096 119.950 -0.520 0.000 2.458 54 F HA 0.430 4.957 4.527 -0.000 0.000 0.336 54 F C -0.495 175.258 175.800 -0.079 0.000 1.114 54 F CA -0.513 57.326 58.000 -0.269 0.000 0.987 54 F CB 1.160 40.161 39.000 0.003 0.000 1.130 54 F HN 0.179 nan 8.300 nan 0.000 0.458 55 E N 4.901 124.498 120.200 -1.005 0.000 2.220 55 E HA 0.064 4.413 4.350 -0.000 0.000 0.256 55 E C -1.051 174.950 176.600 -0.999 0.000 0.881 55 E CA -0.399 55.541 56.400 -0.768 0.000 0.766 55 E CB 1.014 30.471 29.700 -0.406 0.000 1.187 55 E HN 0.747 nan 8.360 nan 0.000 0.419 56 H N 2.523 121.054 119.070 -0.898 0.000 3.205 56 H HA 0.426 4.981 4.556 -0.000 0.000 0.262 56 H C -1.043 174.195 175.328 -0.151 0.000 1.333 56 H CA -0.056 55.752 56.048 -0.401 0.000 1.499 56 H CB 0.076 29.889 29.762 0.085 0.000 1.609 56 H HN 0.524 nan 8.280 nan 0.000 0.498 57 A N 4.444 127.098 122.820 -0.277 0.000 2.609 57 A HA 0.227 4.547 4.320 -0.000 0.000 0.291 57 A C -1.306 176.198 177.584 -0.133 0.000 1.096 57 A CA -0.965 50.934 52.037 -0.230 0.000 0.684 57 A CB 1.816 20.728 19.000 -0.146 0.000 1.282 57 A HN 0.665 nan 8.150 nan 0.000 0.412 58 D N 0.979 121.321 120.400 -0.097 0.000 2.232 58 D HA 0.322 4.961 4.640 -0.000 0.000 0.242 58 D C 1.444 177.740 176.300 -0.007 0.000 1.093 58 D CA -0.351 53.628 54.000 -0.035 0.000 0.845 58 D CB 1.003 41.787 40.800 -0.027 0.000 1.124 58 D HN 0.565 nan 8.370 nan 0.000 0.467 59 I N 0.656 121.239 120.570 0.022 0.000 2.800 59 I HA -0.188 3.981 4.170 -0.000 0.000 0.266 59 I C 1.481 177.608 176.117 0.016 0.000 1.249 59 I CA 0.583 61.900 61.300 0.028 0.000 1.458 59 I CB -0.351 37.685 38.000 0.060 0.000 1.093 59 I HN 0.178 nan 8.210 nan 0.000 0.466 60 C N 0.926 120.239 119.300 0.022 0.000 2.468 60 C HA 0.024 4.484 4.460 -0.000 0.000 0.277 60 C C 1.370 176.368 174.990 0.013 0.000 1.400 60 C CA 0.159 59.191 59.018 0.023 0.000 1.770 60 C CB -1.337 26.423 27.740 0.033 0.000 1.905 60 C HN 0.509 nan 8.230 nan 0.000 0.519 61 D N 0.919 121.321 120.400 0.003 0.000 2.455 61 D HA 0.080 4.719 4.640 -0.000 0.000 0.234 61 D C 1.116 177.414 176.300 -0.003 0.000 1.224 61 D CA 0.319 54.318 54.000 -0.001 0.000 0.999 61 D CB 0.658 41.451 40.800 -0.012 0.000 1.072 61 D HN 0.296 nan 8.370 nan 0.000 0.514 62 S N 2.107 117.803 115.700 -0.007 0.000 2.359 62 S HA -0.230 4.240 4.470 -0.000 0.000 0.224 62 S C 2.077 176.669 174.600 -0.013 0.000 1.035 62 S CA 1.184 59.371 58.200 -0.022 0.000 1.018 62 S CB -0.106 63.078 63.200 -0.026 0.000 0.876 62 S HN 0.636 nan 8.310 nan 0.000 0.448 63 A N 2.008 124.827 122.820 -0.002 0.000 1.865 63 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 63 A C 2.198 179.792 177.584 0.016 0.000 1.191 63 A CA 1.626 53.666 52.037 0.005 0.000 0.623 63 A CB -0.672 18.332 19.000 0.007 0.000 0.826 63 A HN 0.323 nan 8.150 nan 0.000 0.444 64 E N -0.088 120.119 120.200 0.013 0.000 2.058 64 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 64 E C 2.013 178.640 176.600 0.044 0.000 0.997 64 E CA 1.020 57.431 56.400 0.018 0.000 0.801 64 E CB -0.332 29.365 29.700 -0.006 0.000 0.746 64 E HN 0.541 nan 8.360 nan 0.000 0.450 65 I N 0.980 121.579 120.570 0.047 0.000 2.361 65 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 65 I C 2.117 178.342 176.117 0.181 0.000 1.133 65 I CA 1.156 62.525 61.300 0.115 0.000 1.413 65 I CB -1.577 36.474 38.000 0.085 0.000 1.073 65 I HN 0.062 nan 8.210 nan 0.000 0.424 66 T N 0.533 115.130 114.554 0.071 0.000 2.777 66 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 66 T C 2.056 176.832 174.700 0.126 0.000 1.040 66 T CA 1.173 63.308 62.100 0.058 0.000 1.141 66 T CB -0.216 68.655 68.868 0.006 0.000 0.868 66 T HN 0.293 nan 8.240 nan 0.000 0.444 67 R N 0.857 121.415 120.500 0.096 0.000 2.080 67 R HA -0.073 4.267 4.340 -0.000 0.000 0.236 67 R C 2.387 178.769 176.300 0.137 0.000 1.137 67 R CA 1.565 57.720 56.100 0.092 0.000 0.943 67 R CB -0.548 29.788 30.300 0.061 0.000 0.846 67 R HN 0.369 nan 8.270 nan 0.000 0.431 68 I N 0.240 120.908 120.570 0.163 0.000 2.208 68 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 68 I C 2.040 178.288 176.117 0.218 0.000 1.097 68 I CA 1.395 62.820 61.300 0.209 0.000 1.363 68 I CB -0.322 37.735 38.000 0.095 0.000 1.051 68 I HN 0.155 nan 8.210 nan 0.000 0.413 69 F N 1.125 121.077 119.950 0.004 0.000 2.102 69 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 69 F C 2.576 178.371 175.800 -0.008 0.000 1.105 69 F CA 1.569 59.498 58.000 -0.119 0.000 1.239 69 F CB -0.501 38.341 39.000 -0.262 0.000 0.991 69 F HN 0.041 nan 8.300 nan 0.000 0.474 70 E N -0.390 119.972 120.200 0.270 0.000 2.058 70 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 70 E C 2.200 178.878 176.600 0.130 0.000 0.997 70 E CA 1.518 58.048 56.400 0.217 0.000 0.801 70 E CB -0.323 29.463 29.700 0.142 0.000 0.746 70 E HN 0.480 nan 8.360 nan 0.000 0.450 71 Q N -0.396 119.443 119.800 0.066 0.000 2.119 71 Q HA -0.159 4.180 4.340 -0.000 0.000 0.201 71 Q C 1.154 177.016 176.000 -0.230 0.000 0.972 71 Q CA 1.259 56.999 55.803 -0.105 0.000 0.847 71 Q CB 0.135 28.746 28.738 -0.213 0.000 0.903 71 Q HN 0.366 nan 8.270 nan 0.000 0.433 72 Y N 0.244 120.529 120.300 -0.025 0.000 2.449 72 Y HA 0.160 4.710 4.550 -0.001 0.000 0.254 72 Y C 0.054 175.952 175.900 -0.003 0.000 1.140 72 Y CA -0.184 57.889 58.100 -0.045 0.000 1.272 72 Y CB 0.695 39.083 38.460 -0.120 0.000 1.114 72 Y HN 0.016 nan 8.280 nan 0.000 0.525 73 Q N 0.004 119.912 119.800 0.181 0.000 2.439 73 Q HA -0.187 4.152 4.340 -0.000 0.000 0.361 73 Q C -2.597 173.563 176.000 0.266 0.000 1.408 73 Q CA 0.269 56.256 55.803 0.306 0.000 1.052 73 Q CB -1.547 27.344 28.738 0.255 0.000 1.233 73 Q HN 0.297 nan 8.270 nan 0.000 0.347 74 P HA 0.018 nan 4.420 nan 0.000 0.269 74 P C 0.199 177.710 177.300 0.352 0.000 1.209 74 P CA 0.028 63.184 63.100 0.094 0.000 0.776 74 P CB 0.544 32.136 31.700 -0.181 0.000 0.876 75 D N 0.512 121.046 120.400 0.223 0.000 2.346 75 D HA 0.315 4.955 4.640 -0.000 0.000 0.206 75 D C 0.366 176.733 176.300 0.112 0.000 1.001 75 D CA 0.678 54.838 54.000 0.265 0.000 0.871 75 D CB 0.313 41.200 40.800 0.145 0.000 0.943 75 D HN 0.423 nan 8.370 nan 0.000 0.518 76 A N -0.616 122.159 122.820 -0.075 0.000 2.586 76 A HA 0.586 4.905 4.320 -0.000 0.000 0.291 76 A C -1.750 175.640 177.584 -0.323 0.000 1.062 76 A CA -0.629 51.169 52.037 -0.399 0.000 0.666 76 A CB 1.078 19.916 19.000 -0.270 0.000 1.281 76 A HN -0.111 nan 8.150 nan 0.000 0.421 77 V N 1.078 120.745 119.914 -0.411 0.000 2.656 77 V HA 0.637 4.757 4.120 -0.000 0.000 0.307 77 V C -0.412 175.445 176.094 -0.395 0.000 1.051 77 V CA -0.184 61.894 62.300 -0.371 0.000 0.893 77 V CB 1.705 33.295 31.823 -0.388 0.000 0.999 77 V HN 0.838 nan 8.190 nan 0.000 0.426 78 M N 4.297 123.700 119.600 -0.328 0.000 2.046 78 M HA 0.384 4.864 4.480 -0.000 0.000 0.309 78 M C -1.021 175.116 176.300 -0.273 0.000 0.935 78 M CA -0.580 54.519 55.300 -0.335 0.000 0.915 78 M CB 1.132 33.563 32.600 -0.283 0.000 1.474 78 M HN 0.754 nan 8.290 nan 0.000 0.415 79 H N 3.978 122.800 119.070 -0.412 0.000 2.872 79 H HA 0.378 4.934 4.556 -0.000 0.000 0.273 79 H C -0.470 174.734 175.328 -0.206 0.000 1.205 79 H CA -0.196 55.703 56.048 -0.248 0.000 1.342 79 H CB 0.521 30.204 29.762 -0.132 0.000 1.469 79 H HN 0.673 nan 8.280 nan 0.000 0.487 80 L N 3.643 124.696 121.223 -0.283 0.000 2.701 80 L HA 0.416 4.756 4.340 -0.000 0.000 0.238 80 L C 1.176 177.882 176.870 -0.273 0.000 1.106 80 L CA 0.433 55.075 54.840 -0.330 0.000 0.898 80 L CB -0.048 41.861 42.059 -0.249 0.000 1.188 80 L HN 0.619 nan 8.230 nan 0.000 0.508 81 A N 0.821 123.534 122.820 -0.178 0.000 2.548 81 A HA 0.582 4.902 4.320 -0.000 0.000 0.247 81 A C 0.348 177.884 177.584 -0.079 0.000 1.067 81 A CA 0.800 52.806 52.037 -0.051 0.000 0.757 81 A CB -0.311 18.748 19.000 0.098 0.000 0.996 81 A HN 0.309 nan 8.150 nan 0.000 0.504 82 A N 2.169 124.986 122.820 -0.006 0.000 2.608 82 A HA 0.644 4.964 4.320 -0.000 0.000 0.292 82 A C -0.967 176.689 177.584 0.120 0.000 1.066 82 A CA -0.544 51.535 52.037 0.069 0.000 0.676 82 A CB 0.979 20.018 19.000 0.064 0.000 1.277 82 A HN 0.903 nan 8.150 nan 0.000 0.413 83 E N 0.297 120.622 120.200 0.207 0.000 2.133 83 E HA 0.550 4.900 4.350 -0.000 0.000 0.274 83 E C 0.537 177.280 176.600 0.238 0.000 0.930 83 E CA 0.198 56.732 56.400 0.224 0.000 0.770 83 E CB 1.220 31.086 29.700 0.276 0.000 1.104 83 E HN 0.740 nan 8.360 nan 0.000 0.403 84 S N 2.978 118.726 115.700 0.080 0.000 2.540 84 S HA 0.086 4.555 4.470 -0.000 0.000 0.218 84 S C 0.267 174.735 174.600 -0.220 0.000 0.977 84 S CA -0.220 57.800 58.200 -0.300 0.000 0.918 84 S CB -0.344 62.616 63.200 -0.401 0.000 0.806 84 S HN 0.593 nan 8.310 nan 0.000 0.496 85 H N 1.220 120.255 119.070 -0.059 0.000 2.517 85 H HA 0.581 5.137 4.556 -0.000 0.000 0.317 85 H C -0.929 174.309 175.328 -0.149 0.000 1.080 85 H CA -0.540 55.445 56.048 -0.106 0.000 1.301 85 H CB 1.186 30.905 29.762 -0.072 0.000 1.425 85 H HN 0.022 nan 8.280 nan 0.000 0.471 86 V N 7.704 127.110 119.914 -0.846 0.000 2.353 86 V HA 0.140 4.260 4.120 -0.000 0.000 0.264 86 V C 0.037 175.678 176.094 -0.754 0.000 1.049 86 V CA -0.333 61.432 62.300 -0.892 0.000 0.896 86 V CB 0.216 31.527 31.823 -0.853 0.000 1.025 86 V HN 0.906 nan 8.190 nan 0.000 0.475 87 D N 5.932 126.134 120.400 -0.330 0.000 2.442 87 D HA 0.522 5.161 4.640 -0.000 0.000 0.254 87 D C -0.347 175.999 176.300 0.076 0.000 1.069 87 D CA -1.003 52.959 54.000 -0.064 0.000 1.017 87 D CB 1.895 42.785 40.800 0.150 0.000 1.172 87 D HN 0.311 nan 8.370 nan 0.000 0.561 88 R N -0.518 120.033 120.500 0.085 0.000 2.740 88 R HA 0.541 4.880 4.340 -0.000 0.000 0.282 88 R C -0.610 175.747 176.300 0.095 0.000 0.969 88 R CA -0.866 55.293 56.100 0.097 0.000 0.918 88 R CB 2.166 32.503 30.300 0.061 0.000 1.175 88 R HN 0.553 nan 8.270 nan 0.000 0.464 89 S N 1.485 117.237 115.700 0.087 0.000 2.638 89 S HA 0.444 4.914 4.470 -0.000 0.000 0.302 89 S C 0.625 175.257 174.600 0.053 0.000 1.096 89 S CA -0.905 57.338 58.200 0.072 0.000 0.953 89 S CB 1.156 64.399 63.200 0.072 0.000 1.107 89 S HN 0.700 nan 8.310 nan 0.000 0.503 90 I N -0.307 120.290 120.570 0.046 0.000 4.082 90 I HA 0.439 4.609 4.170 -0.000 0.000 0.337 90 I C -0.429 175.706 176.117 0.031 0.000 1.352 90 I CA -0.289 61.032 61.300 0.036 0.000 1.097 90 I CB 0.604 38.624 38.000 0.033 0.000 1.048 90 I HN 0.422 nan 8.210 nan 0.000 0.393 91 T N 1.458 116.032 114.554 0.033 0.000 3.170 91 T HA 0.654 5.004 4.350 -0.000 0.000 0.315 91 T C -0.033 174.683 174.700 0.027 0.000 0.967 91 T CA -0.101 62.016 62.100 0.027 0.000 1.024 91 T CB 1.223 70.107 68.868 0.027 0.000 1.018 91 T HN 0.713 nan 8.240 nan 0.000 0.449 92 G N 