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 1r37_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRAVRLVEIG KPLSLQEIGV PKPKGPQVLI KVEAAGVCHS DVHMRQGRFG DATA SEQUENCE NLRIVEDLGV KLPVTLGHEI AGKIEEVGDE VVGYSKGDLV AVNPWQGEGN DATA SEQUENCE CYYCRIGEEH LCDSPRWLGI NFDGAYAEYV IVPHYKYMYK LRRLNAVEAA DATA SEQUENCE PLTCSGITTY RAVRKASLDP TKTLLVVGAG GGLGTMAVQI AKAVSGATII DATA SEQUENCE GVDVREEAVE AAKRAGADYV INASMQDPLA EIRRITESKG VDAVIDLNNS DATA SEQUENCE EKTLSVYPKA LAKQGKYVMV GLFGADLHYH APLITLSEIQ FVGSLVGNQS DATA SEQUENCE DFLGIMRLAE AGKVKPMITK TMKLEEANEA IDNLENFKAI GRQVLIP 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.371 55.300 0.119 0.000 0.988 1 M CB 0.000 32.731 32.600 0.219 0.000 1.302 2 R N 1.169 121.708 120.500 0.064 0.000 2.441 2 R HA 0.878 5.219 4.340 0.002 0.000 0.284 2 R C -0.639 175.691 176.300 0.050 0.000 1.070 2 R CA -0.208 55.918 56.100 0.043 0.000 1.047 2 R CB 1.530 31.843 30.300 0.023 0.000 1.016 2 R HN 0.804 nan 8.270 nan 0.000 0.477 3 A N 1.863 124.713 122.820 0.049 0.000 2.547 3 A HA 0.442 4.763 4.320 0.002 0.000 0.297 3 A C -1.174 176.450 177.584 0.067 0.000 1.056 3 A CA -0.707 51.370 52.037 0.067 0.000 0.688 3 A CB 1.778 20.821 19.000 0.072 0.000 1.282 3 A HN 0.410 nan 8.150 nan 0.000 0.400 4 V N 3.314 123.289 119.914 0.102 0.000 2.333 4 V HA 0.497 4.618 4.120 0.002 0.000 0.274 4 V C 0.124 176.305 176.094 0.145 0.000 1.028 4 V CA -0.237 62.125 62.300 0.104 0.000 0.851 4 V CB 0.647 32.522 31.823 0.088 0.000 1.000 4 V HN 0.907 nan 8.190 nan 0.000 0.456 5 R N 3.958 124.515 120.500 0.094 0.000 2.854 5 R HA 0.656 4.997 4.340 0.002 0.000 0.271 5 R C -1.149 175.191 176.300 0.067 0.000 0.996 5 R CA -1.177 54.972 56.100 0.081 0.000 0.961 5 R CB 2.071 32.403 30.300 0.054 0.000 1.182 5 R HN 0.483 nan 8.270 nan 0.000 0.479 6 L N 2.491 123.751 121.223 0.062 0.000 2.312 6 L HA 0.157 4.498 4.340 0.002 0.000 0.287 6 L C 0.061 176.951 176.870 0.033 0.000 1.091 6 L CA 0.327 55.197 54.840 0.050 0.000 0.846 6 L CB 1.155 43.248 42.059 0.056 0.000 1.219 6 L HN 0.624 nan 8.230 nan 0.000 0.439 7 V N 3.529 123.459 119.914 0.025 0.000 2.795 7 V HA 0.236 4.357 4.120 0.002 0.000 0.243 7 V C 0.653 176.755 176.094 0.012 0.000 1.069 7 V CA 0.471 62.781 62.300 0.016 0.000 1.089 7 V CB -0.123 31.708 31.823 0.014 0.000 0.756 7 V HN 0.824 nan 8.190 nan 0.000 0.471 8 E N 0.234 120.441 120.200 0.011 0.000 2.290 8 E HA 0.312 4.663 4.350 0.002 0.000 0.274 8 E C -1.274 175.329 176.600 0.006 0.000 0.889 8 E CA -0.746 55.658 56.400 0.007 0.000 0.760 8 E CB 1.791 31.493 29.700 0.004 0.000 1.206 8 E HN 0.026 nan 8.360 nan 0.000 0.419 9 I N 3.448 124.021 120.570 0.005 0.000 2.683 9 I HA 0.115 4.286 4.170 0.002 0.000 0.286 9 I C 1.522 177.636 176.117 -0.004 0.000 1.175 9 I CA 1.647 62.948 61.300 0.001 0.000 1.429 9 I CB -0.010 37.991 38.000 0.002 0.000 1.371 9 I HN 0.989 nan 8.210 nan 0.000 0.569 10 G N 5.268 114.062 108.800 -0.010 0.000 2.176 10 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 10 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 10 G C 0.379 175.270 174.900 -0.014 0.000 0.979 10 G CA -0.149 44.942 45.100 -0.014 0.000 0.641 10 G HN 0.483 nan 8.290 nan 0.000 0.530 11 K N 0.198 120.592 120.400 -0.010 0.000 2.295 11 K HA 0.632 4.953 4.320 0.002 0.000 0.239 11 K C -2.579 174.015 176.600 -0.010 0.000 0.991 11 K CA -2.243 54.038 56.287 -0.009 0.000 0.845 11 K CB 1.091 33.588 32.500 -0.004 0.000 1.197 11 K HN -0.031 nan 8.250 nan 0.000 0.441 12 P HA 0.126 nan 4.420 nan 0.000 0.269 12 P C -0.100 177.200 177.300 -0.000 0.000 1.209 12 P CA -0.170 62.923 63.100 -0.012 0.000 0.776 12 P CB 0.402 32.093 31.700 -0.017 0.000 0.876 13 L N 0.937 122.164 121.223 0.008 0.000 2.499 13 L HA 0.095 4.436 4.340 0.002 0.000 0.281 13 L C 0.964 177.845 176.870 0.019 0.000 1.234 13 L CA 0.582 55.439 54.840 0.028 0.000 0.839 13 L CB 0.006 42.098 42.059 0.056 0.000 1.104 13 L HN 0.386 nan 8.230 nan 0.000 0.500 14 S N 1.855 117.571 115.700 0.027 0.000 2.449 14 S HA 0.415 4.886 4.470 0.002 0.000 0.310 14 S C -0.648 173.966 174.600 0.023 0.000 1.096 14 S CA -0.779 57.432 58.200 0.018 0.000 1.095 14 S CB 1.147 64.357 63.200 0.016 0.000 1.007 14 S HN 0.388 nan 8.310 nan 0.000 0.474 15 L N 6.046 127.277 121.223 0.012 0.000 2.342 15 L HA 0.413 4.754 4.340 0.002 0.000 0.285 15 L C -0.101 176.778 176.870 0.015 0.000 1.095 15 L CA 0.787 55.635 54.840 0.013 0.000 0.843 15 L CB 0.183 42.242 42.059 0.000 0.000 1.201 15 L HN 0.722 nan 8.230 nan 0.000 0.445 16 Q N 2.750 122.564 119.800 0.023 0.000 2.378 16 Q HA 0.484 4.825 4.340 0.002 0.000 0.276 16 Q C -1.063 174.952 176.000 0.026 0.000 1.083 16 Q CA -0.961 54.855 55.803 0.022 0.000 0.856 16 Q CB 2.196 30.947 28.738 0.023 0.000 1.383 16 Q HN 0.436 nan 8.270 nan 0.000 0.458 17 E N 1.924 122.138 120.200 0.023 0.000 2.114 17 E HA 0.434 4.785 4.350 0.002 0.000 0.266 17 E C -1.347 175.268 176.600 0.026 0.000 0.896 17 E CA -0.365 56.050 56.400 0.027 0.000 0.750 17 E CB 0.564 30.276 29.700 0.021 0.000 1.121 17 E HN 0.529 nan 8.360 nan 0.000 0.413 18 I N 0.379 120.969 120.570 0.034 0.000 3.042 18 I HA 0.844 5.015 4.170 0.002 0.000 0.310 18 I C 0.490 176.625 176.117 0.031 0.000 1.117 18 I CA -1.601 59.716 61.300 0.029 0.000 1.003 18 I CB 1.947 39.965 38.000 0.029 0.000 1.228 18 I HN 0.506 nan 8.210 nan 0.000 0.443 19 G N 1.847 110.658 108.800 0.018 0.000 2.491 19 G HA2 0.425 4.386 3.960 0.002 0.000 0.242 19 G HA3 0.425 4.386 3.960 0.002 0.000 0.242 19 G C -0.346 174.559 174.900 0.009 0.000 1.266 19 G CA -0.410 44.695 45.100 0.009 0.000 0.844 19 G HN 0.483 nan 8.290 nan 0.000 0.571 20 V N 4.072 123.975 119.914 -0.018 0.000 2.432 20 V HA 0.163 4.284 4.120 0.002 0.000 0.271 20 V C -1.428 174.631 176.094 -0.058 0.000 1.046 20 V CA -1.023 61.245 62.300 -0.053 0.000 0.945 20 V CB 0.899 32.614 31.823 -0.181 0.000 0.992 20 V HN 0.625 nan 8.190 nan 0.000 0.471 21 P HA 0.252 nan 4.420 nan 0.000 0.269 21 P C -0.705 176.570 177.300 -0.041 0.000 1.215 21 P CA -0.539 62.550 63.100 -0.019 0.000 0.780 21 P CB 0.463 32.171 31.700 0.013 0.000 0.898 22 K N 3.518 123.901 120.400 -0.028 0.000 2.263 22 K HA 0.343 4.664 4.320 0.002 0.000 0.272 22 K C -2.539 174.050 176.600 -0.018 0.000 1.033 22 K CA -2.503 53.764 56.287 -0.033 0.000 0.884 22 K CB 0.328 32.811 32.500 -0.029 0.000 1.107 22 K HN 0.218 nan 8.250 nan 0.000 0.460 23 P HA 0.115 nan 4.420 nan 0.000 0.276 23 P C -1.239 176.053 177.300 -0.014 0.000 1.235 23 P CA -0.138 62.955 63.100 -0.012 0.000 0.772 23 P CB 0.758 32.448 31.700 -0.016 0.000 0.871 24 K N 1.837 122.232 120.400 -0.007 0.000 2.443 24 K HA 0.613 4.934 4.320 0.002 0.000 0.251 24 K C 0.571 177.165 176.600 -0.011 0.000 0.972 24 K CA -0.249 56.033 56.287 -0.008 0.000 0.833 24 K CB 1.242 33.742 32.500 -0.000 0.000 1.317 24 K HN 0.644 nan 8.250 nan 0.000 0.441 25 G N 2.182 110.973 108.800 -0.014 0.000 2.596 25 G HA2 -0.291 3.670 3.960 0.002 0.000 0.304 25 G HA3 -0.291 3.670 3.960 0.002 0.000 0.304 25 G C -1.693 173.184 174.900 -0.038 0.000 1.189 25 G CA 0.333 45.423 45.100 -0.016 0.000 0.986 25 G HN 0.595 nan 8.290 nan 0.000 0.548 26 P HA 0.153 nan 4.420 nan 0.000 0.261 26 P C 0.454 177.730 177.300 -0.041 0.000 1.268 26 P CA 0.302 63.346 63.100 -0.093 0.000 0.833 26 P CB 0.152 31.573 31.700 -0.465 0.000 1.231 27 Q N 0.011 119.793 119.800 -0.030 0.000 2.443 27 Q HA 0.391 4.732 4.340 0.002 0.000 0.232 27 Q C -0.343 175.655 176.000 -0.004 0.000 1.026 27 Q CA -0.116 55.686 55.803 -0.001 0.000 0.924 27 Q CB 1.097 29.839 28.738 0.006 0.000 1.256 27 Q HN -0.097 nan 8.270 nan 0.000 0.519 28 V N 1.804 121.718 119.914 0.002 0.000 2.733 28 V HA 0.255 4.376 4.120 0.002 0.000 0.306 28 V C -1.224 174.871 176.094 0.002 0.000 1.084 28 V CA -0.833 61.457 62.300 -0.017 0.000 0.905 28 V CB 1.840 33.634 31.823 -0.050 0.000 1.010 28 V HN 0.530 nan 8.190 nan 0.000 0.424 29 L N 5.990 127.218 121.223 0.008 0.000 2.257 29 L HA 0.590 4.931 4.340 0.002 0.000 0.290 29 L C -0.626 176.294 176.870 0.084 0.000 1.044 29 L CA 0.236 55.101 54.840 0.042 0.000 0.810 29 L CB 0.650 42.714 42.059 0.009 0.000 1.193 29 L HN 0.427 nan 8.230 nan 0.000 0.425 30 I N 4.913 125.551 120.570 0.113 0.000 2.377 30 I HA 0.299 4.470 4.170 0.002 0.000 0.293 30 I C 0.113 176.329 176.117 0.165 0.000 0.987 30 I CA -0.606 60.760 61.300 0.110 0.000 1.185 30 I CB 1.578 39.610 38.000 0.054 0.000 1.341 30 I HN 0.626 nan 8.210 nan 0.000 0.455 31 K N 6.083 126.557 120.400 0.123 0.000 2.284 31 K HA 0.344 4.665 4.320 0.002 0.000 0.287 31 K C -0.829 175.716 176.600 -0.091 0.000 1.081 31 K CA -0.426 55.821 56.287 -0.067 0.000 0.910 31 K CB 0.748 33.227 32.500 -0.034 0.000 1.088 31 K HN 0.382 nan 8.250 nan 0.000 0.478 32 V N 5.145 124.977 119.914 -0.138 0.000 2.529 32 V HA -0.020 4.101 4.120 0.002 0.000 0.292 32 V C 0.913 176.965 176.094 -0.070 0.000 1.028 32 V CA 0.372 62.630 62.300 -0.070 0.000 1.074 32 V CB 0.972 32.765 31.823 -0.051 0.000 0.958 32 V HN 0.869 nan 8.190 nan 0.000 0.481 33 E N 3.022 123.205 120.200 -0.029 0.000 2.490 33 E HA 0.419 4.770 4.350 0.002 0.000 0.209 33 E C 0.403 176.997 176.600 -0.010 0.000 0.971 33 E CA 0.523 56.910 56.400 -0.022 0.000 0.988 33 E CB 1.394 31.092 29.700 -0.005 0.000 1.029 33 E HN 0.762 nan 8.360 nan 0.000 0.496 34 A N 0.573 123.394 122.820 0.001 0.000 2.555 34 A HA 0.709 5.030 4.320 0.002 0.000 0.297 34 A C -1.541 176.060 177.584 0.028 0.000 1.060 34 A CA -0.122 51.922 52.037 0.011 0.000 0.710 34 A CB 1.545 20.555 19.000 0.015 0.000 1.282 34 A HN 0.009 nan 8.150 nan 0.000 0.399 35 A N 1.493 124.340 122.820 0.044 0.000 2.457 35 A HA 0.729 5.050 4.320 0.002 0.000 0.283 35 A C 0.374 178.022 177.584 0.106 0.000 1.166 35 A CA 0.146 52.242 52.037 0.098 0.000 0.740 35 A CB 0.524 19.650 19.000 0.210 0.000 1.181 35 A HN 2.178 nan 8.150 nan 0.000 0.446 36 G N 0.549 109.388 108.800 0.066 0.000 2.491 36 G HA2 0.469 4.430 3.960 0.002 0.000 0.242 36 G HA3 0.469 4.430 3.960 0.002 0.000 0.242 36 G C -0.318 174.633 174.900 0.085 0.000 1.266 36 G CA -0.120 45.011 45.100 0.052 0.000 0.844 36 G HN 0.891 nan 8.290 nan 0.000 0.571 37 V N 1.531 121.489 119.914 0.074 0.000 2.347 37 V HA 0.322 4.443 4.120 0.002 0.000 0.280 37 V C 0.268 176.405 176.094 0.072 0.000 1.021 37 V CA -0.927 61.436 62.300 0.106 0.000 0.847 37 V CB 0.853 32.702 31.823 0.044 0.000 0.990 37 V HN 0.905 nan 8.190 nan 0.000 0.444 38 C N 3.897 123.238 119.300 0.069 0.000 2.391 38 C HA 0.461 4.922 4.460 0.002 0.000 0.339 38 C C 1.841 176.946 174.990 0.190 0.000 1.205 38 C CA -0.329 58.783 59.018 0.158 0.000 1.937 38 C CB 0.844 28.738 27.740 0.256 0.000 2.341 38 C HN 1.073 nan 8.230 nan 0.000 0.516 39 H N 1.468 120.615 119.070 0.127 0.000 2.543 39 H HA -0.041 4.516 4.556 0.002 0.000 0.286 39 H C 1.939 177.259 175.328 -0.013 0.000 1.037 39 H CA 1.834 57.905 56.048 0.038 0.000 1.250 39 H CB 0.559 30.389 29.762 0.114 0.000 1.373 39 H HN 0.720 nan 8.280 nan 0.000 0.580 40 S N -0.193 115.734 115.700 0.378 0.000 2.423 40 S HA -0.122 4.349 4.470 0.002 0.000 0.231 40 S C 1.300 176.103 174.600 0.337 0.000 1.014 40 S CA 1.088 59.600 58.200 0.521 0.000 0.965 40 S CB 0.003 63.567 63.200 0.607 0.000 0.785 40 S HN 0.561 nan 8.310 nan 0.000 0.495 41 D N 0.887 121.425 120.400 0.230 0.000 2.312 41 D HA 0.011 4.652 4.640 0.002 0.000 0.211 41 D C 1.774 178.066 176.300 -0.014 0.000 0.964 41 D CA 0.403 54.490 54.000 0.146 0.000 0.877 41 D CB -0.053 40.846 40.800 0.166 0.000 0.924 41 D HN 0.232 nan 8.370 nan 0.000 0.515 42 V N 1.241 121.047 119.914 -0.180 0.000 2.453 42 V HA -0.185 3.936 4.120 0.002 0.000 0.247 42 V C 2.167 178.117 176.094 -0.240 0.000 1.048 42 V CA 1.331 63.444 62.300 -0.312 0.000 1.049 42 V CB -0.381 31.065 31.823 -0.628 0.000 0.672 42 V HN 0.271 nan 8.190 nan 0.000 0.457 43 H N -1.174 117.833 119.070 -0.106 0.000 2.363 43 H HA 0.007 4.564 4.556 0.002 0.000 0.301 43 H C 2.363 177.444 175.328 -0.412 0.000 1.074 43 H CA 1.272 57.111 56.048 -0.348 0.000 1.354 43 H CB -0.304 29.036 29.762 -0.703 0.000 1.397 43 H HN 0.275 nan 8.280 nan 0.000 0.516 44 M N 0.405 119.926 119.600 -0.131 0.000 2.080 44 M HA -0.147 4.334 4.480 0.002 0.000 0.260 44 M C 2.387 178.675 176.300 -0.019 0.000 1.068 44 M CA 1.175 