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 3omx_1_D DATA FIRST_RESID 6 DATA SEQUENCE KLAVAVVCSS NMNRSMEAHN FLAKKGFNVR SYGTGERVKL PGMAFDKPNV DATA SEQUENCE YEFGTKYEDI YRDLESKDKE FYTQNGLLHM LDRNRRIKKC PERFQDTKEQ DATA SEQUENCE FDIIVTVEER VYDLVVMHME SMESVDNRPV HVLNVDVVDN AEDALMGAFV DATA SEQUENCE ITDMINMMAK STDLDNDIDE LIQEFEERRK RVILHSVLFY 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.664 176.600 0.107 0.000 0.988 6 K CA 0.000 56.337 56.287 0.084 0.000 0.838 6 K CB 0.000 32.520 32.500 0.033 0.000 1.064 7 L N -0.937 120.370 121.223 0.139 0.000 3.011 7 L HA 0.934 5.274 4.340 0.001 0.000 0.185 7 L C -0.093 176.858 176.870 0.135 0.000 1.457 7 L CA -0.758 54.148 54.840 0.110 0.000 1.482 7 L CB 0.520 42.620 42.059 0.067 0.000 2.432 7 L HN 0.650 nan 8.230 nan 0.000 0.546 8 A N -0.079 122.807 122.820 0.111 0.000 2.437 8 A HA 0.704 5.025 4.320 0.001 0.000 0.293 8 A C -1.133 176.566 177.584 0.192 0.000 1.038 8 A CA -0.396 51.741 52.037 0.166 0.000 0.708 8 A CB 1.519 20.634 19.000 0.191 0.000 1.251 8 A HN 0.412 nan 8.150 nan 0.000 0.409 9 V N 0.939 120.933 119.914 0.133 0.000 2.789 9 V HA 0.857 4.977 4.120 0.001 0.000 0.311 9 V C 0.326 176.257 176.094 -0.272 0.000 1.073 9 V CA -0.333 61.935 62.300 -0.053 0.000 0.921 9 V CB 1.894 33.613 31.823 -0.174 0.000 1.009 9 V HN 1.492 nan 8.190 nan 0.000 0.426 10 A N 3.187 125.683 122.820 -0.541 0.000 2.324 10 A HA 0.928 5.248 4.320 0.001 0.000 0.330 10 A C -0.840 176.529 177.584 -0.359 0.000 1.165 10 A CA -0.574 51.047 52.037 -0.693 0.000 0.813 10 A CB 1.573 19.963 19.000 -1.016 0.000 1.197 10 A HN 0.748 nan 8.150 nan 0.000 0.484 11 V N 1.657 121.408 119.914 -0.272 0.000 2.680 11 V HA 0.679 4.800 4.120 0.001 0.000 0.309 11 V C -0.582 175.456 176.094 -0.095 0.000 1.052 11 V CA -0.503 61.700 62.300 -0.162 0.000 0.908 11 V CB 1.708 33.464 31.823 -0.112 0.000 1.001 11 V HN 0.712 nan 8.190 nan 0.000 0.431 12 V N 2.936 122.812 119.914 -0.063 0.000 2.733 12 V HA 0.583 4.703 4.120 0.001 0.000 0.306 12 V C 0.002 176.110 176.094 0.023 0.000 1.084 12 V CA -0.435 61.861 62.300 -0.007 0.000 0.905 12 V CB 1.581 33.334 31.823 -0.117 0.000 1.010 12 V HN 1.242 nan 8.190 nan 0.000 0.424 13 C N 2.164 121.514 119.300 0.083 0.000 3.959 13 C HA 0.777 5.237 4.460 0.001 0.000 0.311 13 C C 2.001 177.070 174.990 0.132 0.000 3.901 13 C CA 0.574 59.645 59.018 0.089 0.000 1.701 13 C CB 1.145 28.935 27.740 0.084 0.000 4.451 13 C HN 0.892 nan 8.230 nan 0.000 0.532 14 S N 0.336 116.124 115.700 0.146 0.000 2.510 14 S HA 0.268 4.738 4.470 0.001 0.000 0.230 14 S C 0.862 175.624 174.600 0.271 0.000 1.066 14 S CA 0.843 59.157 58.200 0.189 0.000 0.941 14 S CB -0.510 62.777 63.200 0.146 0.000 0.829 14 S HN 0.827 nan 8.310 nan 0.000 0.530 15 S N 1.833 117.648 115.700 0.191 0.000 2.730 15 S HA 0.506 4.976 4.470 0.001 0.000 0.284 15 S C -0.422 174.286 174.600 0.179 0.000 1.153 15 S CA -0.581 57.692 58.200 0.122 0.000 0.995 15 S CB 1.155 64.384 63.200 0.047 0.000 1.058 15 S HN 0.607 nan 8.310 nan 0.000 0.552 16 N N 0.820 119.611 118.700 0.152 0.000 2.990 16 N HA 0.297 5.037 4.740 0.001 0.000 0.288 16 N C -0.003 175.629 175.510 0.202 0.000 1.624 16 N CA -0.070 53.120 53.050 0.234 0.000 0.961 16 N CB -0.002 38.697 38.487 0.353 0.000 1.259 16 N HN 0.340 nan 8.380 nan 0.000 0.489 17 M N -0.194 119.493 119.600 0.144 0.000 2.817 17 M HA 0.241 4.721 4.480 0.001 0.000 0.228 17 M C 1.252 177.580 176.300 0.048 0.000 1.644 17 M CA 0.527 55.899 55.300 0.119 0.000 1.177 17 M CB -0.694 31.965 32.600 0.100 0.000 1.302 17 M HN 0.591 nan 8.290 nan 0.000 0.565 18 N N -0.177 118.555 118.700 0.053 0.000 2.830 18 N HA 0.048 4.788 4.740 0.001 0.000 0.232 18 N C 1.638 177.166 175.510 0.030 0.000 1.062 18 N CA -0.084 52.985 53.050 0.033 0.000 1.204 18 N CB 0.814 39.326 38.487 0.042 0.000 1.589 18 N HN -0.012 nan 8.380 nan 0.000 0.604 19 R N 0.884 121.408 120.500 0.040 0.000 2.115 19 R HA -0.149 4.191 4.340 0.001 0.000 0.239 19 R C 2.493 178.814 176.300 0.036 0.000 1.133 19 R CA 2.569 58.690 56.100 0.034 0.000 0.935 19 R CB -0.588 29.734 30.300 0.037 0.000 0.853 19 R HN 0.405 nan 8.270 nan 0.000 0.433 20 S N 0.375 116.105 115.700 0.050 0.000 2.383 20 S HA -0.071 4.399 4.470 0.001 0.000 0.227 20 S C 2.033 176.679 174.600 0.078 0.000 1.026 20 S CA 1.006 59.238 58.200 0.053 0.000 0.981 20 S CB -0.104 63.134 63.200 0.063 0.000 0.818 20 S HN 0.121 nan 8.310 nan 0.000 0.472 21 M N 1.382 121.017 119.600 0.057 0.000 2.175 21 M HA 0.046 4.526 4.480 0.001 0.000 0.264 21 M C 2.367 178.669 176.300 0.005 0.000 1.063 21 M CA 1.533 56.842 55.300 0.014 0.000 1.119 21 M CB -1.174 31.388 32.600 -0.065 0.000 1.377 21 M HN 0.437 nan 8.290 nan 0.000 0.415 22 E N 0.663 120.866 120.200 0.006 0.000 2.072 22 E HA -0.087 4.264 4.350 0.001 0.000 0.191 22 E C 1.976 178.601 176.600 0.042 0.000 0.985 22 E CA 1.685 58.085 56.400 0.001 0.000 0.801 22 E CB -0.089 29.600 29.700 -0.018 0.000 0.750 22 E HN 0.385 nan 8.360 nan 0.000 0.452 23 A N 0.613 123.466 122.820 0.055 0.000 1.908 23 A HA -0.263 4.057 4.320 0.001 0.000 0.218 23 A C 2.232 179.899 177.584 0.139 0.000 1.181 23 A CA 1.938 54.028 52.037 0.087 0.000 0.627 23 A CB -1.047 17.975 19.000 0.037 0.000 0.818 23 A HN 0.505 nan 8.150 nan 0.000 0.445 24 H N 0.617 119.688 119.070 0.001 0.000 2.321 24 H HA -0.141 4.416 4.556 0.001 0.000 0.300 24 H C 2.020 177.359 175.328 0.018 0.000 1.087 24 H CA 1.850 57.891 56.048 -0.011 0.000 1.319 24 H CB -0.563 29.176 29.762 -0.038 0.000 1.379 24 H HN 0.661 nan 8.280 nan 0.000 0.501 25 N N -0.722 118.093 118.700 0.192 0.000 2.043 25 N HA -0.192 4.548 4.740 0.001 0.000 0.193 25 N C 1.990 177.605 175.510 0.174 0.000 1.037 25 N CA 1.226 54.342 53.050 0.110 0.000 0.851 25 N CB -0.322 38.179 38.487 0.023 0.000 1.027 25 N HN 0.179 nan 8.380 nan 0.000 0.422 26 F N 1.903 121.841 119.950 -0.019 0.000 2.069 26 F HA -0.106 4.422 4.527 0.001 0.000 0.298 26 F C 2.287 178.100 175.800 0.021 0.000 1.113 26 F CA 1.179 59.148 58.000 -0.052 0.000 1.214 26 F CB -0.645 38.269 39.000 -0.143 0.000 0.978 26 F HN 0.043 nan 8.300 nan 0.000 0.474 27 L N -0.786 120.495 121.223 0.096 0.000 2.141 27 L HA -0.163 4.177 4.340 0.001 0.000 0.209 27 L C 2.660 179.613 176.870 0.139 0.000 1.094 27 L CA 1.065 55.971 54.840 0.110 0.000 0.763 27 L CB -1.107 40.986 42.059 0.057 0.000 0.908 27 L HN 0.152 nan 8.230 nan 0.000 0.437 28 A N 0.036 122.932 122.820 0.128 0.000 1.933 28 A HA -0.224 4.096 4.320 0.001 0.000 0.218 28 A C 2.322 179.920 177.584 0.023 0.000 1.175 28 A CA 1.703 53.807 52.037 0.111 0.000 0.628 28 A CB -0.332 18.770 19.000 0.171 0.000 0.814 28 A HN 0.270 nan 8.150 nan 0.000 0.444 29 K N -0.566 119.819 120.400 -0.025 0.000 