4.419 113.231 108.800 0.020 0.000 2.795 92 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.664 92 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.664 92 G C -2.836 172.071 174.900 0.012 0.000 1.381 92 G CA -1.043 44.065 45.100 0.014 0.000 0.853 92 G HN 0.705 nan 8.290 nan 0.000 0.545 93 P HA 0.491 nan 4.420 nan 0.000 0.272 93 P C 0.569 177.866 177.300 -0.005 0.000 1.223 93 P CA 0.599 63.684 63.100 -0.025 0.000 0.784 93 P CB 0.637 32.302 31.700 -0.058 0.000 0.923 94 A N 2.011 124.826 122.820 -0.008 0.000 2.429 94 A HA 0.329 4.649 4.320 -0.000 0.000 0.242 94 A C 1.760 179.386 177.584 0.071 0.000 1.088 94 A CA 0.457 52.547 52.037 0.088 0.000 0.784 94 A CB -0.632 18.513 19.000 0.242 0.000 1.038 94 A HN 0.616 nan 8.150 nan 0.000 0.501 95 A N 0.399 123.332 122.820 0.189 0.000 1.898 95 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 95 A C 1.724 179.431 177.584 0.204 0.000 1.181 95 A CA 1.975 54.121 52.037 0.182 0.000 0.620 95 A CB -0.864 18.272 19.000 0.226 0.000 0.819 95 A HN 1.518 nan 8.150 nan 0.000 0.442 96 F N 0.014 120.022 119.950 0.096 0.000 2.216 96 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 96 F C 1.648 177.503 175.800 0.091 0.000 1.085 96 F CA 0.554 58.621 58.000 0.112 0.000 1.326 96 F CB -0.673 38.402 39.000 0.125 0.000 1.027 96 F HN 0.101 nan 8.300 nan 0.000 0.497 97 I N 0.862 121.003 120.570 -0.714 0.000 2.163 97 I HA -0.156 4.013 4.170 -0.000 0.000 0.240 97 I C 2.542 178.542 176.117 -0.195 0.000 1.081 97 I CA 1.217 62.177 61.300 -0.567 0.000 1.353 97 I CB -1.252 36.407 38.000 -0.568 0.000 1.054 97 I HN 0.184 nan 8.210 nan 0.000 0.407 98 E N 0.810 120.944 120.200 -0.110 0.000 2.049 98 E HA -0.195 4.154 4.350 -0.000 0.000 0.198 98 E C 2.222 178.838 176.600 0.026 0.000 1.007 98 E CA 2.050 58.437 56.400 -0.021 0.000 0.809 98 E CB -0.339 29.369 29.700 0.013 0.000 0.749 98 E HN 0.408 nan 8.360 nan 0.000 0.450 99 T N 1.694 116.285 114.554 0.062 0.000 2.770 99 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 99 T C 1.588 176.362 174.700 0.123 0.000 1.039 99 T CA 1.235 63.397 62.100 0.103 0.000 1.142 99 T CB -0.170 68.776 68.868 0.131 0.000 0.868 99 T HN 0.076 nan 8.240 nan 0.000 0.435 100 N N 0.924 119.695 118.700 0.118 0.000 2.171 100 N HA 0.104 4.844 4.740 -0.000 0.000 0.184 100 N C 1.809 177.374 175.510 0.091 0.000 1.021 100 N CA 0.891 54.016 53.050 0.125 0.000 0.854 100 N CB -0.218 38.349 38.487 0.133 0.000 0.994 100 N HN 0.395 nan 8.380 nan 0.000 0.426 101 I N -0.292 120.295 120.570 0.028 0.000 2.731 101 I HA -0.068 4.102 4.170 -0.000 0.000 0.235 101 I C 1.997 178.131 176.117 0.028 0.000 1.064 101 I CA 0.339 61.642 61.300 0.006 0.000 1.439 101 I CB -0.631 37.342 38.000 -0.046 0.000 1.255 101 I HN -0.174 nan 8.210 nan 0.000 0.446 102 V N 1.785 121.708 119.914 0.015 0.000 2.278 102 V HA -0.286 3.834 4.120 -0.000 0.000 0.251 102 V C 2.616 178.772 176.094 0.103 0.000 1.062 102 V CA 2.440 64.776 62.300 0.060 0.000 1.038 102 V CB -1.691 30.148 31.823 0.026 0.000 0.646 102 V HN 0.678 nan 8.190 nan 0.000 0.447 103 G N -0.759 108.086 108.800 0.075 0.000 2.440 103 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 103 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 103 G C 1.677 176.592 174.900 0.024 0.000 1.154 103 G CA 1.609 46.750 45.100 0.069 0.000 0.767 103 G HN 0.488 nan 8.290 nan 0.000 0.552 104 T N -0.215 114.374 114.554 0.058 0.000 2.777 104 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 104 T C 1.955 176.517 174.700 -0.229 0.000 1.040 104 T CA 1.307 63.384 62.100 -0.038 0.000 1.141 104 T CB -0.335 68.562 68.868 0.049 0.000 0.868 104 T HN 0.404 nan 8.240 nan 0.000 0.444 105 Y N 2.347 122.478 120.300 -0.281 0.000 2.128 105 Y HA -0.088 4.462 4.550 -0.001 0.000 0.284 105 Y C 2.509 178.232 175.900 -0.294 0.000 1.154 105 Y CA 1.068 58.929 58.100 -0.398 0.000 1.149 105 Y CB -0.828 37.496 38.460 -0.226 0.000 0.976 105 Y HN 0.164 nan 8.280 nan 0.000 0.505 106 A N 0.366 123.017 122.820 -0.282 0.000 1.908 106 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 106 A C 2.217 179.601 177.584 -0.333 0.000 1.181 106 A CA 1.904 53.761 52.037 -0.299 0.000 0.627 106 A CB -1.298 17.668 19.000 -0.057 0.000 0.818 106 A HN 0.570 nan 8.150 nan 0.000 0.445 107 L N -0.427 120.636 121.223 -0.266 0.000 2.093 107 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 107 L C 2.245 178.948 176.870 -0.279 0.000 1.085 107 L CA 1.488 56.209 54.840 -0.197 0.000 0.755 107 L CB -0.425 41.541 42.059 -0.155 0.000 0.904 107 L HN 0.400 nan 8.230 nan 0.000 0.435 108 L N -0.893 120.006 121.223 -0.539 0.000 2.131 108 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 108 L C 2.556 179.134 176.870 -0.486 0.000 1.092 108 L CA 0.874 55.233 54.840 -0.803 0.000 0.759 108 L CB -0.512 40.687 42.059 -1.432 0.000 0.903 108 L HN 0.294 nan 8.230 nan 0.000 0.435 109 E N -0.344 119.577 120.200 -0.465 0.000 2.072 109 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 109 E C 2.351 178.813 176.600 -0.229 0.000 0.982 109 E CA 0.924 57.176 56.400 -0.247 0.000 0.803 109 E CB -0.098 29.379 29.700 -0.372 0.000 0.755 109 E HN 0.266 nan 8.360 nan 0.000 0.453 110 V N 1.509 121.236 119.914 -0.311 0.000 2.358 110 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 110 V C 2.421 178.228 176.094 -0.480 0.000 1.047 110 V CA 1.769 63.835 62.300 -0.390 0.000 1.035 110 V CB -0.750 30.769 31.823 -0.506 0.000 0.658 110 V HN 0.232 nan 8.190 nan 0.000 0.452 111 A N -0.107 122.457 122.820 -0.427 0.000 1.972 111 A HA -0.237 4.082 4.320 -0.000 0.000 0.219 111 A C 2.400 180.017 177.584 0.055 0.000 1.169 111 A CA 1.940 53.887 52.037 -0.151 0.000 0.635 111 A CB -0.537 18.618 19.000 0.258 0.000 0.810 111 A HN 0.501 nan 8.150 nan 0.000 0.446 112 R N -0.002 120.507 120.500 0.016 0.000 2.066 112 R HA -0.136 4.203 4.340 -0.000 0.000 0.232 112 R C 2.049 178.423 176.300 0.124 0.000 1.131 112 R CA 1.839 58.019 56.100 0.135 0.000 0.955 112 R CB -0.258 30.072 30.300 0.050 0.000 0.851 112 R HN 0.505 nan 8.270 nan 0.000 0.432 113 K N -0.570 119.827 120.400 -0.005 0.000 2.026 113 K HA -0.225 4.094 4.320 -0.000 0.000 0.208 113 K C 2.058 178.654 176.600 -0.006 0.000 1.048 113 K CA 1.881 58.148 56.287 -0.032 0.000 0.929 113 K CB -0.478 31.984 32.500 -0.063 0.000 0.713 113 K HN 0.218 nan 8.250 nan 0.000 0.439 114 Y N 0.352 120.585 120.300 -0.111 0.000 2.097 114 Y HA -0.320 4.230 4.550 -0.000 0.000 0.282 114 Y C 2.254 178.098 175.900 -0.094 0.000 1.152 114 Y CA 1.890 59.942 58.100 -0.080 0.000 1.136 114 Y CB -0.577 37.853 38.460 -0.050 0.000 0.975 114 Y HN 0.262 nan 8.280 nan 0.000 0.498 115 W N 1.482 122.609 121.300 -0.288 0.000 2.335 115 W HA -0.258 4.402 4.660 -0.001 0.000 0.311 115 W C 2.692 179.022 176.519 -0.315 0.000 1.213 115 W CA 3.089 60.148 57.345 -0.476 0.000 1.274 115 W CB -0.929 28.307 29.460 -0.373 0.000 1.148 115 W HN 0.270 nan 8.180 nan 0.000 0.498 116 S N 0.291 115.755 115.700 -0.393 0.000 2.423 116 S HA -0.021 4.448 4.470 -0.000 0.000 0.231 116 S C 1.716 176.025 174.600 -0.485 0.000 1.014 116 S CA 0.921 58.723 58.200 -0.663 0.000 0.965 116 S CB -0.924 62.075 63.200 -0.336 0.000 0.785 116 S HN 0.357 nan 8.310 nan 0.000 0.495 117 A N 0.828 123.425 122.820 -0.372 0.000 2.359 117 A HA 0.560 4.879 4.320 -0.000 0.000 0.240 117 A C 0.474 177.850 177.584 -0.346 0.000 1.306 117 A CA -0.373 51.483 52.037 -0.301 0.000 0.898 117 A CB -0.396 18.474 19.000 -0.218 0.000 0.956 117 A HN 0.531 nan 8.150 nan 0.000 0.497 118 L N -0.485 120.477 121.223 -0.436 0.000 2.344 118 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 118 L C 0.942 177.653 176.870 -0.266 0.000 1.035 118 L CA -0.845 53.771 54.840 -0.372 0.000 0.807 118 L CB 1.532 43.345 42.059 -0.409 0.000 1.237 118 L HN 0.319 nan 8.230 nan 0.000 0.442 119 G N 0.340 109.037 108.800 -0.171 0.000 2.364 119 G HA2 0.079 4.039 3.960 -0.000 0.000 0.267 119 G HA3 0.079 4.039 3.960 -0.000 0.000 0.267 119 G C 0.730 175.576 174.900 -0.091 0.000 1.233 119 G CA -0.322 44.708 45.100 -0.116 0.000 0.885 119 G HN 0.758 nan 8.290 nan 0.000 0.490 120 E N 1.591 121.737 120.200 -0.088 0.000 2.348 120 E HA -0.302 4.048 4.350 -0.000 0.000 0.234 120 E C 2.131 178.728 176.600 -0.005 0.000 1.110 120 E CA 2.103 58.471 56.400 -0.054 0.000 0.987 120 E CB -0.082 29.595 29.700 -0.038 0.000 0.834 120 E HN 0.850 nan 8.360 nan 0.000 0.468 121 D N 0.153 120.556 120.400 0.005 0.000 2.106 121 D HA -0.210 4.429 4.640 -0.000 0.000 0.194 121 D C 1.942 178.284 176.300 0.070 0.000 0.988 121 D CA 1.573 55.595 54.000 0.036 0.000 0.845 121 D CB -0.683 40.135 40.800 0.029 0.000 0.990 121 D HN 0.179 nan 8.370 nan 0.000 0.448 122 K N 1.124 121.563 120.400 0.065 0.000 2.211 122 K HA -0.171 4.148 4.320 -0.000 0.000 0.204 122 K C 2.306 179.013 176.600 0.179 0.000 1.047 122 K CA 1.192 57.551 56.287 0.119 0.000 0.935 122 K CB -0.011 32.543 32.500 0.089 0.000 0.728 122 K HN 0.079 nan 8.250 nan 0.000 0.452 123 K N 0.165 120.616 120.400 0.085 0.000 2.155 123 K HA -0.067 4.253 4.320 -0.000 0.000 0.203 123 K C 1.342 178.141 176.600 0.331 0.000 1.052 123 K CA 1.140 57.488 56.287 0.101 0.000 0.948 123 K CB 0.123 32.500 32.500 -0.205 0.000 0.728 123 K HN 0.157 nan 8.250 nan 0.000 0.448 124 N N 0.818 119.653 118.700 0.225 0.000 2.463 124 N HA -0.029 4.710 4.740 -0.000 0.000 0.181 124 N C 0.655 176.311 175.510 0.244 0.000 1.078 124 N CA 0.515 53.709 53.050 0.241 0.000 0.902 124 N CB 0.154 38.728 38.487 0.146 0.000 0.970 124 N HN 0.288 nan 8.380 nan 0.000 0.451 125 N N 0.135 118.985 118.700 0.250 0.000 2.388 125 N HA -0.016 4.724 4.740 -0.000 0.000 0.176 125 N C 0.302 175.969 175.510 0.262 0.000 1.062 125 N CA -0.186 52.990 53.050 0.210 0.000 0.895 125 N CB 0.064 38.649 38.487 0.163 0.000 1.018 125 N HN 0.100 nan 8.380 nan 0.000 0.456 126 F N 2.859 122.946 119.950 0.228 0.000 2.628 126 F HA 0.019 4.546 4.527 -0.001 0.000 0.362 126 F C 0.473 176.380 175.800 0.179 0.000 1.148 126 F CA 0.323 58.478 58.000 0.258 0.000 1.352 126 F CB 0.515 39.776 39.000 0.435 0.000 1.081 126 F HN -0.209 nan 8.300 nan 0.000 0.605 127 R N 5.808 125.973 120.500 -0.558 0.000 2.604 127 R HA 0.274 4.614 4.340 -0.000 0.000 0.281 127 R C -1.968 174.063 176.300 -0.449 0.000 1.020 127 R CA -0.820 55.089 56.100 -0.318 0.000 0.899 127 R CB 1.591 31.791 30.300 -0.167 0.000 1.205 127 R HN 0.671 nan 8.270 nan 0.000 0.450 128 F N 3.208 123.028 119.950 -0.218 0.000 2.366 128 F HA 0.289 4.816 4.527 -0.000 0.000 0.366 128 F C -0.110 175.727 175.800 0.061 0.000 1.096 128 F CA -0.607 57.351 58.000 -0.071 0.000 1.060 128 F CB 0.507 39.535 39.000 0.047 0.000 1.282 128 F HN 0.472 nan 8.300 nan 0.000 0.450 