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 1u9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKRVLMVVT NHTTITDDHK TGLWLEEFAV PYLVFQEKGY DVKVASIQGG DATA SEQUENCE EVPLDPRSIN EKDPSWAEAE AALKHTARLS KDDAHGFDAI FLPGGHGTMF DATA SEQUENCE DFPDNETLQY VLQQFAEDGR IIAAVXHGPS GLVNATYKDG TPIVKGKTVT DATA SEQUENCE SFTDEEEREV GLDVHMPFLL ESTLRLRGAN FVRGGKWTDF SVRDGNLITG DATA SEQUENCE QNPQSSRSTA EKVVAALEER E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 S N 2.714 118.434 115.700 0.032 0.000 2.568 2 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 2 S C -0.152 174.456 174.600 0.013 0.000 1.338 2 S CA -0.406 57.833 58.200 0.065 0.000 1.045 2 S CB 0.574 63.840 63.200 0.109 0.000 0.873 2 S HN 0.557 nan 8.310 nan 0.000 0.516 3 K N 1.843 122.228 120.400 -0.025 0.000 2.380 3 K HA 0.195 4.515 4.320 -0.000 0.000 0.267 3 K C 0.174 176.672 176.600 -0.171 0.000 0.990 3 K CA 0.270 56.435 56.287 -0.203 0.000 0.946 3 K CB 0.244 32.430 32.500 -0.523 0.000 0.937 3 K HN 0.678 nan 8.250 nan 0.000 0.491 4 R N 0.659 121.078 120.500 -0.134 0.000 2.534 4 R HA 0.451 4.790 4.340 -0.000 0.000 0.301 4 R C -0.866 175.512 176.300 0.130 0.000 0.961 4 R CA -0.850 55.271 56.100 0.036 0.000 0.871 4 R CB 1.673 31.981 30.300 0.013 0.000 1.170 4 R HN 0.192 nan 8.270 nan 0.000 0.446 5 V N 4.162 124.157 119.914 0.135 0.000 2.487 5 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 5 V C -0.723 175.368 176.094 -0.005 0.000 1.028 5 V CA -0.936 61.357 62.300 -0.011 0.000 0.860 5 V CB 1.841 33.448 31.823 -0.360 0.000 0.991 5 V HN 0.505 nan 8.190 nan 0.000 0.427 6 L N 6.366 127.440 121.223 -0.249 0.000 2.264 6 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 6 L C -0.276 176.498 176.870 -0.160 0.000 1.044 6 L CA 0.219 54.743 54.840 -0.527 0.000 0.807 6 L CB 1.032 42.515 42.059 -0.961 0.000 1.192 6 L HN 0.634 nan 8.230 nan 0.000 0.425 7 M N 5.563 125.169 119.600 0.010 0.000 2.268 7 M HA 0.546 5.026 4.480 -0.000 0.000 0.344 7 M C -1.115 175.273 176.300 0.146 0.000 1.106 7 M CA -0.770 54.648 55.300 0.196 0.000 1.010 7 M CB 1.942 34.778 32.600 0.394 0.000 1.649 7 M HN 0.298 nan 8.290 nan 0.000 0.443 8 V N 4.064 124.065 119.914 0.146 0.000 2.531 8 V HA 0.642 4.762 4.120 -0.000 0.000 0.301 8 V C -0.318 175.945 176.094 0.281 0.000 1.034 8 V CA -0.843 61.514 62.300 0.095 0.000 0.865 8 V CB 1.829 33.592 31.823 -0.101 0.000 0.995 8 V HN 0.736 nan 8.190 nan 0.000 0.424 9 V N 1.248 121.319 119.914 0.263 0.000 3.046 9 V HA 0.759 4.879 4.120 -0.000 0.000 0.316 9 V C 0.103 176.378 176.094 0.301 0.000 1.104 9 V CA -0.564 61.909 62.300 0.288 0.000 1.006 9 V CB 1.876 33.726 31.823 0.045 0.000 1.058 9 V HN 0.771 nan 8.190 nan 0.000 0.440 10 T N 1.287 115.903 114.554 0.104 0.000 2.860 10 T HA 0.300 4.650 4.350 -0.000 0.000 0.299 10 T C 0.550 175.279 174.700 0.048 0.000 1.045 10 T CA 0.494 62.611 62.100 0.027 0.000 1.071 10 T CB 0.167 68.917 68.868 -0.195 0.000 0.985 10 T HN 0.952 nan 8.240 nan 0.000 0.537 11 N N 0.544 119.292 118.700 0.081 0.000 2.197 11 N HA 0.174 4.913 4.740 -0.000 0.000 0.228 11 N C -0.871 174.657 175.510 0.029 0.000 1.212 11 N CA -0.279 52.793 53.050 0.038 0.000 0.883 11 N CB 0.346 38.856 38.487 0.039 0.000 1.107 11 N HN 0.604 nan 8.380 nan 0.000 0.519 12 H N 0.079 119.137 119.070 -0.019 0.000 2.527 12 H HA 0.284 4.840 4.556 -0.000 0.000 0.321 12 H C 1.170 176.453 175.328 -0.075 0.000 1.087 12 H CA 0.269 56.297 56.048 -0.033 0.000 1.337 12 H CB 0.968 30.739 29.762 0.015 0.000 1.440 12 H HN 0.117 nan 8.280 nan 0.000 0.490 13 T N -0.695 113.533 114.554 -0.542 0.000 2.955 13 T HA 0.058 4.408 4.350 -0.000 0.000 0.251 13 T C 0.477 174.966 174.700 -0.352 0.000 1.002 13 T CA 0.235 62.148 62.100 -0.311 0.000 0.970 13 T CB -0.220 68.504 68.868 -0.240 0.000 1.091 13 T HN 0.616 nan 8.240 nan 0.000 0.495 14 T N 0.805 114.989 114.554 -0.618 0.000 2.780 14 T HA 0.693 5.043 4.350 -0.000 0.000 0.294 14 T C 0.804 175.288 174.700 -0.360 0.000 0.949 14 T CA -0.764 61.117 62.100 -0.365 0.000 1.074 14 T CB 0.903 69.582 68.868 -0.315 0.000 0.910 14 T HN 0.272 nan 8.240 nan 0.000 0.501 15 I N 1.699 122.090 120.570 -0.298 0.000 3.623 15 I HA 0.216 4.386 4.170 -0.000 0.000 0.253 15 I C 1.171 177.155 176.117 -0.222 0.000 1.144 15 I CA -0.282 60.827 61.300 -0.318 0.000 1.461 15 I CB 0.263 38.125 38.000 -0.231 0.000 1.575 15 I HN 0.802 nan 8.210 nan 0.000 0.445 16 T N -3.277 111.159 114.554 -0.196 0.000 2.804 16 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 16 T C 0.075 174.691 174.700 -0.140 0.000 1.099 16 T CA -0.580 61.418 62.100 -0.170 0.000 1.011 16 T CB 2.071 70.806 68.868 -0.222 0.000 1.291 16 T HN -0.077 nan 8.240 nan 0.000 0.523 17 D N 0.333 120.659 120.400 -0.125 0.000 2.178 17 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 17 D C 1.349 177.554 176.300 -0.157 0.000 0.980 17 D CA 1.291 55.220 54.000 -0.119 0.000 0.842 17 D CB -0.027 40.718 40.800 -0.093 0.000 0.948 17 D HN 0.796 nan 8.370 nan 0.000 0.472 18 D N -0.641 119.615 120.400 -0.240 0.000 2.328 18 D HA -0.084 4.555 4.640 -0.000 0.000 0.221 18 D C -0.581 175.397 176.300 -0.536 0.000 1.072 18 D CA 0.141 53.912 54.000 -0.381 0.000 0.850 18 D CB 0.075 40.598 40.800 -0.462 0.000 0.922 18 D HN 0.254 nan 8.370 nan 0.000 0.516 19 H N 0.008 119.007 119.070 -0.119 0.000 3.240 19 H HA 0.282 4.838 4.556 -0.000 0.000 0.326 19 H C -0.569 174.678 175.328 -0.135 0.000 1.015 19 H CA -0.941 55.034 56.048 -0.122 0.000 1.504 19 H CB 1.147 30.811 29.762 -0.164 0.000 1.754 19 H HN -0.204 nan 8.280 nan 0.000 0.505 20 K N 1.601 122.007 120.400 0.010 0.000 2.221 20 K HA 0.628 4.948 4.320 -0.000 0.000 0.243 20 K C 0.090 176.683 176.600 -0.012 0.000 0.968 20 K CA -0.640 55.620 56.287 -0.044 0.000 0.846 20 K CB 2.537 34.999 32.500 -0.063 0.000 1.141 20 K HN 0.544 nan 8.250 nan 0.000 0.434 21 T N -1.524 113.014 114.554 -0.026 0.000 2.590 21 T HA 0.811 5.161 4.350 -0.000 0.000 0.282 21 T C -0.640 174.060 174.700 0.001 0.000 0.989 21 T CA 0.083 62.201 62.100 0.030 0.000 1.091 21 T CB 1.458 70.380 68.868 0.091 0.000 1.460 21 T HN 0.739 nan 8.240 nan 0.000 0.499 22 G N 0.216 109.037 108.800 0.035 0.000 2.404 22 G HA2 0.387 4.346 3.960 -0.000 0.000 0.253 22 G HA3 0.387 4.346 3.960 -0.000 0.000 0.253 22 G C -1.764 173.148 174.900 0.019 0.000 1.253 22 G CA -0.283 44.818 45.100 0.002 0.000 0.917 22 G HN 0.940 nan 8.290 nan 0.000 0.480 23 L N 1.269 122.484 121.223 -0.015 0.000 2.416 23 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 23 L C 0.203 177.104 176.870 0.051 0.000 1.161 23 L CA -0.746 54.103 54.840 0.014 0.000 0.845 23 L CB 0.650 42.682 42.059 -0.045 0.000 1.119 23 L HN 0.590 nan 8.230 nan 0.000 0.464 24 W N 7.197 128.489 121.300 -0.012 0.000 2.481 24 W HA 0.074 4.734 4.660 -0.001 0.000 0.320 24 W C 0.759 177.289 176.519 0.017 0.000 1.209 24 W CA -0.707 56.647 57.345 0.015 0.000 1.400 24 W CB 1.071 30.548 29.460 0.029 0.000 1.361 24 W HN 0.821 nan 8.180 nan 0.000 0.456 25 L N 5.150 126.230 121.223 -0.238 0.000 2.021 25 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 25 L C 2.386 179.157 176.870 -0.166 0.000 1.074 25 L CA 2.595 57.346 54.840 -0.148 0.000 0.760 25 L CB -0.884 41.084 42.059 -0.151 0.000 0.889 25 L HN 0.629 nan 8.230 nan 0.000 0.433 26 E N -0.653 119.477 120.200 -0.117 0.000 2.118 26 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 26 E C 1.918 178.466 176.600 -0.087 0.000 0.992 26 E CA 1.507 57.753 56.400 -0.256 0.000 0.804 26 E CB -0.161 29.669 29.700 0.216 0.000 0.741 26 E HN 0.708 nan 8.360 nan 0.000 0.458 27 E N -0.631 119.682 120.200 0.188 0.000 2.268 27 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 27 E C 1.564 178.275 176.600 0.186 0.000 0.995 27 E CA 0.815 57.343 56.400 0.213 0.000 0.836 27 E CB -0.093 29.785 29.700 0.296 