2.365 29 K HA 0.001 4.321 4.320 0.001 0.000 0.199 29 K C 1.487 177.997 176.600 -0.151 0.000 1.045 29 K CA 0.707 56.947 56.287 -0.078 0.000 0.962 29 K CB 0.121 32.581 32.500 -0.067 0.000 0.759 29 K HN 0.165 nan 8.250 nan 0.000 0.469 30 K N -0.765 119.518 120.400 -0.195 0.000 2.418 30 K HA 0.070 4.391 4.320 0.001 0.000 0.195 30 K C 0.563 176.935 176.600 -0.381 0.000 1.035 30 K CA 0.836 56.965 56.287 -0.263 0.000 1.003 30 K CB 0.918 33.296 32.500 -0.202 0.000 0.793 30 K HN 0.296 nan 8.250 nan 0.000 0.494 31 G N 1.443 110.065 108.800 -0.295 0.000 2.309 31 G HA2 -0.178 3.783 3.960 0.001 0.000 0.183 31 G HA3 -0.178 3.783 3.960 0.001 0.000 0.183 31 G C -0.558 174.128 174.900 -0.357 0.000 1.063 31 G CA -0.647 44.271 45.100 -0.303 0.000 0.768 31 G HN 0.075 nan 8.290 nan 0.000 0.490 32 F N -0.060 119.863 119.950 -0.045 0.000 2.579 32 F HA 0.609 5.136 4.527 0.001 0.000 0.324 32 F C 0.343 176.130 175.800 -0.022 0.000 1.058 32 F CA -1.691 56.287 58.000 -0.037 0.000 0.944 32 F CB 1.694 40.661 39.000 -0.055 0.000 1.245 32 F HN 0.032 nan 8.300 nan 0.000 0.477 33 N N 2.069 120.914 118.700 0.242 0.000 2.469 33 N HA 0.333 5.074 4.740 0.001 0.000 0.239 33 N C -1.558 174.021 175.510 0.114 0.000 1.053 33 N CA 0.270 53.408 53.050 0.146 0.000 0.937 33 N CB 0.841 39.412 38.487 0.139 0.000 1.163 33 N HN 0.499 nan 8.380 nan 0.000 0.509 34 V N 3.809 123.743 119.914 0.033 0.000 3.007 34 V HA 0.686 4.806 4.120 0.001 0.000 0.311 34 V C -0.968 174.942 176.094 -0.307 0.000 1.120 34 V CA -0.688 61.531 62.300 -0.136 0.000 0.980 34 V CB 2.188 33.891 31.823 -0.199 0.000 1.033 34 V HN 0.667 nan 8.190 nan 0.000 0.429 35 R N 2.071 122.311 120.500 -0.432 0.000 2.764 35 R HA 0.815 5.155 4.340 0.001 0.000 0.270 35 R C -1.472 174.454 176.300 -0.623 0.000 1.014 35 R CA -0.233 55.597 56.100 -0.450 0.000 0.904 35 R CB 2.403 32.702 30.300 -0.002 0.000 1.236 35 R HN 0.989 nan 8.270 nan 0.000 0.466 36 S N 0.160 115.434 115.700 -0.711 0.000 2.579 36 S HA 0.744 5.214 4.470 0.001 0.000 0.272 36 S C -1.615 172.541 174.600 -0.740 0.000 1.141 36 S CA -0.710 57.193 58.200 -0.495 0.000 0.843 36 S CB 1.526 64.728 63.200 0.004 0.000 1.122 36 S HN 0.475 nan 8.310 nan 0.000 0.468 37 Y N -0.625 119.740 120.300 0.109 0.000 2.705 37 Y HA 0.791 5.341 4.550 0.001 0.000 0.332 37 Y C 0.503 176.518 175.900 0.191 0.000 1.221 37 Y CA -0.445 57.755 58.100 0.167 0.000 1.059 37 Y CB 1.760 40.325 38.460 0.175 0.000 1.298 37 Y HN 1.164 nan 8.280 nan 0.000 0.459 38 G N -0.900 108.174 108.800 0.457 0.000 2.533 38 G HA2 0.506 4.467 3.960 0.001 0.000 0.304 38 G HA3 0.506 4.467 3.960 0.001 0.000 0.304 38 G C -0.084 174.962 174.900 0.244 0.000 1.263 38 G CA -0.341 45.020 45.100 0.434 0.000 0.964 38 G HN 0.711 nan 8.290 nan 0.000 0.479 39 T N -1.893 112.793 114.554 0.220 0.000 2.985 39 T HA 0.337 4.687 4.350 0.001 0.000 0.254 39 T C 1.419 176.204 174.700 0.142 0.000 1.021 39 T CA 0.690 62.864 62.100 0.124 0.000 0.957 39 T CB 0.171 69.108 68.868 0.115 0.000 1.047 39 T HN 0.893 nan 8.240 nan 0.000 0.511 40 G N 1.237 110.206 108.800 0.282 0.000 2.714 40 G HA2 0.146 4.106 3.960 0.001 0.000 0.278 40 G HA3 0.146 4.106 3.960 0.001 0.000 0.278 40 G C 0.735 175.812 174.900 0.296 0.000 1.288 40 G CA -0.260 45.017 45.100 0.296 0.000 1.027 40 G HN 0.148 nan 8.290 nan 0.000 0.607 41 E N 0.023 120.378 120.200 0.258 0.000 2.033 41 E HA 0.051 4.401 4.350 0.001 0.000 0.189 41 E C 1.349 178.174 176.600 0.375 0.000 0.979 41 E CA 0.896 57.423 56.400 0.213 0.000 0.802 41 E CB 0.137 29.922 29.700 0.141 0.000 0.763 41 E HN 0.384 nan 8.360 nan 0.000 0.449 42 R N -1.380 119.340 120.500 0.367 0.000 2.869 42 R HA 0.451 4.792 4.340 0.001 0.000 0.263 42 R C -1.114 175.192 176.300 0.010 0.000 1.066 42 R CA -0.691 55.550 56.100 0.235 0.000 0.960 42 R CB 2.052 32.412 30.300 0.099 0.000 1.221 42 R HN -0.199 nan 8.270 nan 0.000 0.474 43 V N 2.381 122.120 119.914 -0.292 0.000 2.406 43 V HA 0.312 4.432 4.120 0.001 0.000 0.272 43 V C -0.436 175.624 176.094 -0.057 0.000 1.043 43 V CA -0.330 61.764 62.300 -0.343 0.000 0.915 43 V CB 0.910 32.459 31.823 -0.456 0.000 0.988 43 V HN 0.668 nan 8.190 nan 0.000 0.466 44 K N 4.880 125.282 120.400 0.002 0.000 2.259 44 K HA 0.898 5.218 4.320 0.001 0.000 0.249 44 K C -1.716 174.931 176.600 0.078 0.000 0.942 44 K CA -0.894 55.416 56.287 0.039 0.000 0.816 44 K CB 2.136 34.656 32.500 0.032 0.000 1.155 44 K HN 0.317 nan 8.250 nan 0.000 0.428 45 L N 1.625 122.905 121.223 0.096 0.000 2.376 45 L HA 0.545 4.885 4.340 0.001 0.000 0.258 45 L C -2.661 174.294 176.870 0.141 0.000 1.013 45 L CA -2.174 52.742 54.840 0.127 0.000 0.822 45 L CB 1.868 44.018 42.059 0.152 0.000 1.388 45 L HN 0.633 nan 8.230 nan 0.000 0.413 46 P HA 0.381 nan 4.420 nan 0.000 0.275 46 P C -0.436 177.073 177.300 0.349 0.000 1.228 46 P CA -0.136 63.106 63.100 0.236 0.000 0.786 46 P CB 0.944 32.789 31.700 0.242 0.000 0.927 47 G N 1.197 110.173 108.800 0.293 0.000 3.212 47 G HA2 0.309 4.269 3.960 0.001 0.000 0.188 47 G HA3 0.309 4.269 3.960 0.001 0.000 0.188 47 G C 0.792 175.750 174.900 0.096 0.000 1.254 47 G CA -0.475 44.803 45.100 0.297 0.000 0.957 47 G HN 0.220 nan 8.290 nan 0.000 0.596 48 M N 0.258 119.711 119.600 -0.245 0.000 2.117 48 M HA 0.150 4.631 4.480 0.001 0.000 0.262 48 M C 1.218 177.448 176.300 -0.116 0.000 1.065 48 M CA 0.979 55.962 55.300 -0.529 0.000 1.114 48 M CB -1.372 30.950 32.600 -0.464 0.000 1.361 48 M HN 0.487 nan 8.290 nan 0.000 0.408 49 A N -1.058 121.743 122.820 -0.032 0.000 2.423 49 A HA 0.496 4.816 4.320 0.001 0.000 0.304 49 A C 0.443 178.074 177.584 0.078 0.000 1.104 49 A CA -0.717 51.349 52.037 0.048 0.000 0.757 49 A CB 0.422 19.425 19.000 0.006 0.000 1.313 49 A HN 0.320 nan 8.150 nan 0.000 0.423 50 F N 1.402 121.377 119.950 0.042 0.000 2.192 50 F HA -0.235 4.293 4.527 0.001 0.000 0.301 50 F C 1.478 177.296 175.800 0.030 0.000 1.079 50 F CA 2.726 60.752 58.000 0.043 0.000 1.303 50 F CB -0.398 38.624 39.000 0.036 0.000 1.024 50 F HN 0.797 nan 8.300 nan 0.000 0.494 51 D N 0.060 120.103 120.400 -0.595 0.000 2.097 51 D HA -0.168 4.473 4.640 0.001 0.000 0.195 51 D C 0.724 176.825 176.300 -0.331 0.000 0.989 51 D CA 1.220 54.853 54.000 -0.612 0.000 0.827 51 D CB -0.124 40.484 40.800 -0.321 0.000 0.966 51 D HN -0.031 nan 8.370 nan 0.000 0.456 52 K N 1.188 121.477 120.400 -0.185 0.000 2.478 52 K HA 0.311 4.631 4.320 0.001 0.000 0.236 52 K C -2.555 174.012 176.600 -0.055 0.000 1.021 52 K CA -2.289 53.930 56.287 -0.114 0.000 1.010 52 K CB 1.541 33.981 32.500 -0.099 0.000 1.331 52 K HN 0.258 nan 8.250 nan 0.000 0.470 53 P HA 0.071 nan 4.420 nan 0.000 0.269 53 P C -0.685 176.581 177.300 -0.057 0.000 1.215 53 P CA -0.258 62.843 63.100 