129 H N 4.748 123.702 119.070 -0.194 0.000 2.640 129 H HA 0.201 4.756 4.556 -0.000 0.000 0.297 129 H C -1.008 174.300 175.328 -0.033 0.000 1.073 129 H CA -0.732 55.279 56.048 -0.062 0.000 1.305 129 H CB 0.390 30.083 29.762 -0.116 0.000 1.404 129 H HN 0.715 nan 8.280 nan 0.000 0.459 130 H N 5.203 124.446 119.070 0.288 0.000 2.552 130 H HA 0.220 4.775 4.556 -0.000 0.000 0.311 130 H C -0.916 174.452 175.328 0.067 0.000 1.071 130 H CA -0.601 55.549 56.048 0.171 0.000 1.307 130 H CB 0.250 30.186 29.762 0.289 0.000 1.416 130 H HN 0.530 nan 8.280 nan 0.000 0.464 131 I N 4.108 124.367 120.570 -0.519 0.000 2.342 131 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 131 I C 0.419 176.200 176.117 -0.559 0.000 1.010 131 I CA 0.434 61.469 61.300 -0.441 0.000 1.308 131 I CB 1.156 38.910 38.000 -0.409 0.000 1.400 131 I HN 0.564 nan 8.210 nan 0.000 0.488 132 S N 3.093 118.600 115.700 -0.322 0.000 2.851 132 S HA 0.693 5.163 4.470 -0.000 0.000 0.313 132 S C -0.643 173.839 174.600 -0.197 0.000 1.163 132 S CA -0.448 57.576 58.200 -0.294 0.000 0.850 132 S CB 1.701 64.746 63.200 -0.258 0.000 1.245 132 S HN 0.632 nan 8.310 nan 0.000 0.558 133 T N 0.291 114.697 114.554 -0.247 0.000 2.912 133 T HA 0.363 4.713 4.350 -0.000 0.000 0.288 133 T C 0.297 174.789 174.700 -0.346 0.000 1.030 133 T CA -0.322 61.639 62.100 -0.232 0.000 1.020 133 T CB 0.969 69.729 68.868 -0.179 0.000 1.056 133 T HN 0.699 nan 8.240 nan 0.000 0.480 134 D N 2.037 122.279 120.400 -0.264 0.000 2.350 134 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 134 D C 1.175 177.120 176.300 -0.592 0.000 0.968 134 D CA 0.784 54.614 54.000 -0.283 0.000 0.894 134 D CB -0.050 40.736 40.800 -0.024 0.000 0.909 134 D HN 0.755 nan 8.370 nan 0.000 0.520 135 E N 0.200 120.065 120.200 -0.558 0.000 2.265 135 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 135 E C 2.241 178.502 176.600 -0.565 0.000 0.996 135 E CA 1.009 57.066 56.400 -0.571 0.000 0.832 135 E CB 0.051 29.584 29.700 -0.278 0.000 0.756 135 E HN 0.405 nan 8.360 nan 0.000 0.491 136 V N -1.395 118.058 119.914 -0.769 0.000 2.720 136 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 136 V C 1.545 177.067 176.094 -0.954 0.000 1.082 136 V CA 1.325 63.051 62.300 -0.958 0.000 1.101 136 V CB -0.915 30.020 31.823 -1.481 0.000 0.693 136 V HN 0.182 nan 8.190 nan 0.000 0.479 137 Y N 2.393 122.206 120.300 -0.811 0.000 2.583 137 Y HA 0.487 5.037 4.550 -0.001 0.000 0.293 137 Y C 1.927 177.603 175.900 -0.373 0.000 1.157 137 Y CA 0.380 58.050 58.100 -0.717 0.000 1.315 137 Y CB -0.560 37.063 38.460 -1.395 0.000 1.021 137 Y HN 0.582 nan 8.280 nan 0.000 0.536 138 G N -0.014 108.698 108.800 -0.146 0.000 2.545 138 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.240 138 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.240 138 G C -1.104 173.988 174.900 0.319 0.000 1.172 138 G CA -0.042 45.108 45.100 0.084 0.000 0.949 138 G HN 0.262 nan 8.290 nan 0.000 0.574 139 D N -0.403 120.215 120.400 0.363 0.000 2.490 139 D HA 0.752 5.391 4.640 -0.000 0.000 0.232 139 D C -0.073 176.416 176.300 0.316 0.000 1.053 139 D CA -0.504 53.744 54.000 0.413 0.000 0.914 139 D CB 1.560 42.509 40.800 0.248 0.000 1.431 139 D HN 0.527 nan 8.370 nan 0.000 0.483 140 L N 1.571 122.900 121.223 0.177 0.000 2.313 140 L HA 0.542 4.882 4.340 -0.000 0.000 0.268 140 L C -2.025 174.861 176.870 0.027 0.000 1.010 140 L CA -2.082 52.775 54.840 0.028 0.000 0.814 140 L CB 1.855 43.792 42.059 -0.203 0.000 1.304 140 L HN 0.255 nan 8.230 nan 0.000 0.441 141 P HA -0.034 nan 4.420 nan 0.000 0.265 141 P C -0.947 176.372 177.300 0.031 0.000 1.193 141 P CA 0.293 63.411 63.100 0.030 0.000 0.765 141 P CB 0.206 31.914 31.700 0.013 0.000 0.823 142 H N 5.429 124.482 119.070 -0.029 0.000 2.505 142 H HA 0.158 4.714 4.556 -0.001 0.000 0.351 142 H C -1.628 173.682 175.328 -0.029 0.000 1.151 142 H CA -1.949 54.077 56.048 -0.038 0.000 1.339 142 H CB 1.125 30.868 29.762 -0.033 0.000 1.483 142 H HN 0.201 nan 8.280 nan 0.000 0.558 143 P HA -0.170 nan 4.420 nan 0.000 0.216 143 P C 0.634 177.960 177.300 0.045 0.000 1.153 143 P CA 1.783 64.767 63.100 -0.194 0.000 0.858 143 P CB -0.001 31.516 31.700 -0.305 0.000 0.789 144 D N -1.223 119.378 120.400 0.336 0.000 2.332 144 D HA -0.086 4.554 4.640 -0.000 0.000 0.244 144 D C 0.964 177.358 176.300 0.156 0.000 1.136 144 D CA 0.593 54.745 54.000 0.254 0.000 0.884 144 D CB -0.476 40.481 40.800 0.261 0.000 0.906 144 D HN 0.271 nan 8.370 nan 0.000 0.520 145 E N -0.855 119.429 120.200 0.139 0.000 2.520 145 E HA 0.067 4.416 4.350 -0.000 0.000 0.201 145 E C 1.847 178.476 176.600 0.048 0.000 0.894 145 E CA -0.023 56.424 56.400 0.079 0.000 1.161 145 E CB 0.273 30.023 29.700 0.083 0.000 1.137 145 E HN 0.049 nan 8.360 nan 0.000 0.510 146 V N 1.356 121.294 119.914 0.040 0.000 2.720 146 V HA -0.133 3.986 4.120 -0.000 0.000 0.256 146 V C 0.412 176.513 176.094 0.012 0.000 1.082 146 V CA 1.021 63.331 62.300 0.017 0.000 1.101 146 V CB -0.876 30.948 31.823 0.002 0.000 0.693 146 V HN 0.320 nan 8.190 nan 0.000 0.479 147 E N -0.520 119.690 120.200 0.016 0.000 9.216 147 E HA -0.269 4.081 4.350 -0.000 0.000 0.459 147 E C 0.102 176.704 176.600 0.002 0.000 1.406 147 E CA 0.799 57.206 56.400 0.011 0.000 2.442 147 E CB -0.949 28.758 29.700 0.012 0.000 1.033 147 E HN 0.713 nan 8.360 nan 0.000 0.376 148 N N 1.687 120.388 118.700 0.001 0.000 1.982 148 N HA -0.226 4.513 4.740 -0.000 0.000 0.354 148 N C 0.647 176.152 175.510 -0.007 0.000 1.170 148 N CA 0.875 53.923 53.050 -0.003 0.000 0.800 148 N CB -0.166 38.320 38.487 -0.001 0.000 1.027 148 N HN 0.583 nan 8.380 nan 0.000 0.549 149 S N 0.389 116.082 115.700 -0.012 0.000 4.155 149 S HA -0.336 4.134 4.470 -0.000 0.000 0.538 149 S C 0.611 175.200 174.600 -0.018 0.000 1.284 149 S CA 1.526 59.716 58.200 -0.016 0.000 3.676 149 S CB -0.881 62.311 63.200 -0.013 0.000 1.966 149 S HN 0.976 nan 8.310 nan 0.000 0.455 150 V N 2.365 122.271 119.914 -0.013 0.000 5.919 150 V HA -0.204 3.916 4.120 -0.000 0.000 0.195 150 V C 0.956 177.039 176.094 -0.019 0.000 0.690 150 V CA 0.928 63.220 62.300 -0.013 0.000 0.572 150 V CB -2.721 29.097 31.823 -0.008 0.000 0.449 150 V HN 1.418 nan 8.190 nan 0.000 0.430 151 T N 2.126 116.667 114.554 -0.021 0.000 2.427 151 T HA -0.022 4.328 4.350 -0.000 0.000 0.200 151 T C -0.082 174.598 174.700 -0.034 0.000 1.034 151 T CA 0.248 62.331 62.100 -0.028 0.000 1.177 151 T CB -0.073 68.781 68.868 -0.023 0.000 0.993 151 T HN 0.576 nan 8.240 nan 0.000 0.447 152 L N 5.082 126.276 121.223 -0.048 0.000 2.350 152 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 152 L C -1.463 175.365 176.870 -0.070 0.000 1.099 152 L CA -2.473 52.331 54.840 -0.061 0.000 0.808 152 L CB 0.310 42.319 42.059 -0.084 0.000 1.149 152 L HN 0.506 nan 8.230 nan 0.000 0.442 153 P HA 0.197 nan 4.420 nan 0.000 0.268 153 P C -0.848 176.373 177.300 -0.132 0.000 1.208 153 P CA 0.139 63.194 63.100 -0.075 0.000 0.777 153 P CB 0.562 32.233 31.700 -0.047 0.000 0.875 154 L N 0.673 121.823 121.223 -0.121 0.000 2.303 154 L HA 0.487 4.826 4.340 -0.000 0.000 0.256 154 L C -0.122 176.682 176.870 -0.109 0.000 1.034 154 L CA -1.006 53.725 54.840 -0.181 0.000 0.832 154 L CB 1.254 43.241 42.059 -0.119 0.000 1.403 154 L HN 0.258 nan 8.230 nan 0.000 0.419 155 F N 0.803 120.643 119.950 -0.184 0.000 2.438 155 F HA 0.302 4.828 4.527 -0.001 0.000 0.356 155 F C 0.784 176.357 175.800 -0.379 0.000 1.099 155 F CA -0.448 57.315 58.000 -0.394 0.000 1.185 155 F CB 1.568 40.297 39.000 -0.452 0.000 1.115 155 F HN 0.471 nan 8.300 nan 0.000 0.526 156 T N -0.892 113.529 114.554 -0.222 0.000 2.926 156 T HA 0.280 4.630 4.350 -0.000 0.000 0.289 156 T C 0.561 175.163 174.700 -0.163 0.000 1.054 156 T CA -0.861 61.161 62.100 -0.130 0.000 1.015 156 T CB 1.716 70.555 68.868 -0.048 0.000 1.167 156 T HN 0.440 nan 8.240 nan 0.000 0.526 157 E N 0.545 120.746 120.200 0.001 0.000 2.401 157 E HA 0.003 4.353 4.350 -0.000 0.000 0.199 157 E C 1.666 178.338 176.600 0.121 0.000 1.023 157 E CA 1.488 57.950 56.400 0.104 0.000 0.859 157 E CB -0.293 29.446 29.700 0.064 0.000 0.780 157 E HN 0.852 nan 8.360 nan 0.000 0.523 158 T N -3.239 111.350 114.554 0.058 0.000 3.176 158 T HA 0.161 4.511 4.350 -0.000 0.000 0.263 158 T C 0.522 175.273 174.700 0.086 0.000 1.021 158 T CA -0.517 61.626 62.100 0.072 0.000 0.905 158 T CB 0.082 68.972 68.868 0.036 0.000 1.057 158 T HN -0.212 nan 8.240 nan 0.000 0.558 159 T N 3.370 117.965 114.554 0.068 0.000 2.884 159 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 159 T C 0.672 175.543 174.700 0.285 0.000 0.998 159 T CA -0.301 61.845 62.100 0.077 0.000 1.124 159 T CB 0.756 69.514 68.868 -0.184 0.000 0.931 159 T HN 0.611 nan 8.240 nan 0.000 0.531 160 A N 3.241 126.193 122.820 0.220 0.000 2.511 160 A HA 0.303 4.623 4.320 -0.000 0.000 0.242 160 A C -0.287 177.507 177.584 0.350 0.000 1.069 160 A CA -0.201 51.980 52.037 0.241 0.000 0.763 160 A CB -0.250 18.840 19.000 0.149 0.000 1.001 160 A HN 0.713 nan 8.150 nan 0.000 0.498 161 Y N 0.375 120.717 120.300 0.072 0.000 2.425 161 Y HA 0.331 4.881 4.550 -0.000 0.000 0.331 161 Y C 0.959 176.864 175.900 0.008 0.000 1.157 161 Y CA 0.395 58.487 58.100 -0.013 0.000 1.372 161 Y CB 0.945 39.394 38.460 -0.019 0.000 1.253 161 Y HN 0.781 nan 8.280 nan 0.000 0.536 162 A N 5.076 127.932 122.820 0.059 0.000 3.368 162 A HA 0.272 4.592 4.320 -0.000 0.000 0.211 162 A C -2.766 174.815 177.584 -0.005 0.000 1.004 162 A CA -1.012 51.058 52.037 0.056 0.000 1.059 162 A CB -0.355 18.696 19.000 0.086 0.000 1.298 162 A HN 0.456 nan 8.150 nan 0.000 0.613 163 P HA 0.032 nan 4.420 nan 0.000 0.262 163 P C 0.665 177.963 177.300 -0.002 0.000 1.182 163 P CA 0.886 63.934 63.100 -0.087 0.000 0.761 163 P CB 1.106 32.730 31.700 -0.126 0.000 0.795 164 S N 0.611 116.326 115.700 0.026 0.000 2.539 164 S HA 0.153 4.623 4.470 -0.000 0.000 0.221 164 S C 0.720 175.355 174.600 0.060 0.000 0.987 164 S CA -0.212 58.023 58.200 0.058 0.000 0.929 164 S CB -0.225 63.028 63.200 0.088 0.000 0.832 164 S HN 0.630 nan 8.310 nan 0.000 0.492 165 S N 0.457 116.190 115.700 0.055 0.000 2.634 165 S HA 0.665 5.135 4.470 -0.000 0.000 0.296 165 S C -2.647 171.995 174.600 0.069 0.000 1.104 165 S CA -1.419 56.817 58.200 0.060 0.000 0.920 165 S CB 1.571 64.819 63.200 0.079 0.000 1.111 165 S HN -0.126 nan 8.310 nan 0.000 0.493 166 P HA -0.118 nan 4.420 nan 0.000 0.215 166 P C 1.047 178.489 177.300 0.236 0.000 1.153 166 P CA 1.091 64.289 63.100 0.163 0.000 0.853 166 P CB -0.166 31.562 31.700 0.046 0.000 0.788 167 Y N 1.223 121.492 120.300 -0.050 0.000 2.089 167 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 