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 2whd_1_A DATA FIRST_RESID 6 DATA SEQUENCE AAPLRTRVCI IGSGPAAHTA AIYAARAELK PVLFEGWMAN DIAAGGQLTT DATA SEQUENCE TTDVENFPGF PTGIMGIDLM DNCRAQSVRF GTNILSETVT EVDFSARPFR DATA SEQUENCE VTSDSTTVLA DTVVVATGAV ARRLYFSGSD TYWNRGISAC AVCDGAAPIF DATA SEQUENCE RNKPIAVIGG GDSAMEEGNF LTKYGSQVYI IHRRNTFRAS KIMQARALSN DATA SEQUENCE PKIQVVWDSE VVEAYGGAGG GPLAGVKVKN LVTGEVSDLQ VSGLFFAIGH DATA SEQUENCE EPATKFLNGQ LELHADGYVA TKPGSTHTSV EGVFAAGDVQ DKKYRQAITA DATA SEQUENCE AGSGCMAALD AEHYLQEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.596 177.584 0.020 0.000 1.274 6 A CA 0.000 52.048 52.037 0.019 0.000 0.836 6 A CB 0.000 19.008 19.000 0.013 0.000 0.831 7 A N 1.830 124.663 122.820 0.021 0.000 3.056 7 A HA 0.663 4.983 4.320 -0.001 0.000 0.328 7 A C -2.688 174.914 177.584 0.030 0.000 1.233 7 A CA -1.112 50.938 52.037 0.021 0.000 0.965 7 A CB -0.583 18.427 19.000 0.015 0.000 1.123 7 A HN 0.178 nan 8.150 nan 0.000 0.502 8 P HA 0.431 nan 4.420 nan 0.000 0.281 8 P C -0.541 176.788 177.300 0.049 0.000 1.252 8 P CA -0.447 62.684 63.100 0.051 0.000 0.778 8 P CB 0.793 32.526 31.700 0.055 0.000 0.895 9 L N 3.826 125.082 121.223 0.055 0.000 2.416 9 L HA 0.226 4.566 4.340 -0.001 0.000 0.272 9 L C 1.113 178.020 176.870 0.063 0.000 1.161 9 L CA 0.632 55.500 54.840 0.047 0.000 0.845 9 L CB -0.229 41.850 42.059 0.033 0.000 1.119 9 L HN 0.290 nan 8.230 nan 0.000 0.464 10 R N 1.145 121.677 120.500 0.053 0.000 2.445 10 R HA 0.714 5.053 4.340 -0.001 0.000 0.308 10 R C -0.419 175.919 176.300 0.063 0.000 0.961 10 R CA -0.566 55.570 56.100 0.061 0.000 0.862 10 R CB 1.945 32.273 30.300 0.047 0.000 1.144 10 R HN 0.638 nan 8.270 nan 0.000 0.447 11 T N 0.355 114.959 114.554 0.082 0.000 2.894 11 T HA 0.249 4.599 4.350 -0.001 0.000 0.309 11 T C 0.578 175.338 174.700 0.101 0.000 1.208 11 T CA -0.810 61.341 62.100 0.084 0.000 1.016 11 T CB 1.259 70.179 68.868 0.088 0.000 1.192 11 T HN 0.490 nan 8.240 nan 0.000 0.491 12 R N 1.580 122.137 120.500 0.094 0.000 2.115 12 R HA 0.123 4.463 4.340 -0.001 0.000 0.230 12 R C 0.408 176.796 176.300 0.148 0.000 1.111 12 R CA 0.767 56.934 56.100 0.111 0.000 0.976 12 R CB -0.604 29.751 30.300 0.091 0.000 0.870 12 R HN 0.435 nan 8.270 nan 0.000 0.445 13 V N 0.560 120.557 119.914 0.138 0.000 2.524 13 V HA 0.176 4.295 4.120 -0.001 0.000 0.297 13 V C -0.736 175.450 176.094 0.154 0.000 1.035 13 V CA -1.221 61.171 62.300 0.152 0.000 0.867 13 V CB 2.228 34.124 31.823 0.121 0.000 1.004 13 V HN 0.178 nan 8.190 nan 0.000 0.426 14 C N 7.321 126.735 119.300 0.190 0.000 2.281 14 C HA 0.743 5.202 4.460 -0.001 0.000 0.325 14 C C -0.120 174.995 174.990 0.209 0.000 1.282 14 C CA -0.391 58.756 59.018 0.215 0.000 1.640 14 C CB -0.649 27.261 27.740 0.284 0.000 2.288 14 C HN 0.807 nan 8.230 nan 0.000 0.507 15 I N 7.227 127.912 120.570 0.192 0.000 2.354 15 I HA 0.435 4.604 4.170 -0.001 0.000 0.292 15 I C -0.209 176.028 176.117 0.199 0.000 0.989 15 I CA -0.251 61.144 61.300 0.158 0.000 1.188 15 I CB 1.299 39.353 38.000 0.089 0.000 1.342 15 I HN 0.493 nan 8.210 nan 0.000 0.457 16 I N 5.829 126.497 120.570 0.164 0.000 2.330 16 I HA 0.721 4.891 4.170 -0.001 0.000 0.289 16 I C 0.508 176.655 176.117 0.051 0.000 1.001 16 I CA -0.267 61.104 61.300 0.118 0.000 1.193 16 I CB 1.222 39.271 38.000 0.082 0.000 1.345 16 I HN 0.837 nan 8.210 nan 0.000 0.461 17 G N 4.149 112.963 108.800 0.023 0.000 2.423 17 G HA2 0.018 3.977 3.960 -0.001 0.000 0.684 17 G HA3 0.018 3.977 3.960 -0.001 0.000 0.684 17 G C -0.296 174.578 174.900 -0.042 0.000 1.309 17 G CA -0.206 44.889 45.100 -0.007 0.000 0.950 17 G HN 0.776 nan 8.290 nan 0.000 0.587 18 S N -1.053 114.628 115.700 -0.032 0.000 3.093 18 S HA 0.619 5.088 4.470 -0.001 0.000 0.251 18 S C 0.912 175.569 174.600 0.095 0.000 0.905 18 S CA 0.855 59.020 58.200 -0.059 0.000 1.124 18 S CB 0.346 63.578 63.200 0.053 0.000 1.124 18 S HN 2.062 nan 8.310 nan 0.000 0.574 19 G N 2.283 111.130 108.800 0.079 0.000 2.543 19 G HA2 0.557 4.517 3.960 -0.001 0.000 0.267 19 G HA3 0.557 4.517 3.960 -0.001 0.000 0.267 19 G C -1.783 173.224 174.900 0.178 0.000 1.406 19 G CA -1.722 43.455 45.100 0.128 0.000 1.048 19 G HN 0.145 nan 8.290 nan 0.000 0.548 20 P HA -0.095 nan 4.420 nan 0.000 0.216 20 P C 1.966 179.375 177.300 0.182 0.000 1.150 20 P CA 2.191 65.398 63.100 0.178 0.000 0.837 20 P CB 0.042 31.854 31.700 0.188 0.000 0.786 21 A N 0.208 123.111 122.820 0.138 0.000 1.841 21 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 21 A C 2.400 180.041 177.584 0.094 0.000 1.195 21 A CA 2.284 54.388 52.037 0.112 0.000 0.611 21 A CB -1.660 17.396 19.000 0.094 0.000 0.835 21 A HN 0.183 nan 8.150 nan 0.000 0.443 22 A N -1.019 121.833 122.820 0.054 0.000 1.873 22 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 22 A C 2.120 179.687 177.584 -0.029 0.000 1.193 22 A CA 1.882 53.908 52.037 -0.018 0.000 0.629 22 A CB -1.079 17.855 19.000 -0.111 0.000 0.826 22 A HN 0.677 nan 8.150 nan 0.000 0.447 23 H N -0.628 118.502 119.070 0.101 0.000 2.389 23 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 23 H C 2.344 177.757 175.328 0.142 0.000 1.081 23 H CA 1.876 57.989 56.048 0.108 0.000 1.345 23 H CB -0.590 29.224 29.762 0.087 0.000 1.393 23 H HN 0.485 nan 8.280 nan 0.000 0.520 24 T N 0.896 115.607 114.554 0.261 0.000 2.788 24 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 24 T C 2.313 177.171 174.700 0.263 0.000 1.044 24 T CA 1.061 63.324 62.100 0.271 0.000 1.139 24 T CB -0.325 68.686 68.868 0.237 0.000 0.867 24 T HN 0.425 nan 8.240 nan 0.000 0.454 25 A N 1.592 124.511 122.820 0.166 0.000 1.883 25 A HA 0.099 4.419 4.320 -0.001 0.000 0.217 25 A C 2.667 180.343 177.584 0.153 0.000 1.186 25 A CA 1.917 54.031 52.037 0.128 0.000 0.624 25 A CB -1.182 17.861 19.000 0.073 0.000 0.822 25 A HN 0.509 nan 8.150 nan 0.000 0.444 26 A N 0.044 122.949 122.820 0.142 0.000 1.883 26 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 26 A C 2.132 179.816 177.584 0.166 0.000 1.186 26 A CA 1.598 53.721 52.037 0.143 0.000 0.624 26 A CB -0.692 18.396 19.000 0.145 0.000 0.822 26 A HN 0.514 nan 8.150 nan 0.000 0.444 27 I N -2.051 118.638 120.570 0.198 0.000 2.151 27 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 27 I C 2.463 178.546 176.117 -0.057 0.000 1.080 27 I CA 1.809 63.182 61.300 0.122 0.000 1.339 27 I CB -0.521 37.560 38.000 0.135 0.000 1.039 27 I HN 0.403 nan 8.210 nan 0.000 0.409 28 Y N 0.606 120.902 120.300 -0.008 0.000 2.200 28 Y HA -0.171 4.378 4.550 -0.001 0.000 0.290 28 Y C 2.627 178.506 175.900 -0.034 0.000 1.137 28 Y CA 1.356 59.428 58.100 -0.045 0.000 1.163 28 Y CB -0.702 37.741 38.460 -0.029 0.000 0.988 28 Y HN 0.109 nan 8.280 nan 0.000 0.518 29 A N 0.095 123.002 122.820 0.145 0.000 1.858 29 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 29 A C 2.451 180.071 177.584 0.059 0.000 1.190 29 A CA 1.985 54.076 52.037 0.092 0.000 0.617 29 A CB -1.361 17.693 19.000 0.090 0.000 0.827 29 A HN 0.400 nan 8.150 nan 0.000 0.443 30 A N -0.191 122.668 122.820 0.064 0.000 1.883 30 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 30 A C 2.228 179.815 177.584 0.005 0.000 1.186 30 A CA 1.646 53.724 52.037 0.068 0.000 0.624 30 A CB -0.528 18.556 19.000 0.140 0.000 0.822 30 A HN 0.552 nan 8.150 nan 0.000 0.444 31 R N -0.608 119.815 120.500 -0.128 0.000 2.193 31 R HA -0.023 4.316 4.340 -0.001 0.000 0.229 31 R C 1.843 178.069 176.300 -0.123 0.000 1.110 31 R CA 0.919 56.866 56.100 -0.255 0.000 0.988 31 R CB -0.357 29.607 30.300 -0.560 0.000 0.871 31 R HN 0.480 nan 8.270 nan 0.000 0.458 32 A N 0.913 123.701 122.820 -0.053 0.000 2.302 32 A HA 0.015 4.335 4.320 -0.001 0.000 0.219 32 A C -0.017 177.572 177.584 0.009 0.000 1.243 32 A CA 0.003 52.035 52.037 -0.008 0.000 0.856 32 A CB -0.173 18.844 19.000 0.029 0.000 0.893 32 A HN 0.371 nan 8.150 nan 0.000 0.491 33 E N -1.791 118.415 120.200 0.010 0.000 2.513 33 E HA -0.203 4.147 4.350 -0.001 0.000 0.257 33 E C 0.254 176.875 176.600 0.035 0.000 1.098 33 E CA 0.501 56.917 56.400 0.026 0.000 0.752 33 E CB -1.784 27.928 29.700 0.020 0.000 1.324 33 E HN 0.692 nan 8.360 nan 0.000 0.403 34 L N -0.136 121.113 121.223 0.043 0.000 2.607 34 L HA 0.135 4.475 4.340 -0.001 0.000 0.228 34 L C 0.679 177.583 176.870 0.057 0.000 1.123 34 L CA -0.071 54.801 54.840 0.052 0.000 0.890 34 L CB 0.078 42.174 42.059 0.062 0.000 1.103 34 L HN 0.110 nan 8.230 nan 0.000 0.468 35 K N 0.853 121.286 120.400 0.056 0.000 3.974 35 K HA -0.139 4.181 4.320 -0.001 0.000 0.280 35 K C -2.347 174.289 176.600 0.058 0.000 0.949 35 K CA -0.182 56.138 56.287 0.055 0.000 0.817 35 K CB -1.125 31.402 32.500 0.045 0.000 1.535 35 K HN 0.191 nan 8.250 nan 0.000 0.444 36 P HA 0.135 nan 4.420 nan 0.000 0.278 36 P C -0.152 177.177 177.300 0.047 0.000 1.238 36 P CA -0.359 62.783 63.100 0.070 0.000 0.794 36 P CB 1.115 32.863 31.700 0.080 0.000 0.955 37 V N 4.585 124.524 119.914 0.042 0.000 2.370 37 V HA 0.308 4.427 4.120 -0.001 0.000 0.279 37 V C 0.466 176.551 176.094 -0.015 0.000 1.029 37 V CA -0.556 61.732 62.300 -0.021 0.000 0.870 37 V CB 1.102 32.899 31.823 -0.044 0.000 0.984 37 V HN 0.462 nan 8.190 nan 0.000 0.451 38 L N 5.384 126.567 121.223 -0.067 0.000 2.322 38 L HA 0.638 4.978 4.340 -0.001 0.000 0.281 38 L C -1.163 175.647 176.870 -0.101 0.000 1.014 38 L CA -0.402 54.426 54.840 -0.020 0.000 0.815 38 L CB 1.382 43.428 42.059 -0.022 0.000 1.247 38 L HN 0.501 nan 8.230 nan 0.000 0.421 39 F N 3.640 123.590 119.950 -0.000 0.000 2.375 39 F HA 0.189 4.715 4.527 -0.000 0.000 0.362 39 F C 1.309 177.096 175.800 -0.022 0.000 1.129 39 F CA -0.302 57.695 58.000 -0.005 0.000 1.154 39 F CB 1.082 40.069 39.000 -0.020 0.000 1.205 39 F HN 0.619 nan 8.300 nan 0.000 0.513 40 E N 2.492 122.775 120.200 0.138 0.000 2.489 40 E HA 0.359 4.709 4.350 -0.001 0.000 0.193 40 E C 0.861 177.525 176.600 0.106 0.000 1.057 40 E CA 0.296 56.753 56.400 0.096 0.000 0.866 40 E CB 0.184 29.950 29.700 0.110 0.000 0.916 40 E HN 0.707 nan 8.360 nan 0.000 0.500 41 G N 1.276 110.165 108.800 0.148 0.000 2.758 41 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.686 41 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.686 41 G C -1.173 173.861 174.900 0.223 0.000 1.389 41 G CA -0.238 44.940 45.100 0.129 0.000 0.845 41 G HN 0.353 nan 8.290 nan 0.000 0.572 42 W N 3.349 124.654 121.300 0.008 0.000 2.394 42 W HA 0.492 5.151 4.660 -0.001 0.000 0.312 42 W C 0.696 177.209 176.519 -0.010 0.000 0.981 42 W CA -0.908 56.439 57.345 0.004 0.000 1.519 42 W CB -0.095 29.368 29.460 0.006 0.000 1.304 42 W HN 0.941 nan 8.180 nan 0.000 0.412 43 M N 3.363 122.723 119.600 -0.399 0.000 2.333 43 M HA -0.279 4.201 4.480 -0.001 0.000 0.199 43 M C 0.718 176.925 176.300 -0.155 0.000 0.376 43 M CA 1.099 56.197 55.300 -0.336 0.000 0.440 43 M CB -1.683 30.626 32.600 -0.484 0.000 1.506 43 M HN 0.432 nan 8.290 nan 0.000 0.889 44 A N 1.152 123.927 122.820 -0.076 0.000 2.566 44 A HA 0.301 4.620 4.320 -0.001 0.000 0.245 44 A C 1.242 178.784 177.584 -0.070 0.000 1.056 44 A CA 0.863 52.865 52.037 -0.058 0.000 0.757 44 A CB -0.014 18.947 19.000 -0.066 0.000 0.979 44 A HN 0.801 nan 8.150 nan 0.000 0.508 45 N N 0.647 119.309 118.700 -0.063 0.000 2.850 45 N HA -0.167 4.573 4.740 -0.001 0.000 0.249 45 N C -0.262 175.212 175.510 -0.061 0.000 1.060 45 N CA 1.632 54.651 53.050 -0.053 