0.002 0.000 0.780 53 P CB 0.712 32.415 31.700 0.005 0.000 0.898 54 N N 0.458 119.129 118.700 -0.048 0.000 2.420 54 N HA 0.272 5.013 4.740 0.001 0.000 0.262 54 N C -0.474 174.834 175.510 -0.337 0.000 1.144 54 N CA -0.390 52.536 53.050 -0.205 0.000 0.952 54 N CB 0.454 38.897 38.487 -0.073 0.000 1.081 54 N HN 0.147 nan 8.380 nan 0.000 0.480 55 V N 2.845 122.427 119.914 -0.553 0.000 2.715 55 V HA 0.552 4.672 4.120 0.001 0.000 0.310 55 V C -0.749 174.930 176.094 -0.691 0.000 1.054 55 V CA -0.660 61.377 62.300 -0.437 0.000 0.928 55 V CB 0.865 32.554 31.823 -0.223 0.000 1.007 55 V HN 0.542 nan 8.190 nan 0.000 0.437 56 Y N -0.269 119.976 120.300 -0.091 0.000 2.625 56 Y HA 0.478 5.028 4.550 0.001 0.000 0.338 56 Y C 0.013 175.846 175.900 -0.112 0.000 1.123 56 Y CA -1.127 56.913 58.100 -0.099 0.000 1.046 56 Y CB 1.267 39.650 38.460 -0.129 0.000 1.299 56 Y HN 0.446 nan 8.280 nan 0.000 0.464 57 E N 1.080 121.346 120.200 0.110 0.000 2.343 57 E HA 0.209 4.559 4.350 0.001 0.000 0.269 57 E C -0.821 175.807 176.600 0.047 0.000 1.047 57 E CA -0.276 56.186 56.400 0.102 0.000 0.874 57 E CB 0.675 30.437 29.700 0.104 0.000 1.033 57 E HN 0.381 nan 8.360 nan 0.000 0.409 58 F N 0.212 120.185 119.950 0.038 0.000 2.586 58 F HA 0.101 4.628 4.527 0.001 0.000 0.335 58 F C 1.998 177.791 175.800 -0.013 0.000 1.210 58 F CA 1.517 59.523 58.000 0.010 0.000 1.359 58 F CB 0.036 39.056 39.000 0.034 0.000 1.142 58 F HN 0.702 nan 8.300 nan 0.000 0.606 59 G N 0.677 109.576 108.800 0.166 0.000 2.205 59 G HA2 -0.336 3.624 3.960 0.001 0.000 0.269 59 G HA3 -0.336 3.624 3.960 0.001 0.000 0.269 59 G C 0.425 175.299 174.900 -0.043 0.000 0.977 59 G CA 0.613 45.738 45.100 0.041 0.000 0.652 59 G HN 0.754 nan 8.290 nan 0.000 0.539 60 T N 1.710 116.217 114.554 -0.079 0.000 2.928 60 T HA 0.353 4.704 4.350 0.001 0.000 0.305 60 T C 0.799 175.359 174.700 -0.234 0.000 1.035 60 T CA 0.293 62.317 62.100 -0.127 0.000 1.145 60 T CB 0.775 69.563 68.868 -0.133 0.000 0.963 60 T HN 0.429 nan 8.240 nan 0.000 0.545 61 K N 2.588 122.879 120.400 -0.182 0.000 2.401 61 K HA 0.080 4.401 4.320 0.001 0.000 0.278 61 K C 0.603 177.081 176.600 -0.203 0.000 1.018 61 K CA -0.253 55.922 56.287 -0.187 0.000 0.981 61 K CB 0.347 32.802 32.500 -0.074 0.000 0.933 61 K HN 0.525 nan 8.250 nan 0.000 0.477 62 Y N 1.700 121.935 120.300 -0.108 0.000 2.102 62 Y HA -0.329 4.221 4.550 0.000 0.000 0.280 62 Y C 2.291 178.145 175.900 -0.077 0.000 1.178 62 Y CA 2.067 60.100 58.100 -0.111 0.000 1.146 62 Y CB -0.460 37.949 38.460 -0.085 0.000 0.968 62 Y HN 0.733 nan 8.280 nan 0.000 0.504 63 E N -0.598 119.657 120.200 0.092 0.000 2.268 63 E HA -0.183 4.168 4.350 0.001 0.000 0.195 63 E C 1.040 177.656 176.600 0.025 0.000 0.995 63 E CA 1.512 57.926 56.400 0.024 0.000 0.836 63 E CB -0.246 29.429 29.700 -0.041 0.000 0.763 63 E HN 0.405 nan 8.360 nan 0.000 0.491 64 D N 1.149 121.533 120.400 -0.026 0.000 2.183 64 D HA 0.012 4.652 4.640 0.001 0.000 0.205 64 D C 2.121 178.358 176.300 -0.106 0.000 0.962 64 D CA 0.633 54.606 54.000 -0.046 0.000 0.849 64 D CB -0.075 40.687 40.800 -0.064 0.000 0.978 64 D HN 0.287 nan 8.370 nan 0.000 0.488 65 I N 0.364 120.789 120.570 -0.241 0.000 2.208 65 I HA -0.315 3.856 4.170 0.001 0.000 0.245 65 I C 2.342 178.365 176.117 -0.156 0.000 1.097 65 I CA 1.055 62.090 61.300 -0.443 0.000 1.363 65 I CB -0.312 37.313 38.000 -0.626 0.000 1.051 65 I HN -0.004 nan 8.210 nan 0.000 0.413 66 Y N 2.191 122.406 120.300 -0.142 0.000 2.089 66 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 66 Y C 2.761 178.630 175.900 -0.052 0.000 1.139 66 Y CA 1.569 59.622 58.100 -0.078 0.000 1.123 66 Y CB -0.419 38.014 38.460 -0.044 0.000 0.980 66 Y HN -0.038 nan 8.280 nan 0.000 0.493 67 R N -0.045 120.608 120.500 0.254 0.000 2.113 67 R HA -0.237 4.103 4.340 0.001 0.000 0.244 67 R C 2.029 178.370 176.300 0.067 0.000 1.142 67 R CA 1.900 58.095 56.100 0.159 0.000 0.953 67 R CB -0.801 29.549 30.300 0.082 0.000 0.860 67 R HN 0.427 nan 8.270 nan 0.000 0.438 68 D N 0.308 120.724 120.400 0.027 0.000 2.117 68 D HA -0.144 4.497 4.640 0.001 0.000 0.197 68 D C 1.629 177.920 176.300 -0.015 0.000 0.987 68 D CA 1.015 55.034 54.000 0.031 0.000 0.829 68 D CB 0.063 40.919 40.800 0.092 0.000 0.961 68 D HN 0.002 nan 8.370 nan 0.000 0.460 69 L N 0.825 121.979 121.223 -0.115 0.000 2.109 69 L HA 0.033 4.374 4.340 0.001 0.000 0.207 69 L C 2.292 179.131 176.870 -0.051 0.000 1.086 69 L CA 1.398 56.081 54.840 -0.262 0.000 0.760 69 L CB -1.081 40.662 42.059 -0.526 0.000 0.910 69 L HN 0.246 nan 8.230 nan 0.000 0.437 70 E N -0.937 119.227 120.200 -0.060 0.000 2.204 70 E HA -0.180 4.170 4.350 0.001 0.000 0.194 70 E C 2.106 178.746 176.600 0.068 0.000 0.989 70 E CA 1.196 57.599 56.400 0.004 0.000 0.824 70 E CB 0.168 29.876 29.700 0.014 0.000 0.756 70 E HN 0.506 nan 8.360 nan 0.000 0.477 71 S N -0.542 115.194 115.700 0.060 0.000 2.478 71 S HA 0.042 4.513 4.470 0.001 0.000 0.222 71 S C 1.717 176.361 174.600 0.073 0.000 1.008 71 S CA 0.176 58.414 58.200 0.063 0.000 0.928 71 S CB 0.116 63.348 63.200 0.052 0.000 0.781 71 S HN 0.100 nan 8.310 nan 0.000 0.518 72 K N 0.866 121.321 120.400 0.093 0.000 2.025 72 K HA 0.076 4.396 4.320 0.001 0.000 0.207 72 K C 0.002 176.690 176.600 0.145 0.000 1.049 72 K CA 1.389 57.748 56.287 0.120 0.000 0.933 72 K CB 0.100 32.699 32.500 0.165 0.000 0.714 72 K HN 0.341 nan 8.250 nan 0.000 0.438 73 D N -0.946 119.592 120.400 0.229 0.000 2.492 73 D HA -0.003 4.637 4.640 0.001 0.000 0.229 73 D C -0.141 176.294 176.300 0.224 0.000 1.345 73 D CA -0.051 54.051 54.000 0.170 0.000 0.912 73 D CB 0.432 41.273 40.800 0.070 0.000 1.526 73 D HN -0.041 nan 8.370 nan 0.000 0.505 74 K N 1.917 122.406 120.400 0.148 0.000 2.063 74 K HA -0.174 4.146 4.320 0.001 0.000 0.208 74 K C 1.242 177.903 176.600 0.102 0.000 1.048 74 K CA 1.164 57.524 56.287 0.122 0.000 0.928 74 K CB 0.318 32.866 32.500 0.081 0.000 0.713 74 K HN 0.210 nan 8.250 nan 0.000 0.442 75 E N 0.471 120.718 120.200 0.078 0.000 2.023 75 E HA -0.219 4.131 4.350 0.001 0.000 0.196 75 E C 1.836 178.449 176.600 0.022 0.000 1.003 75 E CA 1.249 57.676 56.400 0.045 0.000 0.809 75 E CB -0.607 29.118 29.700 0.042 0.000 0.755 75 E HN 0.338 nan 8.360 nan 0.000 0.449 76 F N 0.790 120.644 119.950 -0.160 0.000 2.045 76 F HA -0.307 4.220 4.527 0.000 0.000 0.297 76 F C 2.152 177.758 175.800 -0.324 0.000 1.114 76 F CA 1.820 59.621 58.000 -0.331 0.000 1.207 76 F CB -0.472 38.145 39.000 -0.639 0.000 0.964 76 F HN 0.063 nan 8.300 nan 0.000 0.486 77 Y N -0.743 119.645 120.300 0.147 0.000 2.523 77 Y HA 0.003 4.554 4.550 0.000 0.000 0.279 77 Y C 2.390 178.254 175.900 -0.060 0.000 1.139 77 Y CA 1.005 59.122 58.100 0.028 0.000 