0.000 0.763 27 E HN 0.332 nan 8.360 nan 0.000 0.491 28 F N 0.795 120.728 119.950 -0.029 0.000 2.188 28 F HA 0.147 4.673 4.527 -0.000 0.000 0.289 28 F C 2.163 177.820 175.800 -0.239 0.000 1.082 28 F CA 1.063 59.011 58.000 -0.087 0.000 1.282 28 F CB -0.315 38.628 39.000 -0.096 0.000 1.060 28 F HN -0.077 nan 8.300 nan 0.000 0.493 29 A N -0.022 122.536 122.820 -0.437 0.000 1.898 29 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 29 A C 2.247 179.422 177.584 -0.682 0.000 1.181 29 A CA 1.904 53.513 52.037 -0.714 0.000 0.620 29 A CB -1.328 16.918 19.000 -1.257 0.000 0.819 29 A HN 0.278 nan 8.150 nan 0.000 0.442 30 V N 0.467 120.021 119.914 -0.600 0.000 2.307 30 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 30 V C -0.172 175.668 176.094 -0.423 0.000 1.045 30 V CA 2.450 64.552 62.300 -0.331 0.000 1.024 30 V CB -1.351 30.389 31.823 -0.138 0.000 0.651 30 V HN 0.370 nan 8.190 nan 0.000 0.449 31 P HA -0.205 nan 4.420 nan 0.000 0.215 31 P C 1.582 178.248 177.300 -1.056 0.000 1.153 31 P CA 1.526 64.019 63.100 -1.012 0.000 0.853 31 P CB -0.151 30.774 31.700 -1.291 0.000 0.788 32 Y N 0.409 120.179 120.300 -0.883 0.000 2.128 32 Y HA -0.221 4.329 4.550 -0.001 0.000 0.284 32 Y C 2.136 177.801 175.900 -0.390 0.000 1.154 32 Y CA 1.371 59.089 58.100 -0.636 0.000 1.149 32 Y CB -1.046 36.860 38.460 -0.924 0.000 0.976 32 Y HN -0.202 nan 8.280 nan 0.000 0.505 33 L N -0.573 120.493 121.223 -0.261 0.000 2.056 33 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 33 L C 2.287 179.004 176.870 -0.256 0.000 1.078 33 L CA 1.627 56.360 54.840 -0.178 0.000 0.749 33 L CB -1.046 40.994 42.059 -0.031 0.000 0.901 33 L HN 0.158 nan 8.230 nan 0.000 0.433 34 V N -0.205 119.494 119.914 -0.359 0.000 2.282 34 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 34 V C 2.407 178.332 176.094 -0.281 0.000 1.057 34 V CA 2.231 64.323 62.300 -0.348 0.000 1.032 34 V CB -0.858 30.686 31.823 -0.465 0.000 0.645 34 V HN 0.358 nan 8.190 nan 0.000 0.447 35 F N -0.133 119.670 119.950 -0.246 0.000 2.146 35 F HA -0.111 4.416 4.527 0.000 0.000 0.298 35 F C 2.618 178.229 175.800 -0.315 0.000 1.096 35 F CA 0.850 58.719 58.000 -0.219 0.000 1.275 35 F CB -1.222 37.743 39.000 -0.058 0.000 1.008 35 F HN 0.148 nan 8.300 nan 0.000 0.480 36 Q N 0.624 120.307 119.800 -0.194 0.000 2.084 36 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 36 Q C 2.114 178.010 176.000 -0.173 0.000 0.978 36 Q CA 1.484 57.155 55.803 -0.221 0.000 0.844 36 Q CB -0.610 27.931 28.738 -0.328 0.000 0.898 36 Q HN 0.542 nan 8.270 nan 0.000 0.426 37 E N 0.235 120.330 120.200 -0.176 0.000 2.153 37 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 37 E C 1.684 178.171 176.600 -0.187 0.000 0.988 37 E CA 0.634 56.948 56.400 -0.144 0.000 0.811 37 E CB 0.152 29.777 29.700 -0.124 0.000 0.746 37 E HN 0.065 nan 8.360 nan 0.000 0.466 38 K N -0.604 119.607 120.400 -0.315 0.000 2.486 38 K HA 0.019 4.339 4.320 -0.000 0.000 0.194 38 K C 1.091 177.452 176.600 -0.399 0.000 1.033 38 K CA 0.782 56.794 56.287 -0.458 0.000 1.004 38 K CB 0.639 32.561 32.500 -0.964 0.000 0.798 38 K HN 0.295 nan 8.250 nan 0.000 0.495 39 G N 1.162 109.811 108.800 -0.251 0.000 2.136 39 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.242 39 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.242 39 G C -0.211 174.726 174.900 0.062 0.000 0.989 39 G CA -0.130 44.922 45.100 -0.079 0.000 0.682 39 G HN 0.113 nan 8.290 nan 0.000 0.522 40 Y N 0.605 120.906 120.300 0.000 0.000 2.357 40 Y HA 0.477 5.027 4.550 0.000 0.000 0.340 40 Y C 0.781 176.681 175.900 -0.001 0.000 1.260 40 Y CA -1.405 56.691 58.100 -0.006 0.000 1.425 40 Y CB 0.530 38.971 38.460 -0.031 0.000 1.326 40 Y HN 0.153 nan 8.280 nan 0.000 0.580 41 D N 1.379 121.894 120.400 0.191 0.000 2.380 41 D HA 0.312 4.952 4.640 -0.000 0.000 0.230 41 D C -1.224 175.181 176.300 0.174 0.000 1.154 41 D CA -0.079 54.005 54.000 0.141 0.000 0.859 41 D CB 0.280 41.143 40.800 0.105 0.000 1.045 41 D HN 0.193 nan 8.370 nan 0.000 0.495 42 V N 4.898 124.911 119.914 0.166 0.000 2.398 42 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 42 V C 0.390 176.636 176.094 0.253 0.000 1.026 42 V CA -0.907 61.507 62.300 0.191 0.000 0.868 42 V CB 1.409 33.314 31.823 0.137 0.000 0.982 42 V HN 0.407 nan 8.190 nan 0.000 0.443 43 K N 4.050 124.600 120.400 0.250 0.000 2.240 43 K HA 0.579 4.899 4.320 -0.000 0.000 0.271 43 K C -1.107 175.598 176.600 0.175 0.000 1.018 43 K CA -0.484 55.938 56.287 0.225 0.000 0.874 43 K CB 1.506 34.148 32.500 0.236 0.000 1.098 43 K HN 0.509 nan 8.250 nan 0.000 0.458 44 V N 4.199 124.244 119.914 0.219 0.000 2.334 44 V HA 0.464 4.584 4.120 -0.000 0.000 0.267 44 V C -0.042 176.111 176.094 0.097 0.000 1.040 44 V CA -0.609 61.815 62.300 0.207 0.000 0.866 44 V CB 0.552 32.513 31.823 0.230 0.000 1.019 44 V HN 0.898 nan 8.190 nan 0.000 0.468 45 A N 4.413 127.271 122.820 0.065 0.000 2.354 45 A HA 0.999 5.319 4.320 -0.000 0.000 0.321 45 A C 0.021 177.618 177.584 0.023 0.000 1.125 45 A CA -0.310 51.746 52.037 0.032 0.000 0.799 45 A CB 1.962 20.968 19.000 0.010 0.000 1.293 45 A HN 0.948 nan 8.150 nan 0.000 0.452 46 S N 0.100 115.814 115.700 0.024 0.000 2.661 46 S HA 0.569 5.039 4.470 -0.000 0.000 0.285 46 S C 0.620 175.259 174.600 0.066 0.000 1.138 46 S CA -0.676 57.556 58.200 0.053 0.000 0.855 46 S CB 0.569 63.781 63.200 0.019 0.000 1.136 46 S HN 0.452 nan 8.310 nan 0.000 0.484 47 I N 0.951 121.591 120.570 0.116 0.000 2.163 47 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 47 I C 2.207 178.366 176.117 0.070 0.000 1.085 47 I CA 1.738 63.100 61.300 0.104 0.000 1.347 47 I CB -1.319 36.786 38.000 0.175 0.000 1.044 47 I HN 0.684 nan 8.210 nan 0.000 0.408 48 Q N 0.137 119.975 119.800 0.062 0.000 2.396 48 Q HA 0.248 4.587 4.340 -0.000 0.000 0.209 48 Q C 1.089 177.107 176.000 0.031 0.000 0.906 48 Q CA 0.651 56.480 55.803 0.043 0.000 0.927 48 Q CB 0.652 29.412 28.738 0.036 0.000 1.069 48 Q HN 0.555 nan 8.270 nan 0.000 0.523 49 G N 0.176 108.993 108.800 0.028 0.000 2.828 49 G HA2 0.049 4.009 3.960 -0.000 0.000 0.463 49 G HA3 0.049 4.009 3.960 -0.000 0.000 0.463 49 G C 0.318 175.224 174.900 0.010 0.000 1.394 49 G CA -0.152 44.962 45.100 0.023 0.000 0.862 49 G HN 0.744 nan 8.290 nan 0.000 0.540 50 G N -0.702 108.107 108.800 0.014 0.000 2.584 50 G HA2 0.179 4.139 3.960 -0.000 0.000 0.229 50 G HA3 0.179 4.139 3.960 -0.000 0.000 0.229 50 G C 0.144 175.026 174.900 -0.029 0.000 1.320 50 G CA 1.138 46.243 45.100 0.007 0.000 0.891 50 G HN 2.009 nan 8.290 nan 0.000 0.573 51 E N -0.390 119.790 120.200 -0.034 0.000 2.180 51 E HA 0.448 4.798 4.350 -0.000 0.000 0.283 51 E C 0.336 176.886 176.600 -0.083 0.000 1.061 51 E CA -0.622 55.738 56.400 -0.066 0.000 0.861 51 E CB 0.693 30.365 29.700 -0.047 0.000 1.056 51 E HN 0.502 nan 8.360 nan 0.000 0.407 52 V N 7.937 127.777 119.914 -0.123 0.000 2.530 52 V HA 0.211 4.331 4.120 -0.000 0.000 0.282 52 V C -1.746 174.280 176.094 -0.114 0.000 1.048 52 V CA -1.318 60.908 62.300 -0.124 0.000 0.997 52 V CB 0.935 32.646 31.823 -0.187 0.000 0.987 52 V HN 0.757 nan 8.190 nan 0.000 0.477 53 P HA 0.351 nan 4.420 nan 0.000 0.279 53 P C -1.043 176.201 177.300 -0.092 0.000 1.239 53 P CA -0.319 62.727 63.100 -0.089 0.000 0.789 53 P CB 1.073 32.723 31.700 -0.084 0.000 0.933 54 L N 1.989 123.153 121.223 -0.099 0.000 2.322 54 L HA 0.336 4.676 4.340 -0.000 0.000 0.279 54 L C 0.907 177.709 176.870 -0.113 0.000 1.036 54 L CA -0.912 53.859 54.840 -0.115 0.000 0.807 54 L CB 1.093 43.074 42.059 -0.132 0.000 1.226 54 L HN 0.372 nan 8.230 nan 0.000 0.433 55 D N 4.204 124.532 120.400 -0.119 0.000 2.487 55 D HA 0.011 4.651 4.640 -0.000 0.000 0.243 55 D C -1.685 174.508 176.300 -0.178 0.000 1.154 55 D CA -1.136 52.807 54.000 -0.096 0.000 0.876 55 D