0.000 0.825 45 N CB -1.168 37.294 38.487 -0.042 0.000 1.132 45 N HN 0.804 nan 8.380 nan 0.000 0.564 46 D N -1.473 118.878 120.400 -0.081 0.000 2.870 46 D HA -0.182 4.458 4.640 -0.001 0.000 0.228 46 D C -0.485 175.758 176.300 -0.094 0.000 1.147 46 D CA 1.214 55.155 54.000 -0.098 0.000 0.757 46 D CB -0.936 39.811 40.800 -0.090 0.000 1.091 46 D HN 0.479 nan 8.370 nan 0.000 0.429 47 I N -0.015 120.501 120.570 -0.090 0.000 2.498 47 I HA 0.528 4.698 4.170 -0.001 0.000 0.290 47 I C 0.894 176.952 176.117 -0.098 0.000 1.032 47 I CA -1.140 60.116 61.300 -0.074 0.000 1.073 47 I CB 1.571 39.550 38.000 -0.036 0.000 1.251 47 I HN 0.017 nan 8.210 nan 0.000 0.426 48 A N 4.673 127.429 122.820 -0.106 0.000 2.547 48 A HA 0.446 4.765 4.320 -0.001 0.000 0.233 48 A C 0.774 178.318 177.584 -0.067 0.000 1.067 48 A CA 0.142 52.105 52.037 -0.123 0.000 0.763 48 A CB 0.118 19.054 19.000 -0.106 0.000 1.007 48 A HN 0.951 nan 8.150 nan 0.000 0.506 49 A N 0.589 123.376 122.820 -0.054 0.000 2.561 49 A HA 0.475 4.795 4.320 -0.001 0.000 0.234 49 A C 1.656 179.260 177.584 0.033 0.000 1.055 49 A CA 1.031 53.079 52.037 0.018 0.000 0.756 49 A CB -0.583 18.452 19.000 0.059 0.000 0.986 49 A HN 2.766 nan 8.150 nan 0.000 0.505 50 G N 0.672 109.521 108.800 0.081 0.000 2.339 50 G HA2 0.342 4.302 3.960 -0.001 0.000 0.209 50 G HA3 0.342 4.302 3.960 -0.001 0.000 0.209 50 G C 1.598 176.529 174.900 0.052 0.000 1.015 50 G CA 0.700 45.841 45.100 0.069 0.000 0.635 50 G HN 3.124 nan 8.290 nan 0.000 0.499 51 G N -0.404 108.415 108.800 0.032 0.000 2.660 51 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.215 51 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.215 51 G C 0.525 175.438 174.900 0.022 0.000 1.345 51 G CA 0.841 45.959 45.100 0.031 0.000 0.877 51 G HN 1.032 nan 8.290 nan 0.000 0.549 52 Q N -0.798 119.024 119.800 0.037 0.000 2.135 52 Q HA -0.075 4.265 4.340 -0.001 0.000 0.204 52 Q C 2.826 178.845 176.000 0.032 0.000 0.981 52 Q CA 1.634 57.463 55.803 0.044 0.000 0.856 52 Q CB -0.175 28.604 28.738 0.069 0.000 0.902 52 Q HN 0.432 nan 8.270 nan 0.000 0.425 53 L N 0.676 121.909 121.223 0.017 0.000 2.189 53 L HA -0.199 4.141 4.340 -0.001 0.000 0.214 53 L C 2.569 179.428 176.870 -0.019 0.000 1.097 53 L CA 2.227 57.062 54.840 -0.009 0.000 0.764 53 L CB -1.276 40.756 42.059 -0.045 0.000 0.900 53 L HN 0.428 nan 8.230 nan 0.000 0.436 54 T N -5.061 109.484 114.554 -0.015 0.000 3.007 54 T HA -0.129 4.221 4.350 -0.001 0.000 0.270 54 T C 1.525 176.224 174.700 -0.003 0.000 1.107 54 T CA 1.212 63.300 62.100 -0.021 0.000 1.118 54 T CB -0.734 68.118 68.868 -0.027 0.000 0.889 54 T HN 0.472 nan 8.240 nan 0.000 0.506 55 T N -1.653 112.911 114.554 0.017 0.000 3.144 55 T HA 0.293 4.643 4.350 -0.001 0.000 0.249 55 T C 0.554 175.289 174.700 0.058 0.000 1.089 55 T CA -0.097 62.030 62.100 0.044 0.000 0.989 55 T CB -0.051 68.857 68.868 0.066 0.000 0.992 55 T HN 0.363 nan 8.240 nan 0.000 0.540 56 T N 0.289 114.863 114.554 0.033 0.000 2.887 56 T HA 0.534 4.884 4.350 -0.001 0.000 0.292 56 T C 0.967 175.673 174.700 0.009 0.000 1.087 56 T CA 0.042 62.160 62.100 0.031 0.000 1.009 56 T CB 1.935 70.820 68.868 0.028 0.000 1.203 56 T HN 0.220 nan 8.240 nan 0.000 0.518 57 T N -1.072 113.488 114.554 0.010 0.000 2.969 57 T HA 0.315 4.664 4.350 -0.001 0.000 0.250 57 T C -0.036 174.657 174.700 -0.011 0.000 1.021 57 T CA 0.026 62.126 62.100 0.001 0.000 1.003 57 T CB 0.130 69.006 68.868 0.014 0.000 1.040 57 T HN 0.513 nan 8.240 nan 0.000 0.492 58 D N 0.963 121.358 120.400 -0.008 0.000 2.365 58 D HA 0.386 5.026 4.640 -0.001 0.000 0.235 58 D C -1.514 174.783 176.300 -0.005 0.000 1.368 58 D CA -0.445 53.551 54.000 -0.007 0.000 1.001 58 D CB 1.662 42.467 40.800 0.009 0.000 1.364 58 D HN 0.030 nan 8.370 nan 0.000 0.577 59 V N 4.607 124.506 119.914 -0.024 0.000 2.370 59 V HA 0.371 4.490 4.120 -0.001 0.000 0.279 59 V C 0.720 176.830 176.094 0.027 0.000 1.029 59 V CA -0.405 61.891 62.300 -0.008 0.000 0.870 59 V CB 1.651 33.437 31.823 -0.061 0.000 0.984 59 V HN 0.542 nan 8.190 nan 0.000 0.451 60 E N 3.171 123.408 120.200 0.062 0.000 2.514 60 E HA 0.056 4.405 4.350 -0.001 0.000 0.215 60 E C 0.521 177.189 176.600 0.113 0.000 0.946 60 E CA 0.209 56.660 56.400 0.084 0.000 1.038 60 E CB 0.514 30.253 29.700 0.065 0.000 1.069 60 E HN 0.861 nan 8.360 nan 0.000 0.503 61 N N 0.013 118.786 118.700 0.121 0.000 2.282 61 N HA 0.030 4.770 4.740 -0.001 0.000 0.240 61 N C -0.559 175.040 175.510 0.148 0.000 1.182 61 N CA -0.402 52.714 53.050 0.109 0.000 0.874 61 N CB -0.628 37.900 38.487 0.067 0.000 1.126 61 N HN -0.099 nan 8.380 nan 0.000 0.516 62 F N 3.235 123.230 119.950 0.075 0.000 2.371 62 F HA 0.475 5.001 4.527 -0.001 0.000 0.363 62 F C -2.066 173.863 175.800 0.215 0.000 1.122 62 F CA -2.306 55.760 58.000 0.109 0.000 1.129 62 F CB 1.045 40.078 39.000 0.055 0.000 1.173 62 F HN -0.061 nan 8.300 nan 0.000 0.489 63 P HA 0.210 nan 4.420 nan 0.000 0.267 63 P C 0.350 177.745 177.300 0.159 0.000 1.205 63 P CA 0.688 63.808 63.100 0.033 0.000 0.765 63 P CB 1.123 32.755 31.700 -0.114 0.000 0.828 64 G N 1.785 110.632 108.800 0.078 0.000 2.229 64 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.189 64 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.189 64 G C -0.303 174.315 174.900 -0.471 0.000 1.000 64 G CA -0.599 44.393 45.100 -0.180 0.000 0.663 64 G HN 0.409 nan 8.290 nan 0.000 0.493 65 F N 1.059 121.073 119.950 0.107 0.000 2.564 65 F HA 0.442 4.968 4.527 -0.000 0.000 0.361 65 F C -1.392 174.446 175.800 0.064 0.000 1.161 65 F CA -1.962 56.090 58.000 0.085 0.000 1.198 65 F CB 1.905 40.967 39.000 0.103 0.000 1.424 65 F HN -0.144 nan 8.300 nan 0.000 0.517 66 P HA -0.108 nan 4.420 nan 0.000 0.222 66 P C 1.114 178.474 177.300 0.099 0.000 1.142 66 P CA 1.379 64.531 63.100 0.088 0.000 0.788 66 P CB 0.253 31.979 31.700 0.043 0.000 0.767 67 T N -2.112 112.518 114.554 0.127 0.000 3.040 67 T HA 0.466 4.816 4.350 -0.001 0.000 0.266 67 T C 0.621 175.384 174.700 0.105 0.000 1.005 67 T CA 0.418 62.577 62.100 0.099 0.000 0.906 67 T CB 0.190 69.109 68.868 0.086 0.000 1.082 67 T HN 0.315 nan 8.240 nan 0.000 0.531 68 G N 1.528 110.415 108.800 0.146 0.000 2.757 68 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.638 68 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.638 68 G C -1.010 173.931 174.900 0.069 0.000 1.344 68 G CA -0.359 44.805 45.100 0.107 0.000 0.855 68 G HN 0.583 nan 8.290 nan 0.000 0.537 69 I N -0.645 119.899 120.570 -0.043 0.000 2.785 69 I HA 0.520 4.689 4.170 -0.001 0.000 0.293 69 I C 0.204 176.233 176.117 -0.147 0.000 1.446 69 I CA -1.320 59.895 61.300 -0.141 0.000 1.028 69 I CB 1.618 39.364 38.000 -0.424 0.000 1.349 69 I HN 0.803 nan 8.210 nan 0.000 0.438 70 M N 5.046 124.576 119.600 -0.116 0.000 2.228 70 M HA 0.189 4.668 4.480 -0.001 0.000 0.351 70 M C 1.464 177.680 176.300 -0.140 0.000 1.233 70 M CA 0.669 55.912 55.300 -0.095 0.000 1.129 70 M CB 0.843 33.406 32.600 -0.061 0.000 1.604 70 M HN 0.905 nan 8.290 nan 0.000 0.457 71 G N 2.697 111.428 108.800 -0.114 0.000 2.529 71 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.219 71 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.219 71 G C 1.219 176.043 174.900 -0.127 0.000 1.177 71 G CA 1.090 46.114 45.100 -0.127 0.000 0.773 71 G HN 0.680 nan 8.290 nan 0.000 0.573 72 I N 1.349 121.866 120.570 -0.089 0.000 2.208 72 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 72 I C 2.253 178.310 176.117 -0.100 0.000 1.097 72 I CA 1.575 62.828 61.300 -0.079 0.000 1.363 72 I CB -0.134 37.833 38.000 -0.054 0.000 1.051 72 I HN 0.072 nan 8.210 nan 0.000 0.413 73 D N -0.144 120.189 120.400 -0.112 0.000 2.149 73 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 73 D C 2.083 178.282 176.300 -0.168 0.000 0.972 73 D CA 0.904 54.835 54.000 -0.115 0.000 0.835 73 D CB -0.311 40.430 40.800 -0.098 0.000 0.966 73 D HN 0.185 nan 8.370 nan 0.000 0.476 74 L N 0.538 121.606 121.223 -0.258 0.000 2.046 74 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 74 L C 1.922 178.630 176.870 -0.271 0.000 1.077 74 L CA 1.536 56.153 54.840 -0.371 0.000 0.747 74 L CB -0.433 41.285 42.059 -0.568 0.000 0.896 74 L HN -0.096 nan 8.230 nan 0.000 0.432 75 M N -1.038 118.434 119.600 -0.213 0.000 2.288 75 M HA -0.090 4.390 4.480 -0.001 0.000 0.266 75 M C 1.819 178.013 176.300 -0.177 0.000 1.072 75 M CA 0.938 56.134 55.300 -0.174 0.000 1.132 75 M CB -1.329 31.207 32.600 -0.108 0.000 1.386 75 M HN 0.210 nan 8.290 nan 0.000 0.432 76 D N 0.938 121.256 120.400 -0.136 0.000 2.123 76 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 76 D C 1.725 177.951 176.300 -0.123 0.000 0.992 76 D CA 1.088 55.020 54.000 -0.114 0.000 0.833 76 D CB -0.294 40.459 40.800 -0.079 0.000 0.954 76 D HN 0.285 nan 8.370 nan 0.000 0.455 77 N N -0.101 118.530 118.700 -0.115 0.000 2.106 77 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 77 N C 1.974 177.424 175.510 -0.099 0.000 1.029 77 N CA 0.626 53.630 53.050 -0.077 0.000 0.848 77 N CB -0.798 37.672 38.487 -0.028 0.000 1.007 77 N HN 0.227 nan 8.380 nan 0.000 0.423 78 C N 0.751 119.957 119.300 -0.157 0.000 2.413 78 C HA -0.047 4.413 4.460 -0.001 0.000 0.276 78 C C 2.724 177.508 174.990 -0.343 0.000 1.248 78 C CA 0.357 59.267 59.018 -0.179 0.000 1.742 78 C CB -0.890 26.739 27.740 -0.185 0.000 2.017 78 C HN 0.469 nan 8.230 nan 0.000 0.481 79 R N 0.889 121.060 120.500 -0.548 0.000 2.075 79 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 79 R C 2.242 178.457 176.300 -0.142 0.000 1.126 79 R CA 1.637 57.458 56.100 -0.465 0.000 0.963 79 R CB -0.385 29.725 30.300 -0.316 0.000 0.858 79 R HN 0.496 nan 8.270 nan 0.000 0.435 80 A N 0.451 123.200 122.820 -0.119 0.000 1.969 80 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 80 A C 2.018 179.551 177.584 -0.085 0.000 1.169 80 A CA 1.326 53.315 52.037 -0.081 0.000 0.635 80 A CB -0.417 18.539 19.000 -0.073 0.000 0.810 80 A HN 0.509 nan 8.150 nan 0.000 0.445 81 Q N -0.409 119.355 119.800 -0.059 0.000 2.083 81 Q HA -0.109 4.231 4.340 -0.001 0.000 0.198 81 Q C 2.244 178.281 176.000 0.061 0.000 0.969 81 Q CA 1.639 57.430 55.803 -0.020 0.000 0.838 81 Q CB -0.099 28.687 28.738 0.080 0.000 0.900 81 Q HN 0.598 nan 8.270 nan 0.000 0.436 82 S N -0.337 115.436 115.700 0.122 0.000 2.368 82 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 82 S C 1.905 176.582 174.600 0.128 0.000 1.030 82 S CA 1.278 59.603 58.200 0.209 0.000 0.999 82 S CB -0.172 63.220 63.200 0.320 0.000 0.844 82 S HN 0.233 nan 8.310 nan 0.000 0.459 83 V N 1.928 121.869 119.914 0.046 0.000 2.358 83 V HA -0.110 4.009 4.120 -0.001 0.000 0.246 83 V C 2.501 178.563 176.094 -0.054 0.000 1.047 83 V CA 1.568 63.873 62.300 0.009 0.000 1.035 83 V CB -0.608 31.208 31.823 -0.011 0.000 0.658 83 V HN 0.408 nan 8.190 nan 0.000 0.452 84 R N -0.397 120.003 120.500 -0.167 0.000 2.127 84 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 84 R C 1.705 177.770 176.300 -0.392 0.000 1.134 84 R CA 1.828 57.720 56.100 -0.347 0.000 0.975 84 R CB -0.186 29.777 30.300 -0.561 0.000 0.865 84 R HN 0.469 nan 8.270 nan 0.000 0.447 85 F N -0.668 119.286 119.950 0.006 0.000 2.660 85 F HA 0.317 4.843 4.527 -0.001 0.000 0.302 85 F C 1.463 177.269 175.800 0.009 0.000 1.103 85 F CA 0.589 58.590 58.000 0.002 0.000 1.340 85 F CB 0.944 39.940 39.000 -0.007 0.000 1.048 85 F HN 0.321 nan 8.300 