56.461 55.300 -0.023 0.000 1.109 44 M CB -0.855 31.826 32.600 0.135 0.000 1.342 44 M HN 0.166 nan 8.290 nan 0.000 0.405 45 R N 0.220 120.709 120.500 -0.019 0.000 2.120 45 R HA -0.156 4.185 4.340 0.002 0.000 0.234 45 R C 1.954 178.234 176.300 -0.034 0.000 1.123 45 R CA 1.325 57.415 56.100 -0.018 0.000 0.975 45 R CB 0.025 30.308 30.300 -0.028 0.000 0.866 45 R HN 0.514 nan 8.270 nan 0.000 0.446 46 Q N -1.367 118.399 119.800 -0.056 0.000 2.432 46 Q HA 0.085 4.426 4.340 0.002 0.000 0.205 46 Q C 0.764 176.735 176.000 -0.048 0.000 0.945 46 Q CA 0.596 56.370 55.803 -0.049 0.000 0.924 46 Q CB 0.784 29.496 28.738 -0.043 0.000 1.016 46 Q HN 0.612 nan 8.270 nan 0.000 0.503 47 G N 1.945 110.709 108.800 -0.060 0.000 2.136 47 G HA2 -0.303 3.658 3.960 0.002 0.000 0.242 47 G HA3 -0.303 3.658 3.960 0.002 0.000 0.242 47 G C -0.043 174.826 174.900 -0.053 0.000 0.989 47 G CA 0.425 45.503 45.100 -0.037 0.000 0.682 47 G HN 0.400 nan 8.290 nan 0.000 0.522 48 R N -2.318 118.086 120.500 -0.159 0.000 2.765 48 R HA 0.613 4.954 4.340 0.002 0.000 0.277 48 R C -1.793 174.266 176.300 -0.401 0.000 1.028 48 R CA -1.211 54.800 56.100 -0.148 0.000 0.860 48 R CB 0.386 30.667 30.300 -0.032 0.000 1.270 48 R HN 0.254 nan 8.270 nan 0.000 0.484 49 F N 1.306 121.263 119.950 0.011 0.000 2.434 49 F HA 0.561 5.089 4.527 0.002 0.000 0.355 49 F C 1.208 176.978 175.800 -0.051 0.000 1.115 49 F CA 0.714 58.665 58.000 -0.082 0.000 1.010 49 F CB 1.716 40.691 39.000 -0.041 0.000 1.234 49 F HN 1.080 nan 8.300 nan 0.000 0.439 50 G N 3.478 112.303 108.800 0.043 0.000 2.561 50 G HA2 -0.358 3.603 3.960 0.002 0.000 0.289 50 G HA3 -0.358 3.603 3.960 0.002 0.000 0.289 50 G C 0.578 175.509 174.900 0.051 0.000 1.169 50 G CA 0.372 45.506 45.100 0.057 0.000 0.980 50 G HN 0.836 nan 8.290 nan 0.000 0.550 51 N N 0.533 119.267 118.700 0.057 0.000 2.321 51 N HA 0.287 5.028 4.740 0.002 0.000 0.242 51 N C 0.133 175.677 175.510 0.057 0.000 1.141 51 N CA -0.208 52.869 53.050 0.046 0.000 0.864 51 N CB 0.397 38.905 38.487 0.036 0.000 1.100 51 N HN 0.470 nan 8.380 nan 0.000 0.510 52 L N 1.817 123.093 121.223 0.089 0.000 2.287 52 L HA 0.365 4.706 4.340 0.002 0.000 0.280 52 L C 0.171 177.119 176.870 0.129 0.000 1.055 52 L CA -0.693 54.211 54.840 0.107 0.000 0.863 52 L CB 0.686 42.825 42.059 0.134 0.000 1.245 52 L HN -0.038 nan 8.230 nan 0.000 0.432 53 R N 2.590 123.139 120.500 0.082 0.000 2.484 53 R HA 0.043 4.384 4.340 0.002 0.000 0.293 53 R C 1.615 177.975 176.300 0.100 0.000 1.023 53 R CA -0.069 56.074 56.100 0.072 0.000 1.037 53 R CB 0.729 31.055 30.300 0.043 0.000 0.951 53 R HN 0.692 nan 8.270 nan 0.000 0.418 54 I N 0.452 121.096 120.570 0.123 0.000 2.454 54 I HA -0.201 3.970 4.170 0.002 0.000 0.254 54 I C 1.125 177.295 176.117 0.089 0.000 1.156 54 I CA 1.184 62.578 61.300 0.157 0.000 1.433 54 I CB -0.071 38.045 38.000 0.194 0.000 1.082 54 I HN 0.286 nan 8.210 nan 0.000 0.432 55 V N 1.593 121.542 119.914 0.059 0.000 2.278 55 V HA -0.109 4.012 4.120 0.002 0.000 0.238 55 V C 2.505 178.613 176.094 0.024 0.000 1.039 55 V CA 1.866 64.186 62.300 0.034 0.000 1.017 55 V CB -0.701 31.136 31.823 0.024 0.000 0.657 55 V HN 0.301 nan 8.190 nan 0.000 0.462 56 E N 0.499 120.713 120.200 0.023 0.000 2.106 56 E HA -0.157 4.194 4.350 0.002 0.000 0.192 56 E C 1.804 178.413 176.600 0.016 0.000 0.984 56 E CA 1.395 57.804 56.400 0.016 0.000 0.806 56 E CB -0.142 29.567 29.700 0.015 0.000 0.750 56 E HN 0.585 nan 8.360 nan 0.000 0.458 57 D N -0.738 119.679 120.400 0.027 0.000 2.301 57 D HA 0.018 4.659 4.640 0.002 0.000 0.206 57 D C 1.107 177.415 176.300 0.014 0.000 0.979 57 D CA 0.553 54.567 54.000 0.024 0.000 0.874 57 D CB 0.403 41.226 40.800 0.038 0.000 0.968 57 D HN 0.118 nan 8.370 nan 0.000 0.510 58 L N -0.736 120.502 121.223 0.025 0.000 2.664 58 L HA 0.324 4.665 4.340 0.002 0.000 0.233 58 L C 1.513 178.368 176.870 -0.025 0.000 1.113 58 L CA 0.352 55.191 54.840 -0.002 0.000 0.896 58 L CB 0.272 42.354 42.059 0.038 0.000 1.163 58 L HN 0.091 nan 8.230 nan 0.000 0.497 59 G N -0.208 108.588 108.800 -0.007 0.000 2.143 59 G HA2 -0.243 3.718 3.960 0.002 0.000 0.249 59 G HA3 -0.243 3.718 3.960 0.002 0.000 0.249 59 G C 0.286 175.178 174.900 -0.013 0.000 0.981 59 G CA 0.117 45.207 45.100 -0.018 0.000 0.665 59 G HN 0.097 nan 8.290 nan 0.000 0.528 60 V N 1.484 121.406 119.914 0.012 0.000 2.529 60 V HA 0.316 4.437 4.120 0.002 0.000 0.292 60 V C 0.460 176.555 176.094 0.002 0.000 1.028 60 V CA 0.058 62.371 62.300 0.022 0.000 1.074 60 V CB 1.273 33.138 31.823 0.070 0.000 0.958 60 V HN 0.217 nan 8.190 nan 0.000 0.481 61 K N 5.994 126.380 120.400 -0.024 0.000 2.293 61 K HA 0.519 4.840 4.320 0.002 0.000 0.267 61 K C -0.550 176.034 176.600 -0.028 0.000 1.010 61 K CA -0.347 55.920 56.287 -0.034 0.000 0.875 61 K CB 1.593 34.055 32.500 -0.064 0.000 1.106 61 K HN 0.512 nan 8.250 nan 0.000 0.450 62 L N 4.720 125.936 121.223 -0.012 0.000 2.395 62 L HA 0.343 4.684 4.340 0.002 0.000 0.269 62 L C -1.310 175.552 176.870 -0.014 0.000 1.133 62 L CA -1.676 53.161 54.840 -0.005 0.000 0.812 62 L CB 0.327 42.389 42.059 0.005 0.000 1.125 62 L HN 0.394 nan 8.230 nan 0.000 0.452 63 P HA 0.319 nan 4.420 nan 0.000 0.281 63 P C -1.254 176.044 177.300 -0.003 0.000 1.249 63 P CA -0.342 62.758 63.100 0.001 0.000 0.810 63 P CB 2.479 34.182 31.700 0.005 0.000 1.008 64 V N 0.958 120.881 119.914 0.015 0.000 2.733 64 V HA 0.286 4.407 4.120 0.002 0.000 0.306 64 V C -0.509 175.607 176.094 0.036 0.000 1.084 64 V CA -0.385 61.926 62.300 0.018 0.000 0.905 64 V CB 2.268 34.105 31.823 0.025 0.000 1.010 64 V HN 0.685 nan 8.190 nan 0.000 0.424 65 T N 7.767 122.343 114.554 0.036 0.000 2.814 65 T HA 0.426 4.777 4.350 0.002 0.000 0.297 65 T C -0.037 174.661 174.700 -0.004 0.000 0.956 65 T CA 0.053 62.179 62.100 0.043 0.000 1.123 65 T CB 0.622 69.522 68.868 0.052 0.000 0.902 65 T HN 0.412 nan 8.240 nan 0.000 0.528 66 L N 2.050 123.242 121.223 -0.051 0.000 2.490 66 L HA 0.681 5.022 4.340 0.002 0.000 0.245 66 L C 1.126 177.526 176.870 -0.784 0.000 1.185 66 L CA 0.357 55.035 54.840 -0.269 0.000 0.813 66 L CB 0.019 41.964 42.059 -0.190 0.000 1.233 66 L HN 0.975 nan 8.230 nan 0.000 0.489 67 G N 0.013 108.212 108.800 -1.002 0.000 3.017 67 G HA2 -0.076 3.885 3.960 0.002 0.000 0.680 67 G HA3 -0.076 3.885 3.960 0.002 0.000 0.680 67 G C -0.156 174.508 174.900 -0.393 0.000 1.179 67 G CA 0.001 44.465 45.100 -1.060 0.000 1.142 67 G HN 1.061 nan 8.290 nan 0.000 0.489 68 H N 0.032 118.967 119.070 -0.226 0.000 2.674 68 H HA 0.325 4.882 4.556 0.002 0.000 0.274 68 H C -0.077 175.151 175.328 -0.167 0.000 1.121 68 H CA 0.086 55.992 56.048 -0.238 0.000 1.132 68 H CB 1.087 30.697 29.762 -0.254 0.000 1.606 68 H HN 0.525 nan 8.280 nan 0.000 0.558 69 E N 2.205 122.292 120.200 -0.188 0.000 2.063 69 E HA 0.419 4.770 4.350 0.002 0.000 0.265 69 E C -0.635 175.947 176.600 -0.030 0.000 0.919 69 E CA -0.392 55.980 56.400 -0.046 0.000 0.756 69 E CB 1.789 31.476 29.700 -0.021 0.000 1.120 69 E HN 0.349 nan 8.360 nan 0.000 0.414 70 I N 1.945 122.502 120.570 -0.023 0.000 2.433 70 I HA 0.645 4.816 4.170 0.002 0.000 0.292 70 I C -0.332 175.806 176.117 0.035 0.000 1.001 70 I CA -0.852 60.443 61.300 -0.009 0.000 1.119 70 I CB 1.897 39.865 38.000 -0.054 0.000 1.289 70 I HN 0.389 nan 8.210 nan 0.000 0.438 71 A N 4.177 127.020 122.820 0.038 0.000 2.488 71 A HA 0.962 5.283 4.320 0.002 0.000 0.298 71 A C -0.493 177.115 177.584 0.040 0.000 1.044 71 A CA -0.309 51.761 52.037 0.056 0.000 0.693 71 A CB 1.835 20.868 19.000 0.055 0.000 1.272 71 A HN 0.943 nan 8.150 nan 0.000 0.402 72 G N 0.482 109.311 108.800 0.049 0.000 2.489 72 G HA2 0.528 4.489 3.960 0.002 0.000 0.305 72 G HA3 0.528 4.489 3.960 0.002 0.000 0.305 72 G C -1.568 173.360 174.900 0.048 0.000 1.311 72 G CA -0.608 44.512 45.100 0.034 0.000 0.813 72 G HN 0.718 nan 8.290 nan 0.000 0.480 73 K N 0.296 120.720 120.400 0.041 0.000 2.182 73 K HA 0.570 4.891 4.320 0.002 0.000 0.262 73 K C -0.169 176.472 176.600 0.068 0.000 0.957 73 K CA -0.740 55.580 56.287 0.056 0.000 0.842 73 K CB 1.305 33.833 32.500 0.046 0.000 1.099 73 K HN 0.373 nan 8.250 nan 0.000 0.438 74 I N 4.171 124.784 120.570 0.071 0.000 2.581 74 I HA -0.087 4.084 4.170 0.002 0.000 0.285 74 I C 1.131 177.293 176.117 0.075 0.000 1.129 74 I CA 0.252 61.590 61.300 0.062 0.000 1.397 74 I CB 0.903 38.939 38.000 0.061 0.000 1.399 74 I HN 0.794 nan 8.210 nan 0.000 0.537 75 E N 5.602 125.855 120.200 0.088 0.000 2.110 75 E HA 0.089 4.440 4.350 0.002 0.000 0.193 75 E C 0.160 176.783 176.600 0.038 0.000 0.950 75 E CA 0.863 57.320 56.400 0.095 0.000 0.840 75 E CB 0.462 30.262 29.700 0.167 0.000 0.809 75 E HN 0.641 nan 8.360 nan 0.000 0.465 76 E N -0.447 119.764 120.200 0.018 0.000 2.366 76 E HA 0.451 4.802 4.350 0.002 0.000 0.278 76 E C -1.465 175.126 176.600 -0.016 0.000 0.923 76 E CA -0.799 55.597 56.400 -0.007 0.000 0.761 76 E CB 1.971 31.653 29.700 -0.030 0.000 1.231 76 E HN 0.023 nan 8.360 nan 0.000 0.443 77 V N 0.192 120.091 119.914 -0.025 0.000 2.960 77 V HA 0.915 5.036 4.120 0.002 0.000 0.315 77 V C 0.414 176.479 176.094 -0.048 0.000 1.087 77 V CA -0.199 62.074 62.300 -0.045 0.000 0.982 77 V CB 1.376 33.163 31.823 -0.061 0.000 1.039 77 V HN 0.706 nan 8.190 nan 0.000 0.437 78 G N 0.512 109.278 108.800 -0.057 0.000 2.621 78 G HA2 0.329 4.290 3.960 0.002 0.000 0.271 78 G HA3 0.329 4.290 3.960 0.002 0.000 0.271 78 G C 0.118 174.981 174.900 -0.061 0.000 1.236 78 G CA 0.028 45.099 45.100 -0.049 0.000 0.958 78 G HN 0.818 nan 8.290 nan 0.000 0.512 79 D N -0.535 119.838 120.400 -0.045 0.000 2.218 79 D HA -0.062 4.579 4.640 0.002 0.000 0.204 79 D C 2.127 178.394 176.300 -0.054 0.000 0.976 79 D CA 1.058 55.033 54.000 -0.042 0.000 0.853 79 D CB 0.231 41.017 40.800 -0.023 0.000 0.939 79 D HN 0.656 nan 8.370 nan 0.000 0.481 80 E N -0.090 120.073 120.200 -0.062 0.000 2.385 80 E HA 0.047 4.398 4.350 0.002 0.000 0.194 80 E C 0.310 176.794 176.600 -0.192 0.000 1.013 80 E CA -0.117 56.247 56.400 -0.060 0.000 0.866 80 E CB 0.739 30.441 29.700 0.004 0.000 0.832 80 E HN -0.009 nan 8.360 nan 0.000 0.500 81 V N 2.260 121.985 119.914 -0.316 0.000 2.617 81 V HA -0.020 4.101 4.120 0.002 0.000 0.304 81 V C 0.107 175.904 176.094 -0.496 0.000 1.040 81 V CA 0.346 62.230 62.300 -0.693 0.000 1.149 81 V CB 0.885 32.460 31.823 -0.413 0.000 0.914 81 V HN -0.080 nan 8.190 nan 0.000 0.487 82 V N 3.881 123.408 119.914 -0.644 0.000 2.577 82 V HA 0.806 4.927 4.120 0.002 0.000 0.303 82 V C 0.643 176.696 176.094 -0.069 0.000 1.042 82 V CA 0.416 62.587 62.300 -0.215 0.000 0.872 82 V CB 1.264 33.034 31.823 -0.089 0.000 0.998 82 V HN 1.137 nan 8.190 nan 0.000 0.423 83 G N 3.869 112.630 108.800 -0.067 0.000 2.143 83 G HA2 -0.182 3.779 3.960 0.002 0.000 0.175 83 G HA3 -0.182 3.779 3.960 0.002 0.000 0.175 83 G C -0.603 174.017 174.900 -0.466 0.000 1.004 83 G CA -0.164 44.807 45.100 -0.215 0.000 0.671 83 G HN 0.624 nan 8.290 nan 0.000 0.512 84 Y N 0.083 120.351 120.300 -0.054 0.000 2.562 84 Y HA 0.731 5.282 4.550 0.002 0.000 0.345 84 Y C 0.330 176.212 175.900 -0.030 0.000 1.045 84 Y CA -0.724 57.359 58.100 -0.029 0.000 1.028 84 Y CB 2.256 40.708 38.460 -0.012 0.000 1.297 84 Y HN 0.152 nan 8.280 nan 0.000 0.463 85 S N 0.891 116.673 115.700 0.137 0.000 2.600 85 S HA 0.400 4.871 4.470 0.002 0.000 0.300 85 S C -1.002 173.649 174.600 0.084 0.000 1.087 85 S CA -1.244 57.001 58.200 0.075 0.000 0.965 85 S CB 1.733 64.954 63.200 0.034 0.000 1.089 85 S HN 0.520 nan 8.310 nan 0.000 0.496 86 K N 0.440 120.874 120.400 0.056 0.000 2.484 86 K HA 0.317 4.638 4.320 0.002 0.000 0.280 86 K C 1.125 177.759 176.600 0.055 0.000 1.013 86 K CA 1.168 57.487 56.287 0.054 0.000 1.029 86 K CB -0.254 32.269 32.500 0.039 0.000 0.902 86 K HN 0.928 nan 8.250 nan 0.000 0.481 87 G N 3.321 112.158 108.800 0.063 0.000 2.254 87 G HA2 -0.208 3.753 3.960 0.002 0.000 0.225 87 G HA3 -0.208 3.753 3.960 0.002 0.000 0.225 87 G C -0.458 174.481 174.900 0.066 0.000 1.003 87 G CA 0.010 45.144 45.100 0.057 0.000 0.622 87 G HN 0.729 nan 8.290 nan 0.000 0.507 88 D N 0.958 121.410 120.400 0.087 0.000 2.493 88 D HA 0.332 4.973 4.640 0.002 0.000 0.240 88 D C 0.468 176.834 176.300 0.111 0.000 1.142 88 D