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 3fut_1_A DATA FIRST_RESID 5 DATA SEQUENCE ASPQSVRALL ERHGLFADKR FGQNFLVSEA HLRRIVEAAR PFTGPVFEVG DATA SEQUENCE PGLGALTRAL LEAGAEVTAI EKDLRLRPVL EETLSGLPVR LVFQDALLYP DATA SEQUENCE WEEVPQGSLL VANLPYHIAT PLVTRLLKTG RFARLVFLVQ KEVAERXTAR DATA SEQUENCE PKTPAYGVLT LRVAHHAVAE RLFDLPPGAF FPPPKVWSSL VRLTPTGALD DATA SEQUENCE DPGLFRLVEA AFGKRRKTLL NALAAAGYPK ARVEEALRAL GLPPRVRAEE DATA SEQUENCE LDLEAFRRLR EGLE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.557 177.584 -0.045 0.000 1.274 5 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 5 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 6 S N -1.702 113.952 115.700 -0.077 0.000 2.611 6 S HA 0.602 5.072 4.470 -0.000 0.000 0.268 6 S C -2.830 171.636 174.600 -0.223 0.000 1.156 6 S CA -0.123 58.016 58.200 -0.102 0.000 0.817 6 S CB 0.998 64.145 63.200 -0.089 0.000 1.122 6 S HN -0.106 nan 8.310 nan 0.000 0.466 7 P HA -0.206 nan 4.420 nan 0.000 0.217 7 P C 1.567 178.411 177.300 -0.761 0.000 1.151 7 P CA 2.279 64.867 63.100 -0.853 0.000 0.849 7 P CB -0.022 31.333 31.700 -0.575 0.000 0.787 8 Q N -0.889 118.683 119.800 -0.380 0.000 2.137 8 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 8 Q C 1.944 177.824 176.000 -0.201 0.000 0.960 8 Q CA 1.947 57.597 55.803 -0.255 0.000 0.847 8 Q CB -1.315 27.332 28.738 -0.151 0.000 0.915 8 Q HN -0.004 nan 8.270 nan 0.000 0.448 9 S N 0.279 115.872 115.700 -0.178 0.000 2.359 9 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 9 S C 1.944 176.462 174.600 -0.136 0.000 1.035 9 S CA 1.505 59.628 58.200 -0.128 0.000 1.018 9 S CB -0.549 62.589 63.200 -0.105 0.000 0.876 9 S HN 0.292 nan 8.310 nan 0.000 0.448 10 V N 1.731 121.534 119.914 -0.185 0.000 2.270 10 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 10 V C 2.501 178.527 176.094 -0.114 0.000 1.043 10 V CA 1.838 64.044 62.300 -0.157 0.000 1.014 10 V CB -0.638 31.149 31.823 -0.060 0.000 0.645 10 V HN 0.363 nan 8.190 nan 0.000 0.447 11 R N 0.139 120.545 120.500 -0.158 0.000 2.103 11 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 11 R C 2.272 178.560 176.300 -0.020 0.000 1.142 11 R CA 1.835 57.910 56.100 -0.040 0.000 0.960 11 R CB -0.453 29.794 30.300 -0.088 0.000 0.858 11 R HN 0.516 nan 8.270 nan 0.000 0.439 12 A N 0.721 123.509 122.820 -0.054 0.000 1.930 12 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 12 A C 1.992 179.569 177.584 -0.012 0.000 1.175 12 A CA 1.057 53.076 52.037 -0.029 0.000 0.627 12 A CB -0.479 18.495 19.000 -0.044 0.000 0.815 12 A HN 0.379 nan 8.150 nan 0.000 0.443 13 L N -0.188 121.025 121.223 -0.016 0.000 2.027 13 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 13 L C 2.250 179.192 176.870 0.121 0.000 1.074 13 L CA 1.670 56.534 54.840 0.039 0.000 0.745 13 L CB -0.521 41.527 42.059 -0.018 0.000 0.898 13 L HN 0.381 nan 8.230 nan 0.000 0.433 14 L N -0.436 120.807 121.223 0.033 0.000 2.046 14 