nan 0.000 0.551 86 G N -0.390 108.485 108.800 0.125 0.000 2.184 86 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.206 86 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.206 86 G C 0.406 175.351 174.900 0.075 0.000 0.995 86 G CA -0.102 45.050 45.100 0.086 0.000 0.651 86 G HN 0.193 nan 8.290 nan 0.000 0.511 87 T N 1.520 116.131 114.554 0.095 0.000 2.908 87 T HA 0.300 4.650 4.350 -0.001 0.000 0.301 87 T C 0.368 175.092 174.700 0.040 0.000 1.019 87 T CA 0.700 62.847 62.100 0.078 0.000 1.152 87 T CB 0.902 69.835 68.868 0.109 0.000 0.966 87 T HN 0.458 nan 8.240 nan 0.000 0.540 88 N N 3.550 122.259 118.700 0.014 0.000 2.439 88 N HA 0.239 4.979 4.740 -0.001 0.000 0.249 88 N C -0.927 174.551 175.510 -0.053 0.000 1.003 88 N CA -0.541 52.497 53.050 -0.020 0.000 0.942 88 N CB 0.172 38.639 38.487 -0.033 0.000 1.115 88 N HN 0.514 nan 8.380 nan 0.000 0.505 89 I N 4.336 124.883 120.570 -0.040 0.000 2.330 89 I HA 0.251 4.421 4.170 -0.001 0.000 0.289 89 I C -0.114 175.951 176.117 -0.087 0.000 1.001 89 I CA -0.790 60.482 61.300 -0.047 0.000 1.193 89 I CB 1.091 39.110 38.000 0.033 0.000 1.345 89 I HN 0.269 nan 8.210 nan 0.000 0.461 90 L N 5.659 126.769 121.223 -0.189 0.000 2.276 90 L HA 0.312 4.651 4.340 -0.001 0.000 0.286 90 L C 0.685 177.537 176.870 -0.030 0.000 1.061 90 L CA -0.285 54.445 54.840 -0.184 0.000 0.807 90 L CB 1.241 43.030 42.059 -0.450 0.000 1.177 90 L HN 0.548 nan 8.230 nan 0.000 0.429 91 S N 2.770 118.491 115.700 0.035 0.000 3.324 91 S HA 0.181 4.651 4.470 -0.001 0.000 0.229 91 S C -0.145 174.566 174.600 0.184 0.000 1.417 91 S CA -0.309 57.976 58.200 0.142 0.000 1.211 91 S CB -0.628 62.667 63.200 0.159 0.000 1.157 91 S HN 0.567 nan 8.310 nan 0.000 0.491 92 E N 0.434 120.759 120.200 0.209 0.000 2.317 92 E HA 0.337 4.687 4.350 -0.001 0.000 0.270 92 E C -0.874 175.900 176.600 0.289 0.000 0.885 92 E CA -0.820 55.728 56.400 0.246 0.000 0.760 92 E CB 1.422 31.267 29.700 0.241 0.000 1.227 92 E HN 0.012 nan 8.360 nan 0.000 0.434 93 T N 1.291 115.945 114.554 0.168 0.000 2.856 93 T HA 0.220 4.569 4.350 -0.001 0.000 0.292 93 T C 0.011 174.635 174.700 -0.125 0.000 0.980 93 T CA -0.544 61.571 62.100 0.025 0.000 1.091 93 T CB 0.813 69.694 68.868 0.022 0.000 0.936 93 T HN 0.113 nan 8.240 nan 0.000 0.503 94 V N 4.062 123.766 119.914 -0.351 0.000 2.583 94 V HA 0.234 4.353 4.120 -0.001 0.000 0.287 94 V C 1.540 177.448 176.094 -0.311 0.000 1.051 94 V CA 0.045 62.045 62.300 -0.500 0.000 1.010 94 V CB 1.189 32.584 31.823 -0.714 0.000 0.988 94 V HN 1.188 nan 8.190 nan 0.000 0.478 95 T N 0.390 114.849 114.554 -0.158 0.000 2.971 95 T HA 0.302 4.652 4.350 -0.001 0.000 0.252 95 T C 0.260 174.978 174.700 0.030 0.000 1.022 95 T CA 0.036 62.110 62.100 -0.043 0.000 0.980 95 T CB 0.417 69.263 68.868 -0.037 0.000 1.044 95 T HN 0.676 nan 8.240 nan 0.000 0.501 96 E N 0.466 120.674 120.200 0.013 0.000 2.380 96 E HA 0.493 4.842 4.350 -0.001 0.000 0.281 96 E C -1.706 174.846 176.600 -0.079 0.000 0.999 96 E CA -0.945 55.442 56.400 -0.021 0.000 0.800 96 E CB 2.512 32.184 29.700 -0.047 0.000 1.228 96 E HN 0.201 nan 8.360 nan 0.000 0.436 97 V N -0.198 119.587 119.914 -0.215 0.000 3.141 97 V HA 0.756 4.876 4.120 -0.001 0.000 0.312 97 V C -1.329 174.545 176.094 -0.368 0.000 1.157 97 V CA -0.706 61.386 62.300 -0.346 0.000 1.041 97 V CB 2.021 33.391 31.823 -0.755 0.000 1.071 97 V HN 0.725 nan 8.190 nan 0.000 0.441 98 D N 0.980 121.231 120.400 -0.247 0.000 2.542 98 D HA 0.444 5.084 4.640 -0.001 0.000 0.252 98 D C -0.773 175.636 176.300 0.182 0.000 1.222 98 D CA -0.420 53.526 54.000 -0.090 0.000 0.895 98 D CB 1.514 42.327 40.800 0.022 0.000 1.207 98 D HN 0.415 nan 8.370 nan 0.000 0.558 99 F N 1.526 121.521 119.950 0.075 0.000 2.653 99 F HA 0.082 4.609 4.527 -0.000 0.000 0.304 99 F C 2.329 178.257 175.800 0.213 0.000 1.092 99 F CA -0.151 57.932 58.000 0.139 0.000 1.279 99 F CB -0.188 38.728 39.000 -0.140 0.000 1.044 99 F HN 0.359 nan 8.300 nan 0.000 0.564 100 S N -0.529 115.345 115.700 0.291 0.000 2.496 100 S HA 0.462 4.932 4.470 -0.001 0.000 0.224 100 S C 0.874 175.563 174.600 0.147 0.000 0.996 100 S CA 0.414 58.720 58.200 0.176 0.000 0.927 100 S CB 0.000 63.257 63.200 0.095 0.000 0.774 100 S HN 0.086 nan 8.310 nan 0.000 0.524 101 A N 0.782 123.700 122.820 0.163 0.000 2.479 101 A HA 0.848 5.168 4.320 -0.001 0.000 0.296 101 A C -0.757 176.778 177.584 -0.083 0.000 1.121 101 A CA -1.204 50.862 52.037 0.047 0.000 0.743 101 A CB 1.267 20.289 19.000 0.037 0.000 1.323 101 A HN 0.402 nan 8.150 nan 0.000 0.415 102 R N 0.763 121.155 120.500 -0.180 0.000 2.621 102 R HA 0.567 4.907 4.340 -0.001 0.000 0.292 102 R C -2.671 173.528 176.300 -0.169 0.000 0.969 102 R CA -1.485 54.407 56.100 -0.347 0.000 0.887 102 R CB 1.221 31.268 30.300 -0.421 0.000 1.180 102 R HN 0.567 nan 8.270 nan 0.000 0.450 103 P HA 0.117 nan 4.420 nan 0.000 0.272 103 P C -0.739 176.479 177.300 -0.138 0.000 1.223 103 P CA -0.289 62.697 63.100 -0.190 0.000 0.784 103 P CB 0.358 32.036 31.700 -0.035 0.000 0.923 104 F N 0.446 120.463 119.950 0.111 0.000 2.506 104 F HA 0.237 4.764 4.527 -0.001 0.000 0.351 104 F C 1.540 177.435 175.800 0.157 0.000 1.136 104 F CA 0.090 58.191 58.000 0.169 0.000 1.298 104 F CB 0.260 39.393 39.000 0.221 0.000 1.145 104 F HN 0.157 nan 8.300 nan 0.000 0.593 105 R N 1.526 122.237 120.500 0.352 0.000 2.295 105 R HA 0.676 5.016 4.340 -0.001 0.000 0.324 105 R C -1.869 174.531 176.300 0.166 0.000 0.968 105 R CA -0.470 55.753 56.100 0.205 0.000 0.837 105 R CB 1.086 31.460 30.300 0.124 0.000 1.133 105 R HN 0.541 nan 8.270 nan 0.000 0.450 106 V N 3.779 123.789 119.914 0.159 0.000 2.487 106 V HA 0.442 4.562 4.120 -0.001 0.000 0.298 106 V C -0.223 175.883 176.094 0.021 0.000 1.028 106 V CA -0.666 61.675 62.300 0.068 0.000 0.860 106 V CB 1.780 33.675 31.823 0.119 0.000 0.991 106 V HN 0.957 nan 8.190 nan 0.000 0.427 107 T N 1.129 115.628 114.554 -0.091 0.000 2.900 107 T HA 0.798 5.148 4.350 -0.001 0.000 0.295 107 T C -0.220 174.393 174.700 -0.146 0.000 1.044 107 T CA -0.272 61.801 62.100 -0.046 0.000 0.995 107 T CB 2.058 70.927 68.868 0.002 0.000 1.072 107 T HN 0.824 nan 8.240 nan 0.000 0.473 108 S N 1.546 117.232 115.700 -0.024 0.000 2.798 108 S HA 0.481 4.951 4.470 -0.001 0.000 0.312 108 S C 0.498 175.116 174.600 0.030 0.000 1.122 108 S CA -0.619 57.577 58.200 -0.007 0.000 0.949 108 S CB 1.046 64.347 63.200 0.169 0.000 1.235 108 S HN 0.621 nan 8.310 nan 0.000 0.552 109 D N 0.997 121.412 120.400 0.026 0.000 2.149 109 D HA -0.068 4.572 4.640 -0.001 0.000 0.194 109 D C 1.605 177.919 176.300 0.024 0.000 1.001 109 D CA 1.982 55.992 54.000 0.017 0.000 0.849 109 D CB -0.266 40.538 40.800 0.006 0.000 0.939 109 D HN 0.511 nan 8.370 nan 0.000 0.449 110 S N -1.710 114.017 115.700 0.044 0.000 2.524 110 S HA 0.138 4.608 4.470 -0.001 0.000 0.222 110 S C 0.549 175.183 174.600 0.057 0.000 1.040 110 S CA -0.085 58.135 58.200 0.033 0.000 0.915 110 S CB 1.367 64.573 63.200 0.010 0.000 0.831 110 S HN 0.064 nan 8.310 nan 0.000 0.492 111 T N 1.922 116.543 114.554 0.112 0.000 2.900 111 T HA 0.563 4.913 4.350 -0.001 0.000 0.295 111 T C -0.899 173.910 174.700 0.181 0.000 1.044 111 T CA -0.430 61.754 62.100 0.140 0.000 0.995 111 T CB 2.045 71.008 68.868 0.159 0.000 1.072 111 T HN -0.119 nan 8.240 nan 0.000 0.473 112 T N 1.994 116.636 114.554 0.147 0.000 2.841 112 T HA 0.593 4.943 4.350 -0.001 0.000 0.285 112 T C -0.679 174.118 174.700 0.161 0.000 0.991 112 T CA -0.504 61.684 62.100 0.147 0.000 0.966 112 T CB 1.209 70.131 68.868 0.090 0.000 0.962 112 T HN 0.373 nan 8.240 nan 0.000 0.438 113 V N 4.724 124.766 119.914 0.212 0.000 2.495 113 V HA 0.499 4.619 4.120 -0.001 0.000 0.298 113 V C -0.383 175.819 176.094 0.179 0.000 1.031 113 V CA -0.907 61.516 62.300 0.204 0.000 0.871 113 V CB 1.734 33.736 31.823 0.299 0.000 0.988 113 V HN 0.735 nan 8.190 nan 0.000 0.432 114 L N 4.641 125.948 121.223 0.141 0.000 2.262 114 L HA 0.784 5.124 4.340 -0.001 0.000 0.288 114 L C 0.258 177.215 176.870 0.144 0.000 1.035 114 L CA -0.236 54.684 54.840 0.132 0.000 0.820 114 L CB 1.280 43.391 42.059 0.086 0.000 1.204 114 L HN 0.756 nan 8.230 nan 0.000 0.424 115 A N 1.959 124.899 122.820 0.199 0.000 2.342 115 A HA 0.451 4.771 4.320 -0.001 0.000 0.323 115 A C 0.124 177.839 177.584 0.218 0.000 1.125 115 A CA -0.620 51.552 52.037 0.225 0.000 0.785 115 A CB 1.069 20.244 19.000 0.291 0.000 1.221 115 A HN 0.690 nan 8.150 nan 0.000 0.463 116 D N 0.684 121.191 120.400 0.178 0.000 2.194 116 D HA 0.014 4.653 4.640 -0.001 0.000 0.204 116 D C 0.934 177.421 176.300 0.311 0.000 0.964 116 D CA 2.249 56.340 54.000 0.153 0.000 0.846 116 D CB 0.190 41.074 40.800 0.140 0.000 0.962 116 D HN 0.741 nan 8.370 nan 0.000 0.490 117 T N -2.503 112.266 114.554 0.358 0.000 2.896 117 T HA 0.645 4.995 4.350 -0.001 0.000 0.297 117 T C -0.613 174.251 174.700 0.273 0.000 1.108 117 T CA -0.889 61.433 62.100 0.371 0.000 1.004 117 T CB 2.588 71.680 68.868 0.374 0.000 1.159 117 T HN -0.243 nan 8.240 nan 0.000 0.499 118 V N 1.371 121.337 119.914 0.087 0.000 2.638 118 V HA 0.560 4.680 4.120 -0.001 0.000 0.306 118 V C -0.602 175.530 176.094 0.064 0.000 1.052 118 V CA -0.849 61.483 62.300 0.054 0.000 0.885 118 V CB 2.105 33.885 31.823 -0.072 0.000 0.999 118 V HN 0.916 nan 8.190 nan 0.000 0.424 119 V N 5.335 125.330 119.914 0.136 0.000 2.328 119 V HA 0.312 4.432 4.120 -0.001 0.000 0.278 119 V C 0.037 176.210 176.094 0.131 0.000 1.021 119 V CA -0.585 61.799 62.300 0.140 0.000 0.838 119 V CB 1.649 33.548 31.823 0.126 0.000 0.999 119 V HN 0.631 nan 8.190 nan 0.000 0.447 120 V N 4.770 124.757 119.914 0.122 0.000 2.439 120 V HA 0.522 4.641 4.120 -0.001 0.000 0.271 120 V C 0.796 176.974 176.094 0.140 0.000 1.040 120 V CA 0.359 62.761 62.300 0.168 0.000 1.002 120 V CB 0.901 32.826 31.823 0.171 0.000 1.000 120 V HN 0.994 nan 8.190 nan 0.000 0.477 121 A N 3.110 126.008 122.820 0.130 0.000 3.415 121 A HA 0.432 4.751 4.320 -0.001 0.000 0.244 121 A C 0.908 178.541 177.584 0.082 0.000 0.988 121 A CA 0.234 52.332 52.037 0.100 0.000 0.991 121 A CB 0.329 19.377 19.000 0.079 0.000 1.240 121 A HN 0.799 nan 8.150 nan 0.000 0.541 122 T N -3.046 111.568 114.554 0.100 0.000 3.086 122 T HA 0.467 4.817 4.350 -0.001 0.000 0.250 122 T C 1.321 176.056 174.700 0.058 0.000 1.074 122 T CA 0.991 63.126 62.100 0.058 0.000 0.988 122 T CB -0.029 68.881 68.868 0.070 0.000 0.988 122 T HN 2.089 nan 8.240 nan 0.000 0.530 123 G N 1.468 110.314 108.800 0.078 0.000 2.562 123 G HA2 0.270 4.230 3.960 -0.001 0.000 0.250 123 G HA3 0.270 4.230 3.960 -0.001 0.000 0.250 123 G C -0.118 174.818 174.900 0.060 0.000 1.269 123 G CA -0.327 44.819 45.100 0.077 0.000 0.919 123 G HN 1.482 nan 8.290 nan 0.000 0.574 124 A N -2.754 120.109 122.820 0.071 0.000 2.568 124 A HA 0.935 5.255 4.320 -0.001 0.000 0.291 124 A C -0.996 176.652 177.584 0.105 0.000 1.159 124 A CA 0.317 52.397 52.037 0.070 0.000 0.679 124 A CB 1.726 20.793 19.000 0.112 0.000 1.285 124 A HN 2.100 nan 8.150 nan 0.000 0.428 125 V N 0.182 120.168 119.914 0.121 0.000 2.733 125 V HA 0.643 4.763 4.120 -0.001 0.000 0.306 125 V C 0.455 176.608 176.094 0.099 0.000 1.084 125 V CA -0.295 62.070 62.300 0.107 0.000 0.905 125 V CB 1.536 33.381 31.823 0.036 0.000 1.010 125 V HN 1.723 nan 8.190 nan 0.000 0.424 126 A N 4.794 127.664 122.820 0.082 0.000 2.498 126 A HA 0.516 