1.296 77 Y CB -1.119 37.380 38.460 0.065 0.000 1.045 77 Y HN -0.010 nan 8.280 nan 0.000 0.538 78 T N -0.688 113.897 114.554 0.051 0.000 2.737 78 T HA -0.178 4.173 4.350 0.001 0.000 0.265 78 T C 1.775 176.450 174.700 -0.043 0.000 1.038 78 T CA 1.370 63.476 62.100 0.011 0.000 1.144 78 T CB -0.154 68.724 68.868 0.017 0.000 0.866 78 T HN 0.127 nan 8.240 nan 0.000 0.434 79 Q N 1.876 121.608 119.800 -0.114 0.000 2.096 79 Q HA -0.080 4.260 4.340 0.001 0.000 0.204 79 Q C 1.948 177.833 176.000 -0.191 0.000 0.982 79 Q CA 1.351 57.057 55.803 -0.162 0.000 0.850 79 Q CB -0.440 28.144 28.738 -0.256 0.000 0.901 79 Q HN 0.676 nan 8.270 nan 0.000 0.422 80 N N -1.271 117.270 118.700 -0.265 0.000 2.383 80 N HA 0.066 4.807 4.740 0.001 0.000 0.192 80 N C 0.753 176.228 175.510 -0.059 0.000 1.141 80 N CA 0.852 53.777 53.050 -0.209 0.000 0.851 80 N CB 0.062 38.349 38.487 -0.333 0.000 0.976 80 N HN 0.226 nan 8.380 nan 0.000 0.465 81 G N 0.399 109.188 108.800 -0.020 0.000 2.175 81 G HA2 -0.324 3.637 3.960 0.001 0.000 0.265 81 G HA3 -0.324 3.637 3.960 0.001 0.000 0.265 81 G C 0.751 175.710 174.900 0.098 0.000 0.979 81 G CA 0.669 45.802 45.100 0.054 0.000 0.663 81 G HN 0.401 nan 8.290 nan 0.000 0.533 82 L N -0.392 120.884 121.223 0.088 0.000 2.017 82 L HA 0.013 4.354 4.340 0.001 0.000 0.208 82 L C 3.062 179.944 176.870 0.020 0.000 1.073 82 L CA 1.506 56.392 54.840 0.077 0.000 0.745 82 L CB -0.476 41.660 42.059 0.129 0.000 0.894 82 L HN 0.340 nan 8.230 nan 0.000 0.432 83 L N -0.757 120.460 121.223 -0.009 0.000 2.079 83 L HA -0.296 4.045 4.340 0.001 0.000 0.210 83 L C 2.742 179.675 176.870 0.104 0.000 1.081 83 L CA 1.518 56.291 54.840 -0.111 0.000 0.752 83 L CB -0.957 40.966 42.059 -0.227 0.000 0.896 83 L HN 0.490 nan 8.230 nan 0.000 0.433 84 H N 0.141 119.240 119.070 0.048 0.000 2.395 84 H HA -0.170 4.386 4.556 0.000 0.000 0.299 84 H C 2.249 177.596 175.328 0.033 0.000 1.070 84 H CA 1.493 57.576 56.048 0.058 0.000 1.356 84 H CB 0.096 29.873 29.762 0.024 0.000 1.401 84 H HN 0.283 nan 8.280 nan 0.000 0.524 85 M N 0.540 120.044 119.600 -0.161 0.000 2.159 85 M HA -0.128 4.352 4.480 0.001 0.000 0.263 85 M C 2.075 178.243 176.300 -0.220 0.000 1.063 85 M CA 1.130 56.306 55.300 -0.206 0.000 1.110 85 M CB -0.048 32.526 32.600 -0.043 0.000 1.374 85 M HN 0.277 nan 8.290 nan 0.000 0.411 86 L N 0.125 121.293 121.223 -0.091 0.000 2.042 86 L HA -0.261 4.079 4.340 0.001 0.000 0.210 86 L C 2.039 178.840 176.870 -0.115 0.000 1.076 86 L CA 1.728 56.546 54.840 -0.036 0.000 0.749 86 L CB -0.773 41.401 42.059 0.191 0.000 0.893 86 L HN 0.347 nan 8.230 nan 0.000 0.432 87 D N -0.490 119.873 120.400 -0.061 0.000 2.144 87 D HA -0.197 4.443 4.640 0.001 0.000 0.200 87 D C 2.374 178.530 176.300 -0.240 0.000 0.978 87 D CA 0.776 54.693 54.000 -0.138 0.000 0.833 87 D CB 0.065 40.825 40.800 -0.067 0.000 0.961 87 D HN -0.037 nan 8.370 nan 0.000 0.470 88 R N 0.383 120.678 120.500 -0.342 0.000 2.075 88 R HA -0.076 4.264 4.340 0.001 0.000 0.232 88 R C 1.496 177.592 176.300 -0.339 0.000 1.126 88 R CA 0.992 56.901 56.100 -0.318 0.000 0.963 88 R CB -0.490 29.601 30.300 -0.349 0.000 0.858 88 R HN 0.218 nan 8.270 nan 0.000 0.435 89 N N 0.855 119.269 118.700 -0.478 0.000 2.142 89 N HA -0.168 4.572 4.740 0.001 0.000 0.186 89 N C 1.820 176.952 175.510 -0.630 0.000 1.023 89 N CA 1.117 53.716 53.050 -0.752 0.000 0.852 89 N CB -0.441 37.165 38.487 -1.469 0.000 0.998 89 N HN 0.262 nan 8.380 nan 0.000 0.424 90 R N 1.183 121.410 120.500 -0.455 0.000 2.105 90 R HA -0.013 4.327 4.340 0.001 0.000 0.239 90 R C 1.777 177.997 176.300 -0.132 0.000 1.135 90 R CA 1.268 57.267 56.100 -0.169 0.000 0.967 90 R CB 0.049 30.274 30.300 -0.126 0.000 0.861 90 R HN 0.196 nan 8.270 nan 0.000 0.442 91 R N -0.289 120.111 120.500 -0.166 0.000 2.189 91 R HA 0.004 4.345 4.340 0.001 0.000 0.218 91 R C 2.037 178.263 176.300 -0.123 0.000 1.074 91 R CA 1.080 57.107 56.100 -0.122 0.000 0.991 91 R CB -0.040 30.192 30.300 -0.113 0.000 0.883 91 R HN 0.328 nan 8.270 nan 0.000 0.457 92 I N -0.520 119.940 120.570 -0.184 0.000 2.585 92 I HA -0.022 4.149 4.170 0.001 0.000 0.254 92 I C 0.561 176.609 176.117 -0.114 0.000 1.129 92 I CA 0.848 62.028 61.300 -0.200 0.000 1.455 92 I CB 0.256 38.027 38.000 -0.382 0.000 1.111 92 I HN -0.048 nan 8.210 nan 0.000 0.433 93 K N -0.518 119.855 120.400 -0.046 0.000 2.587 93 K HA 0.267 4.587 4.320 0.001 0.000 0.276 93 K C -0.100 176.603 176.600 0.172 0.000 0.956 93 K CA -0.605 55.726 56.287 0.073 0.000 0.857 93 K CB 2.000 34.593 32.500 0.154 0.000 1.431 93 K HN -0.281 nan 8.250 nan 0.000 0.420 94 K N -0.095 120.383 120.400 0.131 0.000 2.167 94 K HA 0.035 4.355 4.320 0.001 0.000 0.203 94 K C 0.401 177.039 176.600 0.063 0.000 1.052 94 K CA 1.071 57.429 56.287 0.118 0.000 0.956 94 K CB -0.017 32.509 32.500 0.044 0.000 0.735 94 K HN 0.663 nan 8.250 nan 0.000 0.451 95 C N -1.352 117.913 119.300 -0.058 0.000 3.239 95 C HA 0.469 4.929 4.460 0.001 0.000 0.329 95 C C -3.074 171.672 174.990 -0.406 0.000 1.252 95 C CA -2.688 56.034 59.018 -0.494 0.000 1.323 95 C CB 1.604 29.192 27.740 -0.253 0.000 1.663 95 C HN -0.043 nan 8.230 nan 0.000 0.487 96 P HA 0.376 nan 4.420 nan 0.000 0.269 96 P C -0.713 176.721 177.300 0.224 0.000 1.215 96 P CA 0.677 63.711 63.100 -0.111 0.000 0.780 96 P CB 0.394 31.947 31.700 -0.245 0.000 0.898 97 E N 0.796 121.268 120.200 0.454 0.000 2.293 97 E HA 0.437 4.787 4.350 0.001 0.000 0.270 97 E C -0.551 176.290 176.600 0.402 0.000 0.879 97 E CA -1.009 55.670 56.400 0.465 0.000 0.756 97 E CB 2.344 32.280 29.700 0.392 0.000 1.208 97 E HN 0.282 nan 8.360 nan 0.000 0.428 98 R N 1.788 122.167 120.500 -0.201 0.000 2.265 98 R HA 0.135 4.476 4.340 0.001 0.000 0.314 98 R C 0.505 176.660 176.300 -0.241 0.000 1.053 98 R CA -0.156 55.535 56.100 -0.682 0.000 0.931 98 R CB 0.354 29.998 30.300 -1.093 0.000 1.024 98 R HN 0.615 nan 8.270 nan 0.000 0.457 99 F N 3.589 123.359 119.950 -0.300 0.000 2.134 99 F HA -0.224 4.304 4.527 0.001 0.000 0.299 99 F C 1.549 176.991 175.800 -0.598 0.000 1.097 99 F CA 1.626 59.302 58.000 -0.540 0.000 1.264 99 F CB 0.141 38.941 39.000 -0.334 0.000 1.001 99 F HN 0.632 nan 8.300 nan 0.000 0.479 100 Q N 0.765 120.116 119.800 -0.748 0.000 2.062 100 Q HA -0.253 4.087 4.340 0.001 0.000 0.209 100 Q C 1.709 177.284 176.000 -0.708 0.000 0.996 100 Q CA 2.358 57.556 55.803 -1.007 0.000 0.859 100 Q CB -0.700 27.836 28.738 -0.337 0.000 0.920 100 Q HN 0.475 nan 8.270 nan 0.000 0.415 101 D N -0.238 119.911 120.400 -0.420 0.000 2.378 101 D HA -0.042 4.598 4.640 0.001 0.000 0.227 101 D C 0.291 176.436 176.300 -0.257 0.000 1.012 101 D CA 0.531 54.379 54.000 -0.253 0.000 0.905 101 D CB -0.226 40.478 40.800 -0.159 0.000 0.895 101 D HN 0.160 nan 8.370 nan 0.000 0.532 102 T N 0.397 114.700 114.554 -0.419 0.000 2.909 102 T HA 0.116 4.466 4.350 0.001 0.000 0.289 102 T C 0.713 175.244 174.700 -0.282 0.000 1.005 102 T CA -0.452 61.462 62.100 -0.310 0.000 1.084 102 T CB 0.972 69.588 68.868 -0.420 0.000 0.975 102 T HN -0.293 nan 8.240 nan 0.000 0.509 103 K N 3.407 123.700 120.400 -0.178 0.000 2.576 103 K HA 0.284 4.604 4.320 0.001 0.000 0.209 103 K C 0.010 176.471 176.600 -0.232 0.000 1.049 103 K CA -0.211 55.963 56.287 -0.188 0.000 1.140 103 K CB 0.482 32.902 32.500 -0.133 0.000 0.871 103 K HN 0.586 nan 8.250 nan 0.000 0.479 104 E N 1.213 121.266 120.200 -0.245 0.000 2.283 104 E HA 0.258 4.608 4.350 0.001 0.000 0.271 104 E C -0.362 175.807 176.600 -0.718 0.000 1.031 104 E CA -0.205 55.964 56.400 -0.386 0.000 0.868 104 E CB 1.497 31.108 29.700 -0.149 0.000 1.094 104 E HN 0.098 nan 8.360 nan 0.000 0.401 105 Q N 1.483 120.701 119.800 -0.971 0.000 2.375 105 Q HA 0.510 4.851 4.340 0.001 0.000 0.271 105 Q C -1.119 174.413 176.000 -0.779 0.000 1.074 105 Q CA -0.593 54.673 55.803 -0.896 0.000 0.808 105 Q CB 1.629 29.794 28.738 -0.956 0.000 1.327 105 Q HN 0.312 nan 8.270 nan 0.000 0.441 106 F N -0.440 119.730 119.950 0.367 0.000 2.620 106 F HA 0.346 4.873 4.527 0.001 0.000 0.320 106 F C 0.536 176.483 175.800 0.246 0.000 1.069 106 F CA -0.880 57.270 58.000 0.250 0.000 0.953 106 F CB 1.101 40.212 39.000 0.185 0.000 1.322 106 F HN 0.425 nan 8.300 nan 0.000 0.479 107 D N 0.627 121.215 120.400 0.314 0.000 2.110 107 D HA 0.105 4.745 4.640 0.001 0.000 0.202 107 D C 0.299 176.648 176.300 0.081 0.000 0.975 107 D CA 1.638 55.734 54.000 0.161 0.000 0.839 107 D CB 0.115 40.963 40.800 0.081 0.000 0.996 107 D HN 0.185 nan 8.370 nan 0.000 0.464 108 I N -0.281 120.309 120.570 0.033 0.000 2.797 108 I HA 0.381 4.551 4.170 0.001 0.000 0.307 108 I C -0.559 175.527 176.117 -0.050 0.000 1.033 108 I CA -0.689 60.571 61.300 -0.068 0.000 1.071 108 I CB 2.542 40.434 38.000 -0.179 0.000 1.255 108 I HN -0.224 nan 8.210 nan 0.000 0.445 109 I N 4.042 124.551 120.570 -0.102 0.000 2.563 109 I HA 0.248 4.419 4.170 0.001 0.000 0.281 109 I C -1.182 174.834 176.117 -0.168 0.000 1.110 109 I CA -0.438 60.765 61.300 -0.162 0.000 1.073 109 I CB 1.568 39.486 38.000 -0.136 0.000 1.215 109 I HN 0.123 nan 8.210 nan 0.000 0.460 110 V N 4.691 124.498 119.914 -0.180 0.000 2.465 110 V HA 0.456 4.577 4.120 0.001 0.000 0.279 110 V C 0.701 176.732 176.094 -0.106 0.000 1.045 110 V CA -0.246 61.971 62.300 -0.137 0.000 0.938 110 V CB 1.581 33.318 31.823 -0.143 0.000 0.986 110 V HN 0.808 nan 8.190 nan 0.000 0.467 111 T N 1.230 115.755 114.554 -0.048 0.000 2.937 111 T HA 0.633 4.984 4.350 0.001 0.000 0.283 111 T C 0.362 175.054 174.700 -0.013 0.000 1.012 111 T CA 0.052 62.144 62.100 -0.012 0.000 0.997 111 T CB 1.843 70.766 68.868 0.092 0.000 1.136 111 T HN 0.890 nan 8.240 nan 0.000 0.551 112 V N -3.215 116.704 119.914 0.008 0.000 3.432 112 V HA 0.540 4.660 4.120 0.001 0.000 0.290 112 V C -0.160 175.944 176.094 0.017 0.000 1.591 112 V CA -0.294 62.009 62.300 0.004 0.000 1.069 112 V CB -0.569 31.262 31.823 0.014 0.000 0.892 112 V HN 0.903 nan 8.190 nan 0.000 0.436 113 E N -0.074 120.147 120.200 0.035 0.000 2.456 113 E HA 0.399 4.750 4.350 0.001 0.000 0.276 113 E C -0.154 176.486 176.600 0.066 0.000 0.981 113 E CA -0.353 56.073 56.400 0.043 0.000 0.814 113 E CB 2.624 32.358 29.700 0.057 0.000 1.382 113 E HN 0.151 nan 8.360 nan 0.000 0.459 114 E N 0.582 120.824 120.200 0.070 0.000 2.086 114 E HA -0.078 4.272 4.350 0.001 0.000 0.190 114 E C 1.669 178.368 176.600 0.164 0.000 0.975 114 E CA 0.492 56.959 56.400 0.111 0.000 0.813 114 E CB 0.290 30.035 29.700 0.074 0.000 0.768 114 E HN 0.352 nan 8.360 nan 0.000 0.457 115 R N 0.381 120.947 120.500 0.111 0.000 2.113 115 R HA -0.158 4.182 4.340 0.001 0.000 0.244 115 R C 2.391 178.752 176.300 0.101 0.000 1.142 115 R CA 1.546 57.705 56.100 0.098 0.000 0.953 115 R CB -0.898 29.451 30.300 0.082 0.000 0.860 115 R HN 0.119 nan 8.270 nan 0.000 0.438 116 V N 0.726 120.702 119.914 0.104 0.000 2.427 116 V HA -0.247 3.873 4.120 0.001 0.000 0.248 116 V C 2.133 178.279 176.094 0.087 0.000 1.051 116 V CA 1.641 63.991 62.300 0.083 0.000 1.048 116 V CB -0.709 31.155 31.823 0.069 0.000 0.666 116 V HN 0.278 nan 8.190 nan 0.000 0.456 117 Y N 1.426 121.719 120.300 -0.011 0.000 2.224 117 Y HA -0.218 4.333 4.550 0.001 0.000 0.289 117 Y C 2.210 178.107 175.900 -0.005 0.000 1.146 117 Y CA 1.854 59.938 58.100 -0.026 0.000 1.182 117 Y CB -0.330 38.121 38.460 -0.014 0.000 0.983 117 Y HN 0.335 nan 8.280 nan 0.000 0.524 118 D N -0.031 120.329 120.400 -0.067 0.000 2.085 118 D HA -0.132 4.508 4.640 0.001 0.000 0.199 118 D C 2.185 178.435 176.300 -0.083 0.000 0.981 118 D CA 1.377 55.302 54.000 -0.126 0.000 0.834 118 D CB -0.465 40.346 40.800 0.019 0.000 0.992 118 D HN 0.274 nan 8.370 nan 0.000 0.457 119 L N 0.746 121.969 121.223 -0.000 0.000 2.021 119 L HA -0.180 4.160 4.340 0.001 0.000 0.215 119 L C 2.612 179.533 176.870 0.085 0.000 1.074 119 L CA 1.053 55.925 54.840 0.053 0.000 0.760 119 L CB -1.178 40.928 42.059 0.077 0.000 0.889 119 L HN -0.041 nan 8.230 nan 0.000 0.433 120 V N -1.000 118.913 119.914 -0.002 0.000 2.287 120 V HA -0.300 3.820 4.120 0.001 0.000 0.248 120 V C 2.450 178.586 176.094 0.070 0.000 1.053 120 V CA 1.704 63.998 62.300 -0.011 0.000 1.027 120 V CB -0.479 31.164 31.823 -0.301 0.000 0.646 120 V HN 0.278 nan 8.190 nan 0.000 0.447 121 V N -0.489 119.356 119.914 -0.115 0.000 2.233 121 V HA -0.350 3.771 4.120 0.001 0.000 0.247 121 V C 2.333 178.424 176.094 -0.005 0.000 1.050 121 V CA 2.422 64.650 62.300 -0.121 0.000 1.010 121 V CB -0.773 30.883 31.823 -0.279 0.000 0.637 121 V HN 0.420 nan 8.190 nan 0.000 0.444 122 M N -0.304 119.298 119.600 0.002 0.000 3.903 122 M HA -0.332 4.149 4.480 0.001 0.000 0.297 122 M C 2.343 178.688 176.300 0.074 0.000 1.035 122 M CA 2.664 57.984 55.300 0.034 0.000 1.052 122 M CB -1.495 31.130 32.600 0.042 0.000 1.178 122 M HN 0.438 nan 8.290 nan 0.000 0.648 123 H N 0.386 119.492 119.070 0.059 0.000 2.383 123 H HA -0.228 4.328 4.556 0.001 0.000 0.286 123 H C 1.913 177.282 175.328 0.069 0.000 1.126 123 H CA 2.436 58.518 56.048 0.057 0.000 1.182 123 H CB -0.196 29.611 29.762 0.074 0.000 1.352 123 H HN 0.369 nan 8.280 nan 0.000 0.480 124 M N 0.146 119.902 119.600 0.259 0.000 2.296 124 M HA -0.106 4.375 4.480 0.001 0.000 0.265 124 M C 2.071 178.418 176.300 0.078 0.000 1.064 124 M CA 1.167 56.597 55.300 0.216 0.000 1.109 124 M CB -0.414 32.295 32.600 0.182 0.000 1.396 124 M HN 0.381 nan 8.290 nan 0.000 0.430 125 E N 0.267 120.484 120.200 0.027 0.000 2.022 