167 Y C 2.432 178.357 175.900 0.040 0.000 1.139 167 Y CA 2.232 60.334 58.100 0.003 0.000 1.123 167 Y CB -1.170 37.241 38.460 -0.082 0.000 0.980 167 Y HN -0.010 nan 8.280 nan 0.000 0.493 168 S N 0.457 116.062 115.700 -0.158 0.000 2.419 168 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 168 S C 2.183 176.639 174.600 -0.239 0.000 1.016 168 S CA 0.952 58.959 58.200 -0.321 0.000 0.974 168 S CB -1.104 61.998 63.200 -0.163 0.000 0.786 168 S HN 0.562 nan 8.310 nan 0.000 0.492 169 A N 2.470 125.241 122.820 -0.083 0.000 1.898 169 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 169 A C 2.560 180.120 177.584 -0.039 0.000 1.181 169 A CA 1.936 53.954 52.037 -0.033 0.000 0.620 169 A CB -1.301 17.729 19.000 0.050 0.000 0.819 169 A HN 0.824 nan 8.150 nan 0.000 0.442 170 S N -0.281 115.422 115.700 0.006 0.000 2.382 170 S HA -0.157 4.313 4.470 -0.000 0.000 0.228 170 S C 1.854 176.403 174.600 -0.086 0.000 1.027 170 S CA 1.383 59.584 58.200 0.003 0.000 0.991 170 S CB -0.251 63.032 63.200 0.137 0.000 0.823 170 S HN 0.414 nan 8.310 nan 0.000 0.469 171 K N 1.898 122.157 120.400 -0.235 0.000 2.097 171 K HA 0.236 4.555 4.320 -0.000 0.000 0.205 171 K C 2.495 178.980 176.600 -0.191 0.000 1.050 171 K CA 1.206 57.343 56.287 -0.250 0.000 0.938 171 K CB -1.104 31.112 32.500 -0.472 0.000 0.718 171 K HN 0.514 nan 8.250 nan 0.000 0.442 172 A N 1.135 123.807 122.820 -0.246 0.000 1.933 172 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 172 A C 2.373 179.818 177.584 -0.233 0.000 1.175 172 A CA 1.944 53.830 52.037 -0.251 0.000 0.628 172 A CB -0.462 18.413 19.000 -0.208 0.000 0.814 172 A HN 0.238 nan 8.150 nan 0.000 0.444 173 S N 0.523 116.161 115.700 -0.103 0.000 2.368 173 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 173 S C 2.355 176.937 174.600 -0.030 0.000 1.029 173 S CA 1.629 59.820 58.200 -0.015 0.000 0.988 173 S CB -0.460 62.749 63.200 0.015 0.000 0.838 173 S HN 0.908 nan 8.310 nan 0.000 0.462 174 S N 2.164 117.843 115.700 -0.035 0.000 2.399 174 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 174 S C 1.291 175.792 174.600 -0.164 0.000 1.022 174 S CA 1.338 59.502 58.200 -0.060 0.000 0.983 174 S CB -0.594 62.652 63.200 0.076 0.000 0.803 174 S HN 0.307 nan 8.310 nan 0.000 0.480 175 D N 1.333 121.701 120.400 -0.053 0.000 2.097 175 D HA -0.090 4.549 4.640 -0.000 0.000 0.195 175 D C 1.966 178.242 176.300 -0.039 0.000 0.989 175 D CA 1.451 55.441 54.000 -0.017 0.000 0.827 175 D CB -0.532 40.310 40.800 0.071 0.000 0.966 175 D HN 0.491 nan 8.370 nan 0.000 0.456 176 H N 0.140 119.212 119.070 0.004 0.000 2.353 176 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 176 H C 2.408 177.729 175.328 -0.011 0.000 1.090 176 H CA 0.599 56.630 56.048 -0.030 0.000 1.327 176 H CB -0.602 29.146 29.762 -0.023 0.000 1.383 176 H HN 0.180 nan 8.280 nan 0.000 0.508 177 L N -0.192 121.076 121.223 0.076 0.000 2.046 177 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 177 L C 2.638 179.470 176.870 -0.063 0.000 1.077 177 L CA 0.712 55.555 54.840 0.004 0.000 0.747 177 L CB -0.475 41.463 42.059 -0.202 0.000 0.896 177 L HN 0.066 nan 8.230 nan 0.000 0.432 178 V N -0.151 119.656 119.914 -0.177 0.000 2.343 178 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 178 V C 2.638 178.728 176.094 -0.006 0.000 1.051 178 V CA 1.721 63.909 62.300 -0.186 0.000 1.036 178 V CB -0.610 31.083 31.823 -0.217 0.000 0.654 178 V HN 0.427 nan 8.190 nan 0.000 0.451 179 R N 0.118 120.640 120.500 0.038 0.000 2.090 179 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 179 R C 2.423 178.768 176.300 0.074 0.000 1.110 179 R CA 1.322 57.452 56.100 0.050 0.000 0.973 179 R CB -0.578 29.744 30.300 0.037 0.000 0.869 179 R HN 0.517 nan 8.270 nan 0.000 0.440 180 A N 0.700 123.601 122.820 0.134 0.000 1.972 180 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 180 A C 1.795 179.461 177.584 0.137 0.000 1.169 180 A CA 0.729 52.840 52.037 0.123 0.000 0.635 180 A CB -0.773 18.341 19.000 0.190 0.000 0.810 180 A HN 0.475 nan 8.150 nan 0.000 0.446 181 W N -0.094 121.163 121.300 -0.072 0.000 2.467 181 W HA -0.128 4.532 4.660 -0.000 0.000 0.275 181 W C 2.490 178.979 176.519 -0.050 0.000 1.239 181 W CA 1.359 58.703 57.345 -0.001 0.000 1.266 181 W CB 0.008 29.441 29.460 -0.045 0.000 1.112 181 W HN 0.512 nan 8.180 nan 0.000 0.576 182 R N 0.962 121.530 120.500 0.113 0.000 2.057 182 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 182 R C 2.093 178.377 176.300 -0.026 0.000 1.136 182 R CA 1.505 57.611 56.100 0.009 0.000 0.952 182 R CB -0.912 29.389 30.300 0.003 0.000 0.848 182 R HN -0.093 nan 8.270 nan 0.000 0.430 183 R N -0.503 119.970 120.500 -0.045 0.000 2.189 183 R HA 0.031 4.370 4.340 -0.000 0.000 0.218 183 R C 1.497 177.704 176.300 -0.155 0.000 1.074 183 R CA 1.599 57.652 56.100 -0.079 0.000 0.991 183 R CB 0.050 30.307 30.300 -0.073 0.000 0.883 183 R HN 0.322 nan 8.270 nan 0.000 0.457 184 T N -0.886 113.498 114.554 -0.284 0.000 2.983 184 T HA 0.014 4.364 4.350 -0.000 0.000 0.250 184 T C 0.648 175.010 174.700 -0.563 0.000 1.037 184 T CA 0.877 62.649 62.100 -0.545 0.000 1.142 184 T CB 0.079 68.369 68.868 -0.964 0.000 0.876 184 T HN 0.194 nan 8.240 nan 0.000 0.455 185 Y N 0.069 120.288 120.300 -0.135 0.000 2.481 185 Y HA 0.469 5.018 4.550 -0.000 0.000 0.247 185 Y C 1.816 177.774 175.900 0.096 0.000 1.151 185 Y CA -0.536 57.535 58.100 -0.047 0.000 1.238 185 Y CB 0.186 38.576 38.460 -0.116 0.000 1.179 185 Y HN 0.274 nan 8.280 nan 0.000 0.524 186 G N 0.763 109.638 108.800 0.124 0.000 2.159 186 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.256 186 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.256 186 G C 0.034 174.803 174.900 -0.220 0.000 0.977 186 G CA 0.079 45.249 45.100 0.115 0.000 0.652 186 G HN 0.248 nan 8.290 nan 0.000 0.531 187 L N 3.012 123.968 121.223 -0.445 0.000 2.584 187 L HA 0.382 4.722 4.340 -0.000 0.000 0.272 187 L C -1.299 175.305 176.870 -0.444 0.000 1.195 187 L CA -1.341 52.964 54.840 -0.891 0.000 0.920 187 L CB 0.096 41.922 42.059 -0.389 0.000 1.173 187 L HN 0.059 nan 8.230 nan 0.000 0.489 188 P HA 0.091 nan 4.420 nan 0.000 0.268 188 P C -0.939 176.365 177.300 0.007 0.000 1.485 188 P CA -0.241 62.801 63.100 -0.095 0.000 1.102 188 P CB -0.294 31.416 31.700 0.018 0.000 1.501 189 T N 1.899 116.469 114.554 0.026 0.000 2.888 189 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 189 T C 0.006 174.767 174.700 0.102 0.000 1.017 189 T CA -0.872 61.302 62.100 0.124 0.000 1.022 189 T CB 1.482 70.405 68.868 0.092 0.000 1.013 189 T HN 0.147 nan 8.240 nan 0.000 0.465 190 I N 1.357 122.018 120.570 0.152 0.000 2.730 190 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 190 I C -1.012 175.213 176.117 0.180 0.000 1.089 190 I CA -1.447 59.903 61.300 0.082 0.000 1.041 190 I CB 2.584 40.571 38.000 -0.022 0.000 1.235 190 I HN 0.412 nan 8.210 nan 0.000 0.423 191 V N 3.109 123.097 119.914 0.124 0.000 2.531 191 V HA 0.512 4.632 4.120 -0.000 0.000 0.301 191 V C -0.187 175.997 176.094 0.150 0.000 1.034 191 V CA -0.461 61.957 62.300 0.198 0.000 0.865 191 V CB 2.139 34.069 31.823 0.179 0.000 0.995 191 V HN 0.886 nan 8.190 nan 0.000 0.424 192 T N 1.295 115.964 114.554 0.192 0.000 2.841 192 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 192 T C -0.686 174.054 174.700 0.068 0.000 1.000 192 T CA -0.864 61.336 62.100 0.167 0.000 0.977 192 T CB 1.464 70.480 68.868 0.248 0.000 0.979 192 T HN 0.532 nan 8.240 nan 0.000 0.446 193 N N 1.161 119.894 118.700 0.054 0.000 2.399 193 N HA 0.620 5.360 4.740 -0.000 0.000 0.280 193 N C -0.357 175.148 175.510 -0.008 0.000 1.008 193 N CA -0.723 52.314 53.050 -0.022 0.000 0.894 193 N CB 1.288 39.747 38.487 -0.046 0.000 1.273 193 N HN 1.043 nan 8.380 nan 0.000 0.486 194 C N 0.368 119.617 119.300 -0.084 0.000 2.630 194 C HA 0.874 5.334 4.460 -0.000 0.000 0.346 194 C C 0.912 175.833 174.990 -0.115 0.000 1.245 194 C CA -0.806 58.122 59.018 -0.149 0.000 1.804 194 C CB 0.768 28.241 27.740 -0.444 0.000 2.279 194 C HN 0.724 nan 8.230 nan 0.000 0.498 195 S N 1.044 116.690 115.700 -0.090 0.000 2.607 195 S HA 0.406 4.875 4.470 -0.000 0.000 0.272 195 S C -0.310 174.228 174.600 -0.103 0.000 1.166 195 S CA -0.444 57.721 58.200 -0.058 0.000 1.021 195 S CB -0.317 62.875 63.200 -0.013 0.000 1.113 195 S HN 0.853 nan 8.310 nan 0.000 0.531 196 N N 1.797 120.388 118.700 -0.181 0.000 2.411 196 N HA 0.167 4.907 4.740 -0.000 0.000 0.261 196 N C -0.410 175.134 175.510 0.057 0.000 1.248 196 N CA 0.382 53.295 53.050 -0.228 0.000 0.885 196 N CB -0.312 37.631 38.487 -0.906 0.000 1.062 196 N HN 0.494 nan 8.380 nan 0.000 0.471 197 N N 1.144 119.978 118.700 0.222 0.000 2.492 197 N HA 0.415 5.155 4.740 -0.000 0.000 0.289 197 N C -1.067 174.832 175.510 0.649 0.000 1.133 197 N CA -0.485 52.765 53.050 0.332 0.000 0.961 197 N CB 1.129 39.717 38.487 0.169 0.000 1.186 197 N HN 0.536 nan 8.380 nan 0.000 0.493 198 Y N -1.943 118.642 120.300 0.475 0.000 2.638 198 Y HA 0.750 5.300 4.550 -0.001 0.000 0.335 198 Y C -0.175 175.914 175.900 0.315 0.000 1.155 198 Y CA -0.781 57.605 58.100 0.477 0.000 1.046 198 Y CB 1.118 39.910 38.460 0.552 0.000 1.303 198 Y HN 0.742 nan 8.280 nan 0.000 0.460 199 G N 0.240 109.217 108.800 0.295 0.000 2.325 199 G HA2 0.277 4.237 3.960 -0.000 0.000 0.285 199 G HA3 0.277 4.237 3.960 -0.000 0.000 0.285 199 G C -3.453 171.404 174.900 -0.072 0.000 1.303 199 G CA -1.043 44.037 45.100 -0.034 0.000 0.970 199 G HN 0.571 nan 8.290 nan 0.000 0.490 200 P HA 0.372 nan 4.420 nan 0.000 0.268 200 P C -0.357 176.305 177.300 -1.064 0.000 1.208 200 P CA 0.857 62.997 63.100 -1.600 0.000 0.777 200 P CB -0.107 30.418 31.700 -1.958 0.000 0.875 201 Y N -3.216 115.987 120.300 -1.827 0.000 4.604 201 Y HA -0.289 4.260 4.550 -0.000 0.000 0.230 201 Y C 0.741 176.612 175.900 -0.048 0.000 1.066 201 Y CA 0.585 58.052 58.100 -1.055 0.000 1.990 201 Y CB -2.804 35.288 38.460 -0.613 0.000 1.619 201 Y HN 0.524 nan 8.280 nan 0.000 0.649 202 H N 0.110 119.192 119.070 0.020 0.000 2.646 202 H HA 0.263 4.819 4.556 -0.000 0.000 0.325 202 H C 0.365 175.956 175.328 0.438 0.000 1.075 202 H CA -1.019 54.925 56.048 -0.174 0.000 1.421 202 H CB 0.401 29.942 29.762 -0.368 0.000 1.461 202 H HN -0.036 nan 8.280 nan 0.000 0.525 203 F N 6.017 126.106 119.950 0.232 0.000 2.629 203 F HA -0.042 4.485 4.527 -0.000 0.000 0.369 203 F C -1.017 174.806 175.800 0.038 0.000 1.125 203 F CA -2.029 56.081 58.000 0.183 0.000 1.330 203 F CB 0.446 39.479 39.000 0.056 0.000 1.071 203 F HN 0.615 nan 8.300 nan 0.000 0.595 204 P HA -0.248 nan 4.420 nan 0.000 0.217 204 P C 0.959 178.234 177.300 -0.041 0.000 1.148 204 P CA 