CA 0.084 54.149 54.000 0.109 0.000 0.872 88 D CB 1.289 42.196 40.800 0.178 0.000 1.173 88 D HN 0.301 nan 8.370 nan 0.000 0.467 89 L N 3.938 125.219 121.223 0.097 0.000 2.290 89 L HA 0.333 4.674 4.340 0.002 0.000 0.284 89 L C -0.389 176.558 176.870 0.128 0.000 1.078 89 L CA -0.301 54.595 54.840 0.093 0.000 0.815 89 L CB 1.089 43.191 42.059 0.073 0.000 1.162 89 L HN 0.247 nan 8.230 nan 0.000 0.435 90 V N 2.285 122.278 119.914 0.133 0.000 3.078 90 V HA 1.005 5.126 4.120 0.002 0.000 0.311 90 V C -0.443 175.755 176.094 0.174 0.000 1.138 90 V CA -0.529 61.879 62.300 0.180 0.000 1.007 90 V CB 1.349 33.278 31.823 0.177 0.000 1.045 90 V HN 0.986 nan 8.190 nan 0.000 0.432 91 A N 1.879 124.850 122.820 0.250 0.000 2.312 91 A HA 0.908 5.229 4.320 0.002 0.000 0.328 91 A C -0.600 177.184 177.584 0.333 0.000 1.158 91 A CA -0.731 51.459 52.037 0.255 0.000 0.821 91 A CB 1.628 20.776 19.000 0.248 0.000 1.170 91 A HN 1.514 nan 8.150 nan 0.000 0.490 92 V N 2.678 122.717 119.914 0.208 0.000 2.444 92 V HA 0.247 4.368 4.120 0.002 0.000 0.294 92 V C -0.189 175.784 176.094 -0.201 0.000 1.022 92 V CA -0.932 61.397 62.300 0.048 0.000 0.850 92 V CB 1.556 33.358 31.823 -0.035 0.000 0.992 92 V HN 0.909 nan 8.190 nan 0.000 0.426 93 N N 7.897 126.237 118.700 -0.599 0.000 2.399 93 N HA 0.225 4.966 4.740 0.002 0.000 0.259 93 N C -1.293 173.810 175.510 -0.679 0.000 1.160 93 N CA -1.936 50.555 53.050 -0.932 0.000 0.946 93 N CB 1.490 39.165 38.487 -1.353 0.000 1.156 93 N HN 0.344 nan 8.380 nan 0.000 0.489 94 P HA 0.025 nan 4.420 nan 0.000 0.241 94 P C -0.467 176.221 177.300 -1.020 0.000 1.191 94 P CA 0.413 62.926 63.100 -0.978 0.000 0.771 94 P CB -0.142 30.882 31.700 -1.128 0.000 0.929 95 W N 2.005 123.055 121.300 -0.418 0.000 1.738 95 W HA 0.373 5.034 4.660 0.001 0.000 0.399 95 W C 0.167 176.493 176.519 -0.322 0.000 0.744 95 W CA -0.863 56.211 57.345 -0.451 0.000 1.695 95 W CB -0.156 28.994 29.460 -0.516 0.000 1.820 95 W HN -0.053 nan 8.180 nan 0.000 0.262 96 Q N 1.340 120.974 119.800 -0.278 0.000 2.230 96 Q HA 0.621 4.962 4.340 0.002 0.000 0.253 96 Q C 0.495 176.401 176.000 -0.155 0.000 0.919 96 Q CA -0.558 54.847 55.803 -0.664 0.000 0.908 96 Q CB 2.015 30.156 28.738 -0.994 0.000 1.245 96 Q HN 0.468 nan 8.270 nan 0.000 0.437 97 G N 0.618 109.414 108.800 -0.007 0.000 2.473 97 G HA2 0.296 4.258 3.960 0.002 0.000 0.321 97 G HA3 0.296 4.258 3.960 0.002 0.000 0.321 97 G C 0.144 175.100 174.900 0.093 0.000 1.200 97 G CA -0.682 44.477 45.100 0.098 0.000 0.963 97 G HN 0.711 nan 8.290 nan 0.000 0.483 98 E N -0.547 119.691 120.200 0.063 0.000 2.358 98 E HA 0.231 4.582 4.350 0.002 0.000 0.195 98 E C 1.650 178.287 176.600 0.063 0.000 1.010 98 E CA 0.895 57.333 56.400 0.062 0.000 0.856 98 E CB 0.047 29.777 29.700 0.049 0.000 0.795 98 E HN 1.361 nan 8.360 nan 0.000 0.504 99 G N 0.436 109.271 108.800 0.058 0.000 2.213 99 G HA2 -0.389 3.572 3.960 0.002 0.000 0.236 99 G HA3 -0.389 3.572 3.960 0.002 0.000 0.236 99 G C 1.115 176.027 174.900 0.020 0.000 0.991 99 G CA 0.348 45.463 45.100 0.026 0.000 0.629 99 G HN 0.404 nan 8.290 nan 0.000 0.517 100 N N -0.296 118.425 118.700 0.034 0.000 2.332 100 N HA 0.148 4.889 4.740 0.002 0.000 0.190 100 N C 1.651 177.183 175.510 0.037 0.000 1.117 100 N CA 1.088 54.156 53.050 0.029 0.000 0.883 100 N CB 0.018 38.526 38.487 0.034 0.000 1.089 100 N HN 0.960 nan 8.380 nan 0.000 0.480 101 C N -0.465 118.871 119.300 0.059 0.000 2.705 101 C HA 0.218 4.679 4.460 0.002 0.000 0.365 101 C C 2.000 177.030 174.990 0.067 0.000 1.353 101 C CA -0.895 58.177 59.018 0.090 0.000 2.339 101 C CB -0.616 27.207 27.740 0.138 0.000 2.576 101 C HN 0.520 nan 8.230 nan 0.000 0.716 102 Y N 0.959 121.220 120.300 -0.064 0.000 2.081 102 Y HA -0.197 4.354 4.550 0.002 0.000 0.280 102 Y C 2.198 177.939 175.900 -0.264 0.000 1.163 102 Y CA 2.496 60.471 58.100 -0.210 0.000 1.135 102 Y CB -0.784 37.453 38.460 -0.372 0.000 0.970 102 Y HN 0.777 nan 8.280 nan 0.000 0.498 103 Y N -1.509 118.797 120.300 0.011 0.000 2.242 103 Y HA -0.219 4.332 4.550 0.002 0.000 0.291 103 Y C 2.844 178.685 175.900 -0.099 0.000 1.137 103 Y CA 1.386 59.438 58.100 -0.079 0.000 1.181 103 Y CB -1.061 37.412 38.460 0.021 0.000 0.989 103 Y HN 0.216 nan 8.280 nan 0.000 0.527 104 C N -0.301 119.037 119.300 0.065 0.000 2.440 104 C HA -0.125 4.336 4.460 0.002 0.000 0.278 104 C C 2.668 177.632 174.990 -0.044 0.000 1.295 104 C CA 0.737 59.779 59.018 0.039 0.000 1.738 104 C CB -0.876 26.898 27.740 0.055 0.000 1.987 104 C HN 0.484 nan 8.230 nan 0.000 0.492 105 R N 1.159 121.590 120.500 -0.116 0.000 2.148 105 R HA -0.023 4.318 4.340 0.002 0.000 0.227 105 R C 1.586 177.773 176.300 -0.189 0.000 1.103 105 R CA 1.249 57.262 56.100 -0.146 0.000 0.983 105 R CB -0.335 29.870 30.300 -0.159 0.000 0.874 105 R HN 0.700 nan 8.270 nan 0.000 0.451 106 I N -2.867 117.532 120.570 -0.286 0.000 3.858 106 I HA 0.376 4.547 4.170 0.002 0.000 0.325 106 I C 0.465 176.522 176.117 -0.099 0.000 1.403 106 I CA 0.141 61.298 61.300 -0.239 0.000 1.169 106 I CB 0.347 38.111 38.000 -0.394 0.000 1.077 106 I HN 0.104 nan 8.210 nan 0.000 0.403 107 G N 1.863 110.632 108.800 -0.051 0.000 2.198 107 G HA2 -0.222 3.739 3.960 0.002 0.000 0.257 107 G HA3 -0.222 3.739 3.960 0.002 0.000 0.257 107 G C -0.018 174.937 174.900 0.091 0.000 1.042 107 G CA 0.074 45.185 45.100 0.017 0.000 0.791 107 G HN 0.570 nan 8.290 nan 0.000 0.502 108 E N 0.474 120.741 120.200 0.110 0.000 3.846 108 E HA 0.110 4.461 4.350 0.002 0.000 0.216 108 E C 1.523 178.222 176.600 0.165 0.000 1.092 108 E CA -0.040 56.470 56.400 0.184 0.000 1.370 108 E CB 0.176 29.969 29.700 0.155 0.000 1.227 108 E HN 0.736 nan 8.360 nan 0.000 0.442 109 E N 0.643 120.988 120.200 0.242 0.000 2.219 109 E HA -0.248 4.103 4.350 0.002 0.000 0.198 109 E C 1.402 178.171 176.600 0.282 0.000 0.998 109 E CA 1.182 57.733 56.400 0.250 0.000 0.818 109 E CB -0.476 29.411 29.700 0.311 0.000 0.741 109 E HN 0.501 nan 8.360 nan 0.000 0.477 110 H N 0.679 119.861 119.070 0.186 0.000 2.524 110 H HA 0.086 4.643 4.556 0.002 0.000 0.282 110 H C 1.549 177.049 175.328 0.287 0.000 1.016 110 H CA 0.420 56.601 56.048 0.221 0.000 1.270 110 H CB -0.429 29.334 29.762 0.002 0.000 1.394 110 H HN 0.166 nan 8.280 nan 0.000 0.568 111 L N 1.301 122.337 121.223 -0.312 0.000 2.791 111 L HA 0.157 4.498 4.340 0.002 0.000 0.239 111 L C 0.615 177.388 176.870 -0.162 0.000 1.203 111 L CA -0.611 54.029 54.840 -0.334 0.000 1.002 111 L CB 0.156 41.835 42.059 -0.634 0.000 1.295 111 L HN 0.187 nan 8.230 nan 0.000 0.504 112 C N 0.589 119.913 119.300 0.041 0.000 2.665 112 C HA -0.068 4.393 4.460 0.002 0.000 0.416 112 C C 1.919 176.923 174.990 0.023 0.000 1.305 112 C CA -0.151 58.923 59.018 0.093 0.000 1.903 112 C CB 0.357 28.157 27.740 0.100 0.000 2.704 112 C HN 0.503 nan 8.230 nan 0.000 0.629 113 D N 1.564 122.014 120.400 0.083 0.000 2.269 113 D HA -0.013 4.628 4.640 0.002 0.000 0.208 113 D C 0.813 177.105 176.300 -0.013 0.000 0.963 113 D CA 1.231 55.255 54.000 0.041 0.000 0.864 113 D CB 0.096 40.953 40.800 0.097 0.000 0.936 113 D HN 0.600 nan 8.370 nan 0.000 0.505 114 S N 1.654 117.349 115.700 -0.007 0.000 2.062 114 S HA 0.213 4.684 4.470 0.002 0.000 0.163 114 S C -2.486 172.079 174.600 -0.058 0.000 1.612 114 S CA -1.020 57.165 58.200 -0.024 0.000 1.251 114 S CB 1.782 64.990 63.200 0.014 0.000 1.174 114 S HN 0.104 nan 8.310 nan 0.000 0.428 115 P HA 0.184 nan 4.420 nan 0.000 0.268 115 P C -0.826 176.331 177.300 -0.239 0.000 1.205 115 P CA -0.271 62.694 63.100 -0.226 0.000 0.771 115 P CB 0.649 31.988 31.700 -0.603 0.000 0.858 116 R N 2.659 123.037 120.500 -0.203 0.000 2.363 116 R HA 0.272 4.613 4.340 0.002 0.000 0.297 116 R C -0.951 175.296 176.300 -0.088 0.000 1.208 116 R CA -0.357 55.437 56.100 -0.510 0.000 1.121 116 R CB 0.691 30.478 30.300 -0.855 0.000 1.124 116 R HN 0.493 nan 8.270 nan 0.000 0.561 117 W N 4.884 126.108 121.300 -0.126 0.000 2.288 117 W HA 0.306 4.967 4.660 0.002 0.000 0.325 117 W C -0.024 176.445 176.519 -0.085 0.000 1.019 117 W CA -1.412 55.894 57.345 -0.064 0.000 1.403 117 W CB 0.236 29.817 29.460 0.202 0.000 1.226 117 W HN 0.342 nan 8.180 nan 0.000 0.391 118 L N 3.577 124.757 121.223 -0.070 0.000 2.559 118 L HA 0.239 4.580 4.340 0.002 0.000 0.274 118 L C 1.487 178.337 176.870 -0.032 0.000 1.205 118 L CA 1.204 56.014 54.840 -0.050 0.000 0.907 118 L CB -0.199 41.754 42.059 -0.177 0.000 1.153 118 L HN 0.851 nan 8.230 nan 0.000 0.490 119 G N 2.725 111.563 108.800 0.064 0.000 2.195 119 G HA2 -0.242 3.719 3.960 0.002 0.000 0.246 119 G HA3 -0.242 3.719 3.960 0.002 0.000 0.246 119 G C 0.618 175.631 174.900 0.188 0.000 0.984 119 G CA 0.210 45.354 45.100 0.075 0.000 0.633 119 G HN 0.498 nan 8.290 nan 0.000 0.525 120 I N 0.577 121.302 120.570 0.259 0.000 3.534 120 I HA 0.176 4.347 4.170 0.002 0.000 0.251 120 I C 1.766 178.036 176.117 0.254 0.000 1.136 120 I CA 1.625 63.120 61.300 0.325 0.000 1.475 120 I CB -0.902 37.413 38.000 0.526 0.000 1.526 120 I HN 0.349 nan 8.210 nan 0.000 0.454 121 N N -0.104 118.766 118.700 0.284 0.000 2.171 121 N HA 0.108 4.850 4.740 0.002 0.000 0.212 121 N C -0.370 175.241 175.510 0.169 0.000 1.184 121 N CA 0.014 53.177 53.050 0.188 0.000 0.888 121 N CB 0.630 39.202 38.487 0.142 0.000 1.038 121 N HN 0.090 nan 8.380 nan 0.000 0.517 122 F N 0.718 120.696 119.950 0.046 0.000 2.599 122 F HA 0.363 4.891 4.527 0.002 0.000 0.311 122 F C -0.133 175.675 175.800 0.014 0.000 1.076 122 F CA -1.106 56.907 58.000 0.020 0.000 0.937 122 F CB 1.383 40.389 39.000 0.009 0.000 1.282 122 F HN -0.247 nan 8.300 nan 0.000 0.460 123 D N 1.190 121.677 120.400 0.146 0.000 2.472 123 D HA 0.312 4.953 4.640 0.002 0.000 0.237 123 D C 0.382 176.726 176.300 0.073 0.000 1.141 123 D CA 0.594 54.645 54.000 0.085 0.000 0.875 123 D CB 1.113 41.952 40.800 0.064 0.000 1.192 123 D HN 0.701 nan 8.370 nan 0.000 0.450 124 G N -0.133 108.678 108.800 0.018 0.000 2.990 124 G HA2 0.463 4.424 3.960 0.002 0.000 0.208 124 G HA3 0.463 4.424 3.960 0.002 0.000 0.208 124 G C 0.473 175.356 174.900 -0.028 0.000 1.334 124 G CA 0.015 45.091 45.100 -0.039 0.000 1.024 124 G HN 0.422 nan 8.290 nan 0.000 0.574 125 A N -1.415 121.366 122.820 -0.065 0.000 2.251 125 A HA 0.257 4.578 4.320 0.002 0.000 0.209 125 A C 0.535 178.215 177.584 0.161 0.000 1.187 125 A CA 0.136 52.187 52.037 0.022 0.000 0.823 125 A CB -0.276 18.729 19.000 0.009 0.000 0.846 125 A HN 0.416 nan 8.150 nan 0.000 0.486 126 Y N 0.870 121.164 120.300 -0.010 0.000 3.096 126 Y HA 0.495 5.046 4.550 0.002 0.000 0.377 126 Y C 0.812 176.707 175.900 -0.007 0.000 1.107 126 Y CA -0.411 57.680 58.100 -0.014 0.000 2.045 126 Y CB -1.555 36.901 38.460 -0.007 0.000 2.203 126 Y HN 0.401 nan 8.280 nan 0.000 0.408 127 A N -0.527 122.371 122.820 0.130 0.000 2.536 127 A HA 0.477 4.798 4.320 0.002 0.000 0.293 127 A C 0.810 178.392 177.584 -0.004 0.000 1.119 127 A CA -0.722 51.356 52.037 0.069 0.000 0.654 127 A CB 0.726 19.779 19.000 0.089 0.000 1.291 127 A HN 0.246 nan 8.150 nan 0.000 0.439 128 E N -0.954 119.225 120.200 -0.035 0.000 2.072 128 E HA -0.042 4.309 4.350 0.002 0.000 0.191 128 E C -0.568 175.746 176.600 -0.477 0.000 0.985 128 E CA 1.629 57.883 56.400 -0.243 0.000 0.801 128 E CB -0.065 29.520 29.700 -0.192 0.000 0.750 128 E HN 0.541 nan 8.360 nan 0.000 0.452 129 Y N -1.477 118.838 120.300 0.025 0.000 2.605 129 Y HA 0.541 5.092 4.550 0.002 0.000 0.343 129 Y C -0.522 175.392 175.900 0.023 0.000 1.036 129 Y CA -1.108 57.005 58.100 0.021 0.000 1.065 129 Y CB 2.045 40.515 38.460 0.016 0.000 1.288 129 Y HN -0.287 nan 8.280 nan 0.000 0.481 130 V N 3.395 123.416 119.914 0.179 0.000 2.851 130 V HA 0.498 4.619 4.120 0.002 0.000 0.307 130 V C -1.500 174.645 176.094 0.085 0.000 1.129 130 V CA -0.765 61.597 62.300 0.103 0.000 0.932 130 V CB 1.779 33.633 31.823 0.051 0.000 1.024 130 V HN 0.625 nan 8.190 nan 0.000 0.426 131 I N 6.241 126.853 120.570 0.071 0.000 2.395 131 I HA 0.329 4.500 4.170 0.002 0.000 0.289 131 I C -0.036 176.098 176.117 0.028 0.000 1.023 131 I CA -0.052 61.280 61.300 0.054 0.000 1.350 131 I CB 1.702 39.742 38.000 0.067 0.000 1.409 131 I HN 0.362 nan 8.210 nan 0.000 0.507 132 V N 10.172 130.093 119.914 0.011 0.000 