CB 1.737 42.531 40.800 -0.011 0.000 1.161 55 D HN 0.252 nan 8.370 nan 0.000 0.478 56 P HA -0.078 nan 4.420 nan 0.000 0.222 56 P C 1.032 178.251 177.300 -0.135 0.000 1.147 56 P CA 0.625 63.662 63.100 -0.106 0.000 0.790 56 P CB 0.273 31.942 31.700 -0.053 0.000 0.780 57 R N -0.031 120.387 120.500 -0.137 0.000 2.307 57 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 57 R C 1.696 177.748 176.300 -0.413 0.000 1.000 57 R CA 0.960 56.991 56.100 -0.116 0.000 1.023 57 R CB -0.864 29.530 30.300 0.156 0.000 0.908 57 R HN 0.325 nan 8.270 nan 0.000 0.473 58 S N -0.438 114.810 115.700 -0.754 0.000 2.539 58 S HA 0.081 4.551 4.470 -0.000 0.000 0.221 58 S C 1.450 175.791 174.600 -0.432 0.000 0.987 58 S CA -0.497 57.063 58.200 -1.067 0.000 0.929 58 S CB -0.167 61.946 63.200 -1.812 0.000 0.832 58 S HN 0.385 nan 8.310 nan 0.000 0.492 59 I N -2.254 118.166 120.570 -0.249 0.000 3.976 59 I HA 0.485 4.655 4.170 -0.000 0.000 0.337 59 I C 0.769 176.853 176.117 -0.056 0.000 1.359 59 I CA -0.326 60.909 61.300 -0.108 0.000 1.098 59 I CB -0.068 37.871 38.000 -0.101 0.000 1.027 59 I HN -0.042 nan 8.210 nan 0.000 0.394 60 N N 1.726 120.391 118.700 -0.058 0.000 2.373 60 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 60 N C 0.277 175.767 175.510 -0.035 0.000 1.082 60 N CA 0.655 53.682 53.050 -0.038 0.000 0.885 60 N CB 0.274 38.743 38.487 -0.031 0.000 0.977 60 N HN 0.422 nan 8.380 nan 0.000 0.462 61 E N 0.583 120.767 120.200 -0.028 0.000 4.044 61 E HA 0.159 4.509 4.350 -0.000 0.000 0.216 61 E C -0.643 175.844 176.600 -0.188 0.000 1.104 61 E CA -0.150 56.207 56.400 -0.072 0.000 1.383 61 E CB 0.401 30.083 29.700 -0.030 0.000 1.195 61 E HN 0.169 nan 8.360 nan 0.000 0.442 62 K N 1.354 121.646 120.400 -0.179 0.000 2.451 62 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 62 K C 0.242 176.455 176.600 -0.646 0.000 1.020 62 K CA -0.005 56.070 56.287 -0.353 0.000 1.008 62 K CB 0.758 33.227 32.500 -0.052 0.000 0.917 62 K HN 0.059 nan 8.250 nan 0.000 0.478 63 D N 3.562 123.118 120.400 -1.408 0.000 2.350 63 D HA 0.053 4.693 4.640 -0.000 0.000 0.249 63 D C -1.708 174.224 176.300 -0.614 0.000 1.119 63 D CA -2.206 51.148 54.000 -1.077 0.000 0.886 63 D CB 1.390 41.278 40.800 -1.520 0.000 1.195 63 D HN 0.180 nan 8.370 nan 0.000 0.437 64 P HA -0.145 nan 4.420 nan 0.000 0.218 64 P C 1.259 178.517 177.300 -0.070 0.000 1.146 64 P CA 1.150 64.161 63.100 -0.148 0.000 0.813 64 P CB 0.094 31.730 31.700 -0.106 0.000 0.778 65 S N -2.579 113.068 115.700 -0.087 0.000 2.474 65 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 65 S C 1.262 176.027 174.600 0.275 0.000 0.997 65 S CA 0.447 58.694 58.200 0.077 0.000 0.949 65 S CB -1.221 62.037 63.200 0.096 0.000 0.766 65 S HN 0.147 nan 8.310 nan 0.000 0.517 66 W N 1.941 123.256 121.300 0.026 0.000 3.292 66 W HA 0.582 5.243 4.660 0.000 0.000 0.263 66 W C 2.282 178.825 176.519 0.039 0.000 1.318 66 W CA -1.194 56.173 57.345 0.037 0.000 1.663 66 W CB -1.442 28.034 29.460 0.027 0.000 1.114 66 W HN 0.451 nan 8.180 nan 0.000 0.706 67 A N 0.867 123.826 122.820 0.232 0.000 1.892 67 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 67 A C 1.920 179.587 177.584 0.138 0.000 1.188 67 A CA 2.026 54.152 52.037 0.149 0.000 0.631 67 A CB -0.556 18.505 19.000 0.102 0.000 0.822 67 A HN 0.335 nan 8.150 nan 0.000 0.447 68 E N -0.498 119.801 120.200 0.165 0.000 2.106 68 E HA -0.011 4.339 4.350 -0.000 0.000 0.192 68 E C 2.306 178.968 176.600 0.102 0.000 0.984 68 E CA 0.795 57.300 56.400 0.174 0.000 0.806 68 E CB -0.280 29.569 29.700 0.248 0.000 0.750 68 E HN 0.624 nan 8.360 nan 0.000 0.458 69 A N 1.456 124.314 122.820 0.064 0.000 1.877 69 A HA -0.269 4.050 4.320 -0.000 0.000 0.216 69 A C 1.927 179.483 177.584 -0.046 0.000 1.186 69 A CA 1.676 53.601 52.037 -0.187 0.000 0.620 69 A CB -0.455 18.480 19.000 -0.109 0.000 0.822 69 A HN 0.161 nan 8.150 nan 0.000 0.443 70 E N -0.261 119.955 120.200 0.028 0.000 2.077 70 E HA -0.102 4.247 4.350 -0.000 0.000 0.193 70 E C 2.280 178.836 176.600 -0.074 0.000 0.989 70 E CA 1.081 57.477 56.400 -0.006 0.000 0.800 70 E CB -0.304 29.434 29.700 0.063 0.000 0.746 70 E HN 0.625 nan 8.360 nan 0.000 0.452 71 A N 1.339 124.137 122.820 -0.036 0.000 1.930 71 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 71 A C 2.394 179.837 177.584 -0.235 0.000 1.175 71 A CA 1.521 53.529 52.037 -0.049 0.000 0.627 71 A CB -0.667 18.375 19.000 0.070 0.000 0.815 71 A HN 0.292 nan 8.150 nan 0.000 0.443 72 A N -0.179 122.501 122.820 -0.234 0.000 1.940 72 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 72 A C 2.032 179.295 177.584 -0.536 0.000 1.176 72 A CA 1.524 53.340 52.037 -0.369 0.000 0.631 72 A CB -0.602 18.278 19.000 -0.199 0.000 0.814 72 A HN 0.487 nan 8.150 nan 0.000 0.446 73 L N -0.947 120.003 121.223 -0.455 0.000 2.465 73 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 73 L C 2.049 178.709 176.870 -0.350 0.000 1.145 73 L CA 0.831 55.393 54.840 -0.462 0.000 0.834 73 L CB -0.228 41.551 42.059 -0.466 0.000 0.944 73 L HN 0.360 nan 8.230 nan 0.000 0.451 74 K N -0.225 119.952 120.400 -0.372 0.000 2.418 74 K HA -0.006 4.314 4.320 -0.000 0.000 0.195 74 K C 0.283 176.801 176.600 -0.136 0.000 1.035 74 K CA 0.577 56.739 56.287 -0.208 0.000 1.003 74 K CB 0.124 32.572 32.500 -0.085 0.000 0.793 74 K HN 0.544 nan 8.250 nan 0.000 0.494 75 H N -0.669 118.377 119.070 -0.041 0.000 2.823 75 H HA 0.128 4.684 4.556 -0.000 0.000 0.222 75 H C -0.514 174.808 175.328 -0.010 0.000 1.414 75 H CA -0.621 55.417 56.048 -0.017 0.000 1.289 75 H CB -0.641 29.122 29.762 0.001 0.000 1.970 75 H HN -0.109 nan 8.280 nan 0.000 0.517 76 T N -0.747 113.791 114.554 -0.027 0.000 2.860 76 T HA 0.572 4.921 4.350 -0.000 0.000 0.299 76 T C 0.863 175.594 174.700 0.052 0.000 1.045 76 T CA -0.241 61.854 62.100 -0.008 0.000 1.071 76 T CB 1.676 70.501 68.868 -0.071 0.000 0.985 76 T HN 0.585 nan 8.240 nan 0.000 0.537 77 A N 1.888 124.748 122.820 0.067 0.000 2.371 77 A HA 0.467 4.787 4.320 -0.000 0.000 0.257 77 A C 0.617 178.232 177.584 0.051 0.000 1.089 77 A CA -0.752 51.328 52.037 0.071 0.000 0.794 77 A CB 0.079 19.134 19.000 0.091 0.000 1.029 77 A HN 0.969 nan 8.150 nan 0.000 0.488 78 R N 1.825 122.355 120.500 0.050 0.000 2.267 78 R HA 0.334 4.674 4.340 -0.000 0.000 0.319 78 R C -0.453 175.874 176.300 0.044 0.000 1.067 78 R CA -0.620 55.506 56.100 0.042 0.000 0.936 78 R CB 0.226 30.550 30.300 0.039 0.000 1.006 78 R HN 0.671 nan 8.270 nan 0.000 0.452 79 L N 3.454 124.697 121.223 0.034 0.000 2.525 79 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 79 L C -0.394 176.499 176.870 0.038 0.000 1.218 79 L CA 1.220 56.076 54.840 0.027 0.000 0.878 79 L CB 1.156 43.215 42.059 -0.001 0.000 1.127 79 L HN 0.698 nan 8.230 nan 0.000 0.492 80 S N 3.061 118.795 115.700 0.056 0.000 2.599 80 S HA 0.447 4.917 4.470 -0.000 0.000 0.294 80 S C 0.737 175.386 174.600 0.082 0.000 1.094 80 S CA -0.738 57.497 58.200 0.058 0.000 0.931 80 S CB 1.489 64.731 63.200 0.071 0.000 1.093 80 S HN 0.748 nan 8.310 nan 0.000 0.488 81 K N 0.979 121.408 120.400 0.048 0.000 2.280 81 K HA -0.086 4.234 4.320 -0.000 0.000 0.202 81 K C 0.636 177.343 176.600 0.179 0.000 1.047 81 K CA 1.307 57.643 56.287 0.081 0.000 0.942 81 K CB -0.155 32.237 32.500 -0.180 0.000 0.739 81 K HN 0.541 nan 8.250 nan 0.000 0.457 82 D N 1.442 121.928 120.400 0.143 0.000 2.221 82 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 82 D C 1.091 177.538 176.300 0.244 0.000 0.982 82 D CA 1.061 55.169 54.000 0.180 0.000 0.857 82 D CB -0.174 40.705 40.800 0.132 0.000 0.934 82 D HN 0.170 nan 8.370 nan 0.000 0.475 83 D N 0.220 120.770 120.400 0.252 0.000 2.378 83 D HA -0.006 4.634 4.640 -0.000 0.000 0.227 83 D C 1.681 178.204 176.300 0.373 0.000 1.012 83 D CA 0.203 54.417 54.000 