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 14 L C 2.635 179.573 176.870 0.113 0.000 1.077 14 L CA 1.783 56.659 54.840 0.060 0.000 0.747 14 L CB -0.665 41.377 42.059 -0.029 0.000 0.896 14 L HN 0.473 nan 8.230 nan 0.000 0.432 15 E N 0.358 120.605 120.200 0.078 0.000 2.110 15 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 15 E C 2.327 178.938 176.600 0.017 0.000 0.988 15 E CA 0.838 57.279 56.400 0.069 0.000 0.804 15 E CB 0.110 29.844 29.700 0.056 0.000 0.745 15 E HN 0.367 nan 8.360 nan 0.000 0.458 16 R N -0.447 120.029 120.500 -0.039 0.000 2.127 16 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 16 R C 1.359 177.462 176.300 -0.329 0.000 1.134 16 R CA 1.193 57.172 56.100 -0.203 0.000 0.975 16 R CB -0.202 29.915 30.300 -0.305 0.000 0.865 16 R HN 0.418 nan 8.270 nan 0.000 0.447 17 H N -1.097 117.984 119.070 0.019 0.000 2.505 17 H HA 0.156 4.712 4.556 -0.000 0.000 0.289 17 H C 0.862 176.221 175.328 0.052 0.000 1.052 17 H CA 0.533 56.598 56.048 0.029 0.000 1.156 17 H CB 0.824 30.601 29.762 0.026 0.000 1.507 17 H HN 0.393 nan 8.280 nan 0.000 0.548 18 G N 1.640 110.507 108.800 0.111 0.000 2.249 18 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.273 18 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.273 18 G C -0.025 174.972 174.900 0.161 0.000 1.036 18 G CA 0.146 45.312 45.100 0.110 0.000 0.824 18 G HN 0.306 nan 8.290 nan 0.000 0.504 19 L N -0.988 120.348 121.223 0.189 0.000 2.334 19 L HA 0.800 5.140 4.340 -0.000 0.000 0.276 19 L C -0.170 176.850 176.870 0.249 0.000 1.014 19 L CA -1.300 53.684 54.840 0.241 0.000 0.815 19 L CB 1.754 43.958 42.059 0.242 0.000 1.268 19 L HN 0.117 nan 8.230 nan 0.000 0.428 20 F N 2.613 122.641 119.950 0.131 0.000 2.477 20 F HA 0.744 5.271 4.527 -0.000 0.000 0.335 20 F C -0.434 175.409 175.800 0.071 0.000 1.130 20 F CA -0.656 57.398 58.000 0.091 0.000 0.948 20 F CB 1.426 40.490 39.000 0.107 0.000 1.154 20 F HN 0.417 nan 8.300 nan 0.000 0.439 21 A N 5.434 127.854 122.820 -0.668 0.000 2.304 21 A HA 0.662 4.982 4.320 -0.000 0.000 0.314 21 A C -1.244 175.844 177.584 -0.826 0.000 1.187 21 A CA -0.420 51.208 52.037 -0.682 0.000 0.810 21 A CB 0.551 19.083 19.000 -0.780 0.000 1.183 21 A HN 0.800 nan 8.150 nan 0.000 0.487 22 D N 1.243 121.324 120.400 -0.532 0.000 2.784 22 D HA 0.236 4.876 4.640 -0.000 0.000 0.256 22 D C 0.899 177.084 176.300 -0.193 0.000 1.129 22 D CA -0.310 53.457 54.000 -0.388 0.000 1.102 22 D CB 0.186 40.863 40.800 -0.204 0.000 1.330 22 D HN 0.351 nan 8.370 nan 0.000 0.626 23 K N -0.592 119.735 120.400 -0.121 0.000 2.442 23 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 23 K C 1.169 177.748 176.600 -0.035 0.000 1.044 23 K CA 0.839 57.074 56.287 -0.086 0.000 0.948 23 K CB -0.155 32.308 32.500 -0.061 0.000 0.762 23 K HN 0.200 nan 8.250 nan 0.000 0.472 24 R N -0.529 119.978 120.500 0.011 0.000 2.317 24 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 24 R C 