125 E HA -0.082 4.269 4.350 0.001 0.000 0.190 125 E C 1.857 178.438 176.600 -0.033 0.000 0.973 125 E CA 1.298 57.700 56.400 0.004 0.000 0.816 125 E CB 0.033 29.733 29.700 0.001 0.000 0.781 125 E HN 0.462 nan 8.360 nan 0.000 0.456 126 S N 0.547 116.204 115.700 -0.071 0.000 2.484 126 S HA -0.149 4.321 4.470 0.001 0.000 0.250 126 S C 1.177 175.695 174.600 -0.137 0.000 0.995 126 S CA 0.681 58.820 58.200 -0.103 0.000 0.967 126 S CB -0.040 63.089 63.200 -0.119 0.000 0.752 126 S HN 0.095 nan 8.310 nan 0.000 0.517 127 M N 2.854 122.364 119.600 -0.149 0.000 3.028 127 M HA 0.373 4.854 4.480 0.001 0.000 0.296 127 M C -0.258 176.040 176.300 -0.004 0.000 1.314 127 M CA -0.348 54.897 55.300 -0.092 0.000 1.383 127 M CB 0.032 32.581 32.600 -0.085 0.000 1.128 127 M HN 0.090 nan 8.290 nan 0.000 0.544 128 E N 2.003 122.197 120.200 -0.010 0.000 2.290 128 E HA 0.267 4.617 4.350 0.001 0.000 0.277 128 E C -1.250 175.364 176.600 0.025 0.000 1.035 128 E CA 0.257 56.666 56.400 0.014 0.000 0.873 128 E CB 0.730 30.427 29.700 -0.005 0.000 1.029 128 E HN 0.549 nan 8.360 nan 0.000 0.419 129 S N 2.829 118.563 115.700 0.056 0.000 2.564 129 S HA 0.471 4.941 4.470 0.001 0.000 0.274 129 S C -1.038 173.592 174.600 0.050 0.000 1.124 129 S CA -0.600 57.632 58.200 0.053 0.000 0.869 129 S CB 1.036 64.281 63.200 0.075 0.000 1.105 129 S HN 0.338 nan 8.310 nan 0.000 0.472 130 V N 2.273 122.203 119.914 0.028 0.000 2.356 130 V HA 0.569 4.689 4.120 0.001 0.000 0.258 130 V C 0.186 176.305 176.094 0.042 0.000 1.065 130 V CA 0.368 62.678 62.300 0.017 0.000 0.935 130 V CB 0.589 32.411 31.823 -0.002 0.000 1.061 130 V HN 1.007 nan 8.190 nan 0.000 0.484 131 D N 3.384 123.825 120.400 0.068 0.000 2.310 131 D HA -0.038 4.602 4.640 0.001 0.000 0.470 131 D C 0.688 177.058 176.300 0.116 0.000 1.038 131 D CA -0.066 53.988 54.000 0.090 0.000 1.012 131 D CB 0.341 41.213 40.800 0.120 0.000 1.458 131 D HN 0.582 nan 8.370 nan 0.000 0.457 132 N N 2.143 120.913 118.700 0.118 0.000 2.691 132 N HA -0.240 4.501 4.740 0.001 0.000 0.257 132 N C -0.290 175.399 175.510 0.299 0.000 0.966 132 N CA 0.995 54.145 53.050 0.166 0.000 0.810 132 N CB -1.037 37.397 38.487 -0.088 0.000 0.932 132 N HN 0.535 nan 8.380 nan 0.000 0.546 133 R N -1.125 119.547 120.500 0.286 0.000 2.357 133 R HA 0.569 4.910 4.340 0.001 0.000 0.296 133 R C -2.611 173.784 176.300 0.158 0.000 1.052 133 R CA -1.564 54.675 56.100 0.232 0.000 0.988 133 R CB 0.940 31.350 30.300 0.184 0.000 1.025 133 R HN -0.058 nan 8.270 nan 0.000 0.469 134 P HA 0.191 nan 4.420 nan 0.000 0.277 134 P C -1.167 175.921 177.300 -0.354 0.000 1.271 134 P CA -0.776 62.034 63.100 -0.483 0.000 0.795 134 P CB 1.111 32.565 31.700 -0.410 0.000 1.101 135 V N 0.613 120.222 119.914 -0.509 0.000 2.775 135 V HA 0.275 4.396 4.120 0.001 0.000 0.295 135 V C -1.468 174.538 176.094 -0.146 0.000 1.226 135 V CA -0.465 61.717 62.300 -0.196 0.000 0.934 135 V CB 0.863 32.448 31.823 -0.397 0.000 1.056 135 V HN 0.605 nan 8.190 nan 0.000 0.436 136 H N 5.680 124.653 119.070 -0.162 0.000 2.594 136 H HA 0.564 5.121 4.556 0.001 0.000 0.304 136 H C -0.416 174.803 175.328 -0.182 0.000 1.068 136 H CA -0.873 55.083 56.048 -0.153 0.000 1.308 136 H CB 1.846 31.505 29.762 -0.173 0.000 1.409 136 H HN 0.462 nan 8.280 nan 0.000 0.460 137 V N 6.185 126.086 119.914 -0.023 0.000 2.432 137 V HA 0.197 4.317 4.120 0.001 0.000 0.275 137 V C 0.187 176.296 176.094 0.025 0.000 1.043 137 V CA -0.404 61.890 62.300 -0.010 0.000 0.925 137 V CB 0.981 32.810 31.823 0.010 0.000 0.985 137 V HN 0.555 nan 8.190 nan 0.000 0.466 138 L N 4.322 125.530 121.223 -0.025 0.000 2.381 138 L HA 0.614 4.954 4.340 0.001 0.000 0.268 138 L C -0.427 176.379 176.870 -0.106 0.000 0.997 138 L CA -0.636 54.140 54.840 -0.107 0.000 0.818 138 L CB 2.064 43.989 42.059 -0.225 0.000 1.310 138 L HN 0.547 nan 8.230 nan 0.000 0.416 139 N N 0.682 119.212 118.700 -0.283 0.000 2.459 139 N HA 0.761 5.501 4.740 0.001 0.000 0.288 139 N C -1.272 174.131 175.510 -0.179 0.000 1.186 139 N CA -0.466 52.426 53.050 -0.264 0.000 0.917 139 N CB 2.080 40.272 38.487 -0.492 0.000 1.219 139 N HN 0.345 nan 8.380 nan 0.000 0.525 140 V N 1.615 121.465 119.914 -0.107 0.000 3.483 140 V HA 0.102 4.222 4.120 0.001 0.000 0.269 140 V C -1.423 174.656 176.094 -0.026 0.000 0.854 140 V CA -0.881 61.386 62.300 -0.056 0.000 1.169 140 V CB 0.597 32.396 31.823 -0.040 0.000 0.867 140 V HN 0.714 nan 8.190 nan 0.000 0.497 141 D N 2.447 122.832 120.400 -0.026 0.000 2.662 141 D HA 0.095 4.735 4.640 0.001 0.000 0.233 141 D C 0.188 176.493 176.300 0.007 0.000 1.129 141 D CA 0.942 54.938 54.000 -0.007 0.000 0.851 141 D CB 1.820 42.616 40.800 -0.005 0.000 1.152 141 D HN 0.484 nan 8.370 nan 0.000 0.507 142 V N 2.897 122.819 119.914 0.013 0.000 2.487 142 V HA 0.314 4.434 4.120 0.001 0.000 0.298 142 V C -0.230 175.877 176.094 0.022 0.000 1.028 142 V CA -0.797 61.515 62.300 0.019 0.000 0.860 142 V CB 1.996 33.834 31.823 0.024 0.000 0.991 142 V HN 0.266 nan 8.190 nan 0.000 0.427 143 V N 5.015 124.941 119.914 0.019 0.000 2.655 143 V HA 0.113 4.233 4.120 0.001 0.000 0.300 143 V C 0.808 176.917 176.094 0.025 0.000 1.044 143 V CA 0.170 62.482 62.300 0.019 0.000 1.095 143 V CB 1.014 32.845 31.823 0.013 0.000 0.952 143 V HN 1.040 nan 8.190 nan 0.000 0.485 144 D N 4.522 124.940 120.400 0.031 0.000 2.542 144 D HA 0.096 4.736 4.640 0.001 0.000 0.242 144 D C 0.013 176.333 176.300 0.033 0.000 1.207 144 D CA 0.364 54.386 54.000 0.038 0.000 1.172 144 D CB -0.629 40.200 40.800 0.049 0.000 1.126 144 D HN 0.841 nan 8.370 nan 0.000 0.500 145 N N -1.226 117.490 118.700 0.027 0.000 3.106 145 N HA 0.438 5.178 4.740 0.001 0.000 0.253 145 N C 0.675 176.199 175.510 0.022 0.000 1.506 145 N CA -0.406 52.659 53.050 0.025 0.000 0.876 145 N CB 0.393 38.890 38.487 0.017 0.000 1.452 145 N HN -0.136 nan 8.380 nan 0.000 0.542 146 A N 0.224 123.057 122.820 0.021 0.000 1.870 146 A HA -0.312 4.008 4.320 0.001 0.000 0.219 146 A C 1.879 179.471 177.584 0.013 0.000 1.224 146 A CA 2.532 54.581 52.037 0.020 0.000 0.650 146 A CB -1.410 17.600 19.000 0.016 0.000 0.836 146 A HN 0.911 nan 8.150 nan 0.000 0.454 147 E N -0.828 119.376 120.200 0.007 0.000 2.106 147 E HA -0.223 4.128 4.350 0.001 0.000 0.192 147 E C 1.612 178.219 176.600 0.012 0.000 0.984 147 E CA 1.447 57.850 56.400 0.005 0.000 0.806 147 E CB -0.227 29.471 29.700 -0.004 0.000 0.750 147 E HN 0.624 nan 8.360 nan 0.000 0.458 148 D N -0.494 119.914 120.400 0.013 0.000 2.149 148 D HA -0.025 4.615 4.640 0.001 0.000 0.201 148 D C 1.842 178.157 176.300 0.024 0.000 0.972 148 D CA 1.348 55.358 54.000 0.018 0.000 0.835 148 D CB -0.055 40.754 40.800 0.015 0.000 0.966 148 D HN 0.319 nan 8.370 