0.357 0.000 0.905 83 D CB 0.037 40.961 40.800 0.206 0.000 0.895 83 D HN 0.135 nan 8.370 nan 0.000 0.532 84 A N -0.049 122.909 122.820 0.229 0.000 2.119 84 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 84 A C 0.405 177.700 177.584 -0.482 0.000 1.153 84 A CA 0.876 52.903 52.037 -0.017 0.000 0.692 84 A CB -0.178 18.764 19.000 -0.096 0.000 0.799 84 A HN 0.261 nan 8.150 nan 0.000 0.458 85 H N -4.122 115.003 119.070 0.093 0.000 2.865 85 H HA 0.532 5.089 4.556 0.001 0.000 0.372 85 H C 0.869 176.147 175.328 -0.082 0.000 1.173 85 H CA -0.089 55.924 56.048 -0.058 0.000 1.147 85 H CB 1.717 31.451 29.762 -0.046 0.000 1.805 85 H HN 0.314 nan 8.280 nan 0.000 0.553 86 G N 0.354 109.091 108.800 -0.105 0.000 2.176 86 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 86 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 86 G C -0.579 173.926 174.900 -0.657 0.000 0.986 86 G CA -0.277 44.602 45.100 -0.368 0.000 0.643 86 G HN 0.350 nan 8.290 nan 0.000 0.522 87 F N 0.660 120.558 119.950 -0.087 0.000 2.532 87 F HA 0.517 5.044 4.527 -0.000 0.000 0.321 87 F C 0.880 176.630 175.800 -0.084 0.000 1.089 87 F CA -1.038 56.949 58.000 -0.023 0.000 0.926 87 F CB 1.517 40.629 39.000 0.188 0.000 1.168 87 F HN -0.096 nan 8.300 nan 0.000 0.459 88 D N 1.341 121.815 120.400 0.123 0.000 2.289 88 D HA 0.201 4.841 4.640 -0.000 0.000 0.207 88 D C 0.310 176.682 176.300 0.120 0.000 0.966 88 D CA 0.755 54.773 54.000 0.028 0.000 0.868 88 D CB 0.561 41.312 40.800 -0.082 0.000 0.943 88 D HN 0.414 nan 8.370 nan 0.000 0.514 89 A N 0.474 123.432 122.820 0.231 0.000 2.572 89 A HA 0.625 4.945 4.320 -0.000 0.000 0.295 89 A C -1.427 176.246 177.584 0.148 0.000 1.072 89 A CA -0.622 51.525 52.037 0.183 0.000 0.691 89 A CB 1.977 20.957 19.000 -0.033 0.000 1.291 89 A HN 0.096 nan 8.150 nan 0.000 0.404 90 I N 0.673 121.155 120.570 -0.148 0.000 2.569 90 I HA 0.777 4.947 4.170 -0.000 0.000 0.296 90 I C -1.846 174.192 176.117 -0.132 0.000 1.028 90 I CA -1.100 59.967 61.300 -0.390 0.000 1.082 90 I CB 1.546 38.898 38.000 -1.080 0.000 1.264 90 I HN 0.668 nan 8.210 nan 0.000 0.429 91 F N 7.608 127.472 119.950 -0.143 0.000 2.518 91 F HA 0.538 5.065 4.527 -0.001 0.000 0.323 91 F C -1.465 174.360 175.800 0.041 0.000 1.129 91 F CA -0.622 57.383 58.000 0.008 0.000 0.920 91 F CB 1.473 40.572 39.000 0.165 0.000 1.160 91 F HN 0.197 nan 8.300 nan 0.000 0.440 92 L N 8.298 129.428 121.223 -0.155 0.000 2.313 92 L HA 0.425 4.765 4.340 -0.000 0.000 0.273 92 L C -2.422 174.527 176.870 0.131 0.000 1.028 92 L CA -1.928 52.964 54.840 0.086 0.000 0.871 92 L CB 0.880 42.971 42.059 0.054 0.000 1.242 92 L HN 0.398 nan 8.230 nan 0.000 0.434 93 P HA 0.117 nan 4.420 nan 0.000 0.271 93 P C 0.214 177.638 177.300 0.206 0.000 1.244 93 P CA -0.109 63.195 63.100 0.339 0.000 0.793 93 P CB 0.903 32.858 31.700 0.424 0.000 0.984 94 G N -1.134 107.759 108.800 0.156 0.000 2.945 94 G HA2 0.624 4.584 3.960 -0.000 0.000 0.156 94 G HA3 0.624 4.584 3.960 -0.000 0.000 0.156 94 G C -0.117 174.826 174.900 0.073 0.000 1.375 94 G CA -0.485 44.653 45.100 0.064 0.000 1.039 94 G HN 0.829 nan 8.290 nan 0.000 0.586 95 G N -2.599 106.240 108.800 0.065 0.000 2.650 95 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 95 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 95 G C 0.113 174.883 174.900 -0.217 0.000 1.205 95 G CA 0.341 45.480 45.100 0.065 0.000 0.781 95 G HN 0.843 nan 8.290 nan 0.000 0.648 96 H N 0.892 119.817 119.070 -0.242 0.000 2.489 96 H HA 0.048 4.603 4.556 -0.000 0.000 0.293 96 H C 2.739 178.009 175.328 -0.096 0.000 1.066 96 H CA 2.394 58.197 56.048 -0.408 0.000 1.305 96 H CB 0.193 29.800 29.762 -0.258 0.000 1.386 96 H HN 0.797 nan 8.280 nan 0.000 0.551 97 G N 0.050 108.910 108.800 0.099 0.000 2.469 97 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 97 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 97 G C 1.925 176.829 174.900 0.007 0.000 1.136 97 G CA 1.563 46.763 45.100 0.167 0.000 0.759 97 G HN 0.548 nan 8.290 nan 0.000 0.562 98 T N -0.952 113.437 114.554 -0.275 0.000 2.803 98 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 98 T C 2.311 176.843 174.700 -0.281 0.000 1.052 98 T CA 1.429 63.170 62.100 -0.598 0.000 1.136 98 T CB -0.254 68.089 68.868 -0.874 0.000 0.864 98 T HN 0.116 nan 8.240 nan 0.000 0.467 99 M N 0.207 119.642 119.600 -0.274 0.000 2.358 99 M HA 0.125 4.604 4.480 -0.000 0.000 0.264 99 M C 1.425 177.399 176.300 -0.544 0.000 1.064 99 M CA 1.106 56.146 55.300 -0.434 0.000 1.093 99 M CB -1.090 31.078 32.600 -0.720 0.000 1.401 99 M HN 0.364 nan 8.290 nan 0.000 0.440 100 F N 0.228 120.028 119.950 -0.249 0.000 2.678 100 F HA -0.014 4.512 4.527 -0.000 0.000 0.291 100 F C 1.714 177.380 175.800 -0.223 0.000 1.123 100 F CA 0.402 58.183 58.000 -0.365 0.000 1.395 100 F CB -0.047 38.338 39.000 -1.024 0.000 1.121 100 F HN 0.241 nan 8.300 nan 0.000 0.592 101 D N -2.072 118.369 120.400 0.068 0.000 2.500 101 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 101 D C 1.374 177.890 176.300 0.359 0.000 1.159 101 D CA 0.236 54.353 54.000 0.194 0.000 0.828 101 D CB -0.640 40.304 40.800 0.240 0.000 1.039 101 D HN 0.036 nan 8.370 nan 0.000 0.512 102 F N 1.607 121.588 119.950 0.052 0.000 2.274 102 F HA 0.235 4.762 4.527 0.000 0.000 0.288 102 F C -0.612 175.213 175.800 0.042 0.000 1.069 102 F CA -0.272 57.755 58.000 0.044 0.000 1.343 102 F CB -1.756 37.270 39.000 0.042 0.000 1.089 102 F HN -0.028 nan 8.300 nan 0.000 0.517 103 P HA -0.123 nan 4.420 nan 0.000 0.218 103 P C 0.315 177.652 177.300 0.062 0.000 1.149 103 P CA 1.661 64.845 63.100 0.140 0.000 0.817 103 P CB 0.070 31.869 31.700 0.165 0.000 0.785 104 D N -1.349 119.099 120.400 0.079 0.000 2.402 104 D HA 0.027 4.667 4.640 -0.000 0.000 0.216 104 D C 0.404 176.737 176.300 0.054 0.000 1.128 104 D CA -0.064 53.965 54.000 0.049 0.000 0.833 104 D CB -0.366 40.466 40.800 0.053 0.000 0.971 104 D HN 0.144 nan 8.370 nan 0.000 0.503 105 N N 1.862 120.599 118.700 0.062 0.000 2.411 105 N HA -0.030 4.710 4.740 -0.000 0.000 0.259 105 N C 1.168 176.694 175.510 0.027 0.000 1.103 105 N CA 0.095 53.175 53.050 0.050 0.000 0.954 105 N CB 1.388 39.908 38.487 0.056 0.000 1.085 105 N HN -0.000 nan 8.380 nan 0.000 0.485 106 E N 2.579 122.798 120.200 0.032 0.000 2.153 106 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 106 E C 1.162 177.794 176.600 0.053 0.000 0.988 106 E CA 1.618 58.041 56.400 0.037 0.000 0.811 106 E CB -0.357 29.361 29.700 0.030 0.000 0.746 106 E HN 0.491 nan 8.360 nan 0.000 0.466 107 T N 0.975 115.548 114.554 0.033 0.000 2.708 107 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 107 T C 1.632 176.364 174.700 0.053 0.000 1.037 107 T CA 1.296 63.421 62.100 0.043 0.000 1.146 107 T CB -0.392 68.486 68.868 0.017 0.000 0.865 107 T HN 0.141 nan 8.240 nan 0.000 0.435 108 L N 1.095 122.305 121.223 -0.021 0.000 2.083 108 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 108 L C 2.457 179.284 176.870 -0.072 0.000 1.083 108 L CA 1.694 56.471 54.840 -0.104 0.000 0.752 108 L CB -0.723 41.191 42.059 -0.242 0.000 0.899 108 L HN 0.246 nan 8.230 nan 0.000 0.433 109 Q N -1.853 117.932 119.800 -0.024 0.000 2.084 109 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 109 Q C 2.149 178.153 176.000 0.008 0.000 0.978 109 Q CA 2.228 58.019 55.803 -0.021 0.000 0.844 109 Q CB -0.450 28.291 28.738 0.004 0.000 0.898 109 Q HN 0.649 nan 8.270 nan 0.000 0.426 110 Y N 0.560 120.835 120.300 -0.042 0.000 2.145 110 Y HA -0.242 4.308 4.550 -0.000 0.000 0.286 110 Y C 2.068 177.958 175.900 -0.017 0.000 1.145 110 Y CA 1.212 59.299 58.100 -0.021 0.000 1.148 110 Y CB -0.147 38.312 38.460 -0.003 0.000 0.981 110 Y HN -0.149 nan 8.280 nan 0.000 0.507 111 V N 0.535 120.511 119.914 0.104 0.000 2.287 111 