4.836 4.320 -0.001 0.000 0.239 126 A C 0.330 177.824 177.584 -0.150 0.000 1.068 126 A CA 0.147 52.076 52.037 -0.180 0.000 0.766 126 A CB 0.069 19.012 19.000 -0.095 0.000 1.003 126 A HN 0.841 nan 8.150 nan 0.000 0.497 127 R N 0.483 120.858 120.500 -0.208 0.000 2.459 127 R HA 0.539 4.878 4.340 -0.001 0.000 0.281 127 R C 0.381 176.521 176.300 -0.267 0.000 1.050 127 R CA -0.205 55.800 56.100 -0.158 0.000 1.055 127 R CB 0.997 31.241 30.300 -0.092 0.000 1.045 127 R HN 0.934 nan 8.270 nan 0.000 0.495 128 R N 1.570 121.804 120.500 -0.443 0.000 2.855 128 R HA 0.524 4.864 4.340 -0.001 0.000 0.266 128 R C -1.136 174.589 176.300 -0.959 0.000 1.034 128 R CA -0.974 54.517 56.100 -1.015 0.000 0.944 128 R CB 1.008 30.628 30.300 -1.133 0.000 1.219 128 R HN 0.277 nan 8.270 nan 0.000 0.474 129 L N 0.300 120.837 121.223 -1.143 0.000 2.365 129 L HA 0.460 4.800 4.340 -0.001 0.000 0.267 129 L C -0.591 175.685 176.870 -0.990 0.000 1.033 129 L CA -1.009 53.481 54.840 -0.584 0.000 0.802 129 L CB 1.114 43.243 42.059 0.116 0.000 1.267 129 L HN 0.667 nan 8.230 nan 0.000 0.457 130 Y N 0.020 120.194 120.300 -0.209 0.000 2.672 130 Y HA 0.226 4.776 4.550 -0.000 0.000 0.272 130 Y C -0.006 175.833 175.900 -0.102 0.000 1.055 130 Y CA -1.116 56.853 58.100 -0.218 0.000 1.151 130 Y CB -0.154 38.225 38.460 -0.135 0.000 1.190 130 Y HN 0.293 nan 8.280 nan 0.000 0.574 131 F N -1.246 118.819 119.950 0.191 0.000 2.490 131 F HA 0.417 4.944 4.527 -0.001 0.000 0.336 131 F C 0.725 176.622 175.800 0.162 0.000 1.178 131 F CA -1.522 56.575 58.000 0.162 0.000 1.301 131 F CB 0.101 39.188 39.000 0.144 0.000 1.175 131 F HN -0.103 nan 8.300 nan 0.000 0.593 132 S N 1.077 117.037 115.700 0.434 0.000 2.575 132 S HA 0.357 4.827 4.470 -0.001 0.000 0.295 132 S C 1.146 176.001 174.600 0.425 0.000 1.267 132 S CA 0.391 58.786 58.200 0.325 0.000 1.074 132 S CB -0.073 63.274 63.200 0.245 0.000 0.829 132 S HN 1.617 nan 8.310 nan 0.000 0.497 133 G N 2.191 111.184 108.800 0.322 0.000 2.213 133 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.236 133 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.236 133 G C 1.107 176.234 174.900 0.378 0.000 0.991 133 G CA 0.581 45.927 45.100 0.409 0.000 0.629 133 G HN 0.985 nan 8.290 nan 0.000 0.517 134 S N 0.395 116.214 115.700 0.199 0.000 2.371 134 S HA -0.011 4.459 4.470 -0.001 0.000 0.224 134 S C 1.632 176.347 174.600 0.192 0.000 1.029 134 S CA 1.761 60.008 58.200 0.078 0.000 0.978 134 S CB -0.147 62.802 63.200 -0.418 0.000 0.833 134 S HN 0.258 nan 8.310 nan 0.000 0.466 135 D N 1.891 122.347 120.400 0.094 0.000 2.117 135 D HA -0.023 4.616 4.640 -0.001 0.000 0.198 135 D C 2.120 178.465 176.300 0.074 0.000 0.982 135 D CA 1.702 55.741 54.000 0.065 0.000 0.828 135 D CB -1.006 39.793 40.800 -0.002 0.000 0.967 135 D HN 0.443 nan 8.370 nan 0.000 0.464 136 T N -0.034 114.510 114.554 -0.017 0.000 2.684 136 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 136 T C 1.279 175.739 174.700 -0.399 0.000 1.036 136 T CA 1.154 63.092 62.100 -0.269 0.000 1.148 136 T CB -0.398 68.199 68.868 -0.451 0.000 0.863 136 T HN 0.242 nan 8.240 nan 0.000 0.436 137 Y N -0.607 119.781 120.300 0.147 0.000 2.532 137 Y HA 0.283 4.833 4.550 -0.001 0.000 0.283 137 Y C 0.579 176.551 175.900 0.121 0.000 1.181 137 Y CA -1.627 56.538 58.100 0.108 0.000 1.256 137 Y CB -0.070 38.428 38.460 0.063 0.000 1.112 137 Y HN 0.298 nan 8.280 nan 0.000 0.521 138 W N 3.004 124.346 121.300 0.069 0.000 2.308 138 W HA -0.015 4.645 4.660 -0.000 0.000 0.324 138 W C 0.095 176.648 176.519 0.057 0.000 1.387 138 W CA 0.560 57.941 57.345 0.059 0.000 1.250 138 W CB 0.373 29.847 29.460 0.024 0.000 1.257 138 W HN 0.441 nan 8.180 nan 0.000 0.554 139 N N 3.048 121.604 118.700 -0.240 0.000 2.900 139 N HA -0.270 4.470 4.740 -0.001 0.000 0.240 139 N C 0.121 175.639 175.510 0.013 0.000 0.953 139 N CA 1.454 54.466 53.050 -0.063 0.000 0.950 139 N CB -0.951 37.596 38.487 0.100 0.000 1.102 139 N HN 0.603 nan 8.380 nan 0.000 0.593 140 R N 0.035 120.566 120.500 0.051 0.000 2.997 140 R HA 0.462 4.802 4.340 -0.001 0.000 0.358 140 R C 1.288 177.644 176.300 0.094 0.000 1.191 140 R CA 0.457 56.608 56.100 0.084 0.000 1.113 140 R CB 0.585 30.972 30.300 0.145 0.000 1.433 140 R HN 0.311 nan 8.270 nan 0.000 0.584 141 G N 0.633 109.457 108.800 0.041 0.000 2.909 141 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.198 141 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.198 141 G C 0.120 174.925 174.900 -0.159 0.000 1.124 141 G CA -0.766 44.371 45.100 0.061 0.000 0.796 141 G HN 0.162 nan 8.290 nan 0.000 0.489 142 I N 1.945 122.380 120.570 -0.224 0.000 2.532 142 I HA 0.607 4.777 4.170 -0.001 0.000 0.292 142 I C 0.563 176.241 176.117 -0.732 0.000 1.014 142 I CA 0.104 61.145 61.300 -0.433 0.000 1.340 142 I CB 1.692 39.614 38.000 -0.130 0.000 1.422 142 I HN 0.421 nan 8.210 nan 0.000 0.528 143 S N 3.452 118.684 115.700 -0.780 0.000 2.595 143 S HA 0.650 5.120 4.470 -0.001 0.000 0.270 143 S C -0.496 174.010 174.600 -0.158 0.000 1.145 143 S CA -0.055 57.712 58.200 -0.722 0.000 0.825 143 S CB 1.528 64.582 63.200 -0.244 0.000 1.107 143 S HN 0.681 nan 8.310 nan 0.000 0.461 144 A N 0.645 123.472 122.820 0.011 0.000 2.503 144 A HA 0.480 4.800 4.320 -0.001 0.000 0.263 144 A C 0.538 178.236 177.584 0.190 0.000 1.258 144 A CA 0.035 52.231 52.037 0.264 0.000 0.936 144 A CB -0.739 18.466 19.000 0.343 0.000 1.070 144 A HN 1.106 nan 8.150 nan 0.000 0.522 145 C N 0.217 119.611 119.300 0.157 0.000 3.188 145 C HA 0.604 5.063 4.460 -0.001 0.000 0.230 145 C C 1.790 176.697 174.990 -0.138 0.000 1.239 145 C CA -0.226 58.816 59.018 0.040 0.000 1.494 145 C CB -0.943 26.826 27.740 0.047 0.000 1.798 145 C HN 0.678 nan 8.230 nan 0.000 0.458 146 A N 2.380 124.989 122.820 -0.352 0.000 1.958 146 A HA -0.133 4.187 4.320 -0.001 0.000 0.221 146 A C 1.934 179.172 177.584 -0.577 0.000 1.178 146 A CA 2.716 54.193 52.037 -0.933 0.000 0.642 146 A CB -0.353 18.253 19.000 -0.656 0.000 0.816 146 A HN 0.738 nan 8.150 nan 0.000 0.453 147 V N -1.369 118.268 119.914 -0.461 0.000 2.591 147 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 147 V C 2.546 178.482 176.094 -0.263 0.000 1.053 147 V CA 1.529 63.474 62.300 -0.592 0.000 1.068 147 V CB -0.881 30.546 31.823 -0.660 0.000 0.689 147 V HN 0.728 nan 8.190 nan 0.000 0.462 148 C N 0.660 119.861 119.300 -0.164 0.000 2.413 148 C HA -0.145 4.314 4.460 -0.001 0.000 0.276 148 C C 2.144 177.122 174.990 -0.019 0.000 1.236 148 C CA 1.251 60.235 59.018 -0.056 0.000 1.735 148 C CB -0.777 26.960 27.740 -0.004 0.000 2.031 148 C HN 0.620 nan 8.230 nan 0.000 0.474 149 D N -0.640 119.746 120.400 -0.024 0.000 2.449 149 D HA 0.131 4.771 4.640 -0.001 0.000 0.210 149 D C 2.053 178.415 176.300 0.104 0.000 1.094 149 D CA 0.811 54.882 54.000 0.119 0.000 0.846 149 D CB -0.672 40.322 40.800 0.323 0.000 1.003 149 D HN 0.471 nan 8.370 nan 0.000 0.504 150 G N 1.534 110.240 108.800 -0.156 0.000 2.476 150 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.218 150 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.218 150 G C 1.696 176.344 174.900 -0.419 0.000 1.164 150 G CA 1.312 46.252 45.100 -0.268 0.000 0.768 150 G HN 0.368 nan 8.290 nan 0.000 0.560 151 A N 1.115 123.512 122.820 -0.704 0.000 1.940 151 A HA 0.417 4.736 4.320 -0.001 0.000 0.219 151 A C 1.974 179.420 177.584 -0.229 0.000 1.176 151 A CA 1.413 52.891 52.037 -0.933 0.000 0.631 151 A CB -0.949 17.751 19.000 -0.499 0.000 0.814 151 A HN 1.349 nan 8.150 nan 0.000 0.446 152 A N 0.085 122.892 122.820 -0.022 0.000 2.624 152 A HA 0.210 4.530 4.320 -0.001 0.000 0.231 152 A C -0.623 176.944 177.584 -0.028 0.000 1.034 152 A CA 0.120 52.169 52.037 0.021 0.000 0.754 152 A CB -0.348 18.695 19.000 0.070 0.000 0.953 152 A HN 0.304 nan 8.150 nan 0.000 0.509 153 P HA -0.227 nan 4.420 nan 0.000 0.214 153 P C 1.326 178.532 177.300 -0.156 0.000 1.163 153 P CA 1.813 64.866 63.100 -0.079 0.000 0.889 153 P CB -0.224 31.429 31.700 -0.078 0.000 0.790 154 I N -2.758 117.605 120.570 -0.345 0.000 2.290 154 I HA -0.279 3.891 4.170 -0.001 0.000 0.253 154 I C 1.680 177.560 176.117 -0.395 0.000 1.112 154 I CA 1.701 62.717 61.300 -0.474 0.000 1.377 154 I CB -0.905 36.617 38.000 -0.797 0.000 1.060 154 I HN -0.106 nan 8.210 nan 0.000 0.428 155 F N 0.286 120.247 119.950 0.018 0.000 2.656 155 F HA 0.225 4.752 4.527 -0.001 0.000 0.291 155 F C 1.357 177.183 175.800 0.042 0.000 1.122 155 F CA -0.643 57.380 58.000 0.038 0.000 1.427 155 F CB -0.519 38.530 39.000 0.081 0.000 1.125 155 F HN -0.182 nan 8.300 nan 0.000 0.583 156 R N 2.372 122.976 120.500 0.172 0.000 2.485 156 R HA -0.102 4.238 4.340 -0.001 0.000 0.304 156 R C 0.936 177.292 176.300 0.095 0.000 0.934 156 R CA 0.352 56.534 56.100 0.138 0.000 1.102 156 R CB -0.845 29.509 30.300 0.091 0.000 0.906 156 R HN 0.227 nan 8.270 nan 0.000 0.407 157 N N 1.064 119.815 118.700 0.085 0.000 2.857 157 N HA -0.224 4.515 4.740 -0.001 0.000 0.242 157 N C -1.026 174.511 175.510 0.045 0.000 0.983 157 N CA 1.604 54.682 53.050 0.046 0.000 0.934 157 N CB -0.306 38.199 38.487 0.029 0.000 1.115 157 N HN 0.597 nan 8.380 nan 0.000 0.593 158 K N 0.256 120.701 120.400 0.074 0.000 2.132 158 K HA 0.499 4.819 4.320 -0.001 0.000 0.241 158 K C -2.421 174.224 176.600 0.075 0.000 1.000 158 K CA -1.416 54.914 56.287 0.073 0.000 0.911 158 K CB 0.364 32.917 32.500 0.088 0.000 1.093 158 K HN -0.004 nan 8.250 nan 0.000 0.460 159 P HA 0.276 nan 4.420 nan 0.000 0.279 159 P C -0.579 176.777 177.300 0.094 0.000 1.239 159 P CA -0.218 62.925 63.100 0.071 0.000 0.789 159 P CB 0.583 32.374 31.700 0.153 0.000 0.933 160 I N 1.131 121.737 120.570 0.061 0.000 2.646 160 I HA 0.680 4.850 4.170 -0.001 0.000 0.299 160 I C 0.041 176.216 176.117 0.097 0.000 1.036 160 I CA -1.205 60.135 61.300 0.066 0.000 1.074 160 I CB 1.707 39.749 38.000 0.069 0.000 1.258 160 I HN 0.307 nan 8.210 nan 0.000 0.430 161 A N 4.820 127.673 122.820 0.055 0.000 2.350 161 A HA 0.823 5.143 4.320 -0.001 0.000 0.324 161 A C -0.927 176.667 177.584 0.017 0.000 1.118 161 A CA -0.534 51.539 52.037 0.060 0.000 0.783 161 A CB 1.663 20.654 19.000 -0.014 0.000 1.236 161 A HN 0.422 nan 8.150 nan 0.000 0.457 162 V N 3.055 122.984 119.914 0.024 0.000 2.540 162 V HA 0.415 4.534 4.120 -0.001 0.000 0.302 162 V C -0.444 175.646 176.094 -0.006 0.000 1.035 162 V CA -0.244 62.063 62.300 0.012 0.000 0.873 162 V CB 1.584 33.413 31.823 0.009 0.000 0.992 162 V HN 0.763 nan 8.190 nan 0.000 0.428 163 I N 3.851 124.412 120.570 -0.015 0.000 2.359 163 I HA 0.860 5.030 4.170 -0.001 0.000 0.294 163 I C 0.648 176.836 176.117 0.117 0.000 0.987 163 I CA 0.039 61.373 61.300 0.057 0.000 1.225 163 I CB 1.664 39.709 38.000 0.075 0.000 1.366 163 I HN 0.871 nan 8.210 nan 0.000 0.466 164 G N 3.312 112.207 108.800 0.158 0.000 2.347 164 G HA2 0.313 4.273 3.960 -0.001 0.000 0.321 164 G HA3 0.313 4.273 3.960 -0.001 0.000 0.321 164 G C -0.334 174.584 174.900 0.029 0.000 1.412 164 G CA -0.233 44.955 45.100 0.145 0.000 0.990 164 G HN 0.841 nan 8.290 nan 0.000 0.637 165 G N -0.885 107.863 108.800 -0.087 0.000 4.299 165 G HA2 0.672 4.632 3.960 -0.001 0.000 0.290 165 G HA3 0.672 4.632 3.960 -0.001 0.000 0.290 165 G C 0.577 175.325 174.900 -0.253 0.000 1.019 165 G CA 1.192 46.052 45.100 -0.400 0.000 0.790 165 G HN 1.368 nan 8.290 nan 0.000 0.452 166 G N -0.249 108.453 108.800 -0.163 