1.828 64.934 63.100 0.010 0.000 0.834 204 P CB -0.071 31.605 31.700 -0.039 0.000 0.783 205 E N -0.653 119.547 120.200 0.001 0.000 2.502 205 E HA -0.027 4.323 4.350 -0.000 0.000 0.194 205 E C 0.301 176.868 176.600 -0.054 0.000 1.062 205 E CA 0.384 56.772 56.400 -0.019 0.000 0.867 205 E CB -0.236 29.471 29.700 0.012 0.000 0.888 205 E HN 0.094 nan 8.360 nan 0.000 0.510 206 K N 1.268 121.590 120.400 -0.129 0.000 2.258 206 K HA 0.041 4.361 4.320 -0.000 0.000 0.264 206 K C 1.276 177.782 176.600 -0.158 0.000 1.007 206 K CA -0.397 55.753 56.287 -0.228 0.000 0.941 206 K CB 0.887 32.969 32.500 -0.697 0.000 0.966 206 K HN 0.044 nan 8.250 nan 0.000 0.480 207 L N 3.034 124.227 121.223 -0.050 0.000 1.965 207 L HA -0.265 4.075 4.340 -0.000 0.000 0.226 207 L C 1.962 178.789 176.870 -0.073 0.000 1.083 207 L CA 1.943 56.789 54.840 0.010 0.000 0.790 207 L CB -0.705 41.440 42.059 0.143 0.000 0.898 207 L HN 0.724 nan 8.230 nan 0.000 0.439 208 I N -0.648 119.866 120.570 -0.094 0.000 2.179 208 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 208 I C -0.252 175.746 176.117 -0.198 0.000 1.088 208 I CA 1.434 62.642 61.300 -0.154 0.000 1.357 208 I CB -1.506 36.419 38.000 -0.125 0.000 1.051 208 I HN 0.309 nan 8.210 nan 0.000 0.409 209 P HA -0.165 nan 4.420 nan 0.000 0.217 209 P C 1.809 178.910 177.300 -0.331 0.000 1.150 209 P CA 1.029 63.838 63.100 -0.485 0.000 0.832 209 P CB 0.042 31.458 31.700 -0.474 0.000 0.787 210 L N -0.477 120.620 121.223 -0.210 0.000 2.046 210 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 210 L C 2.116 178.900 176.870 -0.143 0.000 1.077 210 L CA 1.868 56.621 54.840 -0.144 0.000 0.747 210 L CB -1.204 40.802 42.059 -0.088 0.000 0.896 210 L HN -0.178 nan 8.230 nan 0.000 0.432 211 V N -0.211 119.613 119.914 -0.151 0.000 2.343 211 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 211 V C 2.497 178.487 176.094 -0.173 0.000 1.051 211 V CA 2.112 64.319 62.300 -0.154 0.000 1.036 211 V CB -0.451 31.277 31.823 -0.159 0.000 0.654 211 V HN 0.414 nan 8.190 nan 0.000 0.451 212 I N -0.510 119.940 120.570 -0.200 0.000 2.179 212 I HA -0.244 3.925 4.170 -0.000 0.000 0.242 212 I C 2.317 178.333 176.117 -0.168 0.000 1.088 212 I CA 1.571 62.752 61.300 -0.199 0.000 1.357 212 I CB -0.360 37.517 38.000 -0.204 0.000 1.051 212 I HN 0.255 nan 8.210 nan 0.000 0.409 213 L N 0.266 121.390 121.223 -0.165 0.000 2.005 213 L HA -0.190 4.149 4.340 -0.000 0.000 0.207 213 L C 2.223 179.044 176.870 -0.083 0.000 1.072 213 L CA 1.746 56.523 54.840 -0.105 0.000 0.744 213 L CB -0.883 41.118 42.059 -0.097 0.000 0.895 213 L HN 0.304 nan 8.230 nan 0.000 0.433 214 N N -0.040 118.605 118.700 -0.090 0.000 2.104 214 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 214 N C 1.915 177.392 175.510 -0.054 0.000 1.024 214 N CA 1.090 54.098 53.050 -0.069 0.000 0.853 214 N CB -0.130 38.310 38.487 -0.078 0.000 1.008 214 N HN 0.332 nan 8.380 nan 0.000 0.424 215 A N 1.352 124.122 122.820 -0.083 0.000 1.883 215 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 215 A C 2.168 179.756 177.584 0.007 0.000 1.186 215 A CA 1.146 53.147 52.037 -0.061 0.000 0.624 215 A CB -0.743 18.139 19.000 -0.196 0.000 0.822 215 A HN 0.172 nan 8.150 nan 0.000 0.444 216 L N -0.796 120.386 121.223 -0.069 0.000 2.056 216 L HA -0.160 4.179 4.340 -0.000 0.000 0.207 216 L C 2.295 179.198 176.870 0.056 0.000 1.078 216 L CA 1.438 56.283 54.840 0.007 0.000 0.749 216 L CB -0.625 41.409 42.059 -0.041 0.000 0.901 216 L HN 0.417 nan 8.230 nan 0.000 0.433 217 E N 0.203 120.411 120.200 0.013 0.000 2.510 217 E HA -0.115 4.235 4.350 -0.000 0.000 0.202 217 E C 1.448 178.061 176.600 0.022 0.000 1.072 217 E CA 0.478 56.884 56.400 0.010 0.000 0.883 217 E CB -0.199 29.494 29.700 -0.012 0.000 0.818 217 E HN 0.606 nan 8.360 nan 0.000 0.548 218 G N 1.811 110.644 108.800 0.055 0.000 2.175 218 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 218 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 218 G C 0.243 175.152 174.900 0.014 0.000 0.979 218 G CA 0.676 45.807 45.100 0.052 0.000 0.663 218 G HN 0.218 nan 8.290 nan 0.000 0.533 219 K N 0.965 121.364 120.400 -0.002 0.000 2.149 219 K HA 0.378 4.697 4.320 -0.000 0.000 0.245 219 K C -1.985 174.594 176.600 -0.035 0.000 1.024 219 K CA -1.175 55.098 56.287 -0.023 0.000 0.899 219 K CB 0.580 33.060 32.500 -0.033 0.000 1.038 219 K HN 0.127 nan 8.250 nan 0.000 0.496 220 P HA 0.105 nan 4.420 nan 0.000 0.278 220 P C -0.806 176.430 177.300 -0.105 0.000 1.238 220 P CA 0.004 63.061 63.100 -0.072 0.000 0.794 220 P CB 0.507 32.165 31.700 -0.070 0.000 0.955 221 L N 3.780 124.921 121.223 -0.138 0.000 2.417 221 L HA 0.314 4.653 4.340 -0.000 0.000 0.258 221 L C -1.920 174.796 176.870 -0.256 0.000 1.088 221 L CA -2.110 52.618 54.840 -0.187 0.000 0.975 221 L CB 0.865 42.804 42.059 -0.199 0.000 1.341 221 L HN 0.152 nan 8.230 nan 0.000 0.431 222 P HA 0.091 nan 4.420 nan 0.000 0.270 222 P C -0.530 176.434 177.300 -0.561 0.000 1.242 222 P CA -0.065 62.809 63.100 -0.376 0.000 0.768 222 P CB 1.159 32.658 31.700 -0.335 0.000 0.820 223 I N 4.931 125.160 120.570 -0.569 0.000 2.331 223 I HA 0.117 4.287 4.170 -0.000 0.000 0.292 223 I C 1.577 177.450 176.117 -0.407 0.000 0.998 223 I CA -0.810 60.166 61.300 -0.539 0.000 1.267 223 I CB 0.168 37.735 38.000 -0.722 0.000 1.386 223 I HN 0.375 nan 8.210 nan 0.000 0.476 224 Y N 4.839 125.115 120.300 -0.040 0.000 2.133 224 Y HA -0.068 4.482 4.550 -0.000 0.000 0.287 224 Y C 2.023 177.969 175.900 0.076 0.000 1.134 224 Y CA 1.623 59.736 58.100 0.022 0.000 1.133 224 Y CB -0.257 38.224 38.460 0.036 0.000 0.987 224 Y HN 0.669 nan 8.280 nan 0.000 0.502 225 G N -0.854 108.110 108.800 0.274 0.000 2.851 225 G HA2 0.165 4.124 3.960 -0.000 0.000 0.208 225 G HA3 0.165 4.124 3.960 -0.000 0.000 0.208 225 G C 0.610 175.682 174.900 0.285 0.000 1.894 225 G CA -0.357 44.884 45.100 0.235 0.000 0.732 225 G HN 0.029 nan 8.290 nan 0.000 0.802 226 K N 0.272 120.815 120.400 0.239 0.000 2.358 226 K HA 0.312 4.632 4.320 -0.000 0.000 0.197 226 K C 1.023 177.789 176.600 0.277 0.000 1.025 226 K CA 0.410 56.854 56.287 0.262 0.000 1.104 226 K CB 1.048 33.634 32.500 0.143 0.000 0.855 226 K HN 0.716 nan 8.250 nan 0.000 0.531 227 G N 2.317 111.256 108.800 0.231 0.000 2.176 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.252 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.252 227 G C 0.363 175.363 174.900 0.166 0.000 1.024 227 G CA 0.484 45.694 45.100 0.184 0.000 0.755 227 G HN 0.269 nan 8.290 nan 0.000 0.507 228 D N 0.171 120.665 120.400 0.158 0.000 2.092 228 D HA -0.056 4.584 4.640 -0.000 0.000 0.193 228 D C 1.653 178.043 176.300 0.149 0.000 0.994 228 D CA 1.001 55.089 54.000 0.146 0.000 0.828 228 D CB -0.088 40.745 40.800 0.055 0.000 0.963 228 D HN 0.680 nan 8.370 nan 0.000 0.450 229 Q N 0.352 120.182 119.800 0.051 0.000 2.549 229 Q HA -0.057 4.282 4.340 -0.000 0.000 0.347 229 Q C -0.032 175.973 176.000 0.009 0.000 1.081 229 Q CA 0.649 56.431 55.803 -0.034 0.000 1.093 229 Q CB 0.615 29.303 28.738 -0.085 0.000 1.067 229 Q HN 0.336 nan 8.270 nan 0.000 0.398 230 I N 3.688 124.230 120.570 -0.048 0.000 2.441 230 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 230 I C 0.024 176.074 176.117 -0.111 0.000 0.994 230 I CA -0.711 60.557 61.300 -0.053 0.000 1.144 230 I CB 1.312 39.255 38.000 -0.096 0.000 1.314 230 I HN 0.435 nan 8.210 nan 0.000 0.445 231 R N 3.030 123.496 120.500 -0.056 0.000 2.740 231 R HA 0.311 4.651 4.340 -0.000 0.000 0.273 231 R C -1.436 174.741 176.300 -0.204 0.000 0.998 231 R CA -0.906 55.090 56.100 -0.174 0.000 0.900 231 R CB 1.995 32.079 30.300 -0.361 0.000 1.223 231 R HN 0.506 nan 8.270 nan 0.000 0.466 232 D N 1.367 121.636 120.400 -0.219 0.000 2.359 232 D HA 0.179 4.819 4.640 -0.000 0.000 0.230 232 D C -0.797 175.396 176.300 -0.179 0.000 1.118 232 D CA -0.302 53.642 54.000 -0.093 0.000 0.844 232 D CB 0.456 41.257 40.800 0.002 0.000 1.059 232 D HN 0.216 nan 8.370 nan 0.000 0.493 233 W N 4.557 125.948 121.300 0.152 0.000 2.331 233 W HA 0.338 4.997 4.660 -0.000 0.000 0.306 233 W C -0.015 176.818 176.519 0.523 0.000 1.162 233 W CA -0.951 56.604 57.345 0.350 0.000 1.232 233 W CB 0.752 30.398 29.460 0.310 0.000 1.235 233 W HN 0.235 nan 8.180 nan 0.000 0.479 234 L N 5.467 127.051 121.223 0.602 0.000 2.296 234 L HA 0.436 4.775 4.340 -0.000 0.000 0.286 234 L C -0.831 176.193 176.870 0.258 0.000 1.023 234 L CA -1.147 53.940 54.840 0.412 0.000 0.812 234 L CB 0.285 42.444 42.059 0.168 0.000 1.223 234 L HN 0.380 nan 8.230 nan 0.000 0.421 235 Y N 4.220 124.504 120.300 -0.026 0.000 2.442 235 Y HA 0.085 4.635 4.550 -0.001 0.000 0.330 235 Y C 1.186 176.948 175.900 -0.230 0.000 1.129 235 Y CA 0.670 58.495 58.100 -0.457 0.000 1.365 235 Y CB 1.316 39.611 38.460 -0.274 0.000 1.233 235 Y HN 0.611 nan 8.280 nan 0.000 0.529 236 V N 5.568 125.015 119.914 -0.779 0.000 2.324 236 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 236 V C 1.812 177.618 176.094 -0.481 0.000 1.060 236 V CA 2.793 64.726 62.300 -0.612 0.000 1.042 236 V CB -0.242 31.079 31.823 -0.838 0.000 0.650 236 V HN 0.965 nan 8.190 nan 0.000 0.450 237 E N -0.976 118.868 120.200 -0.592 0.000 2.204 237 E HA -0.220 4.129 4.350 -0.000 0.000 0.195 237 E C 1.906 178.467 176.600 -0.064 0.000 0.990 237 E CA 1.314 57.563 56.400 -0.251 0.000 0.821 237 E CB -0.104 29.564 29.700 -0.054 0.000 0.750 237 E HN 0.653 nan 8.360 nan 0.000 0.477 238 D N -0.519 119.936 120.400 0.092 0.000 2.123 238 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 238 D C 1.735 178.188 176.300 0.254 0.000 0.976 238 D CA 0.848 55.009 54.000 0.268 0.000 0.831 238 D CB -0.193 40.840 40.800 0.389 0.000 0.974 238 D HN 0.350 nan 8.370 nan 0.000 0.469 239 H N 0.368 119.415 119.070 -0.038 0.000 2.319 239 H HA -0.116 4.439 4.556 -0.001 0.000 0.299 239 H C 1.932 177.113 175.328 -0.244 0.000 1.092 239 H CA 1.348 57.288 56.048 -0.181 0.000 1.302 239 H CB 0.302 29.933 29.762 -0.219 0.000 1.373 239 H HN 0.070 nan 8.280 nan 0.000 0.497 240 A N 1.228 123.897 122.820 -0.252 0.000 1.908 240 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 240 A C 2.463 179.827 177.584 -0.367 0.000 1.181 240 A CA 1.613 53.432 52.037 -0.363 0.000 0.627 240 A CB -0.510 18.276 19.000 -0.356 0.000 0.818 240 A HN 0.454 nan 8.150 nan 0.000 0.445 241 R N -0.813 119.488 120.500 -0.331 0.000 2.075 241 R HA -0.041 4.298 4.340 -0.000 0.000 0.232 241 R C 2.551 178.795 176.300 -0.093 0.000 1.126 241 R CA 1.145 57.088 56.100 -0.263 0.000 0.963 241 R CB -0.463 29.819 30.300 -0.030 0.000 0.858 241 R HN 0.517 nan 8.270 nan 0.000 0.435 242 A N 1.361 124.030 122.820 -0.252 0.000 1.908 