2.333 132 V HA 0.169 4.290 4.120 0.002 0.000 0.274 132 V C -1.466 174.628 176.094 0.001 0.000 1.028 132 V CA -1.229 61.063 62.300 -0.014 0.000 0.851 132 V CB 1.233 33.053 31.823 -0.005 0.000 1.000 132 V HN 0.590 nan 8.190 nan 0.000 0.456 133 P HA -0.164 nan 4.420 nan 0.000 0.216 133 P C 0.359 177.705 177.300 0.077 0.000 1.154 133 P CA 1.601 64.688 63.100 -0.022 0.000 0.865 133 P CB 0.130 31.734 31.700 -0.159 0.000 0.789 134 H N -2.683 116.414 119.070 0.046 0.000 2.877 134 H HA 0.091 4.648 4.556 0.002 0.000 0.347 134 H C 0.345 175.740 175.328 0.111 0.000 1.042 134 H CA -0.810 55.306 56.048 0.115 0.000 1.276 134 H CB 0.897 30.747 29.762 0.147 0.000 1.681 134 H HN -0.017 nan 8.280 nan 0.000 0.521 135 Y N 4.243 124.643 120.300 0.166 0.000 2.403 135 Y HA -0.113 4.438 4.550 0.002 0.000 0.291 135 Y C 1.911 177.922 175.900 0.186 0.000 1.143 135 Y CA 1.310 59.459 58.100 0.081 0.000 1.257 135 Y CB -0.155 38.275 38.460 -0.050 0.000 0.984 135 Y HN 0.436 nan 8.280 nan 0.000 0.550 136 K N -0.655 119.561 120.400 -0.306 0.000 2.442 136 K HA -0.157 4.164 4.320 0.002 0.000 0.198 136 K C 0.289 176.735 176.600 -0.256 0.000 1.042 136 K CA 1.256 57.312 56.287 -0.387 0.000 0.958 136 K CB -0.675 31.427 32.500 -0.662 0.000 0.766 136 K HN 0.436 nan 8.250 nan 0.000 0.474 137 Y N 1.329 121.591 120.300 -0.062 0.000 2.495 137 Y HA 0.305 4.856 4.550 0.002 0.000 0.293 137 Y C 0.499 176.381 175.900 -0.031 0.000 1.186 137 Y CA -0.335 57.703 58.100 -0.103 0.000 1.266 137 Y CB 0.022 38.368 38.460 -0.190 0.000 1.101 137 Y HN 0.002 nan 8.280 nan 0.000 0.517 138 M N -0.907 118.830 119.600 0.229 0.000 2.644 138 M HA 0.324 4.805 4.480 0.002 0.000 0.316 138 M C -1.527 175.072 176.300 0.498 0.000 1.200 138 M CA -0.967 54.515 55.300 0.303 0.000 0.944 138 M CB 2.211 34.863 32.600 0.086 0.000 1.691 138 M HN 0.023 nan 8.290 nan 0.000 0.471 139 Y N 0.991 121.510 120.300 0.364 0.000 2.346 139 Y HA 0.357 4.909 4.550 0.002 0.000 0.332 139 Y C -0.856 175.161 175.900 0.194 0.000 0.985 139 Y CA -0.841 57.403 58.100 0.240 0.000 1.112 139 Y CB 1.342 39.826 38.460 0.039 0.000 1.170 139 Y HN 0.501 nan 8.280 nan 0.000 0.447 140 K N 6.937 127.295 120.400 -0.070 0.000 2.383 140 K HA 0.256 4.577 4.320 0.002 0.000 0.286 140 K C -0.740 175.877 176.600 0.029 0.000 1.051 140 K CA -0.156 56.145 56.287 0.024 0.000 0.974 140 K CB 0.519 32.981 32.500 -0.064 0.000 0.968 140 K HN 0.667 nan 8.250 nan 0.000 0.475 141 L N 3.551 124.863 121.223 0.148 0.000 2.416 141 L HA 0.118 4.459 4.340 0.002 0.000 0.272 141 L C 1.404 178.326 176.870 0.086 0.000 1.161 141 L CA -0.033 54.903 54.840 0.160 0.000 0.845 141 L CB 0.616 42.754 42.059 0.131 0.000 1.119 141 L HN 0.603 nan 8.230 nan 0.000 0.464 142 R N 1.187 121.740 120.500 0.089 0.000 2.194 142 R HA 0.098 4.439 4.340 0.002 0.000 0.194 142 R C 1.861 178.185 176.300 0.041 0.000 0.985 142 R CA 0.491 56.619 56.100 0.046 0.000 1.104 142 R CB 0.191 30.515 30.300 0.038 0.000 1.092 142 R HN 0.547 nan 8.270 nan 0.000 0.555 143 R N -0.264 120.265 120.500 0.048 0.000 2.383 143 R HA 0.271 4.612 4.340 0.002 0.000 0.205 143 R C -0.231 176.087 176.300 0.029 0.000 0.875 143 R CA 0.165 56.283 56.100 0.032 0.000 1.039 143 R CB 0.189 30.503 30.300 0.025 0.000 1.267 143 R HN 0.126 nan 8.270 nan 0.000 0.635 144 L N 3.765 125.009 121.223 0.036 0.000 2.417 144 L HA 0.139 4.480 4.340 0.002 0.000 0.268 144 L C 0.157 177.047 176.870 0.033 0.000 1.158 144 L CA -0.534 54.322 54.840 0.027 0.000 0.819 144 L CB 0.702 42.773 42.059 0.020 0.000 1.112 144 L HN 0.265 nan 8.230 nan 0.000 0.458 145 N N 1.460 120.175 118.700 0.025 0.000 2.447 145 N HA 0.358 5.099 4.740 0.002 0.000 0.271 145 N C 0.541 176.069 175.510 0.029 0.000 1.226 145 N CA -0.136 52.930 53.050 0.026 0.000 0.980 145 N CB 0.885 39.382 38.487 0.018 0.000 1.206 145 N HN 0.574 nan 8.380 nan 0.000 0.558 146 A N 0.043 122.881 122.820 0.029 0.000 1.902 146 A HA -0.105 4.216 4.320 0.002 0.000 0.217 146 A C 1.985 179.584 177.584 0.025 0.000 1.181 146 A CA 1.748 53.804 52.037 0.031 0.000 0.623 146 A CB -1.204 17.812 19.000 0.026 0.000 0.818 146 A HN 0.479 nan 8.150 nan 0.000 0.443 147 V N 0.244 120.169 119.914 0.018 0.000 2.407 147 V HA -0.274 3.847 4.120 0.002 0.000 0.248 147 V C 2.328 178.432 176.094 0.017 0.000 1.055 147 V CA 2.306 64.615 62.300 0.014 0.000 1.049 147 V CB -0.920 30.908 31.823 0.008 0.000 0.662 147 V HN 0.670 nan 8.190 nan 0.000 0.455 148 E N 0.400 120.610 120.200 0.016 0.000 2.152 148 E HA -0.065 4.286 4.350 0.002 0.000 0.192 148 E C 2.276 178.884 176.600 0.013 0.000 0.983 148 E CA 1.104 57.511 56.400 0.013 0.000 0.818 148 E CB -0.274 29.432 29.700 0.009 0.000 0.758 148 E HN 0.610 nan 8.360 nan 0.000 0.467 149 A N 1.677 124.508 122.820 0.019 0.000 1.898 149 A HA 0.052 4.373 4.320 0.002 0.000 0.214 149 A C 2.439 180.046 177.584 0.037 0.000 1.183 149 A CA 1.201 53.250 52.037 0.020 0.000 0.622 149 A CB -0.640 18.383 19.000 0.038 0.000 0.824 149 A HN 0.258 nan 8.150 nan 0.000 0.444 150 A N 0.696 123.542 122.820 0.043 0.000 1.896 150 A HA -0.168 4.153 4.320 0.002 0.000 0.220 150 A C 0.180 177.799 177.584 0.058 0.000 1.206 150 A CA 2.298 54.365 52.037 0.050 0.000 0.647 150 A CB -1.945 17.078 19.000 0.037 0.000 0.828 150 A HN 0.449 nan 8.150 nan 0.000 0.455 151 P HA -0.101 nan 4.420 nan 0.000 0.221 151 P C 1.168 178.519 177.300 0.086 0.000 1.145 151 P CA 0.772 63.911 63.100 0.065 0.000 0.795 151 P CB -0.164 31.567 31.700 0.052 0.000 0.775 152 L N -1.114 120.151 121.223 0.069 0.000 2.362 152 L HA -0.084 4.257 4.340 0.002 0.000 0.219 152 L C 2.093 179.061 176.870 0.162 0.000 1.134 152 L CA 1.735 56.615 54.840 0.067 0.000 0.807 152 L CB -1.447 40.600 42.059 -0.020 0.000 0.927 152 L HN 0.134 nan 8.230 nan 0.000 0.447 153 T N -5.295 109.382 114.554 0.204 0.000 3.148 153 T HA -0.035 4.316 4.350 0.002 0.000 0.253 153 T C 1.234 176.132 174.700 0.329 0.000 1.134 153 T CA 0.451 62.714 62.100 0.271 0.000 1.051 153 T CB 0.035 68.988 68.868 0.141 0.000 0.959 153 T HN 0.434 nan 8.240 nan 0.000 0.525 154 C N 0.368 119.857 119.300 0.314 0.000 3.166 154 C HA 0.314 4.775 4.460 0.002 0.000 0.354 154 C C 2.895 178.016 174.990 0.218 0.000 2.030 154 C CA 0.810 60.067 59.018 0.400 0.000 1.866 154 C CB 0.220 28.293 27.740 0.554 0.000 2.020 154 C HN 0.580 nan 8.230 nan 0.000 0.618 155 S N 1.281 117.087 115.700 0.177 0.000 2.399 155 S HA 0.048 4.519 4.470 0.002 0.000 0.231 155 S C 1.773 176.427 174.600 0.090 0.000 1.022 155 S CA 2.176 60.446 58.200 0.118 0.000 0.983 155 S CB -1.015 62.248 63.200 0.106 0.000 0.803 155 S HN 0.918 nan 8.310 nan 0.000 0.480 156 G N 1.659 110.518 108.800 0.099 0.000 2.424 156 G HA2 0.010 3.971 3.960 0.002 0.000 0.214 156 G HA3 0.010 3.971 3.960 0.002 0.000 0.214 156 G C 1.386 176.347 174.900 0.101 0.000 1.202 156 G CA 0.593 45.742 45.100 0.081 0.000 0.793 156 G HN 0.500 nan 8.290 nan 0.000 0.534 157 I N 0.805 121.443 120.570 0.114 0.000 2.286 157 I HA -0.170 4.001 4.170 0.002 0.000 0.248 157 I C 2.758 178.912 176.117 0.062 0.000 1.115 157 I CA 1.658 63.020 61.300 0.104 0.000 1.392 157 I CB -0.080 38.034 38.000 0.189 0.000 1.065 157 I HN 0.145 nan 8.210 nan 0.000 0.418 158 T N 0.106 114.669 114.554 0.016 0.000 2.674 158 T HA -0.184 4.167 4.350 0.002 0.000 0.265 158 T C 1.773 176.462 174.700 -0.018 0.000 1.039 158 T CA 2.248 64.310 62.100 -0.064 0.000 1.150 158 T CB -0.586 68.231 68.868 -0.085 0.000 0.864 158 T HN 0.595 nan 8.240 nan 0.000 0.427 159 T N -0.595 113.971 114.554 0.020 0.000 3.023 159 T HA -0.034 4.317 4.350 0.002 0.000 0.266 159 T C 1.740 176.454 174.700 0.024 0.000 1.093 159 T CA 0.526 62.629 62.100 0.005 0.000 1.129 159 T CB -0.587 68.284 68.868 0.005 0.000 0.899 159 T HN 0.442 nan 8.240 nan 0.000 0.491 160 Y N 2.133 122.405 120.300 -0.046 0.000 2.163 160 Y HA 0.096 4.647 4.550 0.002 0.000 0.288 160 Y C 2.807 178.677 175.900 -0.051 0.000 1.136 160 Y CA 1.290 59.363 58.100 -0.044 0.000 1.147 160 Y CB -0.225 38.213 38.460 -0.037 0.000 0.987 160 Y HN 0.055 nan 8.280 nan 0.000 0.509 161 R N 0.150 120.750 120.500 0.166 0.000 2.081 161 R HA -0.142 4.199 4.340 0.002 0.000 0.235 161 R C 2.303 178.582 176.300 -0.036 0.000 1.131 161 R CA 1.263 57.400 56.100 0.063 0.000 0.960 161 R CB -0.516 29.784 30.300 0.000 0.000 0.856 161 R HN 0.439 nan 8.270 nan 0.000 0.436 162 A N 0.132 122.920 122.820 -0.053 0.000 1.930 162 A HA -0.079 4.242 4.320 0.002 0.000 0.217 162 A C 2.192 179.714 177.584 -0.103 0.000 1.175 162 A CA 1.388 53.379 52.037 -0.076 0.000 0.627 162 A CB -0.370 18.582 19.000 -0.080 0.000 0.815 162 A HN 0.229 nan 8.150 nan 0.000 0.443 163 V N -0.177 119.657 119.914 -0.132 0.000 2.515 163 V HA -0.194 3.927 4.120 0.002 0.000 0.250 163 V C 2.589 178.577 176.094 -0.177 0.000 1.058 163 V CA 2.115 64.318 62.300 -0.162 0.000 1.064 163 V CB -0.762 30.943 31.823 -0.197 0.000 0.675 163 V HN 0.671 nan 8.190 nan 0.000 0.461 164 R N 0.394 120.772 120.500 -0.203 0.000 2.073 164 R HA -0.112 4.229 4.340 0.002 0.000 0.229 164 R C 2.297 178.541 176.300 -0.092 0.000 1.120 164 R CA 1.363 57.363 56.100 -0.166 0.000 0.967 164 R CB -0.113 30.094 30.300 -0.155 0.000 0.862 164 R HN 0.411 nan 8.270 nan 0.000 0.436 165 K N -0.156 120.201 120.400 -0.072 0.000 2.283 165 K HA -0.017 4.304 4.320 0.002 0.000 0.202 165 K C 1.718 178.283 176.600 -0.059 0.000 1.048 165 K CA 0.966 57.224 56.287 -0.047 0.000 0.948 165 K CB 0.080 32.561 32.500 -0.032 0.000 0.742 165 K HN 0.204 nan 8.250 nan 0.000 0.458 166 A N 1.085 123.857 122.820 -0.081 0.000 2.239 166 A HA -0.028 4.293 4.320 0.002 0.000 0.209 166 A C 0.484 178.024 177.584 -0.074 0.000 1.171 166 A CA 0.389 52.374 52.037 -0.086 0.000 0.768 166 A CB -0.285 18.651 19.000 -0.105 0.000 0.790 166 A HN 0.189 nan 8.150 nan 0.000 0.478 167 S N -0.994 114.665 115.700 -0.068 0.000 3.405 167 S HA -0.152 4.319 4.470 0.002 0.000 0.373 167 S C 0.044 174.610 174.600 -0.057 0.000 0.939 167 S CA 0.695 58.861 58.200 -0.056 0.000 1.295 167 S CB -1.914 61.261 63.200 -0.043 0.000 0.919 167 S HN 0.532 nan 8.310 nan 0.000 0.535 168 L N 1.543 122.726 121.223 -0.067 0.000 2.399 168 L HA 0.705 5.046 4.340 0.002 0.000 0.266 168 L C 0.538 177.378 176.870 -0.050 0.000 1.114 168 L CA -0.582 54.222 54.840 -0.060 0.000 0.804 168 L CB 0.984 43.001 42.059 -0.070 0.000 1.146 168 L HN 0.591 nan 8.230 nan 0.000 0.451 169 D N -0.363 120.013 120.400 -0.039 0.000 2.615 169 D HA 0.327 4.968 4.640 0.002 0.000 0.267 169 D C -2.521 173.764 176.300 -0.025 0.000 1.236 169 D CA -1.440 52.542 54.000 -0.031 0.000 0.839 169 D CB 1.397 42.182 40.800 -0.026 0.000 1.380 169 D HN 0.037 nan 8.370 nan 0.000 0.433 170 P HA -0.108 nan 4.420 nan 0.000 0.220 170 P C 1.038 178.333 177.300 -0.009 0.000 1.144 170 P CA 1.788 64.879 63.100 -0.014 0.000 0.800 170 P CB -0.054 31.639 31.700 -0.012 0.000 0.772 171 T N -5.201 109.347 114.554 -0.010 0.000 3.107 171 T HA 0.150 4.501 4.350 0.002 0.000 0.249 171 T C 0.646 175.341 174.700 -0.008 0.000 1.096 171 T CA 0.020 62.116 62.100 -0.007 0.000 1.012 171 T CB -0.240 68.624 68.868 -0.008 0.000 0.977 171 T HN 0.046 nan 8.240 nan 0.000 0.527 172 K N 0.888 121.280 120.400 -0.013 0.000 2.185 172 K HA 0.598 4.919 4.320 0.002 0.000 0.240 172 K C -0.812 175.781 176.600 -0.012 0.000 0.983 172 K CA -0.742 55.535 56.287 -0.016 0.000 0.873 172 K CB 1.684 34.168 32.500 -0.027 0.000 1.118 172 K HN -0.053 nan 8.250 nan 0.000 0.441 173 T N 1.737 116.283 114.554 -0.014 0.000 2.824 173 T HA 0.353 4.704 4.350 0.002 0.000 0.282 173 T C -1.193 173.490 174.700 -0.028 0.000 0.993 173 T CA -0.676 61.420 62.100 -0.008 0.000 0.967 173 T CB 0.887 69.754 68.868 -0.002 0.000 0.960 173 T HN 0.293 nan 8.240 nan 0.000 0.441 174 L N 4.217 125.421 121.223 -0.032 0.000 2.317 174 L HA 0.838 5.179 4.340 0.002 0.000 0.281 174 L C -1.376 175.455 176.870 -0.064 0.000 1.024 174 L CA -0.893 53.910 54.840 -0.062 0.000 0.810 174 L CB 1.302 43.319 42.059 -0.070 0.000 1.240 174 L HN 0.552 nan 8.230 nan 0.000 0.427 175 L N 5.782 126.943 121.223 -0.104 0.000 2.333 175 L HA 0.667 5.008 4.340 0.002 0.000 0.280 175 L C -1.268 175.488 176.870 -0.190 0.000 1.004 175 L CA -0.288 54.476 54.840 -0.127 0.000 0.820 175 L CB 1.831 43.814 42.059 -0.126 