0.000 2.568 166 G HA2 0.411 4.371 3.960 -0.001 0.000 0.293 166 G HA3 0.411 4.371 3.960 -0.001 0.000 0.293 166 G C 0.338 175.144 174.900 -0.156 0.000 1.347 166 G CA -0.197 44.842 45.100 -0.103 0.000 1.039 166 G HN -0.076 nan 8.290 nan 0.000 0.523 167 D N -0.365 119.974 120.400 -0.102 0.000 2.144 167 D HA -0.089 4.550 4.640 -0.001 0.000 0.199 167 D C 2.732 178.969 176.300 -0.105 0.000 0.984 167 D CA 1.392 55.328 54.000 -0.107 0.000 0.834 167 D CB -0.113 40.637 40.800 -0.084 0.000 0.955 167 D HN 0.218 nan 8.370 nan 0.000 0.465 168 S N 0.425 116.081 115.700 -0.073 0.000 2.370 168 S HA -0.167 4.303 4.470 -0.001 0.000 0.226 168 S C 2.093 176.646 174.600 -0.078 0.000 1.033 168 S CA 1.206 59.374 58.200 -0.052 0.000 1.011 168 S CB -0.220 62.986 63.200 0.010 0.000 0.852 168 S HN 0.380 nan 8.310 nan 0.000 0.457 169 A N 2.125 124.880 122.820 -0.108 0.000 1.877 169 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 169 A C 2.142 179.610 177.584 -0.193 0.000 1.186 169 A CA 1.626 53.577 52.037 -0.144 0.000 0.620 169 A CB -0.605 18.279 19.000 -0.194 0.000 0.822 169 A HN 0.372 nan 8.150 nan 0.000 0.443 170 M N 0.637 120.083 119.600 -0.256 0.000 2.073 170 M HA -0.203 4.277 4.480 -0.001 0.000 0.258 170 M C 2.063 178.287 176.300 -0.126 0.000 1.070 170 M CA 2.094 57.257 55.300 -0.228 0.000 1.103 170 M CB -1.836 30.629 32.600 -0.226 0.000 1.321 170 M HN 0.750 nan 8.290 nan 0.000 0.405 171 E N 0.228 120.370 120.200 -0.097 0.000 2.107 171 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 171 E C 1.663 178.253 176.600 -0.017 0.000 0.982 171 E CA 1.065 57.434 56.400 -0.051 0.000 0.809 171 E CB -0.550 29.120 29.700 -0.051 0.000 0.756 171 E HN 0.622 nan 8.360 nan 0.000 0.459 172 E N 1.073 121.245 120.200 -0.046 0.000 2.204 172 E HA -0.074 4.275 4.350 -0.001 0.000 0.194 172 E C 2.170 178.777 176.600 0.012 0.000 0.989 172 E CA 0.726 57.108 56.400 -0.028 0.000 0.824 172 E CB -0.166 29.480 29.700 -0.090 0.000 0.756 172 E HN 0.447 nan 8.360 nan 0.000 0.477 173 G N 1.882 110.660 108.800 -0.037 0.000 2.433 173 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.216 173 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 173 G C 1.459 176.340 174.900 -0.032 0.000 1.186 173 G CA 0.685 45.756 45.100 -0.049 0.000 0.779 173 G HN 0.123 nan 8.290 nan 0.000 0.543 174 N N 0.396 119.081 118.700 -0.024 0.000 2.018 174 N HA -0.153 4.587 4.740 -0.001 0.000 0.196 174 N C 1.931 177.441 175.510 0.001 0.000 1.043 174 N CA 1.340 54.377 53.050 -0.022 0.000 0.856 174 N CB -0.666 37.813 38.487 -0.014 0.000 1.042 174 N HN 0.314 nan 8.380 nan 0.000 0.423 175 F N 1.812 121.718 119.950 -0.073 0.000 2.147 175 F HA -0.167 4.360 4.527 -0.001 0.000 0.301 175 F C 2.077 177.870 175.800 -0.011 0.000 1.084 175 F CA 1.256 59.229 58.000 -0.046 0.000 1.268 175 F CB -0.244 38.726 39.000 -0.050 0.000 1.009 175 F HN -0.014 nan 8.300 nan 0.000 0.486 176 L N -0.327 120.887 121.223 -0.016 0.000 2.313 176 L HA -0.099 4.240 4.340 -0.001 0.000 0.214 176 L C 2.400 179.203 176.870 -0.111 0.000 1.119 176 L CA 1.265 56.060 54.840 -0.074 0.000 0.809 176 L CB -0.948 41.085 42.059 -0.043 0.000 0.933 176 L HN 0.290 nan 8.230 nan 0.000 0.449 177 T N -3.570 110.903 114.554 -0.135 0.000 3.113 177 T HA -0.111 4.239 4.350 -0.001 0.000 0.263 177 T C 1.591 176.167 174.700 -0.207 0.000 1.143 177 T CA 0.624 62.638 62.100 -0.143 0.000 1.090 177 T CB -0.173 68.621 68.868 -0.124 0.000 0.922 177 T HN 0.260 nan 8.240 nan 0.000 0.521 178 K N -0.413 119.783 120.400 -0.339 0.000 2.366 178 K HA 0.103 4.423 4.320 -0.001 0.000 0.198 178 K C 0.982 177.195 176.600 -0.645 0.000 1.044 178 K CA 0.956 56.919 56.287 -0.541 0.000 0.973 178 K CB -0.022 31.996 32.500 -0.803 0.000 0.767 178 K HN 0.499 nan 8.250 nan 0.000 0.475 179 Y N -0.733 119.436 120.300 -0.218 0.000 2.589 179 Y HA 0.251 4.800 4.550 -0.001 0.000 0.271 179 Y C 1.393 177.257 175.900 -0.060 0.000 1.107 179 Y CA -0.403 57.619 58.100 -0.131 0.000 1.273 179 Y CB 0.225 38.608 38.460 -0.129 0.000 1.266 179 Y HN -0.067 nan 8.280 nan 0.000 0.504 180 G N -0.135 108.708 108.800 0.072 0.000 2.502 180 G HA2 0.337 4.296 3.960 -0.001 0.000 0.305 180 G HA3 0.337 4.296 3.960 -0.001 0.000 0.305 180 G C 0.829 175.722 174.900 -0.012 0.000 1.190 180 G CA 0.137 45.266 45.100 0.048 0.000 0.933 180 G HN 0.201 nan 8.290 nan 0.000 0.503 181 S N -1.559 114.134 115.700 -0.011 0.000 2.446 181 S HA 0.138 4.608 4.470 -0.001 0.000 0.225 181 S C 0.762 175.313 174.600 -0.080 0.000 1.016 181 S CA 0.820 58.999 58.200 -0.035 0.000 0.943 181 S CB 0.105 63.298 63.200 -0.011 0.000 0.786 181 S HN 0.657 nan 8.310 nan 0.000 0.508 182 Q N -0.232 119.495 119.800 -0.122 0.000 2.438 182 Q HA 0.603 4.943 4.340 -0.001 0.000 0.272 182 Q C -2.285 173.509 176.000 -0.343 0.000 0.994 182 Q CA -0.524 55.127 55.803 -0.252 0.000 0.887 182 Q CB 2.044 30.602 28.738 -0.299 0.000 1.432 182 Q HN 0.108 nan 8.270 nan 0.000 0.392 183 V N 3.980 123.650 119.914 -0.407 0.000 2.540 183 V HA 0.567 4.686 4.120 -0.001 0.000 0.302 183 V C -1.337 174.504 176.094 -0.423 0.000 1.035 183 V CA -0.601 61.507 62.300 -0.321 0.000 0.873 183 V CB 1.532 33.261 31.823 -0.157 0.000 0.992 183 V HN 0.749 nan 8.190 nan 0.000 0.428 184 Y N 4.422 124.696 120.300 -0.044 0.000 2.334 184 Y HA 0.604 5.154 4.550 -0.001 0.000 0.336 184 Y C -0.085 175.775 175.900 -0.066 0.000 0.960 184 Y CA -0.996 57.069 58.100 -0.058 0.000 1.164 184 Y CB 1.374 39.798 38.460 -0.061 0.000 1.155 184 Y HN 0.416 nan 8.280 nan 0.000 0.478 185 I N 5.154 125.756 120.570 0.053 0.000 2.396 185 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 185 I C -0.117 176.016 176.117 0.028 0.000 1.056 185 I CA -0.496 60.809 61.300 0.009 0.000 1.365 185 I CB 0.129 38.098 38.000 -0.053 0.000 1.407 185 I HN 0.416 nan 8.210 nan 0.000 0.509 186 I N 6.553 127.152 120.570 0.049 0.000 2.389 186 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 186 I C -0.670 175.547 176.117 0.168 0.000 0.999 186 I CA -0.660 60.671 61.300 0.052 0.000 1.129 186 I CB 1.329 39.328 38.000 -0.001 0.000 1.288 186 I HN 0.533 nan 8.210 nan 0.000 0.444 187 H N 4.845 123.945 119.070 0.049 0.000 2.851 187 H HA 0.415 4.970 4.556 -0.000 0.000 0.372 187 H C 0.224 175.622 175.328 0.117 0.000 1.158 187 H CA -0.763 55.364 56.048 0.132 0.000 1.159 187 H CB 2.082 32.003 29.762 0.265 0.000 1.757 187 H HN 0.475 nan 8.280 nan 0.000 0.546 188 R N 1.821 122.077 120.500 -0.405 0.000 2.115 188 R HA 0.107 4.447 4.340 -0.001 0.000 0.230 188 R C 0.217 176.375 176.300 -0.236 0.000 1.111 188 R CA 0.941 56.895 56.100 -0.244 0.000 0.976 188 R CB 0.293 30.490 30.300 -0.172 0.000 0.870 188 R HN 0.562 nan 8.270 nan 0.000 0.445 189 R N -0.266 119.966 120.500 -0.445 0.000 2.730 189 R HA 0.148 4.488 4.340 -0.001 0.000 0.228 189 R C 0.317 176.705 176.300 0.146 0.000 1.312 189 R CA -0.382 55.654 56.100 -0.107 0.000 1.093 189 R CB 0.272 30.548 30.300 -0.039 0.000 1.583 189 R HN 0.148 nan 8.270 nan 0.000 0.535 190 N N -0.844 117.893 118.700 0.061 0.000 2.214 190 N HA 0.012 4.752 4.740 -0.001 0.000 0.214 190 N C -0.695 174.507 175.510 -0.512 0.000 1.132 190 N CA -0.150 52.807 53.050 -0.156 0.000 0.856 190 N CB 0.999 39.311 38.487 -0.291 0.000 1.020 190 N HN 0.379 nan 8.380 nan 0.000 0.509 191 T N -0.536 113.997 114.554 -0.034 0.000 2.956 191 T HA 0.515 4.865 4.350 -0.001 0.000 0.312 191 T C -1.840 173.022 174.700 0.269 0.000 1.151 191 T CA -0.604 61.482 62.100 -0.024 0.000 1.024 191 T CB 0.515 69.365 68.868 -0.031 0.000 1.140 191 T HN -0.084 nan 8.240 nan 0.000 0.473 192 F N 3.217 123.371 119.950 0.340 0.000 2.394 192 F HA 0.541 5.068 4.527 -0.001 0.000 0.340 192 F C 1.723 177.566 175.800 0.071 0.000 1.105 192 F CA -1.378 56.698 58.000 0.127 0.000 1.124 192 F CB 1.393 40.448 39.000 0.093 0.000 1.145 192 F HN 0.637 nan 8.300 nan 0.000 0.505 193 R N 2.077 122.726 120.500 0.249 0.000 2.235 193 R HA 0.151 4.491 4.340 -0.001 0.000 0.213 193 R C 0.635 176.987 176.300 0.087 0.000 1.059 193 R CA 0.517 56.706 56.100 0.148 0.000 0.997 193 R CB -0.042 30.335 30.300 0.127 0.000 0.884 193 R HN 0.713 nan 8.270 nan 0.000 0.462 194 A N 0.787 123.642 122.820 0.059 0.000 2.386 194 A HA 0.201 4.521 4.320 -0.001 0.000 0.246 194 A C 0.154 177.754 177.584 0.027 0.000 1.089 194 A CA 0.170 52.203 52.037 -0.007 0.000 0.790 194 A CB 0.289 19.226 19.000 -0.105 0.000 1.042 194 A HN 0.541 nan 8.150 nan 0.000 0.497 195 S N 0.191 115.890 115.700 -0.003 0.000 2.566 195 S HA 0.073 4.543 4.470 -0.001 0.000 0.280 195 S C 0.822 175.438 174.600 0.027 0.000 1.343 195 S CA 0.386 58.590 58.200 0.007 0.000 1.036 195 S CB 0.542 63.734 63.200 -0.014 0.000 0.866 195 S HN 0.652 nan 8.310 nan 0.000 0.526 196 K N 0.750 121.171 120.400 0.035 0.000 2.147 196 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 196 K C 1.784 178.407 176.600 0.038 0.000 1.049 196 K CA 1.195 57.511 56.287 0.048 0.000 0.936 196 K CB -0.288 32.236 32.500 0.039 0.000 0.722 196 K HN 0.612 nan 8.250 nan 0.000 0.446 197 I N 0.962 121.543 120.570 0.018 0.000 2.142 197 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 197 I C 2.298 178.417 176.117 0.003 0.000 1.078 197 I CA 1.380 62.685 61.300 0.009 0.000 1.343 197 I CB -0.875 37.123 38.000 -0.002 0.000 1.046 197 I HN 0.218 nan 8.210 nan 0.000 0.405 198 M N 0.274 119.867 119.600 -0.012 0.000 2.159 198 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 198 M C 2.247 178.526 176.300 -0.035 0.000 1.063 198 M CA 1.538 56.816 55.300 -0.036 0.000 1.110 198 M CB -1.294 31.268 32.600 -0.063 0.000 1.374 198 M HN 0.356 nan 8.290 nan 0.000 0.411 199 Q N -0.346 119.458 119.800 0.007 0.000 2.096 199 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 199 Q C 2.191 178.244 176.000 0.089 0.000 0.982 199 Q CA 1.831 57.679 55.803 0.076 0.000 0.850 199 Q CB -0.294 28.563 28.738 0.198 0.000 0.901 199 Q HN 0.593 nan 8.270 nan 0.000 0.422 200 A N 1.154 124.013 122.820 0.065 0.000 1.897 200 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 200 A C 2.031 179.635 177.584 0.033 0.000 1.181 200 A CA 1.208 53.279 52.037 0.058 0.000 0.620 200 A CB -0.439 18.587 19.000 0.044 0.000 0.821 200 A HN 0.206 nan 8.150 nan 0.000 0.443 201 R N -0.465 120.041 120.500 0.011 0.000 2.152 201 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 201 R C 2.073 178.367 176.300 -0.011 0.000 1.117 201 R CA 1.313 57.411 56.100 -0.004 0.000 0.981 201 R CB -0.247 30.045 30.300 -0.014 0.000 0.870 201 R HN 0.466 nan 8.270 nan 0.000 0.451 202 A N 0.449 123.260 122.820 -0.016 0.000 1.887 202 A HA 0.040 4.359 4.320 -0.001 0.000 0.212 202 A C 2.010 179.597 177.584 0.006 0.000 1.198 202 A CA 0.376 52.394 52.037 -0.031 0.000 0.628 202 A CB -0.259 18.690 19.000 -0.084 0.000 0.847 202 A HN 0.288 nan 8.150 nan 0.000 0.449 203 L N 0.894 122.151 121.223 0.056 0.000 2.353 203 L HA -0.133 4.206 4.340 -0.001 0.000 0.220 203 L C 2.650 179.558 176.870 0.063 0.000 1.133 203 L CA 1.375 56.275 54.840 0.098 0.000 0.798 203 L CB -0.169 41.991 42.059 0.169 0.000 0.922 203 L HN 0.605 nan 8.230 nan 0.000 0.445 204 S N -1.702 114.020 115.700 0.037 0.000 2.524 204 S HA -0.023 4.446 4.470 -0.001 0.000 0.216 204 S C 1.014 175.618 174.600 0.005 0.000 0.987 204 S CA -0.371 57.843 58.200 0.023 0.000 0.909 204 S CB -0.300 62.910 63.200 0.017 0.000 0.781 204 S HN 0.360 nan 8.310 nan 0.000 0.521 205 N N 3.289 121.985 118.700 -0.005 