nan 0.000 0.476 149 A N 0.202 123.034 122.820 0.020 0.000 1.940 149 A HA -0.162 4.158 4.320 0.001 0.000 0.219 149 A C 2.044 179.630 177.584 0.002 0.000 1.176 149 A CA 1.081 53.127 52.037 0.015 0.000 0.631 149 A CB -0.789 18.219 19.000 0.014 0.000 0.814 149 A HN 0.344 nan 8.150 nan 0.000 0.446 150 L N -1.338 119.887 121.223 0.003 0.000 2.017 150 L HA -0.154 4.186 4.340 0.001 0.000 0.208 150 L C 2.396 179.315 176.870 0.082 0.000 1.073 150 L CA 2.170 57.004 54.840 -0.010 0.000 0.745 150 L CB -0.498 41.569 42.059 0.014 0.000 0.894 150 L HN 0.334 nan 8.230 nan 0.000 0.432 151 M N -0.233 119.430 119.600 0.105 0.000 2.067 151 M HA -0.107 4.374 4.480 0.001 0.000 0.260 151 M C 2.278 178.659 176.300 0.134 0.000 1.069 151 M CA 1.859 57.238 55.300 0.132 0.000 1.117 151 M CB -1.966 30.661 32.600 0.046 0.000 1.334 151 M HN 0.403 nan 8.290 nan 0.000 0.407 152 G N -0.373 108.472 108.800 0.074 0.000 2.606 152 G HA2 -0.274 3.686 3.960 0.001 0.000 0.221 152 G HA3 -0.274 3.686 3.960 0.001 0.000 0.221 152 G C 1.514 176.454 174.900 0.066 0.000 1.152 152 G CA 1.843 46.980 45.100 0.062 0.000 0.765 152 G HN 0.627 nan 8.290 nan 0.000 0.595 153 A N -0.478 122.350 122.820 0.013 0.000 2.014 153 A HA 0.303 4.623 4.320 0.001 0.000 0.218 153 A C 2.140 179.733 177.584 0.015 0.000 1.163 153 A CA 1.097 53.123 52.037 -0.018 0.000 0.652 153 A CB -0.351 18.566 19.000 -0.138 0.000 0.808 153 A HN 0.301 nan 8.150 nan 0.000 0.449 154 F N -0.174 119.746 119.950 -0.050 0.000 2.113 154 F HA -0.132 4.396 4.527 0.001 0.000 0.297 154 F C 2.461 178.350 175.800 0.148 0.000 1.103 154 F CA 1.707 59.748 58.000 0.068 0.000 1.248 154 F CB -0.488 38.504 39.000 -0.014 0.000 0.999 154 F HN 0.028 nan 8.300 nan 0.000 0.475 155 V N 0.351 120.447 119.914 0.302 0.000 2.255 155 V HA -0.322 3.799 4.120 0.001 0.000 0.247 155 V C 2.277 178.511 176.094 0.234 0.000 1.051 155 V CA 1.970 64.430 62.300 0.268 0.000 1.018 155 V CB -0.735 31.206 31.823 0.197 0.000 0.641 155 V HN 0.254 nan 8.190 nan 0.000 0.445 156 I N 0.180 120.826 120.570 0.126 0.000 2.151 156 I HA -0.287 3.883 4.170 0.001 0.000 0.243 156 I C 2.548 178.680 176.117 0.025 0.000 1.080 156 I CA 2.170 63.485 61.300 0.026 0.000 1.339 156 I CB -0.594 37.403 38.000 -0.004 0.000 1.039 156 I HN 0.321 nan 8.210 nan 0.000 0.409 157 T N -0.614 114.019 114.554 0.131 0.000 2.821 157 T HA -0.188 4.163 4.350 0.001 0.000 0.267 157 T C 1.534 176.307 174.700 0.123 0.000 1.046 157 T CA 1.435 63.600 62.100 0.108 0.000 1.139 157 T CB -0.322 68.675 68.868 0.215 0.000 0.871 157 T HN 0.379 nan 8.240 nan 0.000 0.454 158 D N 1.244 121.784 120.400 0.234 0.000 2.156 158 D HA -0.174 4.466 4.640 0.001 0.000 0.190 158 D C 2.099 178.549 176.300 0.250 0.000 0.998 158 D CA 1.504 55.679 54.000 0.292 0.000 0.842 158 D CB -0.472 40.569 40.800 0.401 0.000 0.974 158 D HN 0.265 nan 8.370 nan 0.000 0.447 159 M N -0.510 119.181 119.600 0.150 0.000 2.471 159 M HA -0.294 4.186 4.480 0.001 0.000 0.260 159 M C 2.164 178.336 176.300 -0.214 0.000 1.065 159 M CA 2.009 57.115 55.300 -0.323 0.000 1.075 159 M CB -0.359 31.845 32.600 -0.661 0.000 1.258 159 M HN 0.128 nan 8.290 nan 0.000 0.457 160 I N 0.907 121.332 120.570 -0.243 0.000 2.502 160 I HA -0.269 3.901 4.170 0.001 0.000 0.258 160 I C 1.991 177.978 176.117 -0.217 0.000 1.172 160 I CA 1.406 62.507 61.300 -0.332 0.000 1.430 160 I CB -0.997 36.655 38.000 -0.579 0.000 1.086 160 I HN 0.474 nan 8.210 nan 0.000 0.440 161 N N -0.242 118.446 118.700 -0.021 0.000 2.409 161 N HA -0.129 4.611 4.740 0.001 0.000 0.179 161 N C 1.773 177.351 175.510 0.115 0.000 1.032 161 N CA 0.693 53.837 53.050 0.155 0.000 0.898 161 N CB -0.075 38.535 38.487 0.204 0.000 0.971 161 N HN 0.390 nan 8.380 nan 0.000 0.441 162 M N -0.235 119.406 119.600 0.069 0.000 2.073 162 M HA -0.053 4.427 4.480 0.001 0.000 0.259 162 M C 1.633 177.950 176.300 0.029 0.000 1.079 162 M CA 1.379 56.721 55.300 0.071 0.000 1.131 162 M CB -0.082 32.578 32.600 0.101 0.000 1.316 162 M HN 0.064 nan 8.290 nan 0.000 0.415 163 M N 0.306 119.886 119.600 -0.033 0.000 2.426 163 M HA -0.147 4.334 4.480 0.001 0.000 0.261 163 M C 2.124 178.411 176.300 -0.021 0.000 1.068 163 M CA 1.473 56.738 55.300 -0.058 0.000 1.066 163 M CB -1.062 31.454 32.600 -0.140 0.000 1.399 163 M HN 0.565 nan 8.290 nan 0.000 0.449 164 A N 0.971 123.809 122.820 0.030 0.000 1.970 164 A HA -0.080 4.240 4.320 0.001 0.000 0.216 164 A C 2.126 179.750 177.584 0.068 0.000 1.170 164 A CA 1.170 53.260 52.037 0.088 0.000 0.645 164 A CB -0.298 18.841 19.000 0.232 0.000 0.816 164 A HN 0.442 nan 8.150 nan 0.000 0.447 165 K N 0.541 120.978 120.400 0.062 0.000 2.432 165 K HA 0.031 4.351 4.320 0.001 0.000 0.196 165 K C 1.287 177.909 176.600 0.037 0.000 1.038 165 K CA 0.513 56.830 56.287 0.049 0.000 0.986 165 K CB -0.029 32.502 32.500 0.052 0.000 0.782 165 K HN 0.454 nan 8.250 nan 0.000 0.485 166 S N -0.058 115.660 115.700 0.031 0.000 2.641 166 S HA 0.003 4.474 4.470 0.001 0.000 0.251 166 S C 1.085 175.700 174.600 0.025 0.000 1.332 166 S CA 0.704 58.919 58.200 0.025 0.000 0.968 166 S CB 0.653 63.862 63.200 0.016 0.000 0.987 166 S HN 0.348 nan 8.310 nan 0.000 0.587 167 T N -2.369 112.200 114.554 0.025 0.000 3.172 167 T HA 0.217 4.567 4.350 0.001 0.000 0.261 167 T C -0.057 174.661 174.700 0.030 0.000 0.854 167 T CA 0.115 62.231 62.100 0.027 0.000 0.848 167 T CB -0.264 68.619 68.868 0.026 0.000 1.267 167 T HN 0.516 nan 8.240 nan 0.000 0.581 168 D N 1.844 122.263 120.400 0.032 0.000 3.008 168 D HA 0.240 4.880 4.640 0.001 0.000 0.312 168 D C 1.586 177.914 176.300 0.046 0.000 1.361 168 D CA -0.659 53.365 54.000 0.040 0.000 0.858 168 D CB -0.008 40.816 40.800 0.040 0.000 1.098 168 D HN 0.058 nan 8.370 nan 0.000 0.482 169 L N 0.645 121.888 121.223 0.033 0.000 2.186 169 L HA -0.263 4.078 4.340 0.001 0.000 0.221 169 L C 0.811 177.724 176.870 0.072 0.000 1.087 169 L CA 2.010 56.859 54.840 0.016 0.000 0.794 169 L CB -0.571 41.469 42.059 -0.031 0.000 0.893 169 L HN 0.167 nan 8.230 nan 0.000 0.442 170 D N -0.991 119.480 120.400 0.118 0.000 2.264 170 D HA -0.101 4.539 4.640 0.001 0.000 0.208 170 D C 2.001 178.383 176.300 0.137 0.000 0.966 170 D CA 0.676 54.793 54.000 0.194 0.000 0.864 170 D CB 0.126 41.015 40.800 0.149 0.000 0.933 170 D HN 0.470 nan 8.370 nan 0.000 0.499 171 N N 0.249 119.003 118.700 0.091 0.000 2.414 171 N HA -0.075 4.665 4.740 0.001 0.000 0.189 171 N C 0.958 176.506 175.510 0.065 0.000 1.039 171 N CA 0.757 53.848 53.050 0.069 0.000 0.889 171 N CB 0.079 38.597 38.487 0.051 0.000 1.085 171 N HN 0.136 nan 8.380 nan 0.000 0.442 172 D N 1.538 121.972 120.400 0.055 0.000 2.315 172 D HA -0.148 4.492 4.640 0.001 0.000 0.211 172 D C 1.787 178.120 