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 111 V C 2.426 178.523 176.094 0.006 0.000 1.053 111 V CA 2.204 64.541 62.300 0.062 0.000 1.027 111 V CB -0.814 31.049 31.823 0.067 0.000 0.646 111 V HN 0.448 nan 8.190 nan 0.000 0.447 112 L N -0.468 120.693 121.223 -0.103 0.000 2.093 112 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 112 L C 2.656 179.442 176.870 -0.140 0.000 1.085 112 L CA 1.865 56.617 54.840 -0.147 0.000 0.755 112 L CB -0.574 41.371 42.059 -0.190 0.000 0.904 112 L HN 0.425 nan 8.230 nan 0.000 0.435 113 Q N -0.419 119.266 119.800 -0.192 0.000 2.061 113 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 113 Q C 2.290 178.157 176.000 -0.221 0.000 0.984 113 Q CA 1.594 57.249 55.803 -0.246 0.000 0.846 113 Q CB 0.075 28.666 28.738 -0.246 0.000 0.902 113 Q HN 0.450 nan 8.270 nan 0.000 0.421 114 Q N -0.450 119.193 119.800 -0.262 0.000 2.079 114 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 114 Q C 1.980 177.897 176.000 -0.140 0.000 0.974 114 Q CA 1.163 56.818 55.803 -0.248 0.000 0.840 114 Q CB -0.358 28.108 28.738 -0.453 0.000 0.898 114 Q HN 0.403 nan 8.270 nan 0.000 0.430 115 F N 1.111 120.933 119.950 -0.212 0.000 2.120 115 F HA -0.242 4.285 4.527 0.000 0.000 0.300 115 F C 2.462 178.198 175.800 -0.108 0.000 1.095 115 F CA 1.341 59.259 58.000 -0.136 0.000 1.249 115 F CB -0.679 38.245 39.000 -0.126 0.000 0.995 115 F HN 0.083 nan 8.300 nan 0.000 0.480 116 A N -0.298 122.529 122.820 0.012 0.000 1.873 116 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 116 A C 2.192 179.833 177.584 0.094 0.000 1.186 116 A CA 1.578 53.570 52.037 -0.075 0.000 0.616 116 A CB -0.641 18.067 19.000 -0.486 0.000 0.823 116 A HN 0.288 nan 8.150 nan 0.000 0.442 117 E N 0.318 120.551 120.200 0.056 0.000 2.160 117 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 117 E C 0.541 177.195 176.600 0.090 0.000 0.991 117 E CA 1.355 57.845 56.400 0.150 0.000 0.810 117 E CB -0.280 29.460 29.700 0.067 0.000 0.742 117 E HN 0.574 nan 8.360 nan 0.000 0.466 118 D N -1.003 119.415 120.400 0.030 0.000 2.340 118 D HA 0.126 4.766 4.640 -0.000 0.000 0.217 118 D C 0.964 177.267 176.300 0.006 0.000 1.081 118 D CA 0.612 54.613 54.000 0.001 0.000 0.842 118 D CB 0.668 41.434 40.800 -0.058 0.000 0.934 118 D HN 0.234 nan 8.370 nan 0.000 0.511 119 G N 1.510 110.336 108.800 0.044 0.000 2.160 119 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 119 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 119 G C 0.420 175.343 174.900 0.039 0.000 1.008 119 G CA -0.075 45.053 45.100 0.047 0.000 0.724 119 G HN 0.283 nan 8.290 nan 0.000 0.514 120 R N -1.071 119.459 120.500 0.049 0.000 2.549 120 R HA 0.683 5.023 4.340 -0.000 0.000 0.259 120 R C 0.691 177.074 176.300 0.138 0.000 1.095 120 R CA -0.861 55.286 56.100 0.080 0.000 1.148 120 R CB 0.739 31.053 30.300 0.024 0.000 1.181 120 R HN 0.231 nan 8.270 nan 0.000 0.571 121 I N 1.857 122.511 120.570 0.139 0.000 2.441 121 I HA 0.173 4.343 4.170 -0.000 0.000 0.287 121 I C -0.066 176.095 176.117 0.073 0.000 1.049 121 I CA 0.243 61.595 61.300 0.087 0.000 1.381 121 I CB 0.645 38.678 38.000 0.055 0.000 1.409 121 I HN 0.257 nan 8.210 nan 0.000 0.523 122 I N 6.237 126.808 120.570 0.001 0.000 2.389 122 I HA 0.605 4.774 4.170 -0.000 0.000 0.288 122 I C -0.117 175.934 176.117 -0.111 0.000 0.999 122 I CA -0.329 60.912 61.300 -0.098 0.000 1.129 122 I CB 1.620 39.554 38.000 -0.110 0.000 1.288 122 I HN 0.622 nan 8.210 nan 0.000 0.444 123 A N 5.239 127.953 122.820 -0.176 0.000 2.401 123 A HA 1.001 5.321 4.320 -0.000 0.000 0.310 123 A C -1.020 176.271 177.584 -0.487 0.000 1.075 123 A CA -0.513 51.362 52.037 -0.270 0.000 0.746 123 A CB 1.884 20.768 19.000 -0.192 0.000 1.277 123 A HN 0.823 nan 8.150 nan 0.000 0.425 124 A N 0.537 123.084 122.820 -0.455 0.000 2.589 124 A HA 0.757 5.077 4.320 -0.000 0.000 0.296 124 A C -1.133 176.283 177.584 -0.280 0.000 1.062 124 A CA -0.117 51.685 52.037 -0.392 0.000 0.686 124 A CB 1.061 19.960 19.000 -0.168 0.000 1.282 124 A HN 2.187 nan 8.150 nan 0.000 0.404 128 G N 2.022 110.862 108.800 0.067 0.000 2.469 128 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 128 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 128 G C -0.868 174.135 174.900 0.172 0.000 1.136 128 G CA 1.071 46.259 45.100 0.147 0.000 0.759 128 G HN 0.279 nan 8.290 nan 0.000 0.562 129 P HA -0.081 nan 4.420 nan 0.000 0.226 129 P C 2.146 179.534 177.300 0.146 0.000 1.146 129 P CA 1.519 64.671 63.100 0.086 0.000 0.773 129 P CB -0.132 31.613 31.700 0.074 0.000 0.772 130 S N -1.057 114.770 115.700 0.211 0.000 2.402 130 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 130 S C 2.259 177.016 174.600 0.262 0.000 1.030 130 S CA 1.563 59.935 58.200 0.287 0.000 1.003 130 S CB -1.963 61.403 63.200 0.276 0.000 0.813 130 S HN 0.248 nan 8.310 nan 0.000 0.477 131 G N 1.173 110.144 108.800 0.284 0.000 2.470 131 G HA2 0.046 4.006 3.960 -0.000 0.000 0.220 131 G HA3 0.046 4.006 3.960 -0.000 0.000 0.220 131 G C 1.314 176.211 174.900 -0.005 0.000 1.121 131 G CA 0.687 45.844 45.100 0.095 0.000 0.766 131 G HN 0.560 nan 8.290 nan 0.000 0.553 132 L N 0.186 121.417 121.223 0.013 0.000 2.509 132 L HA 0.119 4.459 4.340 -0.000 0.000 0.222 132 L C 2.619 179.471 176.870 -0.030 0.000 1.123 132 L CA -0.251 54.570 54.840 -0.031 0.000 0.856 132 L CB 0.215 42.260 42.059 -0.024 0.000 0.985 132 L HN 0.027 nan 8.230 nan 0.000 0.456 133 V N 0.307 120.209 119.914 -0.019 0.000 2.407 133 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 133 V C 1.254 177.283 176.094 -0.107 0.000 1.055 133 V CA 1.580 63.832 62.300 -0.081 0.000 1.049 133 V CB -0.325 31.387 31.823 -0.185 0.000 0.662 133 V HN 0.570 nan 8.190 nan 0.000 0.455 134 N N -0.308 118.337 118.700 -0.092 0.000 2.282 134 N HA 0.337 5.077 4.740 -0.000 0.000 0.240 134 N C 0.012 175.486 175.510 -0.059 0.000 1.182 134 N CA 0.297 53.299 53.050 -0.080 0.000 0.874 134 N CB 0.999 39.437 38.487 -0.082 0.000 1.126 134 N HN 0.402 nan 8.380 nan 0.000 0.516 135 A N 0.778 123.557 122.820 -0.069 0.000 2.306 135 A HA 0.699 5.019 4.320 -0.000 0.000 0.314 135 A C 0.532 178.055 177.584 -0.102 0.000 1.164 135 A CA -0.190 51.794 52.037 -0.088 0.000 0.822 135 A CB 0.638 19.569 19.000 -0.115 0.000 1.130 135 A HN 0.172 nan 8.150 nan 0.000 0.496 136 T N -1.041 113.443 114.554 -0.116 0.000 2.864 136 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 136 T C -0.562 174.044 174.700 -0.157 0.000 1.166 136 T CA -0.576 61.469 62.100 -0.092 0.000 1.007 136 T CB 0.396 69.262 68.868 -0.004 0.000 1.219 136 T HN 0.394 nan 8.240 nan 0.000 0.506 137 Y N 1.192 121.478 120.300 -0.024 0.000 2.335 137 Y HA 0.312 4.862 4.550 -0.001 0.000 0.348 137 Y C 2.283 178.169 175.900 -0.023 0.000 1.280 137 Y CA -0.351 57.733 58.100 -0.026 0.000 1.504 137 Y CB 0.583 39.032 38.460 -0.019 0.000 1.366 137 Y HN 0.610 nan 8.280 nan 0.000 0.621 138 K N 0.661 121.153 120.400 0.153 0.000 2.113 138 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 138 K C 1.087 177.733 176.600 0.075 0.000 1.047 138 K CA 1.914 58.249 56.287 0.080 0.000 0.928 138 K CB -0.433 32.107 32.500 0.067 0.000 0.716 138 K HN 0.813 nan 8.250 nan 0.000 0.446 139 D N -1.317 119.137 120.400 0.091 0.000 2.349 139 D HA -0.019 4.621 4.640 -0.000 0.000 0.224 139 D C 1.098 177.432 176.300 0.057 0.000 1.029 139 D CA 0.989 55.023 54.000 0.056 0.000 0.879 139 D CB 0.090 40.907 40.800 0.029 0.000 0.906 139 D HN 0.303 nan 8.370 nan 0.000 0.528 140 G N -0.656 108.190 108.800 0.077 0.000 2.194 140 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 140 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 140 G C 0.412 175.353 174.900 0.069 0.000 0.987 140 G CA 0.185 45.319 45.100 0.057 0.000 0.635 140 G HN 0.445 nan 8.290 nan 0.000 0.520 141 T N 3.750 