0.000 1.247 175 L HN 0.422 nan 8.230 nan 0.000 0.416 176 V N 6.050 125.860 119.914 -0.173 0.000 2.347 176 V HA 0.417 4.538 4.120 0.002 0.000 0.280 176 V C -0.232 175.717 176.094 -0.240 0.000 1.021 176 V CA -0.693 61.493 62.300 -0.190 0.000 0.847 176 V CB 1.574 33.323 31.823 -0.124 0.000 0.990 176 V HN 0.531 nan 8.190 nan 0.000 0.444 177 V N 4.332 124.061 119.914 -0.309 0.000 2.364 177 V HA 0.671 4.792 4.120 0.002 0.000 0.272 177 V C 1.052 177.014 176.094 -0.221 0.000 1.036 177 V CA 0.630 62.713 62.300 -0.362 0.000 0.880 177 V CB 0.640 32.172 31.823 -0.484 0.000 0.991 177 V HN 1.219 nan 8.190 nan 0.000 0.460 178 G N 4.361 113.068 108.800 -0.155 0.000 2.203 178 G HA2 -0.109 3.852 3.960 0.002 0.000 0.231 178 G HA3 -0.109 3.852 3.960 0.002 0.000 0.231 178 G C 0.770 175.641 174.900 -0.048 0.000 1.058 178 G CA 0.235 45.286 45.100 -0.081 0.000 0.781 178 G HN 1.290 nan 8.290 nan 0.000 0.496 179 A N -0.428 122.357 122.820 -0.059 0.000 2.178 179 A HA 0.402 4.723 4.320 0.002 0.000 0.218 179 A C 2.389 179.970 177.584 -0.005 0.000 1.157 179 A CA 2.181 54.194 52.037 -0.040 0.000 0.689 179 A CB -0.174 18.796 19.000 -0.049 0.000 0.787 179 A HN 1.655 nan 8.150 nan 0.000 0.465 180 G N -1.035 107.774 108.800 0.015 0.000 3.088 180 G HA2 0.401 4.362 3.960 0.002 0.000 0.217 180 G HA3 0.401 4.362 3.960 0.002 0.000 0.217 180 G C 0.753 175.691 174.900 0.062 0.000 1.159 180 G CA 0.620 45.742 45.100 0.036 0.000 0.760 180 G HN 0.679 nan 8.290 nan 0.000 0.550 181 G N -0.321 108.524 108.800 0.075 0.000 2.510 181 G HA2 0.418 4.379 3.960 0.002 0.000 0.280 181 G HA3 0.418 4.379 3.960 0.002 0.000 0.280 181 G C 1.296 176.250 174.900 0.090 0.000 1.386 181 G CA 0.206 45.373 45.100 0.112 0.000 1.047 181 G HN 0.167 nan 8.290 nan 0.000 0.527 182 G N -0.808 108.060 108.800 0.113 0.000 2.433 182 G HA2 -0.110 3.851 3.960 0.002 0.000 0.216 182 G HA3 -0.110 3.851 3.960 0.002 0.000 0.216 182 G C 1.675 176.621 174.900 0.077 0.000 1.186 182 G CA 0.917 46.075 45.100 0.096 0.000 0.779 182 G HN 0.303 nan 8.290 nan 0.000 0.543 183 L N 1.209 122.479 121.223 0.077 0.000 2.131 183 L HA 0.227 4.568 4.340 0.002 0.000 0.206 183 L C 3.074 179.955 176.870 0.018 0.000 1.087 183 L CA 1.392 56.261 54.840 0.048 0.000 0.767 183 L CB -0.794 41.289 42.059 0.040 0.000 0.917 183 L HN 0.245 nan 8.230 nan 0.000 0.441 184 G N -0.698 108.111 108.800 0.014 0.000 2.446 184 G HA2 -0.323 3.638 3.960 0.002 0.000 0.217 184 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 184 G C 1.627 176.524 174.900 -0.006 0.000 1.168 184 G CA 1.544 46.637 45.100 -0.011 0.000 0.771 184 G HN 0.449 nan 8.290 nan 0.000 0.551 185 T N -1.644 112.918 114.554 0.012 0.000 2.915 185 T HA -0.015 4.336 4.350 0.002 0.000 0.269 185 T C 2.249 176.954 174.700 0.007 0.000 1.071 185 T CA 1.571 63.677 62.100 0.010 0.000 1.132 185 T CB -0.120 68.761 68.868 0.022 0.000 0.878 185 T HN 0.125 nan 8.240 nan 0.000 0.479 186 M N 1.790 121.398 119.600 0.013 0.000 2.248 186 M HA 0.475 4.956 4.480 0.002 0.000 0.265 186 M C 2.510 178.811 176.300 0.001 0.000 1.079 186 M CA 0.888 56.197 55.300 0.015 0.000 1.150 186 M CB -0.923 31.696 32.600 0.032 0.000 1.366 186 M HN 0.322 nan 8.290 nan 0.000 0.433 187 A N -0.843 121.969 122.820 -0.013 0.000 1.902 187 A HA -0.113 4.208 4.320 0.002 0.000 0.217 187 A C 2.169 179.727 177.584 -0.043 0.000 1.181 187 A CA 2.031 54.046 52.037 -0.036 0.000 0.623 187 A CB -1.270 17.696 19.000 -0.057 0.000 0.818 187 A HN 0.329 nan 8.150 nan 0.000 0.443 188 V N 0.054 119.946 119.914 -0.037 0.000 2.332 188 V HA -0.331 3.790 4.120 0.002 0.000 0.248 188 V C 2.683 178.759 176.094 -0.031 0.000 1.055 188 V CA 2.316 64.594 62.300 -0.036 0.000 1.038 188 V CB -0.879 30.927 31.823 -0.029 0.000 0.651 188 V HN 0.640 nan 8.190 nan 0.000 0.450 189 Q N -0.632 119.155 119.800 -0.020 0.000 2.046 189 Q HA -0.139 4.202 4.340 0.002 0.000 0.200 189 Q C 2.303 178.293 176.000 -0.018 0.000 0.975 189 Q CA 1.769 57.563 55.803 -0.015 0.000 0.836 189 Q CB -0.218 28.517 28.738 -0.004 0.000 0.896 189 Q HN 0.576 nan 8.270 nan 0.000 0.428 190 I N 0.732 121.291 120.570 -0.017 0.000 2.226 190 I HA -0.261 3.910 4.170 0.002 0.000 0.245 190 I C 2.412 178.492 176.117 -0.062 0.000 1.100 190 I CA 0.979 62.263 61.300 -0.027 0.000 1.374 190 I CB -0.393 37.593 38.000 -0.023 0.000 1.057 190 I HN 0.140 nan 8.210 nan 0.000 0.413 191 A N 0.464 123.244 122.820 -0.067 0.000 1.972 191 A HA -0.237 4.084 4.320 0.002 0.000 0.219 191 A C 2.253 179.804 177.584 -0.055 0.000 1.169 191 A CA 1.791 53.785 52.037 -0.073 0.000 0.635 191 A CB -0.357 18.601 19.000 -0.070 0.000 0.810 191 A HN 0.247 nan 8.150 nan 0.000 0.446 192 K N -0.042 120.331 120.400 -0.043 0.000 2.116 192 K HA 0.185 4.506 4.320 0.002 0.000 0.203 192 K C 1.890 178.471 176.600 -0.032 0.000 1.052 192 K CA 1.334 57.599 56.287 -0.036 0.000 0.952 192 K CB -0.413 32.068 32.500 -0.032 0.000 0.729 192 K HN 0.288 nan 8.250 nan 0.000 0.446 193 A N -0.150 122.653 122.820 -0.029 0.000 2.016 193 A HA 0.013 4.334 4.320 0.002 0.000 0.217 193 A C 1.684 179.253 177.584 -0.024 0.000 1.162 193 A CA 1.526 53.550 52.037 -0.021 0.000 0.662 193 A CB -0.105 18.890 19.000 -0.009 0.000 0.812 193 A HN 0.258 nan 8.150 nan 0.000 0.450 194 V N -3.746 116.143 119.914 -0.042 0.000 3.392 194 V HA 0.192 4.313 4.120 0.002 0.000 0.294 194 V C 1.299 177.357 176.094 -0.060 0.000 1.561 194 V CA 0.958 63.229 62.300 -0.048 0.000 1.056 194 V CB -0.206 31.581 31.823 -0.059 0.000 0.882 194 V HN 0.491 nan 8.190 nan 0.000 0.440 195 S N -0.077 115.586 115.700 -0.062 0.000 2.497 195 S HA 0.458 4.929 4.470 0.002 0.000 0.221 195 S C 1.928 176.502 174.600 -0.042 0.000 1.037 195 S CA 1.140 59.304 58.200 -0.060 0.000 0.920 195 S CB 0.571 63.728 63.200 -0.072 0.000 0.800 195 S HN 1.880 nan 8.310 nan 0.000 0.505 196 G N 1.516 110.295 108.800 -0.036 0.000 2.184 196 G HA2 -0.176 3.785 3.960 0.002 0.000 0.264 196 G HA3 -0.176 3.785 3.960 0.002 0.000 0.264 196 G C 0.369 175.255 174.900 -0.023 0.000 0.975 196 G CA 0.179 45.263 45.100 -0.027 0.000 0.642 196 G HN 1.300 nan 8.290 nan 0.000 0.536 197 A N -0.047 122.756 122.820 -0.028 0.000 2.366 197 A HA 0.671 4.992 4.320 0.002 0.000 0.249 197 A C 0.799 178.377 177.584 -0.010 0.000 1.084 197 A CA 1.072 53.097 52.037 -0.021 0.000 0.794 197 A CB 0.336 19.317 19.000 -0.032 0.000 1.034 197 A HN 0.739 nan 8.150 nan 0.000 0.491 198 T N 1.503 116.063 114.554 0.010 0.000 2.869 198 T HA 0.473 4.824 4.350 0.002 0.000 0.295 198 T C -0.065 174.660 174.700 0.042 0.000 0.987 198 T CA 0.489 62.613 62.100 0.040 0.000 1.109 198 T CB 0.034 68.959 68.868 0.095 0.000 0.932 198 T HN 0.374 nan 8.240 nan 0.000 0.518 199 I N 3.553 124.151 120.570 0.047 0.000 2.433 199 I HA 0.478 4.649 4.170 0.002 0.000 0.292 199 I C -0.396 175.775 176.117 0.090 0.000 1.001 199 I CA -0.735 60.584 61.300 0.033 0.000 1.119 199 I CB 1.615 39.609 38.000 -0.010 0.000 1.289 199 I HN 0.425 nan 8.210 nan 0.000 0.438 200 I N 4.911 125.520 120.570 0.065 0.000 2.389 200 I HA 0.495 4.666 4.170 0.002 0.000 0.288 200 I C 0.301 176.420 176.117 0.004 0.000 0.999 200 I CA -0.433 60.916 61.300 0.082 0.000 1.129 200 I CB 1.927 39.958 38.000 0.052 0.000 1.288 200 I HN 0.636 nan 8.210 nan 0.000 0.444 201 G N 5.061 113.868 108.800 0.011 0.000 2.415 201 G HA2 0.584 4.545 3.960 0.002 0.000 0.327 201 G HA3 0.584 4.545 3.960 0.002 0.000 0.327 201 G C -1.469 173.412 174.900 -0.031 0.000 1.182 201 G CA -0.491 44.590 45.100 -0.032 0.000 0.924 201 G HN 0.377 nan 8.290 nan 0.000 0.470 202 V N 2.067 121.933 119.914 -0.081 0.000 2.656 202 V HA 0.752 4.873 4.120 0.002 0.000 0.307 202 V C -1.390 174.669 176.094 -0.058 0.000 1.051 202 V CA -0.688 61.576 62.300 -0.060 0.000 0.893 202 V CB 1.957 33.724 31.823 -0.093 0.000 0.999 202 V HN 0.827 nan 8.190 nan 0.000 0.426 203 D N 2.277 122.671 120.400 -0.009 0.000 2.812 203 D HA 0.444 5.085 4.640 0.002 0.000 0.318 203 D C -0.269 176.041 176.300 0.016 0.000 1.234 203 D CA 0.321 54.319 54.000 -0.003 0.000 0.989 203 D CB 2.633 43.436 40.800 0.005 0.000 1.442 203 D HN 0.617 nan 8.370 nan 0.000 0.537 204 V N -1.263 118.654 119.914 0.006 0.000 3.252 204 V HA 0.554 4.675 4.120 0.002 0.000 0.320 204 V C 0.078 176.176 176.094 0.007 0.000 1.459 204 V CA -0.267 62.037 62.300 0.006 0.000 1.095 204 V CB 0.152 31.966 31.823 -0.014 0.000 0.997 204 V HN 0.246 nan 8.190 nan 0.000 0.469 205 R N 0.213 120.724 120.500 0.018 0.000 2.628 205 R HA 0.502 4.843 4.340 0.002 0.000 0.288 205 R C 0.369 176.688 176.300 0.032 0.000 0.980 205 R CA -0.534 55.584 56.100 0.030 0.000 0.891 205 R CB 2.482 32.810 30.300 0.046 0.000 1.188 205 R HN 0.193 nan 8.270 nan 0.000 0.450 206 E N 1.401 121.619 120.200 0.030 0.000 2.114 206 E HA -0.279 4.072 4.350 0.002 0.000 0.199 206 E C 0.743 177.360 176.600 0.029 0.000 1.008 206 E CA 2.000 58.416 56.400 0.028 0.000 0.810 206 E CB 0.276 29.991 29.700 0.025 0.000 0.739 206 E HN 0.504 nan 8.360 nan 0.000 0.456 207 E N 0.348 120.568 120.200 0.034 0.000 2.152 207 E HA -0.106 4.245 4.350 0.002 0.000 0.192 207 E C 1.808 178.430 176.600 0.037 0.000 0.983 207 E CA 1.029 57.449 56.400 0.035 0.000 0.818 207 E CB -0.205 29.518 29.700 0.040 0.000 0.758 207 E HN 0.280 nan 8.360 nan 0.000 0.467 208 A N 0.938 123.784 122.820 0.044 0.000 1.873 208 A HA -0.115 4.206 4.320 0.002 0.000 0.215 208 A C 2.479 180.081 177.584 0.030 0.000 1.186 208 A CA 1.255 53.319 52.037 0.045 0.000 0.616 208 A CB -0.796 18.236 19.000 0.054 0.000 0.823 208 A HN 0.153 nan 8.150 nan 0.000 0.442 209 V N 0.258 120.188 119.914 0.026 0.000 2.392 209 V HA -0.252 3.869 4.120 0.002 0.000 0.249 209 V C 2.622 178.727 176.094 0.018 0.000 1.059 209 V CA 2.471 64.784 62.300 0.021 0.000 1.051 209 V CB -0.708 31.130 31.823 0.024 0.000 0.658 209 V HN 0.730 nan 8.190 nan 0.000 0.455 210 E N 0.818 121.030 120.200 0.020 0.000 2.072 210 E HA -0.153 4.198 4.350 0.002 0.000 0.191 210 E C 2.130 178.738 176.600 0.013 0.000 0.985 210 E CA 1.622 58.031 56.400 0.015 0.000 0.801 210 E CB -0.500 29.210 29.700 0.017 0.000 0.750 210 E HN 0.500 nan 8.360 nan 0.000 0.452 211 A N 0.872 123.703 122.820 0.018 0.000 1.902 211 A HA -0.070 4.251 4.320 0.002 0.000 0.217 211 A C 2.464 180.054 177.584 0.010 0.000 1.181 211 A CA 2.191 54.238 52.037 0.017 0.000 0.623 211 A CB -1.092 17.924 19.000 0.027 0.000 0.818 211 A HN 0.392 nan 8.150 nan 0.000 0.443 212 A N -0.291 122.535 122.820 0.009 0.000 1.972 212 A HA -0.148 4.173 4.320 0.002 0.000 0.219 212 A C 2.052 179.633 177.584 -0.005 0.000 1.169 212 A CA 2.350 54.387 52.037 0.001 0.000 0.635 212 A CB -0.370 18.630 19.000 -0.001 0.000 0.810 212 A HN 0.467 nan 8.150 nan 0.000 0.446 213 K N 0.146 120.545 120.400 -0.003 0.000 2.057 213 K HA -0.057 4.264 4.320 0.002 0.000 0.206 213 K C 1.993 178.584 176.600 -0.015 0.000 1.050 213 K CA 1.600 57.880 56.287 -0.011 0.000 0.935 213 K CB -0.318 32.178 32.500 -0.006 0.000 0.715 213 K HN 0.404 nan 8.250 nan 0.000 0.439 214 R N -0.428 120.067 120.500 -0.007 0.000 2.148 214 R HA 0.062 4.403 4.340 0.002 0.000 0.227 214 R C 2.071 178.366 176.300 -0.009 0.000 1.103 214 R CA 1.074 57.170 56.100 -0.007 0.000 0.983 214 R CB -0.290 30.010 30.300 -0.000 0.000 0.874 214 R HN 0.275 nan 8.270 nan 0.000 0.451 215 A N -0.434 122.381 122.820 -0.008 0.000 2.119 215 A HA 0.128 4.449 4.320 0.002 0.000 0.217 215 A C 1.457 179.031 177.584 -0.018 0.000 1.153 215 A CA 1.219 53.251 52.037 -0.009 0.000 0.692 215 A CB -0.091 18.905 19.000 -0.007 0.000 0.799 215 A HN 0.456 nan 8.150 nan 0.000 0.458 216 G N -2.745 106.040 108.800 -0.024 0.000 2.183 216 G HA2 0.225 4.186 3.960 0.002 0.000 0.168 216 G HA3 0.225 4.186 3.960 0.002 0.000 0.168 216 G C 0.304 175.177 174.900 -0.045 0.000 1.008 216 G CA 0.007 45.086 45.100 -0.034 0.000 0.677 216 G HN 1.431 nan 8.290 nan 0.000 0.498 217 A N 0.554 123.351 122.820 -0.039 0.000 2.520 217 A HA 0.497 4.818 4.320 0.002 0.000 0.245 217 A C 1.257 178.791 177.584 -0.084 0.000 1.072 217 A CA 0.890 52.903 52.037 -0.040 0.000 0.761 217 A CB 0.280 19.270 19.000 -0.017 0.000 1.004 217 A HN 0.221 nan 8.150 nan 0.000 0.499 218 D N 0.222 120.550 120.400 -0.120 0.000 2.183 218 D HA -0.001 4.640 4.640 0.002 0.000 0.203 218 D C -0.526 175.444 