242 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 242 A C 2.187 179.563 177.584 -0.347 0.000 1.181 242 A CA 1.218 52.832 52.037 -0.705 0.000 0.627 242 A CB -0.600 17.504 19.000 -1.492 0.000 0.818 242 A HN 0.177 nan 8.150 nan 0.000 0.445 243 L N -1.442 119.639 121.223 -0.237 0.000 2.012 243 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 243 L C 2.765 179.643 176.870 0.013 0.000 1.073 243 L CA 1.809 56.601 54.840 -0.079 0.000 0.748 243 L CB -0.823 41.099 42.059 -0.228 0.000 0.891 243 L HN 0.630 nan 8.230 nan 0.000 0.431 244 H N 0.072 119.099 119.070 -0.071 0.000 2.353 244 H HA -0.218 4.338 4.556 -0.000 0.000 0.300 244 H C 2.328 177.651 175.328 -0.009 0.000 1.090 244 H CA 1.958 58.010 56.048 0.006 0.000 1.327 244 H CB 0.085 29.916 29.762 0.115 0.000 1.383 244 H HN 0.259 nan 8.280 nan 0.000 0.508 245 M N 0.146 119.751 119.600 0.009 0.000 2.080 245 M HA -0.180 4.299 4.480 -0.000 0.000 0.260 245 M C 2.346 178.544 176.300 -0.170 0.000 1.068 245 M CA 1.607 56.874 55.300 -0.055 0.000 1.109 245 M CB -0.019 32.579 32.600 -0.003 0.000 1.342 245 M HN 0.106 nan 8.290 nan 0.000 0.405 246 V N -1.013 118.769 119.914 -0.220 0.000 2.358 246 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 246 V C 2.173 178.112 176.094 -0.258 0.000 1.047 246 V CA 1.721 63.839 62.300 -0.303 0.000 1.035 246 V CB -0.540 31.049 31.823 -0.390 0.000 0.658 246 V HN 0.480 nan 8.190 nan 0.000 0.452 247 V N 0.794 120.592 119.914 -0.193 0.000 2.626 247 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 247 V C 2.497 178.489 176.094 -0.169 0.000 1.067 247 V CA 2.585 64.803 62.300 -0.137 0.000 1.081 247 V CB -0.223 31.591 31.823 -0.014 0.000 0.686 247 V HN 0.871 nan 8.190 nan 0.000 0.468 248 T N -3.768 110.648 114.554 -0.229 0.000 3.039 248 T HA 0.104 4.453 4.350 -0.000 0.000 0.250 248 T C 1.361 175.997 174.700 -0.107 0.000 1.052 248 T CA 0.544 62.529 62.100 -0.192 0.000 1.125 248 T CB 0.045 68.739 68.868 -0.290 0.000 0.908 248 T HN 0.458 nan 8.240 nan 0.000 0.473 249 E N 1.147 121.283 120.200 -0.106 0.000 2.562 249 E HA 0.301 4.651 4.350 -0.000 0.000 0.214 249 E C 1.084 177.658 176.600 -0.044 0.000 0.979 249 E CA -0.106 56.258 56.400 -0.059 0.000 1.002 249 E CB 0.492 30.160 29.700 -0.053 0.000 1.048 249 E HN 0.579 nan 8.360 nan 0.000 0.488 250 G N 1.502 110.263 108.800 -0.065 0.000 2.544 250 G HA2 0.087 4.047 3.960 -0.000 0.000 0.242 250 G HA3 0.087 4.047 3.960 -0.000 0.000 0.242 250 G C -0.164 174.794 174.900 0.096 0.000 1.247 250 G CA -0.250 44.873 45.100 0.039 0.000 0.840 250 G HN -0.079 nan 8.290 nan 0.000 0.578 251 K N 1.358 121.867 120.400 0.181 0.000 2.211 251 K HA 0.517 4.837 4.320 -0.000 0.000 0.275 251 K C 0.549 177.185 176.600 0.059 0.000 1.024 251 K CA -0.611 55.738 56.287 0.103 0.000 0.887 251 K CB 0.858 33.422 32.500 0.106 0.000 1.084 251 K HN 0.580 nan 8.250 nan 0.000 0.463 252 A N 2.810 125.658 122.820 0.047 0.000 2.584 252 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 252 A C 1.158 178.748 177.584 0.010 0.000 1.043 252 A CA 1.115 53.171 52.037 0.033 0.000 0.756 252 A CB -0.624 18.405 19.000 0.049 0.000 0.963 252 A HN 1.159 nan 8.150 nan 0.000 0.511 253 G N 1.197 109.994 108.800 -0.005 0.000 2.157 253 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 253 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 253 G C 0.008 174.867 174.900 -0.068 0.000 0.979 253 G CA 0.422 45.509 45.100 -0.023 0.000 0.650 253 G HN 0.821 nan 8.290 nan 0.000 0.529 254 E N 0.358 120.486 120.200 -0.120 0.000 2.222 254 E HA 0.646 4.996 4.350 -0.000 0.000 0.272 254 E C -0.225 176.134 176.600 -0.402 0.000 0.982 254 E CA -0.125 56.100 56.400 -0.291 0.000 0.842 254 E CB 1.483 30.936 29.700 -0.412 0.000 1.144 254 E HN 0.132 nan 8.360 nan 0.000 0.397 255 T N 1.916 116.181 114.554 -0.481 0.000 2.829 255 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 255 T C -1.063 173.351 174.700 -0.477 0.000 0.999 255 T CA -0.502 61.400 62.100 -0.329 0.000 0.983 255 T CB 0.338 69.155 68.868 -0.084 0.000 0.968 255 T HN 0.194 nan 8.240 nan 0.000 0.446 256 Y N 1.843 122.165 120.300 0.038 0.000 2.361 256 Y HA 0.443 4.992 4.550 -0.000 0.000 0.337 256 Y C 0.281 176.207 175.900 0.044 0.000 0.965 256 Y CA -1.311 56.806 58.100 0.029 0.000 1.091 256 Y CB 1.244 39.691 38.460 -0.021 0.000 1.182 256 Y HN 0.459 nan 8.280 nan 0.000 0.450 257 N N 3.406 122.234 118.700 0.214 0.000 2.518 257 N HA 0.522 5.262 4.740 -0.000 0.000 0.283 257 N C -0.941 174.644 175.510 0.124 0.000 1.119 257 N CA -0.198 52.949 53.050 0.161 0.000 0.983 257 N CB 1.106 39.681 38.487 0.147 0.000 1.139 257 N HN 0.564 nan 8.380 nan 0.000 0.465 258 I N 0.556 121.161 120.570 0.058 0.000 2.478 258 I HA 0.547 4.717 4.170 -0.000 0.000 0.287 258 I C 0.473 176.625 176.117 0.058 0.000 1.042 258 I CA -0.710 60.580 61.300 -0.017 0.000 1.067 258 I CB 1.985 39.852 38.000 -0.222 0.000 1.233 258 I HN 0.416 nan 8.210 nan 0.000 0.431 259 G N 2.646 111.601 108.800 0.259 0.000 2.694 259 G HA2 0.500 4.459 3.960 -0.000 0.000 0.290 259 G HA3 0.500 4.459 3.960 -0.000 0.000 0.290 259 G C 0.211 175.396 174.900 0.475 0.000 1.386 259 G CA -0.511 44.757 45.100 0.280 0.000 0.872 259 G HN 0.664 nan 8.290 nan 0.000 0.475 260 G N -1.274 107.753 108.800 0.378 0.000 3.181 260 G HA2 0.306 4.266 3.960 -0.000 0.000 0.219 260 G HA3 0.306 4.266 3.960 -0.000 0.000 0.219 260 G C 0.556 175.685 174.900 0.382 0.000 1.182 260 G CA 0.132 45.464 45.100 0.385 0.000 0.791 260 G HN 0.943 nan 8.290 nan 0.000 0.537 261 H N -0.567 118.598 119.070 0.159 0.000 2.748 261 H HA -0.218 4.338 4.556 -0.000 0.000 0.322 261 H C 0.431 175.815 175.328 0.093 0.000 1.208 261 H CA 0.786 56.895 56.048 0.102 0.000 1.151 261 H CB -1.488 28.311 29.762 0.063 0.000 1.505 261 H HN 0.789 nan 8.280 nan 0.000 0.429 262 N N -0.127 118.687 118.700 0.190 0.000 3.277 262 N HA 0.514 5.253 4.740 -0.000 0.000 0.278 262 N C -1.473 174.073 175.510 0.059 0.000 1.544 262 N CA -0.972 52.154 53.050 0.125 0.000 0.869 262 N CB 2.112 40.699 38.487 0.167 0.000 1.584 262 N HN 0.284 nan 8.380 nan 0.000 0.564 263 E N -0.716 119.492 120.200 0.014 0.000 2.343 263 E HA 0.378 4.728 4.350 -0.000 0.000 0.286 263 E C -1.767 174.804 176.600 -0.048 0.000 0.915 263 E CA -0.747 55.639 56.400 -0.023 0.000 0.784 263 E CB 0.938 30.609 29.700 -0.049 0.000 1.251 263 E HN 0.459 nan 8.360 nan 0.000 0.407 264 K N 2.869 123.251 120.400 -0.030 0.000 2.498 264 K HA 0.437 4.756 4.320 -0.000 0.000 0.254 264 K C -0.943 175.668 176.600 0.018 0.000 0.933 264 K CA -0.867 55.380 56.287 -0.066 0.000 0.806 264 K CB 2.194 34.525 32.500 -0.281 0.000 1.301 264 K HN 0.365 nan 8.250 nan 0.000 0.432 265 K N 1.164 121.570 120.400 0.010 0.000 2.154 265 K HA 0.232 4.552 4.320 -0.000 0.000 0.264 265 K C 1.065 177.715 176.600 0.084 0.000 1.008 265 K CA -0.188 56.135 56.287 0.060 0.000 0.937 265 K CB 0.944 33.485 32.500 0.068 0.000 1.002 265 K HN 0.524 nan 8.250 nan 0.000 0.469 266 N N 1.260 120.032 118.700 0.120 0.000 2.094 266 N HA -0.229 4.510 4.740 -0.000 0.000 0.191 266 N C 1.840 177.402 175.510 0.087 0.000 1.023 266 N CA 0.868 53.989 53.050 0.118 0.000 0.857 266 N CB -0.079 38.500 38.487 0.153 0.000 1.013 266 N HN 0.449 nan 8.380 nan 0.000 0.426 267 L N 1.451 122.748 121.223 0.125 0.000 2.081 267 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 267 L C 1.478 178.510 176.870 0.270 0.000 1.080 267 L CA 1.620 56.575 54.840 0.192 0.000 0.754 267 L CB -0.219 41.991 42.059 0.252 0.000 0.893 267 L HN 0.151 nan 8.230 nan 0.000 0.433 268 D N -0.849 119.652 120.400 0.169 0.000 2.178 268 D HA -0.145 4.494 4.640 -0.000 0.000 0.202 268 D C 2.288 178.673 176.300 0.142 0.000 0.974 268 D CA 1.440 55.533 54.000 0.154 0.000 0.841 268 D CB 0.044 40.873 40.800 0.049 0.000 0.953 268 D HN 0.306 nan 8.370 nan 0.000 0.478 269 V N 0.846 120.787 119.914 0.044 0.000 2.307 269 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 269 V C 2.704 178.794 176.094 -0.005 0.000 1.045 269 V CA 0.990 63.291 62.300 0.002 0.000 1.024 269 V CB -0.430 31.281 31.823 -0.187 0.000 0.651 269 V HN 0.041 nan 8.190 nan 0.000 0.449 270 V N -0.832 119.059 119.914 -0.039 0.000 2.343 270 V HA -0.247 3.872 4.120 -0.000 0.000 0.247 270 V C 2.188 178.185 176.094 -0.162 0.000 1.051 270 V CA 2.129 64.344 62.300 -0.141 0.000 1.036 270 V CB -0.797 30.889 31.823 -0.229 0.000 0.654 270 V HN 0.434 nan 8.190 nan 0.000 0.451 271 F N 0.788 120.728 119.950 -0.017 0.000 2.171 271 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 271 F C 2.598 178.400 175.800 0.004 0.000 1.090 271 F CA 1.985 59.986 58.000 0.002 0.000 1.293 271 F CB -0.757 38.254 39.000 0.018 0.000 1.013 271 F HN 0.092 nan 8.300 nan 0.000 0.486 272 T N 0.515 115.179 114.554 0.183 0.000 2.746 272 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 272 T C 2.090 176.789 174.700 -0.002 0.000 1.039 272 T CA 1.440 63.603 62.100 0.105 0.000 1.142 272 T CB -0.418 68.540 68.868 0.150 0.000 0.866 272 T HN 0.177 nan 8.240 nan 0.000 0.444 273 I N 0.703 121.239 120.570 -0.056 0.000 2.226 273 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 273 I C 2.648 178.694 176.117 -0.119 0.000 1.100 273 I CA 0.795 62.023 61.300 -0.119 0.000 1.374 273 I CB -0.485 37.421 38.000 -0.156 0.000 1.057 273 I HN 0.320 nan 8.210 nan 0.000 0.413 274 C N 0.747 119.990 119.300 -0.094 0.000 2.413 274 C HA -0.177 4.282 4.460 -0.000 0.000 0.276 274 C C 2.451 177.470 174.990 0.048 0.000 1.248 274 C CA 0.869 59.861 59.018 -0.044 0.000 1.742 274 C CB -1.037 26.675 27.740 -0.046 0.000 2.017 274 C HN 0.526 nan 8.230 nan 0.000 0.481 275 D N 0.764 121.202 120.400 0.064 0.000 2.117 275 D HA -0.080 4.559 4.640 -0.000 0.000 0.197 275 D C 2.075 178.402 176.300 0.045 0.000 0.987 275 D CA 1.062 55.112 54.000 0.083 0.000 0.829 275 D CB -0.466 40.388 40.800 0.090 0.000 0.961 275 D HN 0.434 nan 8.370 nan 0.000 0.460 276 L N 0.216 121.436 121.223 -0.004 0.000 2.056 276 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 276 L C 2.456 179.307 176.870 -0.033 0.000 1.078 276 L CA 0.568 55.393 54.840 -0.025 0.000 0.749 276 L CB -0.255 41.768 42.059 -0.060 0.000 0.901 276 L HN 0.029 nan 8.230 nan 0.000 0.433 277 L N -0.584 120.576 121.223 -0.105 0.000 2.362 277 L HA -0.188 4.152 4.340 -0.000 0.000 0.219 277 L C 1.840 178.775 176.870 0.108 0.000 1.134 277 L CA 0.668 55.374 54.840 -0.224 0.000 0.807 277 L CB -0.440 41.148 42.059 -0.786 0.000 0.927 277 L HN 0.309 nan 8.230 nan 0.000 0.447 278 D N -0.474 120.061 120.400 0.226 0.000 2.183 278 D HA -0.147 4.493 4.640 -0.000 0.000 0.205 278 D C 1.974 178.359 176.300 0.140 0.000 0.962 278 D CA 0.729 54.897 54.000 0.280 0.000 0.849 