0.000 2.468 205 N HA 0.174 4.914 4.740 -0.001 0.000 0.265 205 N C -1.902 173.591 175.510 -0.028 0.000 1.199 205 N CA -1.344 51.690 53.050 -0.025 0.000 0.928 205 N CB 1.359 39.822 38.487 -0.041 0.000 1.059 205 N HN 0.055 nan 8.380 nan 0.000 0.467 206 P HA -0.046 nan 4.420 nan 0.000 0.216 206 P C 0.335 177.604 177.300 -0.052 0.000 1.153 206 P CA 1.533 64.613 63.100 -0.034 0.000 0.848 206 P CB 0.305 31.984 31.700 -0.035 0.000 0.787 207 K N -1.101 119.255 120.400 -0.073 0.000 2.458 207 K HA 0.185 4.504 4.320 -0.001 0.000 0.194 207 K C 0.402 176.917 176.600 -0.142 0.000 1.024 207 K CA 0.047 56.272 56.287 -0.105 0.000 1.108 207 K CB -0.010 32.425 32.500 -0.107 0.000 0.846 207 K HN 0.208 nan 8.250 nan 0.000 0.518 208 I N 1.029 121.533 120.570 -0.110 0.000 2.404 208 I HA 0.173 4.343 4.170 -0.001 0.000 0.293 208 I C -0.569 175.498 176.117 -0.083 0.000 0.992 208 I CA -0.804 60.424 61.300 -0.120 0.000 1.149 208 I CB 1.795 39.745 38.000 -0.083 0.000 1.315 208 I HN -0.006 nan 8.210 nan 0.000 0.446 209 Q N 5.671 125.416 119.800 -0.092 0.000 2.310 209 Q HA 0.480 4.820 4.340 -0.001 0.000 0.270 209 Q C -1.717 174.305 176.000 0.037 0.000 1.025 209 Q CA -0.650 55.159 55.803 0.011 0.000 0.772 209 Q CB 2.379 31.166 28.738 0.081 0.000 1.253 209 Q HN 0.490 nan 8.270 nan 0.000 0.450 210 V N 3.710 123.605 119.914 -0.032 0.000 2.649 210 V HA 0.230 4.350 4.120 -0.001 0.000 0.292 210 V C -0.152 175.792 176.094 -0.250 0.000 1.055 210 V CA -0.389 61.776 62.300 -0.225 0.000 1.023 210 V CB 1.549 33.029 31.823 -0.571 0.000 0.992 210 V HN 0.647 nan 8.190 nan 0.000 0.480 211 V N 4.466 124.232 119.914 -0.248 0.000 2.235 211 V HA 0.263 4.382 4.120 -0.001 0.000 0.266 211 V C -0.249 175.774 176.094 -0.119 0.000 1.055 211 V CA -0.779 61.446 62.300 -0.124 0.000 0.844 211 V CB -0.092 31.694 31.823 -0.061 0.000 1.097 211 V HN 0.879 nan 8.190 nan 0.000 0.453 212 W N 1.645 122.955 121.300 0.017 0.000 1.979 212 W HA 0.237 4.897 4.660 -0.001 0.000 0.359 212 W C 1.183 177.681 176.519 -0.035 0.000 1.354 212 W CA 0.064 57.392 57.345 -0.029 0.000 1.359 212 W CB 0.151 29.567 29.460 -0.074 0.000 1.248 212 W HN 0.557 nan 8.180 nan 0.000 0.641 213 D N -0.124 120.421 120.400 0.242 0.000 2.792 213 D HA -0.187 4.453 4.640 -0.001 0.000 0.231 213 D C -0.572 175.757 176.300 0.048 0.000 1.160 213 D CA 1.243 55.300 54.000 0.095 0.000 0.697 213 D CB -1.420 39.428 40.800 0.079 0.000 1.070 213 D HN 0.192 nan 8.370 nan 0.000 0.426 214 S N -0.499 115.222 115.700 0.035 0.000 2.634 214 S HA 0.639 5.109 4.470 -0.001 0.000 0.296 214 S C -0.089 174.507 174.600 -0.006 0.000 1.104 214 S CA -0.876 57.328 58.200 0.006 0.000 0.920 214 S CB 3.074 66.270 63.200 -0.006 0.000 1.111 214 S HN 0.087 nan 8.310 nan 0.000 0.493 215 E N 0.530 120.717 120.200 -0.022 0.000 2.340 215 E HA 0.458 4.808 4.350 -0.001 0.000 0.273 215 E C -1.422 175.121 176.600 -0.095 0.000 0.891 215 E CA -0.785 55.600 56.400 -0.025 0.000 0.757 215 E CB 2.171 31.875 29.700 0.005 0.000 1.231 215 E HN 0.272 nan 8.360 nan 0.000 0.439 216 V N 2.550 122.358 119.914 -0.176 0.000 2.461 216 V HA 0.044 4.163 4.120 -0.001 0.000 0.275 216 V C 0.973 176.815 176.094 -0.420 0.000 1.047 216 V CA 0.025 62.082 62.300 -0.405 0.000 0.955 216 V CB 1.116 32.495 31.823 -0.740 0.000 0.988 216 V HN 0.675 nan 8.190 nan 0.000 0.471 217 V N 1.344 121.085 119.914 -0.289 0.000 3.645 217 V HA 0.495 4.614 4.120 -0.001 0.000 0.275 217 V C 0.320 176.392 176.094 -0.037 0.000 1.356 217 V CA 0.361 62.601 62.300 -0.100 0.000 1.051 217 V CB 0.106 31.919 31.823 -0.017 0.000 0.828 217 V HN 0.861 nan 8.190 nan 0.000 0.441 218 E N 0.153 120.268 120.200 -0.142 0.000 2.378 218 E HA 0.696 5.045 4.350 -0.001 0.000 0.283 218 E C -1.405 175.187 176.600 -0.014 0.000 0.979 218 E CA -0.214 56.220 56.400 0.057 0.000 0.795 218 E CB 2.211 31.991 29.700 0.134 0.000 1.221 218 E HN 0.451 nan 8.360 nan 0.000 0.428 219 A N 3.030 125.959 122.820 0.181 0.000 2.342 219 A HA 0.726 5.045 4.320 -0.001 0.000 0.323 219 A C -1.558 176.062 177.584 0.060 0.000 1.125 219 A CA -0.548 51.502 52.037 0.022 0.000 0.785 219 A CB 0.403 19.518 19.000 0.192 0.000 1.221 219 A HN 0.539 nan 8.150 nan 0.000 0.463 220 Y N -0.002 120.200 120.300 -0.164 0.000 2.576 220 Y HA 0.872 5.422 4.550 -0.001 0.000 0.346 220 Y C 0.341 175.915 175.900 -0.544 0.000 1.018 220 Y CA -0.874 57.107 58.100 -0.200 0.000 1.050 220 Y CB 0.874 39.307 38.460 -0.046 0.000 1.280 220 Y HN 0.814 nan 8.280 nan 0.000 0.474 221 G N -0.511 108.193 108.800 -0.160 0.000 2.938 221 G HA2 0.621 4.581 3.960 -0.001 0.000 0.258 221 G HA3 0.621 4.581 3.960 -0.001 0.000 0.258 221 G C -0.717 174.251 174.900 0.113 0.000 1.356 221 G CA -0.622 44.382 45.100 -0.160 0.000 1.052 221 G HN 1.069 nan 8.290 nan 0.000 0.550 222 G N -2.703 106.152 108.800 0.090 0.000 3.075 222 G HA2 0.725 4.685 3.960 -0.001 0.000 0.253 222 G HA3 0.725 4.685 3.960 -0.001 0.000 0.253 222 G C 0.492 175.442 174.900 0.082 0.000 1.353 222 G CA 0.626 45.777 45.100 0.085 0.000 1.051 222 G HN 2.053 nan 8.290 nan 0.000 0.553 223 A N -1.878 120.975 122.820 0.057 0.000 5.699 223 A HA 0.367 4.686 4.320 -0.001 0.000 0.280 223 A C 2.040 179.655 177.584 0.051 0.000 2.071 223 A CA 2.588 54.653 52.037 0.047 0.000 0.714 223 A CB -1.436 17.592 19.000 0.047 0.000 1.162 223 A HN 2.951 nan 8.150 nan 0.000 0.363 224 G N -2.133 106.696 108.800 0.049 0.000 2.144 224 G HA2 0.445 4.405 3.960 -0.001 0.000 0.218 224 G HA3 0.445 4.405 3.960 -0.001 0.000 0.218 224 G C 1.233 176.167 174.900 0.058 0.000 0.988 224 G CA 0.820 45.947 45.100 0.044 0.000 0.659 224 G HN 3.140 nan 8.290 nan 0.000 0.522 225 G N -0.483 108.365 108.800 0.079 0.000 2.393 225 G HA2 0.206 4.165 3.960 -0.001 0.000 0.299 225 G HA3 0.206 4.165 3.960 -0.001 0.000 0.299 225 G C 1.234 176.205 174.900 0.118 0.000 0.990 225 G CA 1.093 46.254 45.100 0.101 0.000 1.118 225 G HN 1.926 nan 8.290 nan 0.000 0.513 226 G N -0.132 108.747 108.800 0.132 0.000 2.563 226 G HA2 0.721 4.681 3.960 -0.001 0.000 0.283 226 G HA3 0.721 4.681 3.960 -0.001 0.000 0.283 226 G C -1.570 173.445 174.900 0.192 0.000 1.309 226 G CA -0.685 44.484 45.100 0.116 0.000 1.022 226 G HN 0.361 nan 8.290 nan 0.000 0.501 227 P HA 0.224 nan 4.420 nan 0.000 0.279 227 P C -0.042 177.253 177.300 -0.008 0.000 1.282 227 P CA -0.880 62.304 63.100 0.140 0.000 0.788 227 P CB 0.405 32.124 31.700 0.032 0.000 1.139 228 L N 0.229 121.388 121.223 -0.107 0.000 2.615 228 L HA 0.074 4.414 4.340 -0.001 0.000 0.284 228 L C 0.854 177.554 176.870 -0.284 0.000 1.237 228 L CA 1.011 55.608 54.840 -0.405 0.000 0.905 228 L CB -0.587 41.322 42.059 -0.249 0.000 1.149 228 L HN 0.526 nan 8.230 nan 0.000 0.499 229 A N 3.281 125.879 122.820 -0.371 0.000 2.141 229 A HA 0.719 5.038 4.320 -0.001 0.000 0.201 229 A C 0.690 178.090 177.584 -0.308 0.000 1.344 229 A CA 0.586 52.502 52.037 -0.201 0.000 0.971 229 A CB 0.046 19.038 19.000 -0.013 0.000 1.035 229 A HN 0.988 nan 8.150 nan 0.000 0.480 230 G N -1.154 107.154 108.800 -0.820 0.000 2.559 230 G HA2 0.567 4.526 3.960 -0.001 0.000 0.291 230 G HA3 0.567 4.526 3.960 -0.001 0.000 0.291 230 G C -1.379 172.767 174.900 -1.258 0.000 1.424 230 G CA 0.188 44.687 45.100 -1.001 0.000 0.786 230 G HN 1.244 nan 8.290 nan 0.000 0.485 231 V N -2.320 117.197 119.914 -0.662 0.000 2.789 231 V HA 0.780 4.899 4.120 -0.001 0.000 0.311 231 V C -0.557 175.463 176.094 -0.123 0.000 1.073 231 V CA -1.436 60.622 62.300 -0.403 0.000 0.921 231 V CB 1.831 33.445 31.823 -0.348 0.000 1.009 231 V HN 0.706 nan 8.190 nan 0.000 0.426 232 K N 2.676 123.063 120.400 -0.022 0.000 2.276 232 K HA 0.684 5.004 4.320 -0.001 0.000 0.285 232 K C -0.937 175.604 176.600 -0.099 0.000 1.062 232 K CA -0.405 55.884 56.287 0.003 0.000 0.918 232 K CB 1.733 34.265 32.500 0.054 0.000 1.055 232 K HN 0.673 nan 8.250 nan 0.000 0.477 233 V N 3.901 123.759 119.914 -0.093 0.000 2.435 233 V HA 0.278 4.398 4.120 -0.001 0.000 0.290 233 V C -0.179 175.876 176.094 -0.064 0.000 1.030 233 V CA -0.831 61.405 62.300 -0.108 0.000 0.881 233 V CB 1.431 33.181 31.823 -0.122 0.000 0.983 233 V HN 0.637 nan 8.190 nan 0.000 0.445 234 K N 4.376 124.743 120.400 -0.054 0.000 2.265 234 K HA 0.304 4.624 4.320 -0.001 0.000 0.267 234 K C -0.227 176.362 176.600 -0.018 0.000 0.994 234 K CA -0.574 55.697 56.287 -0.027 0.000 0.860 234 K CB 0.943 33.434 32.500 -0.016 0.000 1.099 234 K HN 0.762 nan 8.250 nan 0.000 0.448 235 N N 4.516 123.210 118.700 -0.010 0.000 2.513 235 N HA 0.012 4.751 4.740 -0.001 0.000 0.268 235 N C 0.321 175.834 175.510 0.004 0.000 1.180 235 N CA -0.083 52.968 53.050 0.002 0.000 0.948 235 N CB 0.863 39.354 38.487 0.006 0.000 1.083 235 N HN 0.530 nan 8.380 nan 0.000 0.455 236 L N 4.310 125.538 121.223 0.007 0.000 2.567 236 L HA 0.101 4.441 4.340 -0.001 0.000 0.225 236 L C 1.687 178.559 176.870 0.004 0.000 1.119 236 L CA 0.408 55.250 54.840 0.005 0.000 0.871 236 L CB 0.134 42.195 42.059 0.003 0.000 1.036 236 L HN 0.453 nan 8.230 nan 0.000 0.459 237 V N -1.646 118.270 119.914 0.005 0.000 2.403 237 V HA -0.105 4.015 4.120 -0.001 0.000 0.239 237 V C 2.440 178.534 176.094 0.001 0.000 1.041 237 V CA 1.736 64.037 62.300 0.001 0.000 1.051 237 V CB -0.882 30.941 31.823 -0.000 0.000 0.704 237 V HN 0.539 nan 8.190 nan 0.000 0.472 238 T N -1.906 112.649 114.554 0.003 0.000 2.942 238 T HA 0.202 4.552 4.350 -0.001 0.000 0.265 238 T C 1.706 176.407 174.700 0.001 0.000 1.062 238 T CA 1.749 63.850 62.100 0.002 0.000 1.139 238 T CB 0.378 69.248 68.868 0.002 0.000 0.883 238 T HN 1.143 nan 8.240 nan 0.000 0.468 239 G N 0.905 109.706 108.800 0.002 0.000 2.213 239 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.236 239 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.236 239 G C -0.103 174.796 174.900 -0.000 0.000 0.991 239 G CA 0.118 45.219 45.100 0.002 0.000 0.629 239 G HN 0.686 nan 8.290 nan 0.000 0.517 240 E N 0.142 120.340 120.200 -0.002 0.000 2.413 240 E HA 0.386 4.736 4.350 -0.001 0.000 0.263 240 E C 0.006 176.601 176.600 -0.009 0.000 1.015 240 E CA 0.183 56.580 56.400 -0.005 0.000 0.916 240 E CB 1.329 31.026 29.700 -0.005 0.000 0.947 240 E HN 0.175 nan 8.360 nan 0.000 0.440 241 V N 2.901 122.809 119.914 -0.010 0.000 2.448 241 V HA 0.286 4.406 4.120 -0.001 0.000 0.295 241 V C -0.281 175.802 176.094 -0.018 0.000 1.025 241 V CA -0.577 61.714 62.300 -0.015 0.000 0.859 241 V CB 1.588 33.405 31.823 -0.009 0.000 0.988 241 V HN 0.732 nan 8.190 nan 0.000 0.431 242 S N 2.303 117.988 115.700 -0.026 0.000 2.526 242 S HA 0.598 5.067 4.470 -0.001 0.000 0.293 242 S C -1.058 173.530 174.600 -0.020 0.000 1.092 242 S CA -1.040 57.143 58.200 -0.028 0.000 0.980 242 S CB 1.980 65.156 63.200 -0.040 0.000 1.048 242 S HN 0.611 nan 8.310 nan 0.000 0.483 243 D N 1.132 121.532 120.400 0.000 0.000 2.345 243 D HA 0.422 5.061 4.640 -0.001 0.000 0.247 243 D C -0.736 175.560 176.300 -0.006 0.000 1.108 243 D CA -0.066 53.966 54.000 0.053 0.000 0.894 243 D CB 1.394 42.238 40.800 0.073 0.000 1.203 243 D HN 0.469 nan 8.370 nan 0.000 0.430 244 L N 2.351 123.557 121.223 -0.029 0.000 2.518 244 L HA 0.150 4.490 4.340 -0.001 0.000 0.262 244 L C -0.480 176.317 176.870 -0.122 0.000 0.982 244 L CA -0.503 54.251 54.840 -0.143 0.000 0.873 244 L CB 1.559 43.449 42.059 -0.282 0.000 1.198 244 L HN 0.281 nan 8.230 nan 0.000 0.427 245 Q N 3.100 122.872 119.800 -0.047 0.000 2.361 245 Q HA 0.524 4.863 