176.300 -0.551 0.000 0.969 218 D CA 1.825 55.626 54.000 -0.332 0.000 0.842 218 D CB 0.035 40.624 40.800 -0.353 0.000 0.957 218 D HN 0.640 nan 8.370 nan 0.000 0.484 219 Y N -0.699 119.592 120.300 -0.015 0.000 2.504 219 Y HA 0.348 4.899 4.550 0.001 0.000 0.344 219 Y C -0.179 175.714 175.900 -0.013 0.000 1.023 219 Y CA -1.322 56.772 58.100 -0.010 0.000 1.020 219 Y CB 2.143 40.599 38.460 -0.007 0.000 1.282 219 Y HN -0.321 nan 8.280 nan 0.000 0.454 220 V N 1.065 121.068 119.914 0.148 0.000 2.876 220 V HA 0.806 4.927 4.120 0.002 0.000 0.312 220 V C -0.935 175.206 176.094 0.077 0.000 1.085 220 V CA -1.013 61.335 62.300 0.080 0.000 0.945 220 V CB 2.216 34.064 31.823 0.042 0.000 1.017 220 V HN 0.694 nan 8.190 nan 0.000 0.428 221 I N 2.840 123.443 120.570 0.055 0.000 2.582 221 I HA 0.472 4.643 4.170 0.002 0.000 0.292 221 I C -0.833 175.312 176.117 0.048 0.000 1.066 221 I CA -0.538 60.795 61.300 0.055 0.000 1.053 221 I CB 2.291 40.329 38.000 0.064 0.000 1.241 221 I HN 0.717 nan 8.210 nan 0.000 0.421 222 N N 4.330 123.058 118.700 0.045 0.000 2.527 222 N HA 0.327 5.068 4.740 0.002 0.000 0.236 222 N C 0.560 176.099 175.510 0.048 0.000 0.999 222 N CA -0.174 52.900 53.050 0.041 0.000 0.935 222 N CB 1.853 40.360 38.487 0.033 0.000 1.132 222 N HN 0.798 nan 8.380 nan 0.000 0.511 223 A N 2.494 125.353 122.820 0.064 0.000 2.225 223 A HA -0.059 4.262 4.320 0.002 0.000 0.215 223 A C 1.864 179.476 177.584 0.046 0.000 1.164 223 A CA 1.063 53.146 52.037 0.077 0.000 0.710 223 A CB -0.040 19.038 19.000 0.130 0.000 0.780 223 A HN 0.611 nan 8.150 nan 0.000 0.473 224 S N -0.756 114.965 115.700 0.035 0.000 2.439 224 S HA 0.011 4.482 4.470 0.002 0.000 0.224 224 S C 1.728 176.341 174.600 0.022 0.000 1.029 224 S CA 1.019 59.233 58.200 0.024 0.000 0.946 224 S CB -0.088 63.123 63.200 0.019 0.000 0.797 224 S HN 0.540 nan 8.310 nan 0.000 0.504 225 M N 1.063 120.678 119.600 0.024 0.000 2.501 225 M HA 0.239 4.720 4.480 0.002 0.000 0.261 225 M C 0.529 176.842 176.300 0.021 0.000 1.129 225 M CA 0.543 55.856 55.300 0.021 0.000 1.126 225 M CB -0.991 31.622 32.600 0.023 0.000 1.359 225 M HN 0.394 nan 8.290 nan 0.000 0.471 226 Q N -1.275 118.540 119.800 0.025 0.000 2.590 226 Q HA 0.375 4.716 4.340 0.002 0.000 0.295 226 Q C -1.246 174.767 176.000 0.022 0.000 0.973 226 Q CA -0.922 54.893 55.803 0.021 0.000 0.768 226 Q CB 1.321 30.072 28.738 0.022 0.000 1.479 226 Q HN -0.094 nan 8.270 nan 0.000 0.419 227 D N 2.120 122.528 120.400 0.014 0.000 2.342 227 D HA 0.081 4.722 4.640 0.002 0.000 0.260 227 D C -1.323 174.989 176.300 0.019 0.000 1.278 227 D CA -1.714 52.290 54.000 0.006 0.000 0.910 227 D CB 1.179 41.977 40.800 -0.003 0.000 1.079 227 D HN 0.351 nan 8.370 nan 0.000 0.496 228 P HA -0.117 nan 4.420 nan 0.000 0.220 228 P C 1.822 179.161 177.300 0.066 0.000 1.148 228 P CA 0.571 63.723 63.100 0.087 0.000 0.803 228 P CB 0.523 32.340 31.700 0.194 0.000 0.782 229 L N -0.466 120.763 121.223 0.010 0.000 2.072 229 L HA -0.070 4.271 4.340 0.002 0.000 0.205 229 L C 2.830 179.704 176.870 0.006 0.000 1.079 229 L CA 1.415 56.259 54.840 0.006 0.000 0.752 229 L CB -1.147 40.897 42.059 -0.026 0.000 0.906 229 L HN -0.063 nan 8.230 nan 0.000 0.436 230 A N -0.521 122.299 122.820 -0.001 0.000 1.902 230 A HA -0.200 4.121 4.320 0.002 0.000 0.217 230 A C 2.259 179.836 177.584 -0.010 0.000 1.181 230 A CA 1.451 53.485 52.037 -0.005 0.000 0.623 230 A CB -0.352 18.645 19.000 -0.005 0.000 0.818 230 A HN 0.296 nan 8.150 nan 0.000 0.443 231 E N -0.025 120.172 120.200 -0.005 0.000 2.072 231 E HA -0.110 4.241 4.350 0.002 0.000 0.191 231 E C 1.962 178.532 176.600 -0.050 0.000 0.985 231 E CA 0.979 57.366 56.400 -0.022 0.000 0.801 231 E CB -0.300 29.399 29.700 -0.002 0.000 0.750 231 E HN 0.709 nan 8.360 nan 0.000 0.452 232 I N 0.329 120.888 120.570 -0.019 0.000 2.315 232 I HA -0.242 3.929 4.170 0.002 0.000 0.248 232 I C 2.725 178.816 176.117 -0.043 0.000 1.117 232 I CA 0.824 62.106 61.300 -0.029 0.000 1.404 232 I CB -0.207 37.814 38.000 0.035 0.000 1.071 232 I HN 0.006 nan 8.210 nan 0.000 0.419 233 R N 0.972 121.457 120.500 -0.024 0.000 2.081 233 R HA -0.182 4.159 4.340 0.002 0.000 0.235 233 R C 2.518 178.792 176.300 -0.043 0.000 1.131 233 R CA 1.403 57.489 56.100 -0.024 0.000 0.960 233 R CB -0.152 30.141 30.300 -0.012 0.000 0.856 233 R HN 0.209 nan 8.270 nan 0.000 0.436 234 R N 0.341 120.808 120.500 -0.056 0.000 2.066 234 R HA -0.075 4.266 4.340 0.002 0.000 0.232 234 R C 2.207 178.440 176.300 -0.112 0.000 1.131 234 R CA 1.643 57.702 56.100 -0.068 0.000 0.955 234 R CB -0.239 30.025 30.300 -0.061 0.000 0.851 234 R HN 0.256 nan 8.270 nan 0.000 0.432 235 I N 0.454 120.913 120.570 -0.184 0.000 2.226 235 I HA -0.228 3.943 4.170 0.002 0.000 0.245 235 I C 2.020 178.018 176.117 -0.198 0.000 1.100 235 I CA 1.821 62.929 61.300 -0.319 0.000 1.374 235 I CB -0.299 37.376 38.000 -0.542 0.000 1.057 235 I HN 0.356 nan 8.210 nan 0.000 0.413 236 T N -2.596 111.883 114.554 -0.125 0.000 3.144 236 T HA 0.122 4.473 4.350 0.002 0.000 0.249 236 T C 0.525 175.198 174.700 -0.044 0.000 1.089 236 T CA -0.216 61.842 62.100 -0.069 0.000 0.989 236 T CB -0.327 68.513 68.868 -0.046 0.000 0.992 236 T HN 0.423 nan 8.240 nan 0.000 0.540 237 E N 0.800 120.971 120.200 -0.048 0.000 2.297 237 E HA -0.223 4.128 4.350 0.002 0.000 0.228 237 E C 0.282 176.870 176.600 -0.020 0.000 1.213 237 E CA 0.302 56.684 56.400 -0.030 0.000 0.712 237 E CB -2.218 27.469 29.700 -0.021 0.000 1.202 237 E HN 0.617 nan 8.360 nan 0.000 0.376 238 S N -2.447 113.241 115.700 -0.020 0.000 2.929 238 S HA -0.308 4.163 4.470 0.002 0.000 0.271 238 S C 1.227 175.824 174.600 -0.004 0.000 1.295 238 S CA 1.807 60.001 58.200 -0.010 0.000 1.277 238 S CB -0.745 62.451 63.200 -0.006 0.000 1.557 238 S HN 0.559 nan 8.310 nan 0.000 0.666 239 K N 1.670 122.065 120.400 -0.008 0.000 2.167 239 K HA 0.272 4.593 4.320 0.002 0.000 0.203 239 K C 1.166 177.766 176.600 -0.000 0.000 1.052 239 K CA 1.231 57.515 56.287 -0.004 0.000 0.956 239 K CB -0.202 32.293 32.500 -0.008 0.000 0.735 239 K HN 0.822 nan 8.250 nan 0.000 0.451 240 G N 0.450 109.249 108.800 -0.002 0.000 2.710 240 G HA2 -0.212 3.749 3.960 0.002 0.000 0.668 240 G HA3 -0.212 3.749 3.960 0.002 0.000 0.668 240 G C -0.535 174.364 174.900 -0.001 0.000 1.320 240 G CA -0.360 44.745 45.100 0.007 0.000 0.860 240 G HN 0.471 nan 8.290 nan 0.000 0.538 241 V N -2.295 117.621 119.914 0.004 0.000 2.617 241 V HA 0.678 4.799 4.120 0.002 0.000 0.298 241 V C 0.948 177.029 176.094 -0.022 0.000 1.048 241 V CA 0.349 62.642 62.300 -0.012 0.000 0.964 241 V CB 1.863 33.675 31.823 -0.017 0.000 1.004 241 V HN 0.718 nan 8.190 nan 0.000 0.466 242 D N 2.619 123.000 120.400 -0.032 0.000 2.317 242 D HA 0.284 4.925 4.640 0.002 0.000 0.211 242 D C 0.666 176.930 176.300 -0.060 0.000 0.966 242 D CA 1.601 55.577 54.000 -0.040 0.000 0.876 242 D CB 0.933 41.711 40.800 -0.036 0.000 0.927 242 D HN 0.933 nan 8.370 nan 0.000 0.519 243 A N 0.231 123.007 122.820 -0.074 0.000 2.589 243 A HA 0.518 4.839 4.320 0.002 0.000 0.296 243 A C -1.295 176.196 177.584 -0.156 0.000 1.062 243 A CA -0.562 51.408 52.037 -0.111 0.000 0.686 243 A CB 1.826 20.762 19.000 -0.106 0.000 1.282 243 A HN -0.085 nan 8.150 nan 0.000 0.404 244 V N 2.293 122.055 119.914 -0.254 0.000 2.709 244 V HA 0.510 4.631 4.120 0.002 0.000 0.308 244 V C -0.683 175.130 176.094 -0.468 0.000 1.062 244 V CA -0.251 61.810 62.300 -0.398 0.000 0.901 244 V CB 1.850 33.292 31.823 -0.634 0.000 1.003 244 V HN 0.736 nan 8.190 nan 0.000 0.425 245 I N 3.612 123.959 120.570 -0.373 0.000 2.405 245 I HA 0.331 4.502 4.170 0.002 0.000 0.280 245 I C -0.671 175.251 176.117 -0.326 0.000 1.027 245 I CA -0.236 60.881 61.300 -0.304 0.000 1.161 245 I CB 1.385 39.267 38.000 -0.197 0.000 1.300 245 I HN 0.556 nan 8.210 nan 0.000 0.463 246 D N 7.647 127.837 120.400 -0.351 0.000 2.347 246 D HA 0.233 4.874 4.640 0.002 0.000 0.235 246 D C 0.313 176.506 176.300 -0.178 0.000 1.149 246 D CA -0.201 53.648 54.000 -0.252 0.000 0.850 246 D CB 1.333 42.066 40.800 -0.113 0.000 1.061 246 D HN 0.448 nan 8.370 nan 0.000 0.487 247 L N 3.630 124.732 121.223 -0.201 0.000 2.783 247 L HA 0.213 4.554 4.340 0.002 0.000 0.236 247 L C 0.831 177.477 176.870 -0.373 0.000 1.225 247 L CA -0.123 54.600 54.840 -0.195 0.000 1.026 247 L CB -0.221 41.760 42.059 -0.130 0.000 1.314 247 L HN 0.189 nan 8.230 nan 0.000 0.489 248 N N 0.094 118.515 118.700 -0.465 0.000 3.013 248 N HA 0.066 4.807 4.740 0.002 0.000 0.250 248 N C 0.071 175.265 175.510 -0.527 0.000 0.997 248 N CA -0.001 52.459 53.050 -0.982 0.000 1.052 248 N CB 0.196 38.241 38.487 -0.736 0.000 1.663 248 N HN 0.036 nan 8.380 nan 0.000 0.641 249 N N -0.089 118.512 118.700 -0.166 0.000 2.738 249 N HA -0.154 4.587 4.740 0.002 0.000 0.249 249 N C -1.088 174.465 175.510 0.072 0.000 1.047 249 N CA 0.528 53.589 53.050 0.019 0.000 0.707 249 N CB -0.808 37.702 38.487 0.038 0.000 0.937 249 N HN 0.407 nan 8.380 nan 0.000 0.545 250 S N -0.789 114.969 115.700 0.096 0.000 2.730 250 S HA 0.323 4.794 4.470 0.002 0.000 0.284 250 S C 1.334 176.016 174.600 0.137 0.000 1.153 250 S CA -0.532 57.788 58.200 0.201 0.000 0.995 250 S CB 1.913 65.311 63.200 0.331 0.000 1.058 250 S HN 0.278 nan 8.310 nan 0.000 0.552 251 E N 1.306 121.580 120.200 0.123 0.000 2.204 251 E HA -0.201 4.150 4.350 0.002 0.000 0.195 251 E C 1.195 177.840 176.600 0.074 0.000 0.990 251 E CA 1.268 57.716 56.400 0.079 0.000 0.821 251 E CB -0.361 29.375 29.700 0.060 0.000 0.750 251 E HN 0.750 nan 8.360 nan 0.000 0.477 252 K N 0.359 120.817 120.400 0.097 0.000 2.097 252 K HA -0.064 4.257 4.320 0.002 0.000 0.205 252 K C 2.453 179.114 176.600 0.102 0.000 1.050 252 K CA 1.915 58.252 56.287 0.083 0.000 0.938 252 K CB -0.168 32.389 32.500 0.095 0.000 0.718 252 K HN 0.393 nan 8.250 nan 0.000 0.442 253 T N -0.495 114.156 114.554 0.162 0.000 2.939 253 T HA 0.043 4.394 4.350 0.002 0.000 0.254 253 T C 1.985 176.839 174.700 0.257 0.000 1.041 253 T CA 0.314 62.592 62.100 0.296 0.000 1.142 253 T CB -0.323 68.718 68.868 0.289 0.000 0.874 253 T HN 0.024 nan 8.240 nan 0.000 0.452 254 L N 2.305 123.618 121.223 0.150 0.000 2.275 254 L HA 0.036 4.377 4.340 0.002 0.000 0.215 254 L C 2.678 179.563 176.870 0.025 0.000 1.119 254 L CA 1.270 56.142 54.840 0.054 0.000 0.790 254 L CB -0.479 41.587 42.059 0.011 0.000 0.919 254 L HN 0.506 nan 8.230 nan 0.000 0.443 255 S N -2.449 113.273 115.700 0.036 0.000 2.605 255 S HA 0.129 4.600 4.470 0.002 0.000 0.217 255 S C 1.123 175.716 174.600 -0.012 0.000 0.958 255 S CA -0.189 58.029 58.200 0.029 0.000 0.919 255 S CB 0.507 63.715 63.200 0.014 0.000 0.780 255 S HN 0.119 nan 8.310 nan 0.000 0.507 256 V N -0.584 119.287 119.914 -0.073 0.000 3.278 256 V HA 0.199 4.320 4.120 0.002 0.000 0.215 256 V C 1.459 177.404 176.094 -0.248 0.000 1.287 256 V CA 0.236 62.391 62.300 -0.242 0.000 1.302 256 V CB -0.853 30.652 31.823 -0.529 0.000 1.228 256 V HN 0.382 nan 8.190 nan 0.000 0.523 257 Y N 0.969 121.347 120.300 0.131 0.000 2.333 257 Y HA -0.048 4.503 4.550 0.001 0.000 0.290 257 Y C -0.311 175.722 175.900 0.223 0.000 1.144 257 Y CA 1.134 59.351 58.100 0.194 0.000 1.228 257 Y CB -2.042 36.577 38.460 0.265 0.000 0.985 257 Y HN 0.375 nan 8.280 nan 0.000 0.542 258 P HA -0.164 nan 4.420 nan 0.000 0.219 258 P C 0.902 178.221 177.300 0.031 0.000 1.146 258 P CA 1.807 64.858 63.100 -0.082 0.000 0.808 258 P CB -0.038 31.383 31.700 -0.465 0.000 0.779 259 K N -0.817 119.665 120.400 0.135 0.000 2.439 259 K HA 0.059 4.380 4.320 0.002 0.000 0.197 259 K C 1.741 178.411 176.600 0.117 0.000 1.041 259 K CA 0.956 57.346 56.287 0.172 0.000 0.970 259 K CB -0.237 32.341 32.500 0.131 0.000 0.773 259 K HN 0.085 nan 8.250 nan 0.000 0.479 260 A N 0.873 123.767 122.820 0.123 0.000 2.275 260 A HA 0.138 4.459 4.320 0.002 0.000 0.212 260 A C 0.647 178.281 177.584 0.084 0.000 1.201 260 A CA -0.123 51.979 52.037 0.109 0.000 0.843 260 A CB -0.062 19.035 19.000 0.161 0.000 0.873 260 A HN 0.095 nan 8.150 nan 0.000 0.492 261 L N 0.705 121.976 121.223 0.080 0.000 2.416 261 L HA 0.390 4.731 4.340 0.002 0.000 0.272 261 L C 0.922 177.805 176.870 0.022 0.000 1.161 261 L CA -0.478 54.383 54.840 0.035 0.000 0.845 