278 D CB 0.321 41.238 40.800 0.196 0.000 0.978 278 D HN 0.347 nan 8.370 nan 0.000 0.488 279 E N 0.028 120.280 120.200 0.087 0.000 2.028 279 E HA -0.059 4.290 4.350 -0.000 0.000 0.190 279 E C 0.538 177.165 176.600 0.046 0.000 0.984 279 E CA 0.520 56.950 56.400 0.051 0.000 0.800 279 E CB 0.260 29.977 29.700 0.029 0.000 0.758 279 E HN 0.160 nan 8.360 nan 0.000 0.448 280 I N 0.462 121.055 120.570 0.038 0.000 2.677 280 I HA -0.003 4.167 4.170 -0.000 0.000 0.305 280 I C 0.313 176.465 176.117 0.058 0.000 0.988 280 I CA -0.723 60.594 61.300 0.029 0.000 1.260 280 I CB 1.861 39.864 38.000 0.004 0.000 1.410 280 I HN -0.098 nan 8.210 nan 0.000 0.523 281 V N 3.196 123.144 119.914 0.057 0.000 5.691 281 V HA -0.184 3.936 4.120 -0.000 0.000 0.288 281 V C -2.266 173.937 176.094 0.182 0.000 0.615 281 V CA -0.235 62.123 62.300 0.097 0.000 0.619 281 V CB -2.331 29.542 31.823 0.083 0.000 0.296 281 V HN 0.621 nan 8.190 nan 0.000 0.834 282 P HA 0.257 nan 4.420 nan 0.000 0.266 282 P C 0.440 177.751 177.300 0.019 0.000 1.195 282 P CA 0.336 63.482 63.100 0.077 0.000 0.768 282 P CB 0.377 32.102 31.700 0.042 0.000 0.838 283 K N 1.480 121.837 120.400 -0.072 0.000 3.147 283 K HA 0.505 4.825 4.320 -0.000 0.000 0.190 283 K C -0.237 176.281 176.600 -0.137 0.000 1.094 283 K CA -0.502 55.712 56.287 -0.122 0.000 1.024 283 K CB -0.281 32.103 32.500 -0.193 0.000 0.700 283 K HN 0.325 nan 8.250 nan 0.000 0.424 284 A N 0.603 123.368 122.820 -0.092 0.000 2.208 284 A HA -0.136 4.184 4.320 -0.000 0.000 0.277 284 A C -0.171 177.351 177.584 -0.102 0.000 1.377 284 A CA 1.559 53.550 52.037 -0.077 0.000 0.758 284 A CB -1.970 16.999 19.000 -0.053 0.000 1.122 284 A HN 0.660 nan 8.150 nan 0.000 0.350 285 T N -0.318 114.156 114.554 -0.132 0.000 3.780 285 T HA 0.130 4.480 4.350 -0.000 0.000 0.306 285 T C -0.365 174.205 174.700 -0.216 0.000 0.716 285 T CA 0.052 62.066 62.100 -0.144 0.000 0.957 285 T CB -0.214 68.562 68.868 -0.154 0.000 1.310 285 T HN 1.690 nan 8.240 nan 0.000 0.457 286 S N 1.316 116.942 115.700 -0.123 0.000 2.560 286 S HA 0.230 4.700 4.470 -0.000 0.000 0.284 286 S C 1.144 175.673 174.600 -0.118 0.000 1.327 286 S CA -0.073 58.070 58.200 -0.096 0.000 1.055 286 S CB 0.215 63.423 63.200 0.013 0.000 0.868 286 S HN 0.541 nan 8.310 nan 0.000 0.506 287 Y N 3.258 123.540 120.300 -0.030 0.000 2.483 287 Y HA -0.080 4.470 4.550 -0.000 0.000 0.291 287 Y C 2.281 178.124 175.900 -0.095 0.000 1.143 287 Y CA 1.129 59.193 58.100 -0.060 0.000 1.289 287 Y CB -0.191 38.230 38.460 -0.065 0.000 0.983 287 Y HN 0.655 nan 8.280 nan 0.000 0.556 288 R N -0.085 120.435 120.500 0.034 0.000 2.115 288 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 288 R C 1.855 178.127 176.300 -0.046 0.000 1.111 288 R CA 1.112 57.170 56.100 -0.070 0.000 0.976 288 R CB -0.337 29.983 30.300 0.033 0.000 0.870 288 R HN 0.294 nan 8.270 nan 0.000 0.445 289 E N 1.563 121.755 120.200 -0.013 0.000 2.164 289 E HA -0.302 4.048 4.350 -0.000 0.000 0.206 289 E C 1.883 178.467 176.600 -0.028 0.000 1.032 289 E CA 1.695 58.085 56.400 -0.016 0.000 0.832 289 E CB -0.178 29.499 29.700 -0.038 0.000 0.742 289 E HN 0.560 nan 8.360 nan 0.000 0.460 290 Q N -0.049 119.727 119.800 -0.040 0.000 2.297 290 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 290 Q C 0.785 176.732 176.000 -0.089 0.000 0.962 290 Q CA 0.092 55.865 55.803 -0.050 0.000 0.879 290 Q CB -0.021 28.701 28.738 -0.028 0.000 0.947 290 Q HN 0.315 nan 8.270 nan 0.000 0.462 291 I N 2.265 122.759 120.570 -0.128 0.000 2.668 291 I HA -0.047 4.123 4.170 -0.000 0.000 0.285 291 I C 0.467 176.507 176.117 -0.129 0.000 1.168 291 I CA 0.335 61.519 61.300 -0.194 0.000 1.424 291 I CB 0.248 38.076 38.000 -0.285 0.000 1.377 291 I HN 0.040 nan 8.210 nan 0.000 0.560 292 T N 3.135 117.575 114.554 -0.191 0.000 2.906 292 T HA 0.488 4.837 4.350 -0.000 0.000 0.295 292 T C -0.939 173.642 174.700 -0.198 0.000 1.061 292 T CA -0.746 61.299 62.100 -0.092 0.000 1.000 292 T CB 1.312 70.141 68.868 -0.066 0.000 1.103 292 T HN 0.239 nan 8.240 nan 0.000 0.486 293 Y N 2.185 122.455 120.300 -0.050 0.000 2.385 293 Y HA 0.502 5.052 4.550 -0.001 0.000 0.341 293 Y C 0.860 176.733 175.900 -0.045 0.000 0.965 293 Y CA -0.656 57.417 58.100 -0.045 0.000 1.180 293 Y CB 0.993 39.448 38.460 -0.010 0.000 1.139 293 Y HN 0.781 nan 8.280 nan 0.000 0.502 294 V N 0.382 120.305 119.914 0.015 0.000 3.463 294 V HA 0.915 5.035 4.120 -0.000 0.000 0.302 294 V C 0.569 176.708 176.094 0.074 0.000 1.097 294 V CA -1.080 61.227 62.300 0.012 0.000 1.003 294 V CB 0.702 32.482 31.823 -0.072 0.000 1.229 294 V HN 0.713 nan 8.190 nan 0.000 0.444 295 A N 0.749 123.614 122.820 0.074 0.000 2.280 295 A HA 0.616 4.936 4.320 -0.000 0.000 0.268 295 A C -0.082 177.578 177.584 0.127 0.000 1.111 295 A CA 0.182 52.269 52.037 0.084 0.000 0.814 295 A CB 0.075 19.108 19.000 0.055 0.000 1.093 295 A HN 1.267 nan 8.150 nan 0.000 0.498 296 D N -0.881 119.572 120.400 0.089 0.000 2.552 296 D HA 0.294 4.934 4.640 -0.000 0.000 0.239 296 D C -0.831 175.427 176.300 -0.070 0.000 1.139 296 D CA -0.765 53.285 54.000 0.083 0.000 0.914 296 D CB 0.795 41.671 40.800 0.126 0.000 1.461 296 D HN 0.492 nan 8.370 nan 0.000 0.462 297 R N 1.187 121.578 120.500 -0.181 0.000 2.523 297 R HA 0.083 4.423 4.340 -0.000 0.000 0.281 297 R C -1.499 174.529 176.300 -0.455 0.000 0.969 297 R CA -0.506 55.397 56.100 -0.329 0.000 1.093 297 R CB -0.007 30.053 30.300 -0.400 0.000 0.917 297 R HN 0.367 nan 8.270 nan 0.000 0.408 298 P HA -0.088 nan 4.420 nan 0.000 0.199 298 P C 0.359 177.554 177.300 -0.176 0.000 1.169 298 P CA 0.921 63.912 63.100 -0.182 0.000 0.900 298 P CB 0.017 31.661 31.700 -0.093 0.000 0.733 299 G N 0.825 109.577 108.800 -0.080 0.000 2.770 299 G HA2 0.326 4.286 3.960 -0.000 0.000 0.307 299 G HA3 0.326 4.286 3.960 -0.000 0.000 0.307 299 G C -0.609 174.349 174.900 0.095 0.000 0.863 299 G CA 0.071 45.181 45.100 0.017 0.000 1.595 299 G HN 0.361 nan 8.290 nan 0.000 0.496 300 H N -0.647 118.416 119.070 -0.012 0.000 2.821 300 H HA 0.510 5.066 4.556 -0.000 0.000 0.373 300 H C -1.242 174.075 175.328 -0.018 0.000 1.165 300 H CA -2.033 54.003 56.048 -0.020 0.000 1.154 300 H CB 1.078 30.809 29.762 -0.052 0.000 1.765 300 H HN 0.040 nan 8.280 nan 0.000 0.549 301 D N 1.492 121.869 120.400 -0.039 0.000 2.351 301 D HA 0.134 4.774 4.640 -0.000 0.000 0.251 301 D C 1.112 177.190 176.300 -0.371 0.000 1.137 301 D CA -0.323 53.603 54.000 -0.124 0.000 0.879 301 D CB 1.450 42.261 40.800 0.019 0.000 1.181 301 D HN 0.475 nan 8.370 nan 0.000 0.448 302 R N 1.792 122.149 120.500 -0.239 0.000 2.119 302 R HA 0.010 4.350 4.340 -0.000 0.000 0.222 302 R C 0.858 177.082 176.300 -0.126 0.000 1.088 302 R CA 0.519 56.496 56.100 -0.205 0.000 0.984 302 R CB 0.369 30.624 30.300 -0.074 0.000 0.884 302 R HN 0.374 nan 8.270 nan 0.000 0.447 303 R N -0.046 120.365 120.500 -0.149 0.000 2.536 303 R HA 0.210 4.549 4.340 -0.000 0.000 0.269 303 R C -2.024 174.244 176.300 -0.052 0.000 1.113 303 R CA -0.462 55.552 56.100 -0.143 0.000 0.948 303 R CB 1.233 31.482 30.300 -0.085 0.000 1.237 303 R HN -0.196 nan 8.270 nan 0.000 0.441 304 Y N 1.510 121.718 120.300 -0.153 0.000 2.391 304 Y HA 0.791 5.341 4.550 -0.000 0.000 0.341 304 Y C -0.376 175.349 175.900 -0.293 0.000 0.965 304 Y CA -1.253 56.724 58.100 -0.205 0.000 1.067 304 Y CB 2.520 41.007 38.460 0.045 0.000 1.199 304 Y HN 0.744 nan 8.280 nan 0.000 0.450 305 A N 4.154 126.769 122.820 -0.343 0.000 2.488 305 A HA 0.751 5.071 4.320 -0.000 0.000 0.295 305 A C -1.510 175.954 177.584 -0.199 0.000 1.045 305 A CA -0.507 51.402 52.037 -0.215 0.000 0.703 305 A CB 0.904 19.768 19.000 -0.227 0.000 1.271 305 A HN 0.672 nan 8.150 nan 0.000 0.400 306 I N 1.802 122.361 120.570 -0.019 0.000 2.412 306 I HA 0.279 4.449 4.170 -0.000 0.000 0.296 306 I C -0.706 175.410 176.117 -0.001 0.000 0.987 306 I CA -0.499 60.834 61.300 0.054 0.000 1.180 306 I CB 1.875 39.951 38.000 0.128 0.000 1.340 306 I HN 0.676 nan 8.210 nan 0.000 0.455 307 D N 6.082 126.478 120.400 -0.006 0.000 2.428 307 D HA 0.313 4.953 4.640 -0.000 0.000 0.221 307 D C 0.177 176.480 176.300 0.004 0.000 1.123 307 D CA -0.252 53.725 54.000 -0.039 0.000 0.869 307 D CB 1.508 42.286 40.800 -0.036 0.000 1.032 307 D HN 0.587 nan 8.370 nan 0.000 0.506 308 A N 3.114 125.923 122.820 -0.019 0.000 2.640 308 A HA 0.413 4.733 4.320 -0.000 0.000 0.282 308 A C 1.708 179.364 177.584 0.120 0.000 1.357 308 A CA 0.134 52.241 52.037 0.117 0.000 0.946 308 A CB -0.102 19.080 19.000 0.304 0.000 1.065 308 A HN 0.588 nan 8.150 nan 0.000 0.541 309 G N 0.606 109.433 108.800 0.046 0.000 2.418 309 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 309 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 309 G C 1.558 176.526 174.900 0.115 0.000 1.158 309 G CA 1.117 46.255 45.100 0.062 0.000 0.771 309 G HN 0.583 nan 8.290 nan 0.000 0.545 310 K N 0.114 120.592 120.400 0.129 0.000 2.032 310 K HA -0.019 4.301 4.320 -0.000 0.000 0.209 310 K C 2.363 179.095 176.600 0.221 0.000 1.048 310 K CA 1.347 57.733 56.287 0.166 0.000 0.927 310 K CB -0.312 32.291 32.500 0.172 0.000 0.712 310 K HN 0.328 nan 8.250 nan 0.000 0.441 311 I N 0.548 121.269 120.570 0.253 0.000 2.493 311 I HA -0.246 3.924 4.170 -0.000 0.000 0.254 311 I C 2.246 178.474 176.117 0.185 0.000 1.160 311 I CA 1.147 62.553 61.300 0.176 0.000 1.445 311 I CB -0.106 37.973 38.000 0.132 0.000 1.086 311 I HN 0.292 nan 8.210 nan 0.000 0.433 312 S N 0.795 116.632 115.700 0.229 0.000 2.345 312 S HA -0.176 4.294 4.470 -0.000 0.000 0.220 312 S C 2.163 176.837 174.600 0.123 0.000 1.031 312 S CA 1.128 59.443 58.200 0.191 0.000 0.996 312 S CB -0.178 63.133 63.200 0.186 0.000 0.882 312 S HN 0.429 nan 8.310 nan 0.000 0.445 313 R N 0.491 121.059 120.500 0.113 0.000 2.083 313 R HA -0.055 4.284 4.340 -0.000 0.000 0.237 313 R C 2.420 178.772 176.300 0.086 0.000 1.137 313 R CA 1.955 58.108 56.100 0.088 0.000 0.951 313 R CB -0.276 30.074 30.300 0.084 0.000 0.851 313 R HN 0.564 nan 8.270 nan 0.000 0.434 314 E N -0.306 119.958 120.200 0.107 0.000 2.190 314 E HA -0.007 4.343 4.350 -0.000 0.000 0.191 314 E C 1.478 178.113 176.600 0.058 0.000 0.978 314 E CA 0.649 57.111 56.400 0.102 0.000 0.839 314 E CB 0.376 30.182 29.700 0.177 0.000 0.787 314 E HN 0.261 nan 8.360 nan 0.000 0.473 315 L N -1.173 120.068 121.223 0.030 0.000 2.920 315 L HA 0.312 4.651 4.340 -0.000 0.000 0.257 315 L C 0.892 177.796 176.870 0.057 0.000 1.150 315 L CA 0.064 54.901 54.840 -0.006 0.000 0.959 315 L CB 0.947 42.924 42.059 -0.138 0.000 1.321 315 L HN 0.168 nan 8.230 nan 0.000 0.555 316 G N 0.581 109.431 108.800 0.085 0.000 2.246 316 