176.300 0.057 0.000 0.977 172 D CA 0.210 54.240 54.000 0.049 0.000 0.894 172 D CB -0.495 40.328 40.800 0.039 0.000 0.910 172 D HN 0.227 nan 8.370 nan 0.000 0.490 173 I N 1.583 122.197 120.570 0.075 0.000 2.077 173 I HA -0.341 3.830 4.170 0.001 0.000 0.231 173 I C 1.568 177.751 176.117 0.110 0.000 1.011 173 I CA 1.933 63.291 61.300 0.095 0.000 1.304 173 I CB -0.379 37.742 38.000 0.201 0.000 1.019 173 I HN -0.085 nan 8.210 nan 0.000 0.388 174 D N -0.412 120.064 120.400 0.127 0.000 2.311 174 D HA -0.212 4.428 4.640 0.001 0.000 0.212 174 D C 1.871 178.217 176.300 0.076 0.000 0.972 174 D CA 1.144 55.207 54.000 0.105 0.000 0.887 174 D CB 0.066 40.891 40.800 0.041 0.000 0.915 174 D HN 0.487 nan 8.370 nan 0.000 0.497 175 E N 1.132 121.372 120.200 0.067 0.000 1.998 175 E HA -0.103 4.247 4.350 0.001 0.000 0.195 175 E C 2.323 178.964 176.600 0.068 0.000 0.994 175 E CA 0.653 57.088 56.400 0.058 0.000 0.835 175 E CB -0.651 29.079 29.700 0.050 0.000 0.786 175 E HN 0.126 nan 8.360 nan 0.000 0.467 176 L N 0.405 121.667 121.223 0.065 0.000 2.082 176 L HA -0.302 4.039 4.340 0.001 0.000 0.223 176 L C 2.682 179.614 176.870 0.103 0.000 1.086 176 L CA 1.818 56.704 54.840 0.076 0.000 0.793 176 L CB -0.696 41.385 42.059 0.036 0.000 0.896 176 L HN 0.323 nan 8.230 nan 0.000 0.441 177 I N -1.035 119.577 120.570 0.070 0.000 2.264 177 I HA -0.332 3.838 4.170 0.001 0.000 0.248 177 I C 2.658 178.851 176.117 0.128 0.000 1.111 177 I CA 1.234 62.578 61.300 0.074 0.000 1.382 177 I CB -0.273 37.774 38.000 0.077 0.000 1.060 177 I HN 0.318 nan 8.210 nan 0.000 0.418 178 Q N 1.262 121.125 119.800 0.104 0.000 2.030 178 Q HA -0.242 4.099 4.340 0.001 0.000 0.204 178 Q C 2.004 178.065 176.000 0.101 0.000 0.986 178 Q CA 1.788 57.645 55.803 0.090 0.000 0.843 178 Q CB -0.076 28.700 28.738 0.063 0.000 0.904 178 Q HN 0.459 nan 8.270 nan 0.000 0.420 179 E N -1.155 119.112 120.200 0.111 0.000 2.331 179 E HA -0.187 4.164 4.350 0.001 0.000 0.199 179 E C 1.320 177.977 176.600 0.094 0.000 1.008 179 E CA 0.725 57.180 56.400 0.091 0.000 0.843 179 E CB -0.059 29.702 29.700 0.102 0.000 0.761 179 E HN 0.354 nan 8.360 nan 0.000 0.507 180 F N 1.180 121.135 119.950 0.007 0.000 2.453 180 F HA 0.080 4.608 4.527 0.001 0.000 0.284 180 F C 1.558 177.359 175.800 0.000 0.000 1.065 180 F CA 0.461 58.464 58.000 0.004 0.000 1.411 180 F CB 0.436 39.436 39.000 0.001 0.000 1.131 180 F HN -0.201 nan 8.300 nan 0.000 0.582 181 E N 0.126 120.476 120.200 0.250 0.000 2.472 181 E HA -0.147 4.203 4.350 0.001 0.000 0.200 181 E C 1.498 178.120 176.600 0.037 0.000 1.046 181 E CA 0.776 57.260 56.400 0.140 0.000 0.871 181 E CB -0.058 29.707 29.700 0.108 0.000 0.806 181 E HN 0.442 nan 8.360 nan 0.000 0.533 182 E N 1.761 121.969 120.200 0.014 0.000 2.013 182 E HA -0.071 4.279 4.350 0.001 0.000 0.194 182 E C 1.862 178.417 176.600 -0.076 0.000 0.973 182 E CA 0.842 57.229 56.400 -0.022 0.000 0.842 182 E CB -0.096 29.600 29.700 -0.007 0.000 0.801 182 E HN 0.006 nan 8.360 nan 0.000 0.476 183 R N -0.551 119.873 120.500 -0.127 0.000 2.276 183 R HA -0.144 4.196 4.340 0.001 0.000 0.243 183 R C 1.648 177.818 176.300 -0.216 0.000 1.161 183 R CA 1.314 57.307 56.100 -0.178 0.000 1.007 183 R CB 0.089 30.242 30.300 -0.244 0.000 0.867 183 R HN 0.078 nan 8.270 nan 0.000 0.472 184 R N -0.798 119.566 120.500 -0.227 0.000 2.310 184 R HA 0.133 4.473 4.340 0.001 0.000 0.199 184 R C 0.181 176.431 176.300 -0.084 0.000 0.891 184 R CA 0.214 56.194 56.100 -0.199 0.000 1.060 184 R CB 0.594 30.718 30.300 -0.292 0.000 1.188 184 R HN 0.056 nan 8.270 nan 0.000 0.607 185 K N 0.866 121.236 120.400 -0.050 0.000 3.239 185 K HA -0.109 4.211 4.320 0.001 0.000 0.269 185 K C -0.602 176.000 176.600 0.004 0.000 1.193 185 K CA 0.377 56.652 56.287 -0.019 0.000 0.803 185 K CB -0.885 31.599 32.500 -0.026 0.000 1.320 185 K HN 0.125 nan 8.250 nan 0.000 0.509 186 R N 0.363 120.882 120.500 0.031 0.000 2.574 186 R HA 0.321 4.661 4.340 0.001 0.000 0.288 186 R C -0.269 176.055 176.300 0.041 0.000 1.004 186 R CA -0.905 55.221 56.100 0.043 0.000 0.895 186 R CB 2.203 32.547 30.300 0.074 0.000 1.191 186 R HN -0.067 nan 8.270 nan 0.000 0.444 187 V N 5.054 124.976 119.914 0.013 0.000 2.450 187 V HA 0.051 4.171 4.120 0.001 0.000 0.281 187 V C 0.290 176.367 176.094 -0.028 0.000 1.019 187 V CA 0.305 62.601 62.300 -0.006 0.000 1.062 187 V CB 0.407 32.217 31.823 -0.023 0.000 0.979 187 V HN 0.472 nan 8.190 nan 0.000 0.477 188 I N 6.840 127.394 120.570 -0.027 0.000 2.442 188 I HA 0.315 4.485 4.170 0.001 0.000 0.279 188 I C 0.328 176.379 176.117 -0.110 0.000 1.081 188 I CA -0.798 60.460 61.300 -0.070 0.000 1.197 188 I CB 0.698 38.677 38.000 -0.035 0.000 1.394 188 I HN 0.450 nan 8.210 nan 0.000 0.488 189 L N 5.020 126.102 121.223 -0.236 0.000 2.536 189 L HA 0.008 4.348 4.340 0.001 0.000 0.294 189 L C 0.258 177.028 176.870 -0.167 0.000 1.257 189 L CA 0.760 55.412 54.840 -0.314 0.000 0.850 189 L CB -0.094 41.519 42.059 -0.743 0.000 1.105 189 L HN 0.482 nan 8.230 nan 0.000 0.517 190 H N 1.356 120.402 119.070 -0.040 0.000 2.966 190 H HA 0.502 5.059 4.556 0.001 0.000 0.347 190 H C -1.490 173.943 175.328 0.174 0.000 1.048 190 H CA -0.687 55.408 56.048 0.079 0.000 1.295 190 H CB 1.846 31.625 29.762 0.029 0.000 1.744 190 H HN 0.572 nan 8.280 nan 0.000 0.513 191 S N 2.689 118.866 115.700 0.796 0.000 2.634 191 S HA 0.674 5.145 4.470 0.001 0.000 0.296 191 S C -0.690 174.135 174.600 0.376 0.000 1.104 191 S CA -0.620 57.829 58.200 0.415 0.000 0.920 191 S CB 1.932 65.234 63.200 0.170 0.000 1.111 191 S HN 0.447 nan 8.310 nan 0.000 0.493 192 V N 1.503 121.465 119.914 0.081 0.000 2.628 192 V HA 0.748 4.869 4.120 0.001 0.000 0.306 192 V C -0.810 175.164 176.094 -0.200 0.000 1.045 192 V CA -0.726 61.514 62.300 -0.099 0.000 0.905 192 V CB 1.317 33.041 31.823 -0.164 0.000 0.997 192 V HN 0.623 nan 8.190 nan 0.000 0.436 193 L N 2.742 123.678 121.223 -0.478 0.000 2.600 193 L HA 0.719 5.059 4.340 0.001 0.000 0.257 193 L C -1.417 174.974 176.870 -0.799 0.000 1.048 193 L CA -0.336 54.272 54.840 -0.387 0.000 0.869 193 L CB 2.498 44.431 42.059 -0.211 0.000 1.482 193 L HN 0.704 nan 8.230 nan 0.000 0.408 194 F N -0.456 119.379 119.950 -0.191 0.000 2.613 194 F HA 0.609 5.137 4.527 0.001 0.000 0.314 194 F C -0.426 175.300 175.800 -0.123 0.000 1.075 194 F CA -0.557 57.338 58.000 -0.175 0.000 0.945 194 F CB 1.827 40.786 39.000 -0.068 0.000 1.310 194 F HN 0.154 nan 8.300 nan 0.000 0.467 195 Y N 0.000 120.431 120.300 0.218 0.000 2.660 195 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 195 Y CA 0.000 58.169 58.100 0.115 0.000 1.940 195 Y CB 0.000 38.501 38.460 0.069 0.000 1.050 195 Y HN 0.000 nan 8.280 nan 0.000 0.758