118.371 114.554 0.112 0.000 2.853 141 T HA 0.438 4.788 4.350 -0.000 0.000 0.298 141 T C -2.068 172.730 174.700 0.164 0.000 0.978 141 T CA -0.141 62.036 62.100 0.129 0.000 1.152 141 T CB 1.316 70.265 68.868 0.135 0.000 0.914 141 T HN 0.109 nan 8.240 nan 0.000 0.539 142 P HA 0.141 nan 4.420 nan 0.000 0.264 142 P C 0.880 178.234 177.300 0.089 0.000 1.193 142 P CA -0.060 63.072 63.100 0.053 0.000 0.763 142 P CB 0.348 32.065 31.700 0.028 0.000 0.810 143 I N 3.232 123.785 120.570 -0.028 0.000 2.248 143 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 143 I C 1.892 178.033 176.117 0.041 0.000 1.107 143 I CA 1.656 62.906 61.300 -0.084 0.000 1.373 143 I CB -0.386 37.464 38.000 -0.251 0.000 1.055 143 I HN 0.256 nan 8.210 nan 0.000 0.418 144 V N -1.343 118.585 119.914 0.023 0.000 3.573 144 V HA -0.013 4.107 4.120 -0.000 0.000 0.270 144 V C 1.166 177.293 176.094 0.055 0.000 1.221 144 V CA 0.041 62.364 62.300 0.038 0.000 1.163 144 V CB -1.006 30.836 31.823 0.032 0.000 0.847 144 V HN 0.249 nan 8.190 nan 0.000 0.468 145 K N 1.635 122.076 120.400 0.067 0.000 2.436 145 K HA 0.346 4.666 4.320 -0.000 0.000 0.282 145 K C 1.270 177.902 176.600 0.053 0.000 1.044 145 K CA 0.979 57.301 56.287 0.057 0.000 1.028 145 K CB -0.158 32.377 32.500 0.058 0.000 0.919 145 K HN 0.763 nan 8.250 nan 0.000 0.474 146 G N 3.069 111.893 108.800 0.040 0.000 2.162 146 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.260 146 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.260 146 G C -0.324 174.594 174.900 0.031 0.000 0.976 146 G CA 0.228 45.346 45.100 0.031 0.000 0.655 146 G HN 0.538 nan 8.290 nan 0.000 0.533 147 K N 0.727 121.149 120.400 0.037 0.000 2.123 147 K HA 0.558 4.878 4.320 -0.000 0.000 0.259 147 K C 0.136 176.748 176.600 0.019 0.000 0.960 147 K CA -0.403 55.901 56.287 0.028 0.000 0.872 147 K CB 1.291 33.811 32.500 0.033 0.000 1.079 147 K HN 0.073 nan 8.250 nan 0.000 0.440 148 T N 1.931 116.486 114.554 0.003 0.000 2.761 148 T HA 0.324 4.674 4.350 -0.000 0.000 0.296 148 T C 0.147 174.819 174.700 -0.046 0.000 0.934 148 T CA -0.504 61.587 62.100 -0.016 0.000 1.091 148 T CB 0.150 69.008 68.868 -0.016 0.000 0.896 148 T HN 0.434 nan 8.240 nan 0.000 0.515 149 V N 1.083 120.946 119.914 -0.085 0.000 3.159 149 V HA 0.949 5.069 4.120 -0.000 0.000 0.308 149 V C -0.452 175.425 176.094 -0.362 0.000 1.190 149 V CA -0.735 61.485 62.300 -0.133 0.000 1.037 149 V CB 2.163 33.961 31.823 -0.042 0.000 1.060 149 V HN 0.722 nan 8.190 nan 0.000 0.437 150 T N 0.816 115.177 114.554 -0.321 0.000 2.864 150 T HA 0.938 5.288 4.350 -0.000 0.000 0.289 150 T C -0.438 174.192 174.700 -0.118 0.000 1.082 150 T CA 0.424 62.222 62.100 -0.503 0.000 1.009 150 T CB 1.695 70.465 68.868 -0.163 0.000 1.234 150 T HN 2.322 nan 8.240 nan 0.000 0.526 151 S N 0.705 116.452 115.700 0.078 0.000 2.683 151 S HA 0.560 5.030 4.470 -0.000 0.000 0.269 151 S C -1.261 173.442 174.600 0.172 0.000 1.165 151 S CA -0.894 57.411 58.200 0.174 0.000 0.840 151 S CB 0.182 63.528 63.200 0.244 0.000 1.169 151 S HN 0.642 nan 8.310 nan 0.000 0.490 152 F N 3.398 123.244 119.950 -0.174 0.000 2.602 152 F HA 0.353 4.880 4.527 -0.000 0.000 0.385 152 F C 1.319 177.007 175.800 -0.187 0.000 1.063 152 F CA 0.954 58.767 58.000 -0.311 0.000 1.233 152 F CB 0.491 39.053 39.000 -0.730 0.000 1.067 152 F HN 0.810 nan 8.300 nan 0.000 0.564 153 T N 1.594 115.880 114.554 -0.445 0.000 2.899 153 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 153 T C 0.904 175.406 174.700 -0.330 0.000 1.004 153 T CA -0.782 61.132 62.100 -0.311 0.000 1.043 153 T CB 1.102 69.787 68.868 -0.305 0.000 1.013 153 T HN 0.528 nan 8.240 nan 0.000 0.518 154 D N 0.115 120.365 120.400 -0.250 0.000 2.144 154 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 154 D C 1.797 177.995 176.300 -0.170 0.000 0.984 154 D CA 1.272 55.172 54.000 -0.166 0.000 0.834 154 D CB -0.193 40.512 40.800 -0.158 0.000 0.955 154 D HN 0.874 nan 8.370 nan 0.000 0.465 155 E N 0.760 120.826 120.200 -0.224 0.000 2.077 155 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 155 E C 1.692 178.127 176.600 -0.275 0.000 0.989 155 E CA 1.009 57.281 56.400 -0.215 0.000 0.800 155 E CB 0.099 29.663 29.700 -0.226 0.000 0.746 155 E HN 0.301 nan 8.360 nan 0.000 0.452 156 E N 0.039 119.923 120.200 -0.528 0.000 2.110 156 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 156 E C 1.995 178.432 176.600 -0.271 0.000 0.988 156 E CA 1.183 57.124 56.400 -0.765 0.000 0.804 156 E CB 0.015 28.658 29.700 -1.761 0.000 0.745 156 E HN 0.168 nan 8.360 nan 0.000 0.458 157 E N 0.870 121.003 120.200 -0.112 0.000 2.072 157 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 157 E C 1.861 178.562 176.600 0.169 0.000 0.985 157 E CA 1.079 57.656 56.400 0.294 0.000 0.801 157 E CB 0.131 29.998 29.700 0.278 0.000 0.750 157 E HN 0.080 nan 8.360 nan 0.000 0.452 158 R N -0.008 120.523 120.500 0.052 0.000 2.092 158 R HA -0.129 4.210 4.340 -0.000 0.000 0.231 158 R C 2.392 178.734 176.300 0.071 0.000 1.119 158 R CA 1.447 57.571 56.100 0.040 0.000 0.970 158 R CB -0.244 30.054 30.300 -0.004 0.000 0.864 158 R HN 0.309 nan 8.270 nan 0.000 0.440 159 E N 0.970 121.222 120.200 0.087 0.000 2.077 159 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 159 E C 1.910 178.629 176.600 0.198 0.000 0.989 159 E CA 1.669 58.157 56.400 0.146 0.000 0.800 159 E CB 0.077 29.900 29.700 0.206 0.000 0.746 159 E HN 0.259 nan 8.360 nan 0.000 0.452 160 V N -2.435 117.643 119.914 0.273 0.000 2.809 160 V HA 0.185 4.305 4.120 -0.000 0.000 0.256 160 V C 1.632 177.812 176.094 0.143 0.000 1.080 160 V CA 1.295 63.755 62.300 0.268 0.000 1.102 160 V CB -0.469 31.606 31.823 0.420 0.000 0.705 160 V HN 0.458 nan 8.190 nan 0.000 0.475 161 G N 0.266 109.133 108.800 0.112 0.000 2.157 161 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.239 161 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.239 161 G C 0.416 175.318 174.900 0.004 0.000 0.982 161 G CA 0.398 45.528 45.100 0.049 0.000 0.650 161 G HN 0.558 nan 8.290 nan 0.000 0.527 162 L N 1.259 122.486 121.223 0.008 0.000 2.640 162 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 162 L C 2.504 179.377 176.870 0.004 0.000 1.123 162 L CA 0.636 55.446 54.840 -0.050 0.000 0.900 162 L CB -0.094 41.812 42.059 -0.256 0.000 1.146 162 L HN 0.396 nan 8.230 nan 0.000 0.484 163 D N 1.176 121.599 120.400 0.038 0.000 2.133 163 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 163 D C 1.872 178.148 176.300 -0.040 0.000 1.001 163 D CA 2.046 56.056 54.000 0.016 0.000 0.844 163 D CB -0.779 40.030 40.800 0.015 0.000 0.944 163 D HN 0.304 nan 8.370 nan 0.000 0.447 164 V N -1.825 118.033 119.914 -0.094 0.000 2.720 164 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 164 V C 1.809 177.746 176.094 -0.261 0.000 1.082 164 V CA 1.469 63.656 62.300 -0.187 0.000 1.101 164 V CB -0.961 30.708 31.823 -0.256 0.000 0.693 164 V HN 0.211 nan 8.190 nan 0.000 0.479 165 H N -0.782 118.283 119.070 -0.008 0.000 2.586 165 H HA 0.452 5.008 4.556 -0.000 0.000 0.273 165 H C 0.649 176.003 175.328 0.044 0.000 0.997 165 H CA -0.147 55.919 56.048 0.030 0.000 1.177 165 H CB 0.263 30.041 29.762 0.026 0.000 1.471 165 H HN 0.390 nan 8.280 nan 0.000 0.538 166 M N 1.840 121.456 119.600 0.026 0.000 2.249 166 M HA 0.142 4.622 4.480 -0.000 0.000 0.351 166 M C -1.082 175.126 176.300 -0.154 0.000 1.180 166 M CA -2.390 52.817 55.300 -0.155 0.000 1.127 166 M CB 0.952 33.420 32.600 -0.221 0.000 1.546 166 M HN -0.054 nan 8.290 nan 0.000 0.461 167 P HA -0.033 nan 4.420 nan 0.000 0.223 167 P C -0.491 176.875 177.300 0.110 0.000 1.151 167 P CA 1.198 64.264 63.100 -0.056 0.000 0.787 167 P CB 0.056 31.723 31.700 -0.055 0.000 0.788 168 F N -3.392 116.509 119.950 -0.082 0.000 2.741 168 F HA 0.500 5.027 