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.273 316 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.273 316 G C -0.473 174.498 174.900 0.119 0.000 1.055 316 G CA 0.141 45.291 45.100 0.084 0.000 0.851 316 G HN 0.414 nan 8.290 nan 0.000 0.500 317 W N 0.632 121.926 121.300 -0.010 0.000 2.520 317 W HA 0.750 5.410 4.660 -0.001 0.000 0.323 317 W C -0.017 176.512 176.519 0.016 0.000 1.062 317 W CA -0.965 56.374 57.345 -0.009 0.000 1.215 317 W CB 1.055 30.497 29.460 -0.029 0.000 1.340 317 W HN 0.090 nan 8.180 nan 0.000 0.516 318 K N 6.390 126.059 120.400 -1.219 0.000 2.527 318 K HA 0.359 4.679 4.320 -0.000 0.000 0.260 318 K C -2.595 172.992 176.600 -1.688 0.000 0.937 318 K CA -1.881 53.616 56.287 -1.317 0.000 0.826 318 K CB 2.556 34.689 32.500 -0.612 0.000 1.359 318 K HN 0.203 nan 8.250 nan 0.000 0.434 319 P HA 0.076 nan 4.420 nan 0.000 0.271 319 P C 0.199 177.249 177.300 -0.417 0.000 1.216 319 P CA -0.065 62.625 63.100 -0.684 0.000 0.771 319 P CB 0.763 32.264 31.700 -0.331 0.000 0.864 320 L N 0.373 121.459 121.223 -0.228 0.000 2.209 320 L HA 0.048 4.388 4.340 -0.000 0.000 0.207 320 L C 1.345 178.147 176.870 -0.114 0.000 1.094 320 L CA 0.904 55.650 54.840 -0.156 0.000 0.790 320 L CB -0.352 41.652 42.059 -0.090 0.000 0.932 320 L HN 0.357 nan 8.230 nan 0.000 0.447 321 E N 0.775 120.926 120.200 -0.082 0.000 2.283 321 E HA 0.291 4.641 4.350 -0.000 0.000 0.267 321 E C -0.052 176.541 176.600 -0.012 0.000 1.045 321 E CA -0.078 56.272 56.400 -0.083 0.000 0.884 321 E CB 1.476 31.078 29.700 -0.163 0.000 1.106 321 E HN 0.045 nan 8.360 nan 0.000 0.408 322 T N -2.418 112.143 114.554 0.012 0.000 2.949 322 T HA 0.293 4.643 4.350 -0.000 0.000 0.287 322 T C 0.822 175.628 174.700 0.178 0.000 1.034 322 T CA -0.760 61.398 62.100 0.097 0.000 1.018 322 T CB 0.640 69.546 68.868 0.064 0.000 1.135 322 T HN 0.324 nan 8.240 nan 0.000 0.532 323 F N 1.388 121.409 119.950 0.120 0.000 2.161 323 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 323 F C 2.047 177.875 175.800 0.047 0.000 1.089 323 F CA 1.780 59.854 58.000 0.123 0.000 1.282 323 F CB -0.507 38.540 39.000 0.078 0.000 1.010 323 F HN 0.681 nan 8.300 nan 0.000 0.485 324 E N 0.174 120.364 120.200 -0.016 0.000 2.017 324 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 324 E C 2.566 179.077 176.600 -0.149 0.000 0.997 324 E CA 1.972 58.304 56.400 -0.114 0.000 0.804 324 E CB -0.827 28.870 29.700 -0.006 0.000 0.757 324 E HN 0.463 nan 8.360 nan 0.000 0.448 325 S N -0.363 115.278 115.700 -0.098 0.000 2.399 325 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 325 S C 2.208 176.691 174.600 -0.196 0.000 1.022 325 S CA 1.061 59.186 58.200 -0.125 0.000 0.983 325 S CB -0.793 62.341 63.200 -0.110 0.000 0.803 325 S HN 0.303 nan 8.310 nan 0.000 0.480 326 G N 1.977 110.658 108.800 -0.198 0.000 2.394 326 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.215 326 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.215 326 G C 1.387 176.294 174.900 0.012 0.000 1.165 326 G CA 0.729 45.676 45.100 -0.254 0.000 0.784 326 G HN 0.441 nan 8.290 nan 0.000 0.535 327 I N 0.960 121.425 120.570 -0.176 0.000 2.286 327 I HA -0.093 4.076 4.170 -0.000 0.000 0.248 327 I C 2.666 178.723 176.117 -0.100 0.000 1.115 327 I CA 1.040 62.186 61.300 -0.256 0.000 1.392 327 I CB -0.704 36.867 38.000 -0.716 0.000 1.065 327 I HN 0.231 nan 8.210 nan 0.000 0.418 328 R N 1.349 121.777 120.500 -0.120 0.000 2.083 328 R HA -0.195 4.145 4.340 -0.000 0.000 0.237 328 R C 2.242 178.540 176.300 -0.004 0.000 1.137 328 R CA 1.586 57.648 56.100 -0.064 0.000 0.951 328 R CB -0.048 30.208 30.300 -0.073 0.000 0.851 328 R HN 0.257 nan 8.270 nan 0.000 0.434 329 K N -0.647 119.743 120.400 -0.017 0.000 2.097 329 K HA -0.079 4.240 4.320 -0.000 0.000 0.206 329 K C 2.011 178.721 176.600 0.183 0.000 1.049 329 K CA 1.909 58.224 56.287 0.047 0.000 0.933 329 K CB -0.019 32.456 32.500 -0.041 0.000 0.717 329 K HN 0.281 nan 8.250 nan 0.000 0.442 330 T N 1.026 115.729 114.554 0.249 0.000 2.701 330 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 330 T C 2.063 176.994 174.700 0.386 0.000 1.040 330 T CA 1.210 63.535 62.100 0.375 0.000 1.147 330 T CB -0.283 68.863 68.868 0.464 0.000 0.865 330 T HN -0.069 nan 8.240 nan 0.000 0.426 331 V N 1.925 121.974 119.914 0.225 0.000 2.282 331 V HA -0.235 3.885 4.120 -0.000 0.000 0.249 331 V C 2.541 178.731 176.094 0.160 0.000 1.057 331 V CA 1.850 64.248 62.300 0.164 0.000 1.032 331 V CB -0.703 31.137 31.823 0.028 0.000 0.645 331 V HN 0.580 nan 8.190 nan 0.000 0.447 332 E N -1.399 118.872 120.200 0.118 0.000 2.118 332 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 332 E C 1.936 178.581 176.600 0.075 0.000 0.992 332 E CA 1.731 58.175 56.400 0.073 0.000 0.804 332 E CB -0.264 29.469 29.700 0.054 0.000 0.741 332 E HN 0.778 nan 8.360 nan 0.000 0.458 333 W N 0.598 121.860 121.300 -0.064 0.000 2.355 333 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 333 W C 1.739 178.077 176.519 -0.300 0.000 1.206 333 W CA 1.492 58.706 57.345 -0.218 0.000 1.284 333 W CB -0.390 28.872 29.460 -0.329 0.000 1.145 333 W HN 0.048 nan 8.180 nan 0.000 0.502 334 Y N 0.026 120.441 120.300 0.193 0.000 2.224 334 Y HA -0.220 4.329 4.550 -0.001 0.000 0.289 334 Y C 2.390 178.224 175.900 -0.110 0.000 1.146 334 Y CA 1.654 59.781 58.100 0.045 0.000 1.182 334 Y CB -0.842 37.703 38.460 0.142 0.000 0.983 334 Y HN -0.114 nan 8.280 nan 0.000 0.524 335 L N -1.041 120.201 121.223 0.033 0.000 2.131 335 L HA -0.217 4.122 4.340 -0.000 0.000 0.210 335 L C 2.376 179.171 176.870 -0.126 0.000 1.092 335 L CA 1.170 55.991 54.840 -0.031 0.000 0.759 335 L CB -0.522 41.526 42.059 -0.020 0.000 0.903 335 L HN 0.200 nan 8.230 nan 0.000 0.435 336 A N -1.492 121.186 122.820 -0.236 0.000 2.251 336 A HA 0.052 4.372 4.320 -0.000 0.000 0.209 336 A C 1.006 178.321 177.584 -0.449 0.000 1.187 336 A CA 0.309 52.163 52.037 -0.305 0.000 0.823 336 A CB -0.086 18.731 19.000 -0.306 0.000 0.846 336 A HN 0.362 nan 8.150 nan 0.000 0.486 337 N N -0.274 118.078 118.700 -0.579 0.000 2.599 337 N HA 0.067 4.806 4.740 -0.000 0.000 0.309 337 N C 0.218 175.562 175.510 -0.276 0.000 1.743 337 N CA 0.150 52.818 53.050 -0.636 0.000 0.918 337 N CB 0.759 38.341 38.487 -1.509 0.000 1.339 337 N HN 0.191 nan 8.380 nan 0.000 0.493 338 T N 0.194 114.659 114.554 -0.149 0.000 2.759 338 T HA -0.189 4.160 4.350 -0.000 0.000 0.269 338 T C 1.921 176.608 174.700 -0.021 0.000 1.042 338 T CA 1.387 63.458 62.100 -0.048 0.000 1.140 338 T CB 0.199 69.040 68.868 -0.045 0.000 0.864 338 T HN 0.200 nan 8.240 nan 0.000 0.455 339 Q N -0.032 119.749 119.800 -0.031 0.000 2.050 339 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 339 Q C 1.829 177.849 176.000 0.033 0.000 0.980 339 Q CA 1.668 57.469 55.803 -0.003 0.000 0.840 339 Q CB -0.698 28.040 28.738 0.001 0.000 0.898 339 Q HN 0.736 nan 8.270 nan 0.000 0.424 340 W N -0.438 120.792 121.300 -0.115 0.000 2.335 340 W HA -0.209 4.451 4.660 -0.001 0.000 0.311 340 W C 1.893 178.370 176.519 -0.070 0.000 1.213 340 W CA 2.007 59.314 57.345 -0.064 0.000 1.274 340 W CB -0.447 28.974 29.460 -0.065 0.000 1.148 340 W HN -0.005 nan 8.180 nan 0.000 0.498 341 V N 1.601 121.609 119.914 0.158 0.000 2.287 341 V HA -0.390 3.730 4.120 -0.000 0.000 0.248 341 V C 2.182 178.163 176.094 -0.189 0.000 1.053 341 V CA 2.373 64.670 62.300 -0.005 0.000 1.027 341 V CB -1.122 30.806 31.823 0.176 0.000 0.646 341 V HN 0.253 nan 8.190 nan 0.000 0.447 342 N N 0.574 119.208 118.700 -0.109 0.000 2.244 342 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 342 N C 1.618 177.044 175.510 -0.140 0.000 1.016 342 N CA 1.091 54.078 53.050 -0.106 0.000 0.866 342 N CB -0.543 37.911 38.487 -0.056 0.000 0.980 342 N HN 0.480 nan 8.380 nan 0.000 0.430 343 N N 0.298 118.888 118.700 -0.183 0.000 2.309 343 N HA -0.048 4.691 4.740 -0.000 0.000 0.182 343 N C 1.711 177.120 175.510 -0.168 0.000 1.018 343 N CA 0.385 53.350 53.050 -0.141 0.000 0.876 343 N CB -0.083 38.333 38.487 -0.119 0.000 0.972 343 N HN 0.076 nan 8.380 nan 0.000 0.434 344 V N 1.369 120.980 119.914 -0.506 0.000 2.302 344 V HA -0.115 4.004 4.120 -0.000 0.000 0.243 344 V C 2.159 178.055 176.094 -0.329 0.000 1.036 344 V CA 1.283 63.121 62.300 -0.770 0.000 1.020 344 V CB -0.303 30.697 31.823 -1.373 0.000 0.657 344 V HN 0.213 nan 8.190 nan 0.000 0.453 345 K N 0.920 121.160 120.400 -0.268 0.000 2.103 345 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 345 K C 2.356 178.926 176.600 -0.050 0.000 1.048 345 K CA 1.832 58.041 56.287 -0.131 0.000 0.930 345 K CB -0.315 32.121 32.500 -0.107 0.000 0.716 345 K HN 0.606 nan 8.250 nan 0.000 0.444 346 S N -1.037 114.640 115.700 -0.038 0.000 2.470 346 S HA 0.037 4.506 4.470 -0.000 0.000 0.225 346 S C 1.543 176.161 174.600 0.029 0.000 1.006 346 S CA 0.914 59.111 58.200 -0.006 0.000 0.934 346 S CB 0.335 63.527 63.200 -0.014 0.000 0.778 346 S HN 0.466 nan 8.310 nan 0.000 0.517 347 G N 0.586 109.446 108.800 0.100 0.000 2.213 347 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.236 347 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.236 347 G C 1.116 175.996 174.900 -0.034 0.000 0.991 347 G CA 0.291 45.441 45.100 0.084 0.000 0.629 347 G HN 1.284 nan 8.290 nan 0.000 0.517 348 A N 0.398 123.231 122.820 0.022 0.000 2.032 348 A HA 0.100 4.420 4.320 -0.000 0.000 0.221 348 A C 1.989 179.564 177.584 -0.016 0.000 1.165 348 A CA 2.289 54.322 52.037 -0.006 0.000 0.645 348 A CB -0.825 18.181 19.000 0.010 0.000 0.807 348 A HN 1.739 nan 8.150 nan 0.000 0.453 349 Y N -0.800 119.437 120.300 -0.105 0.000 2.403 349 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 349 Y C 1.542 177.405 175.900 -0.061 0.000 1.143 349 Y CA 1.121 59.159 58.100 -0.103 0.000 1.257 349 Y CB -0.395 37.943 38.460 -0.204 0.000 0.984 349 Y HN 0.358 nan 8.280 nan 0.000 0.550 350 Q N 0.759 120.086 119.800 -0.788 0.000 2.294 350 Q HA 0.140 4.480 4.340 -0.000 0.000 0.256 350 Q C 0.374 176.213 176.000 -0.268 0.000 0.907 350 Q CA 0.037 55.464 55.803 -0.626 0.000 0.954 350 Q CB 0.139 28.466 28.738 -0.684 0.000 1.102 350 Q HN 0.374 nan 8.270 nan 0.000 0.429 351 S N 0.252 115.897 115.700 -0.093 0.000 2.573 351 S HA 0.184 4.654 4.470 -0.000 0.000 0.244 351 S C -0.983 173.868 174.600 0.419 0.000 0.984 351 S CA -0.296 57.983 58.200 0.132 0.000 1.001 351 S CB 0.050 63.310 63.200 0.100 0.000 0.788 351 S HN 0.470 nan 8.310 nan 0.000 0.456 352 W N 0.000 121.242 121.300 -0.096 0.000 2.388 352 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 352 W CA 0.000 57.287 57.345 -0.097 0.000 1.226 352 W CB 0.000 29.418 29.460 -0.069 0.000 1.126 352 W HN 0.000 nan 8.180 nan 0.000 0.535