261 L CB 0.886 42.941 42.059 -0.006 0.000 1.119 261 L HN 0.302 nan 8.230 nan 0.000 0.464 262 A N 4.146 126.969 122.820 0.004 0.000 2.259 262 A HA 0.359 4.680 4.320 0.002 0.000 0.278 262 A C 0.001 177.583 177.584 -0.003 0.000 1.107 262 A CA -0.573 51.466 52.037 0.003 0.000 0.828 262 A CB 0.289 19.286 19.000 -0.005 0.000 1.111 262 A HN 0.705 nan 8.150 nan 0.000 0.498 263 K N 0.324 120.724 120.400 0.001 0.000 2.436 263 K HA 0.130 4.451 4.320 0.002 0.000 0.275 263 K C -0.001 176.590 176.600 -0.015 0.000 0.999 263 K CA 0.599 56.885 56.287 -0.002 0.000 0.980 263 K CB 0.146 32.648 32.500 0.003 0.000 0.919 263 K HN 0.701 nan 8.250 nan 0.000 0.484 264 Q N -1.207 118.580 119.800 -0.022 0.000 2.374 264 Q HA -0.163 4.178 4.340 0.002 0.000 0.218 264 Q C 0.354 176.323 176.000 -0.051 0.000 0.691 264 Q CA 0.679 56.462 55.803 -0.033 0.000 1.340 264 Q CB -1.712 27.012 28.738 -0.024 0.000 1.498 264 Q HN 0.921 nan 8.270 nan 0.000 0.739 265 G N 1.235 110.000 108.800 -0.060 0.000 2.432 265 G HA2 0.237 4.198 3.960 0.002 0.000 0.239 265 G HA3 0.237 4.198 3.960 0.002 0.000 0.239 265 G C -0.293 174.538 174.900 -0.116 0.000 1.291 265 G CA -0.110 44.945 45.100 -0.076 0.000 0.863 265 G HN 0.043 nan 8.290 nan 0.000 0.560 266 K N 1.229 121.565 120.400 -0.106 0.000 2.307 266 K HA 0.183 4.504 4.320 0.002 0.000 0.263 266 K C -1.479 175.051 176.600 -0.116 0.000 0.973 266 K CA -0.641 55.576 56.287 -0.116 0.000 0.846 266 K CB 2.103 34.551 32.500 -0.086 0.000 1.100 266 K HN 0.539 nan 8.250 nan 0.000 0.438 267 Y N 3.387 123.532 120.300 -0.258 0.000 2.595 267 Y HA 0.147 4.698 4.550 0.002 0.000 0.336 267 Y C -0.472 175.387 175.900 -0.068 0.000 0.996 267 Y CA -0.737 57.255 58.100 -0.181 0.000 1.260 267 Y CB 0.581 38.867 38.460 -0.290 0.000 1.108 267 Y HN 0.250 nan 8.280 nan 0.000 0.509 268 V N 7.503 127.325 119.914 -0.152 0.000 2.427 268 V HA 0.110 4.231 4.120 0.002 0.000 0.268 268 V C 0.164 176.228 176.094 -0.049 0.000 1.046 268 V CA -0.034 62.224 62.300 -0.070 0.000 0.970 268 V CB 0.422 32.177 31.823 -0.112 0.000 1.001 268 V HN 0.715 nan 8.190 nan 0.000 0.476 269 M N 5.249 124.890 119.600 0.069 0.000 2.080 269 M HA 0.302 4.783 4.480 0.002 0.000 0.350 269 M C 0.373 176.681 176.300 0.013 0.000 1.143 269 M CA -0.131 55.223 55.300 0.091 0.000 1.064 269 M CB 1.322 34.029 32.600 0.178 0.000 1.429 269 M HN 0.467 nan 8.290 nan 0.000 0.418 270 V N 1.462 121.357 119.914 -0.030 0.000 2.908 270 V HA 0.189 4.310 4.120 0.002 0.000 0.240 270 V C 1.357 177.427 176.094 -0.039 0.000 1.117 270 V CA 0.533 62.802 62.300 -0.051 0.000 1.133 270 V CB 0.062 31.842 31.823 -0.072 0.000 0.857 270 V HN 0.951 nan 8.190 nan 0.000 0.478 271 G N 0.138 108.899 108.800 -0.065 0.000 2.559 271 G HA2 0.282 4.243 3.960 0.002 0.000 0.235 271 G HA3 0.282 4.243 3.960 0.002 0.000 0.235 271 G C -0.038 174.873 174.900 0.018 0.000 1.266 271 G CA -0.029 45.019 45.100 -0.086 0.000 0.847 271 G HN 0.361 nan 8.290 nan 0.000 0.583 272 L N 1.793 123.116 121.223 0.166 0.000 3.218 272 L HA 0.236 4.577 4.340 0.002 0.000 0.279 272 L C 1.016 178.012 176.870 0.209 0.000 1.287 272 L CA -0.450 54.502 54.840 0.187 0.000 1.024 272 L CB 0.112 42.319 42.059 0.245 0.000 1.409 272 L HN 0.426 nan 8.230 nan 0.000 0.580 273 F N 1.359 121.339 119.950 0.050 0.000 2.307 273 F HA -0.021 4.507 4.527 0.001 0.000 0.301 273 F C 1.983 177.803 175.800 0.033 0.000 1.076 273 F CA 1.083 59.137 58.000 0.090 0.000 1.383 273 F CB -0.568 38.517 39.000 0.141 0.000 1.055 273 F HN 0.353 nan 8.300 nan 0.000 0.526 274 G N -0.984 107.937 108.800 0.202 0.000 2.135 274 G HA2 0.041 4.002 3.960 0.002 0.000 0.183 274 G HA3 0.041 4.002 3.960 0.002 0.000 0.183 274 G C 0.345 175.307 174.900 0.104 0.000 1.004 274 G CA -0.077 45.093 45.100 0.117 0.000 0.677 274 G HN 0.636 nan 8.290 nan 0.000 0.512 275 A N -0.505 122.382 122.820 0.112 0.000 2.257 275 A HA 0.732 5.053 4.320 0.002 0.000 0.290 275 A C -0.091 177.524 177.584 0.052 0.000 1.201 275 A CA -0.252 51.834 52.037 0.081 0.000 0.863 275 A CB 0.662 19.715 19.000 0.089 0.000 1.256 275 A HN 0.191 nan 8.150 nan 0.000 0.506 276 D N 0.266 120.689 120.400 0.039 0.000 2.217 276 D HA 0.405 5.047 4.640 0.002 0.000 0.243 276 D C -0.753 175.552 176.300 0.008 0.000 1.054 276 D CA -0.223 53.791 54.000 0.024 0.000 0.838 276 D CB 1.845 42.667 40.800 0.036 0.000 1.162 276 D HN 0.326 nan 8.370 nan 0.000 0.472 277 L N 3.276 124.470 121.223 -0.047 0.000 2.367 277 L HA 0.188 4.529 4.340 0.002 0.000 0.275 277 L C -0.602 176.225 176.870 -0.072 0.000 1.129 277 L CA 0.358 55.113 54.840 -0.142 0.000 0.839 277 L CB 0.336 42.212 42.059 -0.306 0.000 1.133 277 L HN 0.371 nan 8.230 nan 0.000 0.453 278 H N 5.428 124.419 119.070 -0.132 0.000 3.108 278 H HA 0.319 4.876 4.556 0.002 0.000 0.329 278 H C -2.178 173.187 175.328 0.061 0.000 0.978 278 H CA -0.423 55.597 56.048 -0.047 0.000 1.413 278 H CB 0.869 30.620 29.762 -0.019 0.000 1.670 278 H HN 0.776 nan 8.280 nan 0.000 0.512 279 Y N 3.386 123.467 120.300 -0.365 0.000 2.482 279 Y HA 0.124 4.675 4.550 0.002 0.000 0.334 279 Y C -0.679 175.152 175.900 -0.116 0.000 1.091 279 Y CA -0.947 57.063 58.100 -0.149 0.000 1.027 279 Y CB 1.228 39.617 38.460 -0.117 0.000 1.306 279 Y HN 0.728 nan 8.280 nan 0.000 0.446 280 H N 3.952 122.764 119.070 -0.429 0.000 3.091 280 H HA 0.236 4.793 4.556 0.002 0.000 0.289 280 H C 0.786 176.042 175.328 -0.120 0.000 0.995 280 H CA 0.743 56.633 56.048 -0.264 0.000 1.461 280 H CB 1.331 30.928 29.762 -0.274 0.000 1.510 280 H HN 0.841 nan 8.280 nan 0.000 0.546 281 A N 7.078 129.698 122.820 -0.333 0.000 1.892 281 A HA -0.125 4.196 4.320 0.002 0.000 0.218 281 A C -0.324 177.136 177.584 -0.206 0.000 1.188 281 A CA 1.398 53.312 52.037 -0.205 0.000 0.631 281 A CB -1.265 17.622 19.000 -0.189 0.000 0.822 281 A HN 0.667 nan 8.150 nan 0.000 0.447 282 P HA -0.127 nan 4.420 nan 0.000 0.218 282 P C 1.497 178.770 177.300 -0.046 0.000 1.148 282 P CA 0.690 63.676 63.100 -0.190 0.000 0.822 282 P CB -0.017 31.557 31.700 -0.211 0.000 0.784 283 L N -0.951 120.266 121.223 -0.010 0.000 2.093 283 L HA -0.074 4.267 4.340 0.002 0.000 0.208 283 L C 2.044 179.003 176.870 0.148 0.000 1.085 283 L CA 1.563 56.454 54.840 0.084 0.000 0.755 283 L CB -1.110 40.977 42.059 0.047 0.000 0.904 283 L HN -0.082 nan 8.230 nan 0.000 0.435 284 I N -1.353 119.322 120.570 0.176 0.000 2.202 284 I HA -0.286 3.885 4.170 0.002 0.000 0.242 284 I C 2.166 178.338 176.117 0.091 0.000 1.091 284 I CA 1.569 62.988 61.300 0.197 0.000 1.368 284 I CB -0.656 37.488 38.000 0.240 0.000 1.058 284 I HN 0.216 nan 8.210 nan 0.000 0.410 285 T N 1.588 116.173 114.554 0.051 0.000 2.674 285 T HA -0.120 4.231 4.350 0.002 0.000 0.265 285 T C 1.923 176.638 174.700 0.024 0.000 1.039 285 T CA 1.320 63.435 62.100 0.025 0.000 1.150 285 T CB -0.407 68.462 68.868 0.001 0.000 0.864 285 T HN 0.236 nan 8.240 nan 0.000 0.427 286 L N 1.606 122.845 121.223 0.027 0.000 2.191 286 L HA -0.033 4.308 4.340 0.002 0.000 0.212 286 L C 2.383 179.271 176.870 0.030 0.000 1.103 286 L CA 1.202 56.058 54.840 0.026 0.000 0.769 286 L CB -0.647 41.428 42.059 0.028 0.000 0.908 286 L HN 0.356 nan 8.230 nan 0.000 0.438 287 S N -2.285 113.441 115.700 0.042 0.000 2.539 287 S HA 0.090 4.561 4.470 0.002 0.000 0.221 287 S C 0.602 175.212 174.600 0.016 0.000 0.987 287 S CA -0.460 57.761 58.200 0.034 0.000 0.929 287 S CB 0.132 63.365 63.200 0.055 0.000 0.832 287 S HN 0.376 nan 8.310 nan 0.000 0.492 288 E N 1.328 121.537 120.200 0.016 0.000 2.403 288 E HA -0.203 4.148 4.350 0.002 0.000 0.241 288 E C 0.225 176.811 176.600 -0.024 0.000 1.201 288 E CA 0.744 57.145 56.400 0.001 0.000 0.721 288 E CB -1.792 27.907 29.700 -0.003 0.000 1.245 288 E HN 0.896 nan 8.360 nan 0.000 0.392 289 I N -2.249 118.297 120.570 -0.039 0.000 2.945 289 I HA 0.250 4.421 4.170 0.002 0.000 0.292 289 I C 0.445 176.462 176.117 -0.167 0.000 1.093 289 I CA -0.531 60.689 61.300 -0.133 0.000 1.336 289 I CB 0.638 38.508 38.000 -0.217 0.000 1.435 289 I HN -0.075 nan 8.210 nan 0.000 0.593 290 Q N 2.392 122.030 119.800 -0.270 0.000 2.389 290 Q HA 0.537 4.878 4.340 0.002 0.000 0.277 290 Q C -1.856 173.929 176.000 -0.358 0.000 1.082 290 Q CA -0.566 55.122 55.803 -0.193 0.000 0.810 290 Q CB 2.773 31.466 28.738 -0.074 0.000 1.374 290 Q HN 0.557 nan 8.270 nan 0.000 0.422 291 F N 1.417 121.379 119.950 0.019 0.000 2.382 291 F HA 0.406 4.934 4.527 0.002 0.000 0.361 291 F C -0.182 175.642 175.800 0.039 0.000 1.109 291 F CA -0.938 57.085 58.000 0.038 0.000 1.031 291 F CB 1.795 40.780 39.000 -0.024 0.000 1.234 291 F HN 0.316 nan 8.300 nan 0.000 0.445 292 V N 1.336 121.353 119.914 0.171 0.000 2.487 292 V HA 0.953 5.074 4.120 0.002 0.000 0.298 292 V C 0.025 176.173 176.094 0.089 0.000 1.028 292 V CA -0.601 61.762 62.300 0.104 0.000 0.860 292 V CB 1.153 33.005 31.823 0.049 0.000 0.991 292 V HN 0.744 nan 8.190 nan 0.000 0.427 293 G N 2.869 111.711 108.800 0.070 0.000 2.444 293 G HA2 0.511 4.472 3.960 0.002 0.000 0.268 293 G HA3 0.511 4.472 3.960 0.002 0.000 0.268 293 G C -0.370 174.541 174.900 0.018 0.000 1.203 293 G CA -0.205 44.920 45.100 0.042 0.000 0.835 293 G HN 1.203 nan 8.290 nan 0.000 0.543 294 S N 0.224 115.918 115.700 -0.010 0.000 2.557 294 S HA 0.547 5.018 4.470 0.002 0.000 0.291 294 S C -1.295 173.258 174.600 -0.079 0.000 1.116 294 S CA -0.593 57.589 58.200 -0.031 0.000 0.992 294 S CB 1.264 64.437 63.200 -0.045 0.000 1.028 294 S HN 0.601 nan 8.310 nan 0.000 0.484 295 L N 7.503 128.673 121.223 -0.089 0.000 2.349 295 L HA 0.628 4.969 4.340 0.002 0.000 0.278 295 L C 0.723 177.362 176.870 -0.384 0.000 0.996 295 L CA 0.056 54.775 54.840 -0.201 0.000 0.825 295 L CB 1.166 43.168 42.059 -0.095 0.000 1.243 295 L HN 0.833 nan 8.230 nan 0.000 0.412 296 V N 2.781 122.334 119.914 -0.601 0.000 0.695 296 V HA -0.136 3.985 4.120 0.002 0.000 0.092 296 V C 0.469 176.205 176.094 -0.597 0.000 0.781 296 V CA 0.905 62.725 62.300 -0.801 0.000 3.097 296 V CB -2.090 28.648 31.823 -1.807 0.000 0.193 296 V HN 1.732 nan 8.190 nan 0.000 0.089 297 G N -0.096 108.271 108.800 -0.721 0.000 2.576 297 G HA2 0.692 4.653 3.960 0.002 0.000 0.290 297 G HA3 0.692 4.653 3.960 0.002 0.000 0.290 297 G C -1.177 173.413 174.900 -0.517 0.000 1.442 297 G CA -0.307 44.438 45.100 -0.592 0.000 0.792 297 G HN 1.796 nan 8.290 nan 0.000 0.491 298 N N -0.834 117.708 118.700 -0.263 0.000 2.538 298 N HA 0.271 5.012 4.740 0.002 0.000 0.292 298 N C 1.035 176.617 175.510 0.119 0.000 1.262 298 N CA -0.666 52.424 53.050 0.067 0.000 0.976 298 N CB 0.662 39.264 38.487 0.193 0.000 1.161 298 N HN 0.341 nan 8.380 nan 0.000 0.598 299 Q N -0.540 119.347 119.800 0.145 0.000 2.181 299 Q HA -0.141 4.200 4.340 0.002 0.000 0.205 299 Q C 1.603 177.678 176.000 0.125 0.000 0.980 299 Q CA 1.414 57.294 55.803 0.127 0.000 0.862 299 Q CB -0.467 28.277 28.738 0.010 0.000 0.905 299 Q HN 0.767 nan 8.270 nan 0.000 0.429 300 S N 0.778 116.526 115.700 0.080 0.000 2.368 300 S HA -0.138 4.333 4.470 0.002 0.000 0.224 300 S C 1.377 175.980 174.600 0.005 0.000 1.029 300 S CA 1.234 59.464 58.200 0.051 0.000 0.988 300 S CB 0.013 63.248 63.200 0.059 0.000 0.838 300 S HN 0.275 nan 8.310 nan 0.000 0.462 301 D N 0.428 120.836 120.400 0.013 0.000 2.117 301 D HA -0.086 4.555 4.640 0.002 0.000 0.197 301 D C 1.620 177.780 176.300 -0.233 0.000 0.987 301 D CA 0.961 54.901 54.000 -0.099 0.000 0.829 301 D CB -0.555 40.255 40.800 0.016 0.000 0.961 301 D HN 0.460 nan 8.370 nan 0.000 0.460 302 F N 1.522 121.363 119.950 -0.182 0.000 2.065 302 F HA -0.211 4.317 4.527 0.002 0.000 0.298 302 F C 2.228 177.883 175.800 -0.242 0.000 1.112 302 F CA 0.895 58.798 58.000 -0.161 0.000 1.212 302 F CB -0.618 38.367 39.000 -0.025 0.000 0.975 302 F HN -0.133 nan 8.300 nan 0.000 0.476 303 L N 0.547 121.690 121.223 -0.133 0.000 2.043 303 L HA -0.127 4.214 4.340 0.002 0.000 0.212 303 L C 2.680 179.344 176.870 -0.343 0.000 1.075 303 L CA 2.212 56.931 54.840 -0.201 0.000 0.752 303 L CB -1.562 40.488 42.059 -0.016 0.000 0.891 303 L HN 0.290 nan 8.230 nan 0.000 0.432 304 G N -0.943 107.600 108.800 -0.429 0.000 2.421 304 G HA2 -0.304 3.657 3.960 0.002 0.000 0.216 304 G HA3 -0.304 3.657 3.960 0.002 0.000 0.216 304 G C 1.604 176.080 174.900 -0.707 