4.527 -0.000 0.000 0.311 168 F C -1.540 174.238 175.800 -0.037 0.000 1.149 168 F CA -1.695 56.274 58.000 -0.051 0.000 0.930 168 F CB 0.502 39.472 39.000 -0.050 0.000 1.312 168 F HN -0.423 nan 8.300 nan 0.000 0.450 169 L N 2.942 124.234 121.223 0.114 0.000 2.275 169 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 169 L C 0.871 177.839 176.870 0.163 0.000 1.046 169 L CA -0.901 53.956 54.840 0.029 0.000 0.805 169 L CB 1.658 43.721 42.059 0.008 0.000 1.193 169 L HN 0.839 nan 8.230 nan 0.000 0.426 170 L N 3.091 124.367 121.223 0.089 0.000 2.005 170 L HA -0.173 4.166 4.340 -0.000 0.000 0.207 170 L C 2.321 179.239 176.870 0.080 0.000 1.072 170 L CA 1.912 56.869 54.840 0.196 0.000 0.744 170 L CB -0.530 41.606 42.059 0.128 0.000 0.895 170 L HN 0.795 nan 8.230 nan 0.000 0.433 171 E N -0.976 119.169 120.200 -0.092 0.000 2.058 171 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 171 E C 2.062 178.458 176.600 -0.339 0.000 0.997 171 E CA 1.618 57.755 56.400 -0.437 0.000 0.801 171 E CB -0.149 29.049 29.700 -0.838 0.000 0.746 171 E HN 0.563 nan 8.360 nan 0.000 0.450 172 S N -0.125 115.456 115.700 -0.198 0.000 2.370 172 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 172 S C 2.012 176.583 174.600 -0.048 0.000 1.033 172 S CA 1.697 59.825 58.200 -0.119 0.000 1.011 172 S CB -0.393 62.773 63.200 -0.057 0.000 0.852 172 S HN 0.402 nan 8.310 nan 0.000 0.457 173 T N 2.537 117.104 114.554 0.022 0.000 2.812 173 T HA 0.110 4.460 4.350 -0.000 0.000 0.264 173 T C 1.775 176.472 174.700 -0.005 0.000 1.042 173 T CA 0.760 62.867 62.100 0.012 0.000 1.140 173 T CB -0.343 68.547 68.868 0.036 0.000 0.870 173 T HN 0.228 nan 8.240 nan 0.000 0.445 174 L N 0.679 121.922 121.223 0.033 0.000 2.042 174 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 174 L C 2.860 179.766 176.870 0.060 0.000 1.076 174 L CA 1.392 56.272 54.840 0.067 0.000 0.749 174 L CB -0.475 41.682 42.059 0.163 0.000 0.893 174 L HN 0.160 nan 8.230 nan 0.000 0.432 175 R N 0.228 120.745 120.500 0.028 0.000 2.081 175 R HA -0.208 4.131 4.340 -0.000 0.000 0.235 175 R C 2.334 178.639 176.300 0.008 0.000 1.131 175 R CA 1.442 57.558 56.100 0.026 0.000 0.960 175 R CB -0.281 30.007 30.300 -0.019 0.000 0.856 175 R HN 0.189 nan 8.270 nan 0.000 0.436 176 L N 1.407 122.623 121.223 -0.012 0.000 2.079 176 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 176 L C 1.881 178.744 176.870 -0.013 0.000 1.081 176 L CA 1.721 56.551 54.840 -0.016 0.000 0.752 176 L CB -0.294 41.748 42.059 -0.028 0.000 0.896 176 L HN 0.111 nan 8.230 nan 0.000 0.433 177 R N -0.253 120.240 120.500 -0.011 0.000 2.323 177 R HA 0.175 4.515 4.340 -0.000 0.000 0.198 177 R C 1.285 177.592 176.300 0.012 0.000 0.988 177 R CA 0.789 56.884 56.100 -0.009 0.000 1.041 177 R CB -0.427 29.862 30.300 -0.018 0.000 0.926 177 R HN 0.573 nan 8.270 nan 0.000 0.476 178 G N -0.418 108.394 108.800 0.021 0.000 2.168 178 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.197 178 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.197 178 G C 0.210 175.136 174.900 0.043 0.000 0.997 178 G CA -0.059 45.058 45.100 0.028 0.000 0.658 178 G HN 0.528 nan 8.290 nan 0.000 0.513 179 A N 0.141 122.997 122.820 0.060 0.000 2.407 179 A HA 0.600 4.919 4.320 -0.000 0.000 0.248 179 A C 0.345 177.988 177.584 0.098 0.000 1.082 179 A CA -0.148 51.938 52.037 0.082 0.000 0.785 179 A CB 0.256 19.326 19.000 0.116 0.000 1.020 179 A HN 0.296 nan 8.150 nan 0.000 0.489 180 N N 1.483 120.232 118.700 0.082 0.000 2.469 180 N HA 0.242 4.982 4.740 -0.000 0.000 0.239 180 N C -1.224 174.346 175.510 0.100 0.000 1.053 180 N CA 0.234 53.334 53.050 0.083 0.000 0.937 180 N CB 0.539 39.053 38.487 0.045 0.000 1.163 180 N HN 0.579 nan 8.380 nan 0.000 0.509 181 F N 2.313 122.267 119.950 0.006 0.000 2.384 181 F HA 0.446 4.972 4.527 -0.000 0.000 0.338 181 F C 0.185 175.987 175.800 0.003 0.000 1.103 181 F CA -0.312 57.691 58.000 0.006 0.000 1.157 181 F CB 0.895 39.888 39.000 -0.012 0.000 1.167 181 F HN 0.064 nan 8.300 nan 0.000 0.529 182 V N 5.986 125.594 119.914 -0.510 0.000 3.147 182 V HA 0.772 4.892 4.120 -0.000 0.000 0.306 182 V C -1.448 174.364 176.094 -0.470 0.000 1.209 182 V CA -0.599 61.542 62.300 -0.264 0.000 1.023 182 V CB 2.439 34.228 31.823 -0.057 0.000 1.059 182 V HN 0.969 nan 8.190 nan 0.000 0.435 183 R N 2.873 123.059 120.500 -0.524 0.000 2.747 183 R HA 0.874 5.213 4.340 -0.000 0.000 0.272 183 R C -0.397 175.142 176.300 -1.269 0.000 1.032 183 R CA -0.433 55.179 56.100 -0.814 0.000 0.896 183 R CB 1.353 31.500 30.300 -0.254 0.000 1.253 183 R HN 0.986 nan 8.270 nan 0.000 0.461 184 G N -0.675 107.461 108.800 -1.107 0.000 3.108 184 G HA2 0.585 4.545 3.960 -0.000 0.000 0.268 184 G HA3 0.585 4.545 3.960 -0.000 0.000 0.268 184 G C -0.522 174.179 174.900 -0.332 0.000 1.361 184 G CA -0.857 43.843 45.100 -0.666 0.000 1.047 184 G HN 0.675 nan 8.290 nan 0.000 0.540 185 G N -0.384 108.297 108.800 -0.198 0.000 2.474 185 G HA2 0.368 4.328 3.960 -0.000 0.000 0.233 185 G HA3 0.368 4.328 3.960 -0.000 0.000 0.233 185 G C 0.490 175.274 174.900 -0.194 0.000 1.278 185 G CA 0.017 45.026 45.100 -0.151 0.000 0.861 185 G HN 0.833 nan 8.290 nan 0.000 0.567 186 K N 0.778 121.012 120.400 -0.276 0.000 2.524 186 K HA -0.063 4.257 4.320 -0.000 0.000 0.279 186 K C -0.319 176.078 176.600 -0.339 0.000 0.993 186 K CA 0.032 55.984 56.287 -0.557 0.000 1.030 186 K CB 0.184 32.257 32.500 -0.712 0.000 0.891 186 K HN 0.748 nan 8.250 nan 0.000 0.488 187 W N -0.435 120.823 121.300 -0.070 0.000 4.233 187 W HA -0.280 4.380 4.660 -0.000 0.000 0.328 187 W C -0.038 176.486 176.519 0.009 0.000 1.212 187 W CA 0.585 57.917 57.345 -0.021 0.000 0.752 187 W CB -2.603 26.854 29.460 -0.006 0.000 2.277 187 W HN 0.834 nan 8.180 nan 0.000 1.465 188 T N -2.668 111.969 114.554 0.138 0.000 2.945 188 T HA 0.417 4.767 4.350 -0.000 0.000 0.286 188 T C -0.138 174.644 174.700 0.137 0.000 1.025 188 T CA -0.644 61.532 62.100 0.127 0.000 1.039 188 T CB 2.223 71.139 68.868 0.080 0.000 1.068 188 T HN 0.004 nan 8.240 nan 0.000 0.497 189 D N 0.802 121.283 120.400 0.135 0.000 2.363 189 D HA 0.222 4.862 4.640 -0.000 0.000 0.263 189 D C -1.361 175.047 176.300 0.181 0.000 1.258 189 D CA -0.180 53.898 54.000 0.130 0.000 0.907 189 D CB -0.451 40.406 40.800 0.095 0.000 1.107 189 D HN 0.470 nan 8.370 nan 0.000 0.495 190 F N 3.292 123.237 119.950 -0.007 0.000 2.585 190 F HA 0.412 4.939 4.527 -0.000 0.000 0.319 190 F C -1.058 174.718 175.800 -0.040 0.000 1.165 190 F CA -0.495 57.485 58.000 -0.033 0.000 0.949 190 F CB 1.208 40.169 39.000 -0.065 0.000 1.218 190 F HN 0.290 nan 8.300 nan 0.000 0.453 191 S N 4.581 119.844 115.700 -0.728 0.000 2.595 191 S HA 0.901 5.371 4.470 -0.000 0.000 0.281 191 S C -1.867 172.306 174.600 -0.711 0.000 1.117 191 S CA -0.888 56.966 58.200 -0.576 0.000 0.873 191 S CB 1.787 64.846 63.200 -0.235 0.000 1.108 191 S HN 0.870 nan 8.310 nan 0.000 0.477 192 V N 0.899 120.548 119.914 -0.443 0.000 2.841 192 V HA 0.741 4.860 4.120 -0.000 0.000 0.310 192 V C -1.051 174.941 176.094 -0.170 0.000 1.090 192 V CA -0.843 61.263 62.300 -0.323 0.000 0.930 192 V CB 2.053 33.708 31.823 -0.280 0.000 1.014 192 V HN 1.090 nan 8.190 nan 0.000 0.425 193 R N 3.664 124.093 120.500 -0.117 0.000 2.387 193 R HA 0.537 4.877 4.340 -0.000 0.000 0.314 193 R C -1.488 174.784 176.300 -0.046 0.000 0.958 193 R CA -0.477 55.585 56.100 -0.064 0.000 0.846 193 R CB 1.328 31.604 30.300 -0.041 0.000 1.147 193 R HN 0.752 nan 8.270 nan 0.000 0.447 194 D N 3.909 124.290 120.400 -0.032 0.000 2.408 194 D HA 0.297 4.937 4.640 -0.000 0.000 0.261 194 D C 0.668 176.967 176.300 -0.002 0.000 1.190 194 D CA 0.751 54.742 54.000 -0.016 0.000 0.910 194 D CB 1.082 41.874 40.800 -0.013 0.000 1.097 194 D HN 0.833 nan 8.370 nan 0.000 