4.340 -0.001 0.000 0.276 245 Q C -1.576 174.411 176.000 -0.022 0.000 1.022 245 Q CA 0.175 55.968 55.803 -0.018 0.000 0.898 245 Q CB 1.183 29.941 28.738 0.034 0.000 1.246 245 Q HN 0.669 nan 8.270 nan 0.000 0.410 246 V N 2.824 122.701 119.914 -0.062 0.000 2.971 246 V HA 0.089 4.208 4.120 -0.001 0.000 0.281 246 V C -0.494 175.567 176.094 -0.056 0.000 1.470 246 V CA -0.326 61.957 62.300 -0.029 0.000 0.966 246 V CB 2.459 34.247 31.823 -0.059 0.000 1.156 246 V HN 0.914 nan 8.190 nan 0.000 0.441 247 S N 3.083 118.798 115.700 0.026 0.000 2.517 247 S HA 0.460 4.929 4.470 -0.001 0.000 0.214 247 S C 0.378 175.081 174.600 0.171 0.000 0.991 247 S CA 0.558 58.797 58.200 0.064 0.000 0.906 247 S CB 0.756 64.022 63.200 0.111 0.000 0.789 247 S HN 1.271 nan 8.310 nan 0.000 0.513 248 G N 0.771 109.618 108.800 0.077 0.000 2.706 248 G HA2 0.656 4.616 3.960 -0.001 0.000 0.297 248 G HA3 0.656 4.616 3.960 -0.001 0.000 0.297 248 G C -1.971 172.700 174.900 -0.381 0.000 1.403 248 G CA -0.524 44.482 45.100 -0.156 0.000 0.954 248 G HN 0.222 nan 8.290 nan 0.000 0.500 249 L N 1.030 121.841 121.223 -0.687 0.000 2.438 249 L HA 0.819 5.159 4.340 -0.001 0.000 0.270 249 L C -1.691 174.656 176.870 -0.871 0.000 0.972 249 L CA -0.856 53.645 54.840 -0.566 0.000 0.831 249 L CB 1.567 43.396 42.059 -0.383 0.000 1.273 249 L HN 0.467 nan 8.230 nan 0.000 0.405 250 F N 3.644 123.380 119.950 -0.358 0.000 2.551 250 F HA 0.510 5.037 4.527 -0.001 0.000 0.316 250 F C -0.628 174.985 175.800 -0.311 0.000 1.089 250 F CA -0.450 57.357 58.000 -0.321 0.000 0.915 250 F CB 1.883 40.746 39.000 -0.229 0.000 1.186 250 F HN 0.187 nan 8.300 nan 0.000 0.456 251 F N 2.078 122.101 119.950 0.123 0.000 2.391 251 F HA 0.546 5.073 4.527 -0.001 0.000 0.359 251 F C 0.442 176.274 175.800 0.053 0.000 1.122 251 F CA -0.561 57.486 58.000 0.078 0.000 1.120 251 F CB 1.382 40.416 39.000 0.057 0.000 1.142 251 F HN 0.512 nan 8.300 nan 0.000 0.483 252 A N 5.598 128.535 122.820 0.195 0.000 3.214 252 A HA 0.382 4.701 4.320 -0.001 0.000 0.304 252 A C 0.371 178.013 177.584 0.097 0.000 0.969 252 A CA -0.280 51.818 52.037 0.102 0.000 0.986 252 A CB -0.472 18.551 19.000 0.038 0.000 1.073 252 A HN 0.706 nan 8.150 nan 0.000 0.487 253 I N -2.590 118.047 120.570 0.112 0.000 3.816 253 I HA 0.523 4.693 4.170 -0.001 0.000 0.334 253 I C 0.390 176.541 176.117 0.057 0.000 1.551 253 I CA 0.502 61.867 61.300 0.108 0.000 1.153 253 I CB -0.846 37.251 38.000 0.162 0.000 1.197 253 I HN 0.625 nan 8.210 nan 0.000 0.439 254 G N 1.876 110.689 108.800 0.021 0.000 2.627 254 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.214 254 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.214 254 G C -1.253 173.540 174.900 -0.180 0.000 1.331 254 G CA -0.402 44.734 45.100 0.060 0.000 0.891 254 G HN 0.763 nan 8.290 nan 0.000 0.539 255 H N -0.433 118.718 119.070 0.135 0.000 2.851 255 H HA 0.669 5.224 4.556 -0.001 0.000 0.372 255 H C -0.616 174.761 175.328 0.082 0.000 1.158 255 H CA -0.308 55.815 56.048 0.124 0.000 1.159 255 H CB 2.087 31.957 29.762 0.180 0.000 1.757 255 H HN 0.665 nan 8.280 nan 0.000 0.546 256 E N 3.806 124.065 120.200 0.098 0.000 2.102 256 E HA 0.280 4.630 4.350 -0.001 0.000 0.263 256 E C -2.682 173.862 176.600 -0.093 0.000 0.894 256 E CA -2.403 53.990 56.400 -0.011 0.000 0.746 256 E CB 0.948 30.646 29.700 -0.004 0.000 1.129 256 E HN 0.286 nan 8.360 nan 0.000 0.416 257 P HA 0.092 nan 4.420 nan 0.000 0.271 257 P C -0.814 176.398 177.300 -0.146 0.000 1.216 257 P CA -0.322 62.558 63.100 -0.366 0.000 0.776 257 P CB 1.320 32.511 31.700 -0.848 0.000 0.881 258 A N 2.542 125.338 122.820 -0.040 0.000 3.056 258 A HA 0.327 4.646 4.320 -0.001 0.000 0.274 258 A C 1.124 178.800 177.584 0.154 0.000 1.661 258 A CA -0.030 52.040 52.037 0.055 0.000 1.363 258 A CB -1.111 17.928 19.000 0.065 0.000 1.139 258 A HN 0.589 nan 8.150 nan 0.000 0.598 259 T N -2.735 111.852 114.554 0.056 0.000 3.040 259 T HA 0.153 4.503 4.350 -0.001 0.000 0.266 259 T C 1.257 175.904 174.700 -0.088 0.000 1.005 259 T CA 0.013 62.100 62.100 -0.021 0.000 0.906 259 T CB -0.087 68.731 68.868 -0.084 0.000 1.082 259 T HN 0.487 nan 8.240 nan 0.000 0.531 260 K N 1.258 121.665 120.400 0.012 0.000 2.147 260 K HA -0.002 4.317 4.320 -0.001 0.000 0.205 260 K C 1.709 178.288 176.600 -0.035 0.000 1.049 260 K CA 1.732 58.008 56.287 -0.018 0.000 0.936 260 K CB -0.545 31.960 32.500 0.010 0.000 0.722 260 K HN 0.614 nan 8.250 nan 0.000 0.446 261 F N 0.426 120.329 119.950 -0.078 0.000 2.333 261 F HA -0.070 4.457 4.527 -0.001 0.000 0.300 261 F C 1.369 177.090 175.800 -0.132 0.000 1.083 261 F CA 0.907 58.847 58.000 -0.100 0.000 1.395 261 F CB -0.670 38.268 39.000 -0.103 0.000 1.056 261 F HN -0.142 nan 8.300 nan 0.000 0.529 262 L N 0.811 121.476 121.223 -0.930 0.000 2.551 262 L HA -0.097 4.243 4.340 -0.001 0.000 0.228 262 L C 0.953 177.561 176.870 -0.437 0.000 1.153 262 L CA 0.924 55.252 54.840 -0.854 0.000 0.851 262 L CB -1.065 40.553 42.059 -0.735 0.000 0.959 262 L HN 0.337 nan 8.230 nan 0.000 0.451 263 N N 0.861 119.389 118.700 -0.287 0.000 2.710 263 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 263 N C 0.883 176.301 175.510 -0.153 0.000 1.059 263 N CA 1.003 53.947 53.050 -0.177 0.000 0.720 263 N CB -1.018 37.374 38.487 -0.157 0.000 0.983 263 N HN 0.579 nan 8.380 nan 0.000 0.544 264 G N -1.710 106.998 108.800 -0.154 0.000 2.176 264 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.253 264 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.253 264 G C 0.621 175.463 174.900 -0.097 0.000 0.979 264 G CA 0.614 45.649 45.100 -0.108 0.000 0.641 264 G HN 0.583 nan 8.290 nan 0.000 0.530 265 Q N -0.551 119.173 119.800 -0.127 0.000 2.488 265 Q HA 0.320 4.660 4.340 -0.001 0.000 0.211 265 Q C 0.968 176.977 176.000 0.015 0.000 0.967 265 Q CA 0.512 56.279 55.803 -0.061 0.000 0.926 265 Q CB 0.201 28.863 28.738 -0.127 0.000 0.992 265 Q HN 0.598 nan 8.270 nan 0.000 0.506 266 L N 0.462 121.664 121.223 -0.034 0.000 2.354 266 L HA 0.349 4.688 4.340 -0.001 0.000 0.269 266 L C -0.147 176.680 176.870 -0.072 0.000 1.005 266 L CA -0.809 54.004 54.840 -0.044 0.000 0.819 266 L CB 2.031 44.059 42.059 -0.051 0.000 1.311 266 L HN 0.023 nan 8.230 nan 0.000 0.423 267 E N 3.065 123.216 120.200 -0.081 0.000 2.324 267 E HA 0.369 4.719 4.350 -0.001 0.000 0.271 267 E C -1.405 175.114 176.600 -0.136 0.000 1.028 267 E CA -0.305 56.038 56.400 -0.095 0.000 0.890 267 E CB 0.763 30.408 29.700 -0.091 0.000 1.004 267 E HN 0.396 nan 8.360 nan 0.000 0.431 268 L N 4.050 125.199 121.223 -0.123 0.000 2.322 268 L HA 0.417 4.757 4.340 -0.001 0.000 0.269 268 L C 0.527 177.315 176.870 -0.137 0.000 1.012 268 L CA -1.250 53.517 54.840 -0.122 0.000 0.815 268 L CB 1.500 43.534 42.059 -0.042 0.000 1.295 268 L HN 0.599 nan 8.230 nan 0.000 0.438 269 H N 0.366 119.481 119.070 0.074 0.000 2.581 269 H HA 0.162 4.718 4.556 -0.001 0.000 0.369 269 H C 0.657 176.031 175.328 0.078 0.000 1.351 269 H CA 0.118 56.211 56.048 0.075 0.000 1.434 269 H CB 1.194 31.012 29.762 0.094 0.000 1.558 269 H HN 0.767 nan 8.280 nan 0.000 0.608 270 A N 0.703 123.652 122.820 0.214 0.000 2.014 270 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 270 A C 1.408 179.076 177.584 0.140 0.000 1.163 270 A CA 1.396 53.513 52.037 0.133 0.000 0.652 270 A CB -0.424 18.637 19.000 0.103 0.000 0.808 270 A HN 0.736 nan 8.150 nan 0.000 0.449 271 D N -2.045 118.475 120.400 0.199 0.000 2.363 271 D HA 0.268 4.907 4.640 -0.001 0.000 0.226 271 D C 1.201 177.621 176.300 0.200 0.000 1.020 271 D CA 0.943 55.076 54.000 0.223 0.000 0.892 271 D CB -0.506 40.477 40.800 0.306 0.000 0.900 271 D HN 0.681 nan 8.370 nan 0.000 0.531 272 G N -0.874 108.018 108.800 0.153 0.000 2.241 272 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.244 272 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.244 272 G C -0.010 174.886 174.900 -0.007 0.000 0.998 272 G CA -0.043 45.076 45.100 0.031 0.000 0.621 272 G HN 0.359 nan 8.290 nan 0.000 0.519 273 Y N 0.664 121.028 120.300 0.107 0.000 2.480 273 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 273 Y C 1.373 177.323 175.900 0.083 0.000 1.220 273 Y CA -0.075 58.097 58.100 0.120 0.000 1.430 273 Y CB 0.767 39.328 38.460 0.168 0.000 1.311 273 Y HN 0.080 nan 8.280 nan 0.000 0.575 274 V N 3.211 123.238 119.914 0.188 0.000 2.521 274 V HA 0.220 4.339 4.120 -0.001 0.000 0.286 274 V C 0.357 176.471 176.094 0.034 0.000 1.034 274 V CA -0.787 61.547 62.300 0.057 0.000 1.045 274 V CB 0.202 32.053 31.823 0.047 0.000 0.974 274 V HN 0.861 nan 8.190 nan 0.000 0.480 275 A N 4.975 127.679 122.820 -0.193 0.000 2.395 275 A HA 0.563 4.883 4.320 -0.001 0.000 0.286 275 A C 0.660 178.220 177.584 -0.040 0.000 1.193 275 A CA -0.160 51.705 52.037 -0.286 0.000 0.852 275 A CB -0.215 18.441 19.000 -0.573 0.000 1.118 275 A HN 0.959 nan 8.150 nan 0.000 0.524 276 T N 0.384 114.985 114.554 0.078 0.000 2.918 276 T HA 0.481 4.830 4.350 -0.001 0.000 0.286 276 T C -0.086 174.667 174.700 0.087 0.000 1.026 276 T CA -0.983 61.167 62.100 0.083 0.000 1.031 276 T CB 1.201 70.136 68.868 0.111 0.000 1.046 276 T HN 0.617 nan 8.240 nan 0.000 0.479 277 K N 2.634 123.083 120.400 0.082 0.000 2.361 277 K HA 0.120 4.439 4.320 -0.001 0.000 0.283 277 K C -2.280 174.346 176.600 0.043 0.000 1.078 277 K CA -1.372 54.945 56.287 0.051 0.000 1.041 277 K CB -0.398 32.115 32.500 0.021 0.000 0.932 277 K HN 0.295 nan 8.250 nan 0.000 0.462 278 P HA -0.073 nan 4.420 nan 0.000 0.260 278 P C 0.321 177.631 177.300 0.017 0.000 1.172 278 P CA 0.950 64.073 63.100 0.039 0.000 0.760 278 P CB 0.502 32.222 31.700 0.032 0.000 0.773 279 G N 1.553 110.367 108.800 0.023 0.000 2.141 279 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.242 279 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.242 279 G C 0.148 175.045 174.900 -0.006 0.000 0.982 279 G CA 0.230 45.331 45.100 0.001 0.000 0.662 279 G HN 0.937 nan 8.290 nan 0.000 0.527 280 S N -2.466 113.249 115.700 0.024 0.000 2.752 280 S HA 0.758 5.228 4.470 -0.001 0.000 0.284 280 S C 0.633 175.317 174.600 0.140 0.000 1.189 280 S CA 0.859 59.096 58.200 0.062 0.000 0.835 280 S CB 1.281 64.484 63.200 0.005 0.000 1.192 280 S HN 1.406 nan 8.310 nan 0.000 0.506 281 T N -2.064 112.639 114.554 0.248 0.000 3.092 281 T HA 0.309 4.658 4.350 -0.001 0.000 0.258 281 T C 0.219 175.127 174.700 0.347 0.000 1.031 281 T CA -0.223 62.028 62.100 0.252 0.000 0.925 281 T CB -0.852 68.134 68.868 0.197 0.000 1.036 281 T HN 0.661 nan 8.240 nan 0.000 0.544 282 H N 2.748 121.926 119.070 0.182 0.000 2.928 282 H HA 0.283 4.838 4.556 -0.001 0.000 0.338 282 H C 0.984 176.290 175.328 -0.036 0.000 1.047 282 H CA 0.540 56.638 56.048 0.083 0.000 1.435 282 H CB 0.923 30.731 29.762 0.077 0.000 1.428 282 H HN 0.480 nan 8.280 nan 0.000 0.590 283 T N -1.428 113.066 114.554 -0.100 0.000 2.870 283 T HA 0.097 4.446 4.350 -0.001 0.000 0.277 283 T C 1.547 176.169 174.700 -0.129 0.000 1.000 283 T CA -0.342 61.687 62.100 -0.118 0.000 0.982 283 T CB 1.003 69.749 68.868 -0.203 0.000 1.249 283 T HN 0.548 nan 8.240 nan 0.000 0.589 284 S N -0.886 114.743 115.700 -0.118 0.000 2.537 284 S HA 0.061 4.531 4.470 -0.001 0.000 0.240 284 S C 0.489 175.016 174.600 -0.122 0.000 0.981 284 S CA -0.069 58.074 58.200 -0.094 0.000 0.948 284 S CB -0.699 62.457 63.200 -0.074 0.000 0.759 284 S HN 0.608 nan 8.310 nan 0.000 