0.000 1.171 304 G CA 0.961 45.702 45.100 -0.599 0.000 0.775 304 G HN 0.390 nan 8.290 nan 0.000 0.543 305 I N 0.399 120.443 120.570 -0.877 0.000 2.353 305 I HA -0.012 4.159 4.170 0.002 0.000 0.248 305 I C 2.495 178.362 176.117 -0.417 0.000 1.119 305 I CA 0.927 61.940 61.300 -0.479 0.000 1.417 305 I CB -0.098 37.715 38.000 -0.311 0.000 1.078 305 I HN 0.027 nan 8.210 nan 0.000 0.421 306 M N -0.028 119.179 119.600 -0.655 0.000 2.117 306 M HA -0.125 4.356 4.480 0.002 0.000 0.262 306 M C 2.284 178.242 176.300 -0.571 0.000 1.065 306 M CA 1.499 56.296 55.300 -0.839 0.000 1.114 306 M CB -1.390 30.184 32.600 -1.711 0.000 1.361 306 M HN 0.201 nan 8.290 nan 0.000 0.408 307 R N -0.078 120.176 120.500 -0.410 0.000 2.115 307 R HA -0.044 4.297 4.340 0.002 0.000 0.226 307 R C 2.192 178.433 176.300 -0.098 0.000 1.100 307 R CA 0.846 56.853 56.100 -0.156 0.000 0.980 307 R CB -1.001 29.257 30.300 -0.070 0.000 0.875 307 R HN 0.283 nan 8.270 nan 0.000 0.445 308 L N 0.745 121.904 121.223 -0.106 0.000 2.056 308 L HA -0.056 4.285 4.340 0.002 0.000 0.207 308 L C 2.207 179.051 176.870 -0.044 0.000 1.078 308 L CA 1.878 56.698 54.840 -0.033 0.000 0.749 308 L CB -0.556 41.521 42.059 0.030 0.000 0.901 308 L HN 0.102 nan 8.230 nan 0.000 0.433 309 A N -1.352 121.416 122.820 -0.086 0.000 1.929 309 A HA -0.108 4.213 4.320 0.002 0.000 0.216 309 A C 2.132 179.684 177.584 -0.052 0.000 1.176 309 A CA 1.153 53.149 52.037 -0.068 0.000 0.628 309 A CB -0.462 18.481 19.000 -0.095 0.000 0.816 309 A HN 0.471 nan 8.150 nan 0.000 0.444 310 E N 0.031 120.192 120.200 -0.065 0.000 2.153 310 E HA -0.128 4.223 4.350 0.002 0.000 0.194 310 E C 1.998 178.598 176.600 -0.001 0.000 0.988 310 E CA 1.103 57.495 56.400 -0.013 0.000 0.811 310 E CB -0.282 29.435 29.700 0.029 0.000 0.746 310 E HN 0.575 nan 8.360 nan 0.000 0.466 311 A N 0.050 122.865 122.820 -0.009 0.000 2.238 311 A HA 0.224 4.545 4.320 0.002 0.000 0.208 311 A C 1.678 179.260 177.584 -0.003 0.000 1.177 311 A CA 0.984 53.020 52.037 -0.001 0.000 0.804 311 A CB -0.243 18.757 19.000 -0.001 0.000 0.823 311 A HN 0.278 nan 8.150 nan 0.000 0.482 312 G N -0.377 108.419 108.800 -0.007 0.000 2.153 312 G HA2 -0.312 3.649 3.960 0.002 0.000 0.252 312 G HA3 -0.312 3.649 3.960 0.002 0.000 0.252 312 G C 0.823 175.720 174.900 -0.005 0.000 0.994 312 G CA 0.863 45.960 45.100 -0.005 0.000 0.698 312 G HN 0.570 nan 8.290 nan 0.000 0.521 313 K N -0.780 119.616 120.400 -0.005 0.000 2.305 313 K HA 0.362 4.683 4.320 0.002 0.000 0.199 313 K C 1.107 177.706 176.600 -0.002 0.000 1.047 313 K CA 1.275 57.561 56.287 -0.002 0.000 0.976 313 K CB 0.465 32.966 32.500 0.002 0.000 0.765 313 K HN 0.912 nan 8.250 nan 0.000 0.474 314 V N -1.916 117.997 119.914 -0.003 0.000 3.114 314 V HA 0.562 4.683 4.120 0.002 0.000 0.308 314 V C -1.412 174.679 176.094 -0.005 0.000 1.168 314 V CA -1.169 61.130 62.300 -0.001 0.000 1.015 314 V CB 2.173 34.001 31.823 0.009 0.000 1.050 314 V HN -0.021 nan 8.190 nan 0.000 0.433 315 K N 2.684 123.084 120.400 -0.001 0.000 2.589 315 K HA 0.558 4.879 4.320 0.002 0.000 0.253 315 K C -3.135 173.469 176.600 0.006 0.000 0.974 315 K CA -1.518 54.769 56.287 -0.000 0.000 0.835 315 K CB 2.678 35.178 32.500 -0.001 0.000 1.272 315 K HN 0.632 nan 8.250 nan 0.000 0.444 316 P HA -0.029 nan 4.420 nan 0.000 0.264 316 P C -0.653 176.657 177.300 0.016 0.000 1.183 316 P CA 0.506 63.617 63.100 0.017 0.000 0.763 316 P CB 0.413 32.126 31.700 0.022 0.000 0.807 317 M N 3.861 123.472 119.600 0.019 0.000 2.725 317 M HA 0.158 4.639 4.480 0.002 0.000 0.322 317 M C -0.364 175.949 176.300 0.021 0.000 1.393 317 M CA -0.383 54.928 55.300 0.018 0.000 1.452 317 M CB -0.330 32.281 32.600 0.019 0.000 1.242 317 M HN 0.185 nan 8.290 nan 0.000 0.487 318 I N 2.636 123.217 120.570 0.017 0.000 2.363 318 I HA 0.022 4.193 4.170 0.002 0.000 0.292 318 I C 1.557 177.682 176.117 0.014 0.000 1.075 318 I CA 0.384 61.694 61.300 0.017 0.000 1.333 318 I CB 0.816 38.823 38.000 0.012 0.000 1.415 318 I HN 0.584 nan 8.210 nan 0.000 0.502 319 T N 2.002 116.566 114.554 0.016 0.000 3.040 319 T HA 0.248 4.599 4.350 0.002 0.000 0.250 319 T C 0.514 175.219 174.700 0.008 0.000 1.058 319 T CA -0.211 61.898 62.100 0.014 0.000 0.988 319 T CB 0.074 68.954 68.868 0.021 0.000 0.993 319 T HN 0.481 nan 8.240 nan 0.000 0.519 320 K N 1.281 121.684 120.400 0.005 0.000 2.569 320 K HA 0.433 4.754 4.320 0.002 0.000 0.259 320 K C -1.638 174.956 176.600 -0.010 0.000 0.932 320 K CA -0.452 55.833 56.287 -0.004 0.000 0.833 320 K CB 1.981 34.478 32.500 -0.006 0.000 1.340 320 K HN 0.207 nan 8.250 nan 0.000 0.429 321 T N 1.698 116.243 114.554 -0.015 0.000 2.876 321 T HA 0.778 5.129 4.350 0.002 0.000 0.289 321 T C -0.149 174.532 174.700 -0.032 0.000 1.014 321 T CA -0.920 61.166 62.100 -0.023 0.000 0.986 321 T CB 1.240 70.098 68.868 -0.017 0.000 1.021 321 T HN 0.686 nan 8.240 nan 0.000 0.458 322 M N -0.414 119.159 119.600 -0.045 0.000 2.813 322 M HA 0.724 5.205 4.480 0.002 0.000 0.270 322 M C -1.425 174.835 176.300 -0.066 0.000 1.267 322 M CA -1.256 54.012 55.300 -0.053 0.000 0.822 322 M CB 1.629 34.193 32.600 -0.060 0.000 1.671 322 M HN 0.430 nan 8.290 nan 0.000 0.468 323 K N 0.741 121.102 120.400 -0.065 0.000 2.258 323 K HA 0.278 4.599 4.320 0.002 0.000 0.264 323 K C 0.653 177.192 176.600 -0.100 0.000 1.007 323 K CA -0.297 55.949 56.287 -0.070 0.000 0.941 323 K CB 0.820 33.287 32.500 -0.055 0.000 0.966 323 K HN 0.679 nan 8.250 nan 0.000 0.480 324 L N 2.311 123.473 121.223 -0.101 0.000 2.079 324 L HA -0.168 4.173 4.340 0.002 0.000 0.210 324 L C 0.962 177.753 176.870 -0.132 0.000 1.081 324 L CA 1.887 56.645 54.840 -0.136 0.000 0.752 324 L CB -0.358 41.647 42.059 -0.090 0.000 0.896 324 L HN 0.715 nan 8.230 nan 0.000 0.433 325 E N 0.097 120.245 120.200 -0.088 0.000 2.401 325 E HA -0.149 4.202 4.350 0.002 0.000 0.199 325 E C 1.444 177.994 176.600 -0.082 0.000 1.023 325 E CA 0.953 57.310 56.400 -0.071 0.000 0.859 325 E CB -0.164 29.507 29.700 -0.048 0.000 0.780 325 E HN 0.645 nan 8.360 nan 0.000 0.523 326 E N -0.363 119.775 120.200 -0.103 0.000 2.451 326 E HA 0.237 4.588 4.350 0.002 0.000 0.194 326 E C 1.446 177.962 176.600 -0.140 0.000 1.027 326 E CA 0.179 56.518 56.400 -0.102 0.000 0.914 326 E CB 0.425 30.074 29.700 -0.086 0.000 1.054 326 E HN 0.231 nan 8.360 nan 0.000 0.461 327 A N 1.868 124.571 122.820 -0.195 0.000 1.903 327 A HA -0.282 4.039 4.320 0.002 0.000 0.219 327 A C 1.942 179.425 177.584 -0.168 0.000 1.191 327 A CA 1.575 53.445 52.037 -0.280 0.000 0.638 327 A CB -0.354 18.414 19.000 -0.386 0.000 0.823 327 A HN 0.214 nan 8.150 nan 0.000 0.451 328 N N -0.588 118.047 118.700 -0.109 0.000 2.120 328 N HA -0.172 4.569 4.740 0.002 0.000 0.188 328 N C 1.804 177.264 175.510 -0.084 0.000 1.024 328 N CA 1.502 54.506 53.050 -0.077 0.000 0.852 328 N CB -0.352 38.102 38.487 -0.056 0.000 1.003 328 N HN 0.778 nan 8.380 nan 0.000 0.424 329 E N 0.744 120.894 120.200 -0.083 0.000 2.106 329 E HA -0.088 4.263 4.350 0.002 0.000 0.192 329 E C 1.729 178.278 176.600 -0.085 0.000 0.984 329 E CA 0.863 57.218 56.400 -0.076 0.000 0.806 329 E CB 0.047 29.708 29.700 -0.065 0.000 0.750 329 E HN 0.295 nan 8.360 nan 0.000 0.458 330 A N 0.932 123.693 122.820 -0.099 0.000 1.969 330 A HA -0.095 4.226 4.320 0.002 0.000 0.218 330 A C 2.096 179.618 177.584 -0.104 0.000 1.169 330 A CA 0.868 52.848 52.037 -0.096 0.000 0.635 330 A CB -0.395 18.538 19.000 -0.112 0.000 0.810 330 A HN 0.298 nan 8.150 nan 0.000 0.445 331 I N -0.258 120.244 120.570 -0.113 0.000 2.353 331 I HA -0.170 4.001 4.170 0.002 0.000 0.248 331 I C 1.570 177.573 176.117 -0.189 0.000 1.119 331 I CA 1.101 62.316 61.300 -0.141 0.000 1.417 331 I CB -0.431 37.509 38.000 -0.101 0.000 1.078 331 I HN 0.205 nan 8.210 nan 0.000 0.421 332 D N 1.097 121.410 120.400 -0.145 0.000 2.144 332 D HA -0.158 4.483 4.640 0.002 0.000 0.199 332 D C 1.826 178.031 176.300 -0.159 0.000 0.984 332 D CA 1.033 54.946 54.000 -0.146 0.000 0.834 332 D CB -0.435 40.306 40.800 -0.098 0.000 0.955 332 D HN 0.297 nan 8.370 nan 0.000 0.465 333 N N 0.242 118.865 118.700 -0.130 0.000 2.244 333 N HA -0.065 4.676 4.740 0.002 0.000 0.183 333 N C 1.982 177.404 175.510 -0.146 0.000 1.016 333 N CA 0.389 53.379 53.050 -0.101 0.000 0.866 333 N CB -0.116 38.335 38.487 -0.059 0.000 0.980 333 N HN 0.295 nan 8.380 nan 0.000 0.430 334 L N 0.629 121.710 121.223 -0.237 0.000 2.162 334 L HA 0.007 4.348 4.340 0.002 0.000 0.205 334 L C 2.367 178.823 176.870 -0.690 0.000 1.086 334 L CA 0.668 55.295 54.840 -0.355 0.000 0.778 334 L CB -0.289 41.520 42.059 -0.417 0.000 0.928 334 L HN 0.127 nan 8.230 nan 0.000 0.446 335 E N 0.550 120.371 120.200 -0.631 0.000 2.110 335 E HA -0.199 4.152 4.350 0.002 0.000 0.193 335 E C 1.358 177.600 176.600 -0.597 0.000 0.988 335 E CA 1.093 57.115 56.400 -0.630 0.000 0.804 335 E CB 0.217 29.688 29.700 -0.382 0.000 0.745 335 E HN 0.417 nan 8.360 nan 0.000 0.458 336 N N -0.148 118.330 118.700 -0.370 0.000 2.336 336 N HA 0.006 4.747 4.740 0.002 0.000 0.189 336 N C -0.521 175.001 175.510 0.020 0.000 1.113 336 N CA 0.223 53.187 53.050 -0.143 0.000 0.858 336 N CB 0.220 38.674 38.487 -0.055 0.000 0.970 336 N HN 0.140 nan 8.380 nan 0.000 0.471 337 F N 0.260 120.235 119.950 0.042 0.000 3.067 337 F HA -0.264 4.263 4.527 0.001 0.000 0.279 337 F C 0.502 176.335 175.800 0.055 0.000 0.945 337 F CA 0.482 58.531 58.000 0.081 0.000 0.948 337 F CB -1.856 37.204 39.000 0.100 0.000 0.898 337 F HN -0.033 nan 8.300 nan 0.000 0.746 338 K N 0.161 120.632 120.400 0.119 0.000 2.832 338 K HA 0.682 5.003 4.320 0.002 0.000 0.211 338 K C 0.336 176.975 176.600 0.066 0.000 1.112 338 K CA 0.479 56.818 56.287 0.087 0.000 1.108 338 K CB 0.721 33.247 32.500 0.043 0.000 0.899 338 K HN 0.315 nan 8.250 nan 0.000 0.464 339 A N 1.270 124.146 122.820 0.094 0.000 2.539 339 A HA 0.785 5.106 4.320 0.002 0.000 0.296 339 A C -0.970 176.676 177.584 0.104 0.000 1.073 339 A CA -0.907 51.175 52.037 0.075 0.000 0.700 339 A CB 1.191 20.221 19.000 0.050 0.000 1.296 339 A HN 0.338 nan 8.150 nan 0.000 0.405 340 I N -1.578 119.039 120.570 0.079 0.000 3.074 340 I HA 0.887 5.058 4.170 0.002 0.000 0.310 340 I C 0.685 176.840 176.117 0.064 0.000 1.153 340 I CA -0.328 61.020 61.300 0.079 0.000 0.993 340 I CB 1.758 39.795 38.000 0.062 0.000 1.237 340 I HN 1.814 nan 8.210 nan 0.000 0.443 341 G N 2.753 111.591 108.800 0.062 0.000 2.596 341 G HA2 -0.254 3.707 3.960 0.002 0.000 0.295 341 G HA3 -0.254 3.707 3.960 0.002 0.000 0.295 341 G C -0.340 174.596 174.900 0.059 0.000 1.240 341 G CA 0.569 45.700 45.100 0.052 0.000 0.985 341 G HN 0.981 nan 8.290 nan 0.000 0.555 342 R N 0.391 120.919 120.500 0.047 0.000 2.686 342 R HA 0.631 4.972 4.340 0.002 0.000 0.286 342 R C -0.409 175.910 176.300 0.032 0.000 0.969 342 R CA -0.398 55.731 56.100 0.048 0.000 0.898 342 R CB 1.337 31.666 30.300 0.048 0.000 1.183 342 R HN 0.731 nan 8.270 nan 0.000 0.456 343 Q N 1.651 121.467 119.800 0.027 0.000 2.274 343 Q HA 0.648 4.989 4.340 0.002 0.000 0.260 343 Q C -0.918 175.086 176.000 0.005 0.000 0.974 343 Q CA -1.168 54.640 55.803 0.007 0.000 0.876 343 Q CB 2.640 31.373 28.738 -0.007 0.000 1.297 343 Q HN 0.257 nan 8.270 nan 0.000 0.446 344 V N 2.808 122.718 119.914 -0.006 0.000 2.709 344 V HA 0.393 4.514 4.120 0.002 0.000 0.308 344 V C -0.535 175.540 176.094 -0.032 0.000 1.062 344 V CA -0.815 61.481 62.300 -0.006 0.000 0.901 344 V CB 1.785 33.611 31.823 0.005 0.000 1.003 344 V HN 0.638 nan 8.190 nan 0.000 0.425 345 L N 5.469 126.665 121.223 -0.046 0.000 2.326 345 L HA 0.568 4.909 4.340 0.002 0.000 0.278 345 L C 0.016 176.858 176.870 -0.047 0.000 1.092 345 L CA -0.392 54.398 54.840 -0.082 0.000 0.810 345 L CB 1.193 43.152 42.059 -0.167 0.000 1.153 345 L HN 0.691 nan 8.230 nan 0.000 0.439 346 I N 0.482 121.021 120.570 -0.051 0.000 2.859 346 I HA 0.398 4.569 4.170 0.002 0.000 0.296 346 I C -2.305 173.784 176.117 -0.046 0.000 1.300 346 I CA -1.855 59.422 61.300 -0.038 0.000 1.020 346 I CB 0.134 38.117 38.000 -0.029 0.000 1.823 346 I HN 0.344 nan 8.210 nan 0.000 0.599 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 63.065 63.100 -0.059 0.000 0.800 347 P CB 0.000 31.663 31.700 -0.063 0.000 0.726