0.522 195 G N 4.708 113.509 108.800 0.002 0.000 2.596 195 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.304 195 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.304 195 G C 0.996 175.904 174.900 0.014 0.000 1.189 195 G CA 0.295 45.402 45.100 0.011 0.000 0.986 195 G HN 0.522 nan 8.290 nan 0.000 0.548 196 N N 0.465 119.179 118.700 0.023 0.000 2.467 196 N HA 0.177 4.917 4.740 -0.000 0.000 0.184 196 N C 0.465 175.985 175.510 0.016 0.000 1.106 196 N CA 0.601 53.667 53.050 0.028 0.000 0.892 196 N CB 0.213 38.726 38.487 0.045 0.000 0.969 196 N HN 0.447 nan 8.380 nan 0.000 0.454 197 L N 1.288 122.513 121.223 0.003 0.000 2.287 197 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 197 L C -0.916 175.933 176.870 -0.035 0.000 1.022 197 L CA -0.398 54.430 54.840 -0.019 0.000 0.814 197 L CB 0.866 42.917 42.059 -0.014 0.000 1.217 197 L HN -0.114 nan 8.230 nan 0.000 0.420 198 I N 4.422 124.962 120.570 -0.051 0.000 2.465 198 I HA 0.579 4.749 4.170 -0.000 0.000 0.291 198 I C -0.416 175.641 176.117 -0.100 0.000 1.014 198 I CA -0.322 60.941 61.300 -0.061 0.000 1.093 198 I CB 2.265 40.253 38.000 -0.019 0.000 1.267 198 I HN 0.702 nan 8.210 nan 0.000 0.431 199 T N 1.498 115.985 114.554 -0.112 0.000 2.903 199 T HA 0.835 5.185 4.350 -0.000 0.000 0.299 199 T C -0.441 174.185 174.700 -0.122 0.000 1.093 199 T CA -0.913 61.115 62.100 -0.120 0.000 1.002 199 T CB 2.120 70.928 68.868 -0.099 0.000 1.127 199 T HN 0.737 nan 8.240 nan 0.000 0.488 200 G N -0.372 108.377 108.800 -0.085 0.000 2.563 200 G HA2 0.494 4.454 3.960 -0.000 0.000 0.302 200 G HA3 0.494 4.454 3.960 -0.000 0.000 0.302 200 G C 0.023 174.927 174.900 0.007 0.000 1.301 200 G CA -0.671 44.401 45.100 -0.046 0.000 0.965 200 G HN 0.832 nan 8.290 nan 0.000 0.480 201 Q N -0.274 119.561 119.800 0.059 0.000 2.204 201 Q HA 0.063 4.402 4.340 -0.000 0.000 0.198 201 Q C 0.565 176.607 176.000 0.070 0.000 0.946 201 Q CA 1.270 57.116 55.803 0.071 0.000 0.859 201 Q CB 0.112 28.915 28.738 0.108 0.000 0.946 201 Q HN 0.734 nan 8.270 nan 0.000 0.474 202 N N -3.279 115.473 118.700 0.086 0.000 3.308 202 N HA 0.206 4.946 4.740 -0.000 0.000 0.276 202 N C -2.682 172.881 175.510 0.088 0.000 1.533 202 N CA -1.248 51.876 53.050 0.125 0.000 0.878 202 N CB 0.288 38.869 38.487 0.158 0.000 1.566 202 N HN -0.360 nan 8.380 nan 0.000 0.546 203 P HA -0.096 nan 4.420 nan 0.000 0.218 203 P C 0.634 178.025 177.300 0.151 0.000 1.148 203 P CA 1.637 64.770 63.100 0.055 0.000 0.822 203 P CB 0.149 31.836 31.700 -0.022 0.000 0.784 204 Q N -1.087 118.813 119.800 0.166 0.000 2.437 204 Q HA 0.003 4.342 4.340 -0.000 0.000 0.210 204 Q C 1.605 177.681 176.000 0.128 0.000 0.972 204 Q CA 1.083 56.982 55.803 0.161 0.000 0.903 204 Q CB -0.818 28.026 28.738 0.176 0.000 0.967 204 Q HN 0.189 nan 8.270 nan 0.000 0.486 205 S N -0.867 114.902 115.700 0.115 0.000 2.556 205 S HA 0.103 4.573 4.470 -0.000 0.000 0.216 205 S C 1.516 176.169 174.600 0.089 0.000 0.970 205 S CA -0.042 58.209 58.200 0.085 0.000 0.912 205 S CB 0.282 63.524 63.200 0.071 0.000 0.790 205 S HN 0.247 nan 8.310 nan 0.000 0.504 206 S N 2.366 118.132 115.700 0.110 0.000 2.356 206 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 206 S C 1.933 176.576 174.600 0.072 0.000 1.032 206 S CA 1.088 59.362 58.200 0.123 0.000 1.005 206 S CB -0.182 63.081 63.200 0.106 0.000 0.867 206 S HN 0.515 nan 8.310 nan 0.000 0.449 207 R N 1.226 121.751 120.500 0.041 0.000 2.073 207 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 207 R C 2.545 178.852 176.300 0.012 0.000 1.134 207 R CA 1.786 57.886 56.100 -0.000 0.000 0.952 207 R CB -0.386 29.924 30.300 0.016 0.000 0.850 207 R HN 0.546 nan 8.270 nan 0.000 0.433 208 S N -0.891 114.827 115.700 0.030 0.000 2.402 208 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 208 S C 1.854 176.476 174.600 0.036 0.000 1.021 208 S CA 1.508 59.719 58.200 0.018 0.000 0.974 208 S CB -0.362 62.834 63.200 -0.006 0.000 0.800 208 S HN 0.320 nan 8.310 nan 0.000 0.484 209 T N 2.850 117.447 114.554 0.073 0.000 2.708 209 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 209 T C 2.261 177.112 174.700 0.253 0.000 1.037 209 T CA 1.448 63.630 62.100 0.136 0.000 1.146 209 T CB -0.899 68.071 68.868 0.171 0.000 0.865 209 T HN 0.630 nan 8.240 nan 0.000 0.435 210 A N 1.767 124.723 122.820 0.226 0.000 1.940 210 A HA -0.145 4.174 4.320 -0.000 0.000 0.219 210 A C 2.289 179.973 177.584 0.167 0.000 1.176 210 A CA 1.328 53.443 52.037 0.129 0.000 0.631 210 A CB -0.391 18.380 19.000 -0.382 0.000 0.814 210 A HN 0.349 nan 8.150 nan 0.000 0.446 211 E N 0.132 120.383 120.200 0.085 0.000 2.150 211 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 211 E C 1.870 178.537 176.600 0.111 0.000 0.985 211 E CA 1.035 57.485 56.400 0.084 0.000 0.814 211 E CB -0.258 29.463 29.700 0.035 0.000 0.752 211 E HN 0.672 nan 8.360 nan 0.000 0.466 212 K N 0.473 120.936 120.400 0.105 0.000 2.097 212 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 212 K C 2.221 178.900 176.600 0.132 0.000 1.049 212 K CA 0.941 57.281 56.287 0.089 0.000 0.933 212 K CB -0.050 32.477 32.500 0.046 0.000 0.717 212 K HN -0.065 nan 8.250 nan 0.000 0.442 213 V N 0.933 120.979 119.914 0.220 0.000 2.295 213 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 213 V C 2.247 178.476 176.094 0.224 0.000 1.049 213 V CA 1.552 63.997 62.300 0.242 0.000 1.024 213 V CB -0.377 31.686 31.823 0.401 0.000 0.648 213 V HN 0.086 nan 8.190 nan 0.000 0.447 214 V N 0.344 120.447 119.914 0.314 0.000 2.332 214 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 214 V C 2.716 178.925 176.094 0.193 0.000 1.055 214 V CA 2.160 64.651 62.300 0.318 0.000 1.038 214 V CB -1.187 30.797 31.823 0.269 0.000 0.651 214 V HN 0.571 nan 8.190 nan 0.000 0.450 215 A N -0.061 122.839 122.820 0.134 0.000 1.877 215 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 215 A C 2.436 180.064 177.584 0.072 0.000 1.186 215 A CA 2.151 54.241 52.037 0.088 0.000 0.620 215 A CB -0.849 18.188 19.000 0.062 0.000 0.822 215 A HN 0.587 nan 8.150 nan 0.000 0.443 216 A N -0.387 122.475 122.820 0.069 0.000 1.933 216 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 216 A C 2.165 179.769 177.584 0.033 0.000 1.175 216 A CA 1.519 53.584 52.037 0.046 0.000 0.628 216 A CB -0.573 18.452 19.000 0.042 0.000 0.814 216 A HN 0.480 nan 8.150 nan 0.000 0.444 217 L N -0.940 120.304 121.223 0.035 0.000 2.093 217 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 217 L C 2.530 179.421 176.870 0.034 0.000 1.085 217 L CA 1.377 56.212 54.840 -0.009 0.000 0.755 217 L CB -0.548 41.449 42.059 -0.104 0.000 0.904 217 L HN 0.460 nan 8.230 nan 0.000 0.435 218 E N 0.220 120.470 120.200 0.083 0.000 2.118 218 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 218 E C 1.971 178.598 176.600 0.045 0.000 0.992 218 E CA 1.213 57.660 56.400 0.079 0.000 0.804 218 E CB -0.023 29.727 29.700 0.084 0.000 0.741 218 E HN 0.516 nan 8.360 nan 0.000 0.458 219 E N 0.189 120.411 120.200 0.035 0.000 2.265 219 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 219 E C 1.325 177.933 176.600 0.015 0.000 0.996 219 E CA 0.676 57.090 56.400 0.023 0.000 0.832 219 E CB 0.074 29.787 29.700 0.021 0.000 0.756 219 E HN 0.121 nan 8.360 nan 0.000 0.491 220 R N 0.604 121.110 120.500 0.010 0.000 2.507 220 R HA 0.103 4.443 4.340 -0.000 0.000 0.298 220 R C 0.048 176.346 176.300 -0.003 0.000 0.999 220 R CA -0.204 55.895 56.100 -0.001 0.000 1.082 220 R CB 0.472 30.764 30.300 -0.013 0.000 1.246 220 R HN 0.003 nan 8.270 nan 0.000 0.553 221 E N 0.000 120.206 120.200 0.009 0.000 2.725 221 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 221 E CA 0.000 56.407 56.400 0.012 0.000 0.976 221 E CB 0.000 29.715 29.700 0.026 0.000 0.812 221 E HN 0.000 nan 8.360 nan 0.000 0.440