0.531 285 V N 2.648 122.428 119.914 -0.224 0.000 2.407 285 V HA 0.335 4.455 4.120 -0.001 0.000 0.291 285 V C -0.186 175.692 176.094 -0.359 0.000 1.018 285 V CA -0.991 61.157 62.300 -0.252 0.000 0.842 285 V CB 1.608 33.229 31.823 -0.337 0.000 0.996 285 V HN 0.276 nan 8.190 nan 0.000 0.426 286 E N 3.029 123.105 120.200 -0.207 0.000 2.529 286 E HA 0.202 4.551 4.350 -0.001 0.000 0.259 286 E C 1.323 177.637 176.600 -0.476 0.000 0.966 286 E CA 1.206 57.447 56.400 -0.266 0.000 0.937 286 E CB 0.726 30.438 29.700 0.019 0.000 0.923 286 E HN 1.123 nan 8.360 nan 0.000 0.468 287 G N 1.775 109.887 108.800 -1.148 0.000 2.199 287 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 287 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 287 G C 0.174 174.477 174.900 -0.996 0.000 0.982 287 G CA 0.183 44.542 45.100 -1.235 0.000 0.632 287 G HN 0.403 nan 8.290 nan 0.000 0.529 288 V N 1.281 120.425 119.914 -1.284 0.000 2.459 288 V HA 0.807 4.927 4.120 -0.001 0.000 0.295 288 V C -0.228 175.156 176.094 -1.184 0.000 1.029 288 V CA -0.650 60.935 62.300 -1.191 0.000 0.874 288 V CB 1.257 32.271 31.823 -1.349 0.000 0.985 288 V HN 0.244 nan 8.190 nan 0.000 0.438 289 F N 2.124 121.881 119.950 -0.323 0.000 2.593 289 F HA 0.878 5.405 4.527 -0.000 0.000 0.320 289 F C 0.275 176.013 175.800 -0.104 0.000 1.060 289 F CA -0.874 57.007 58.000 -0.197 0.000 0.940 289 F CB 2.070 40.974 39.000 -0.161 0.000 1.268 289 F HN 0.525 nan 8.300 nan 0.000 0.475 290 A N 1.126 124.025 122.820 0.131 0.000 2.359 290 A HA 0.915 5.235 4.320 -0.001 0.000 0.303 290 A C -1.371 176.286 177.584 0.121 0.000 1.066 290 A CA -0.531 51.568 52.037 0.104 0.000 0.730 290 A CB 1.040 20.084 19.000 0.073 0.000 1.211 290 A HN 1.087 nan 8.150 nan 0.000 0.439 291 A N 1.439 124.326 122.820 0.112 0.000 2.413 291 A HA 1.005 5.324 4.320 -0.001 0.000 0.307 291 A C 0.538 178.185 177.584 0.105 0.000 1.087 291 A CA 0.158 52.254 52.037 0.098 0.000 0.750 291 A CB 1.065 20.111 19.000 0.077 0.000 1.296 291 A HN 2.902 nan 8.150 nan 0.000 0.423 292 G N 0.953 109.815 108.800 0.103 0.000 2.615 292 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.218 292 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.218 292 G C 0.069 175.050 174.900 0.134 0.000 1.339 292 G CA 0.464 45.630 45.100 0.110 0.000 0.884 292 G HN 0.748 nan 8.290 nan 0.000 0.559 293 D N -0.776 119.704 120.400 0.133 0.000 2.265 293 D HA -0.005 4.635 4.640 -0.001 0.000 0.208 293 D C 2.397 178.846 176.300 0.249 0.000 0.977 293 D CA 1.210 55.313 54.000 0.171 0.000 0.871 293 D CB -0.000 40.878 40.800 0.130 0.000 0.925 293 D HN 0.538 nan 8.370 nan 0.000 0.485 294 V N 0.491 120.512 119.914 0.179 0.000 3.078 294 V HA -0.174 3.946 4.120 -0.001 0.000 0.265 294 V C 0.788 177.044 176.094 0.270 0.000 1.122 294 V CA 1.521 63.912 62.300 0.152 0.000 1.141 294 V CB -0.201 31.692 31.823 0.115 0.000 0.735 294 V HN 0.303 nan 8.190 nan 0.000 0.498 295 Q N -0.534 119.449 119.800 0.305 0.000 2.088 295 Q HA 0.362 4.702 4.340 -0.001 0.000 0.270 295 Q C -0.520 175.607 176.000 0.211 0.000 0.854 295 Q CA -0.111 55.878 55.803 0.311 0.000 1.104 295 Q CB 0.355 29.212 28.738 0.197 0.000 1.251 295 Q HN 0.449 nan 8.270 nan 0.000 0.436 296 D N 0.731 121.243 120.400 0.186 0.000 2.613 296 D HA 0.161 4.801 4.640 -0.001 0.000 0.230 296 D C -0.171 176.034 176.300 -0.158 0.000 1.365 296 D CA -0.493 53.505 54.000 -0.002 0.000 0.976 296 D CB 1.181 42.037 40.800 0.094 0.000 1.415 296 D HN 0.248 nan 8.370 nan 0.000 0.589 297 K N 2.789 122.910 120.400 -0.465 0.000 2.358 297 K HA 0.223 4.543 4.320 -0.001 0.000 0.197 297 K C 1.274 177.691 176.600 -0.305 0.000 1.025 297 K CA -0.278 55.743 56.287 -0.443 0.000 1.104 297 K CB 0.715 32.786 32.500 -0.715 0.000 0.855 297 K HN 0.154 nan 8.250 nan 0.000 0.531 298 K N 0.024 120.223 120.400 -0.336 0.000 2.099 298 K HA 0.010 4.330 4.320 -0.001 0.000 0.203 298 K C 0.855 177.138 176.600 -0.528 0.000 1.047 298 K CA 0.877 56.874 56.287 -0.483 0.000 0.963 298 K CB 0.058 32.145 32.500 -0.687 0.000 0.759 298 K HN 0.125 nan 8.250 nan 0.000 0.451 299 Y N -0.116 120.134 120.300 -0.084 0.000 2.265 299 Y HA 0.257 4.806 4.550 -0.001 0.000 0.290 299 Y C 0.362 176.221 175.900 -0.069 0.000 1.137 299 Y CA 0.143 58.204 58.100 -0.065 0.000 1.147 299 Y CB 0.202 38.634 38.460 -0.046 0.000 1.104 299 Y HN -0.093 nan 8.280 nan 0.000 0.514 300 R N 0.887 121.446 120.500 0.100 0.000 3.332 300 R HA -0.142 4.198 4.340 -0.001 0.000 0.263 300 R C -1.186 175.135 176.300 0.036 0.000 1.053 300 R CA 0.116 56.222 56.100 0.010 0.000 0.705 300 R CB -1.842 28.386 30.300 -0.119 0.000 1.166 300 R HN 0.331 nan 8.270 nan 0.000 0.427 301 Q N -1.039 118.807 119.800 0.076 0.000 2.387 301 Q HA 0.531 4.870 4.340 -0.001 0.000 0.273 301 Q C 0.909 176.973 176.000 0.107 0.000 1.089 301 Q CA 0.221 56.069 55.803 0.076 0.000 0.824 301 Q CB 1.658 30.433 28.738 0.061 0.000 1.367 301 Q HN 0.207 nan 8.270 nan 0.000 0.443 302 A N 1.511 124.425 122.820 0.156 0.000 1.883 302 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 302 A C 1.761 179.524 177.584 0.298 0.000 1.186 302 A CA 1.728 53.916 52.037 0.252 0.000 0.624 302 A CB -0.485 18.707 19.000 0.320 0.000 0.822 302 A HN 0.664 nan 8.150 nan 0.000 0.444 303 I N 0.711 121.381 120.570 0.167 0.000 2.208 303 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 303 I C 2.691 178.777 176.117 -0.052 0.000 1.097 303 I CA 2.552 63.784 61.300 -0.112 0.000 1.363 303 I CB -0.541 37.246 38.000 -0.355 0.000 1.051 303 I HN 0.548 nan 8.210 nan 0.000 0.413 304 T N -1.485 113.055 114.554 -0.024 0.000 2.821 304 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 304 T C 2.012 176.722 174.700 0.016 0.000 1.046 304 T CA 0.962 63.035 62.100 -0.044 0.000 1.139 304 T CB -1.006 67.820 68.868 -0.071 0.000 0.871 304 T HN 0.309 nan 8.240 nan 0.000 0.454 305 A N 2.018 124.880 122.820 0.070 0.000 1.902 305 A HA 0.340 4.660 4.320 -0.001 0.000 0.217 305 A C 2.847 180.491 177.584 0.100 0.000 1.181 305 A CA 1.852 53.944 52.037 0.092 0.000 0.623 305 A CB -1.444 17.624 19.000 0.113 0.000 0.818 305 A HN 0.743 nan 8.150 nan 0.000 0.443 306 A N -0.297 122.606 122.820 0.139 0.000 1.892 306 A HA 0.036 4.356 4.320 -0.001 0.000 0.218 306 A C 2.469 180.097 177.584 0.073 0.000 1.188 306 A CA 2.166 54.298 52.037 0.159 0.000 0.631 306 A CB -1.553 17.604 19.000 0.262 0.000 0.822 306 A HN 0.797 nan 8.150 nan 0.000 0.447 307 G N -0.959 107.850 108.800 0.016 0.000 2.446 307 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 307 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 307 G C 1.965 176.839 174.900 -0.043 0.000 1.168 307 G CA 1.683 46.761 45.100 -0.037 0.000 0.771 307 G HN 0.633 nan 8.290 nan 0.000 0.551 308 S N 0.438 116.132 115.700 -0.009 0.000 2.402 308 S HA 0.033 4.503 4.470 -0.001 0.000 0.229 308 S C 2.481 177.082 174.600 0.001 0.000 1.021 308 S CA 1.741 59.942 58.200 0.002 0.000 0.974 308 S CB -0.632 62.591 63.200 0.038 0.000 0.800 308 S HN 0.468 nan 8.310 nan 0.000 0.484 309 G N 0.211 109.024 108.800 0.021 0.000 2.402 309 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 309 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 309 G C 1.862 176.744 174.900 -0.030 0.000 1.162 309 G CA 0.960 46.077 45.100 0.029 0.000 0.777 309 G HN 0.646 nan 8.290 nan 0.000 0.539 310 C N 0.583 119.827 119.300 -0.092 0.000 2.413 310 C HA -0.047 4.412 4.460 -0.001 0.000 0.277 310 C C 2.902 177.713 174.990 -0.299 0.000 1.228 310 C CA 1.669 60.495 59.018 -0.321 0.000 1.731 310 C CB -0.944 26.527 27.740 -0.448 0.000 2.042 310 C HN 0.476 nan 8.230 nan 0.000 0.468 311 M N 0.988 120.473 119.600 -0.191 0.000 2.108 311 M HA -0.131 4.348 4.480 -0.001 0.000 0.261 311 M C 2.526 178.736 176.300 -0.150 0.000 1.066 311 M CA 2.203 57.413 55.300 -0.149 0.000 1.107 311 M CB -0.489 32.061 32.600 -0.082 0.000 1.356 311 M HN 0.589 nan 8.290 nan 0.000 0.406 312 A N 0.245 122.995 122.820 -0.117 0.000 1.908 312 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 312 A C 2.341 179.757 177.584 -0.280 0.000 1.181 312 A CA 2.039 53.975 52.037 -0.167 0.000 0.627 312 A CB -1.054 17.929 19.000 -0.029 0.000 0.818 312 A HN 0.517 nan 8.150 nan 0.000 0.445 313 A N -0.014 122.712 122.820 -0.158 0.000 1.851 313 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 313 A C 2.172 179.669 177.584 -0.146 0.000 1.195 313 A CA 1.625 53.596 52.037 -0.110 0.000 0.622 313 A CB -0.784 18.222 19.000 0.009 0.000 0.831 313 A HN 0.494 nan 8.150 nan 0.000 0.444 314 L N -0.561 120.568 121.223 -0.155 0.000 2.079 314 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 314 L C 2.094 178.901 176.870 -0.106 0.000 1.081 314 L CA 1.502 56.280 54.840 -0.105 0.000 0.752 314 L CB -0.873 41.115 42.059 -0.119 0.000 0.896 314 L HN 0.308 nan 8.230 nan 0.000 0.433 315 D N 0.360 120.620 120.400 -0.232 0.000 2.117 315 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 315 D C 2.259 178.309 176.300 -0.416 0.000 0.987 315 D CA 1.536 55.379 54.000 -0.263 0.000 0.829 315 D CB -0.004 40.574 40.800 -0.370 0.000 0.961 315 D HN 0.307 nan 8.370 nan 0.000 0.460 316 A N 0.751 123.112 122.820 -0.765 0.000 1.898 316 A HA -0.186 4.134 4.320 -0.001 0.000 0.216 316 A C 2.117 179.724 177.584 0.038 0.000 1.181 316 A CA 1.709 53.492 52.037 -0.423 0.000 0.620 316 A CB -0.574 18.232 19.000 -0.323 0.000 0.819 316 A HN 0.270 nan 8.150 nan 0.000 0.442 317 E N -0.979 119.221 120.200 -0.000 0.000 2.085 317 E HA -0.286 4.064 4.350 -0.001 0.000 0.194 317 E C 1.989 178.653 176.600 0.106 0.000 0.994 317 E CA 1.288 57.727 56.400 0.065 0.000 0.801 317 E CB -0.353 29.378 29.700 0.051 0.000 0.743 317 E HN 0.793 nan 8.360 nan 0.000 0.453 318 H N -0.810 118.282 119.070 0.037 0.000 2.423 318 H HA -0.167 4.389 4.556 -0.001 0.000 0.297 318 H C 1.765 177.169 175.328 0.127 0.000 1.075 318 H CA 1.584 57.672 56.048 0.068 0.000 1.342 318 H CB -0.039 29.764 29.762 0.068 0.000 1.395 318 H HN 0.375 nan 8.280 nan 0.000 0.530 319 Y N 0.837 121.194 120.300 0.095 0.000 2.395 319 Y HA -0.027 4.522 4.550 -0.001 0.000 0.293 319 Y C 2.266 178.192 175.900 0.045 0.000 1.123 319 Y CA 0.637 58.803 58.100 0.109 0.000 1.227 319 Y CB -0.273 38.366 38.460 0.299 0.000 1.012 319 Y HN 0.079 nan 8.280 nan 0.000 0.552 320 L N 0.057 121.320 121.223 0.068 0.000 2.093 320 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 320 L C 2.314 179.103 176.870 -0.136 0.000 1.085 320 L CA 1.479 56.299 54.840 -0.034 0.000 0.755 320 L CB -0.470 41.633 42.059 0.073 0.000 0.904 320 L HN 0.281 nan 8.230 nan 0.000 0.435 321 Q N -0.101 119.621 119.800 -0.131 0.000 2.230 321 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 321 Q C 0.900 176.783 176.000 -0.194 0.000 0.963 321 Q CA 0.922 56.640 55.803 -0.143 0.000 0.866 321 Q CB 0.126 28.785 28.738 -0.132 0.000 0.931 321 Q HN 0.515 nan 8.270 nan 0.000 0.452 322 E N 0.125 120.160 120.200 -0.275 0.000 2.335 322 E HA 0.177 4.527 4.350 -0.001 0.000 0.191 322 E C -0.698 175.739 176.600 -0.272 0.000 1.077 322 E CA -0.177 56.072 56.400 -0.252 0.000 1.010 322 E CB 0.712 30.261 29.700 -0.253 0.000 1.141 322 E HN -0.055 nan 8.360 nan 0.000 0.452 323 V N 0.000 119.755 119.914 -0.265 0.000 2.409 323 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 323 V CA 0.000 62.142 62.300 -0.264 0.000 1.235 323 V CB 0.000 31.530 31.823 -0.489 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556