1.309 177.634 176.300 0.042 0.000 0.914 24 R CA -0.024 56.093 56.100 0.028 0.000 1.060 24 R CB -0.166 30.166 30.300 0.054 0.000 1.015 24 R HN 0.134 nan 8.270 nan 0.000 0.498 25 F N 0.932 120.826 119.950 -0.092 0.000 2.293 25 F HA -0.017 4.509 4.527 -0.000 0.000 0.300 25 F C 1.679 177.434 175.800 -0.074 0.000 1.086 25 F CA 1.915 59.870 58.000 -0.076 0.000 1.375 25 F CB 0.199 39.130 39.000 -0.115 0.000 1.045 25 F HN 0.227 nan 8.300 nan 0.000 0.516 26 G N -0.283 108.477 108.800 -0.067 0.000 2.218 26 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 26 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 26 G C 0.061 174.921 174.900 -0.066 0.000 0.994 26 G CA 0.138 45.166 45.100 -0.119 0.000 0.637 26 G HN 0.658 nan 8.290 nan 0.000 0.505 27 Q N -1.013 118.760 119.800 -0.045 0.000 2.648 27 Q HA 0.693 5.033 4.340 -0.000 0.000 0.300 27 Q C -1.544 174.210 176.000 -0.410 0.000 0.954 27 Q CA -1.114 54.576 55.803 -0.189 0.000 0.757 27 Q CB 0.996 29.622 28.738 -0.187 0.000 1.482 27 Q HN 0.182 nan 8.270 nan 0.000 0.437 28 N N 0.051 118.454 118.700 -0.495 0.000 2.500 28 N HA 0.432 5.172 4.740 -0.000 0.000 0.291 28 N C -1.853 173.540 175.510 -0.196 0.000 1.092 28 N CA -0.350 52.446 53.050 -0.423 0.000 0.890 28 N CB 1.215 39.471 38.487 -0.385 0.000 1.466 28 N HN 0.322 nan 8.380 nan 0.000 0.507 29 F N 1.225 121.286 119.950 0.186 0.000 2.427 29 F HA 0.302 4.829 4.527 -0.000 0.000 0.352 29 F C 0.575 176.540 175.800 0.275 0.000 1.100 29 F CA -0.856 57.276 58.000 0.219 0.000 1.191 29 F CB 0.471 39.561 39.000 0.149 0.000 1.128 29 F HN 0.244 nan 8.300 nan 0.000 0.533 30 L N 4.775 126.234 121.223 0.393 0.000 2.534 30 L HA 0.105 4.445 4.340 -0.000 0.000 0.271 30 L C 0.666 177.581 176.870 0.075 0.000 1.178 30 L CA 0.251 55.157 54.840 0.110 0.000 0.907 30 L CB 0.583 42.691 42.059 0.081 0.000 1.164 30 L HN 0.611 nan 8.230 nan 0.000 0.482 31 V N 0.725 120.628 119.914 -0.018 0.000 3.380 31 V HA 0.349 4.469 4.120 -0.000 0.000 0.307 31 V C 0.562 176.635 176.094 -0.036 0.000 1.434 31 V CA 0.046 62.347 62.300 0.002 0.000 1.075 31 V CB 0.339 32.185 31.823 0.039 0.000 0.954 31 V HN 0.714 nan 8.190 nan 0.000 0.444 32 S N 0.767 116.428 115.700 -0.066 0.000 2.461 32 S HA 0.394 4.864 4.470 -0.000 0.000 0.322 32 S C 0.847 175.449 174.600 0.004 0.000 1.063 32 S CA -0.339 57.855 58.200 -0.010 0.000 1.120 32 S CB 1.146 64.395 63.200 0.082 0.000 0.968 32 S HN 0.565 nan 8.310 nan 0.000 0.467 33 E N 3.364 123.553 120.200 -0.018 0.000 2.150 33 E HA -0.097 4.252 4.350 -0.000 0.000 0.193 33 E C 2.131 178.697 176.600 -0.056 0.000 0.985 33 E CA 1.079 57.463 56.400 -0.027 0.000 0.814 33 E CB -0.047 29.634 29.700 -0.032 0.000 0.752 33 E HN 0.814 nan 8.360 nan 0.000 0.466 34 A N 0.714 123.470 122.820 -0.106 0.000 1.902 34 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 34 A C 1.621 179.030 177.584 -0.293 0.000 1.181 34 A CA 1.629 53.533 52.037 -0.221 0.000 0.623 34 A CB -0.669 18.144 19.000 -0.312 0.000 0.818 34 A HN 0.254 nan 8.150 nan 0.000 0.443 35 H N -1.397 117.606 119.070 -0.111 0.000 2.395 35 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 35 H C 1.888 177.214 175.328 -0.002 0.000 1.070 35 H CA 1.210 57.206 56.048 -0.086 0.000 1.356 35 H CB -0.135 29.592 29.762 -0.058 0.000 1.401 35 H HN 0.379 nan 8.280 nan 0.000 0.524 36 L N 0.941 122.220 121.223 0.093 0.000 2.013 36 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 36 L C 2.512 179.420 176.870 0.062 0.000 1.073 36 L CA 1.738 56.624 54.840 0.077 0.000 0.753 36 L CB -0.358 41.726 42.059 0.041 0.000 0.890 36 L HN 0.145 nan 8.230 nan 0.000 0.432 37 R N -0.887 119.619 120.500 0.009 0.000 2.091 37 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 37 R C 2.497 178.803 176.300 0.009 0.000 1.136 37 R CA 1.656 57.756 56.100 -0.000 0.000 0.959 37 R CB -0.218 30.056 30.300 -0.043 0.000 0.856 37 R HN 0.339 nan 8.270 nan 0.000 0.437 38 R N 0.040 120.519 120.500 -0.035 0.000 2.115 38 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 38 R C 2.278 178.692 176.300 0.190 0.000 1.111 38 R CA 1.405 57.483 56.100 -0.036 0.000 0.976 38 R CB -0.167 29.893 30.300 -0.401 0.000 0.870 38 R HN 0.310 nan 8.270 nan 0.000 0.445 39 I N -0.119 120.604 120.570 0.255 0.000 2.202 39 I HA -0.249 3.920 4.170 -0.000 0.000 0.242 39 I C 2.196 178.418 176.117 0.175 0.000 1.091 39 I CA 0.991 62.447 61.300 0.260 0.000 1.368 39 I CB -0.226 37.908 38.000 0.223 0.000 1.058 39 I HN -0.040 nan 8.210 nan 0.000 0.410 40 V N 0.703 120.711 119.914 0.156 0.000 2.332 40 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 40 V C 2.536 178.722 176.094 0.153 0.000 1.055 40 V CA 1.779 64.199 62.300 0.200 0.000 1.038 40 V CB -0.663 31.266 31.823 0.177 0.000 0.651 40 V HN 0.405 nan 8.190 nan 0.000 0.450 41 E N 0.342 120.597 120.200 0.091 0.000 2.085 41 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 41 E C 2.356 178.963 176.600 0.011 0.000 0.994 41 E CA 1.570 57.988 56.400 0.030 0.000 0.801 41 E CB -0.595 29.118 29.700 0.022 0.000 0.743 41 E HN 0.594 nan 8.360 nan 0.000 0.453 42 A N 1.036 123.902 122.820 0.075 0.000 2.019 42 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 42 A C 2.279 179.859 177.584 -0.005 0.000 1.164 42 A CA 1.768 53.842 52.037 0.063 0.000 0.644 42 A CB -0.300 18.776 19.000 0.126 0.000 0.805 42 A HN 0.240 nan 8.150 nan 0.000 0.449 43 A N -0.628 122.187 122.820 -0.008 0.000 2.123 43 A HA 0.169 4.489 4.320 -0.000 0.000 0.214 43 A C 1.340 178.727 177.584 -0.328 0.000 1.152 43 A CA -0.174 51.841 52.037 -0.036 0.000 0.728 43 A CB -0.098 19.014 19.000 0.187 0.000 0.814 43 A HN 0.516 nan 8.150 nan 0.000 0.464 44 R N 0.769 120.964 120.500 -0.508 0.000 2.694 44 R HA 0.281 4.621 4.340 -0.000 0.000 0.268 44 R C -2.369 173.706 176.300 -0.375 0.000 1.061 44 R CA -1.282 54.365 56.100 -0.756 0.000 1.133 44 R CB -0.039 29.955 30.300 -0.511 0.000 1.020 44 R HN 0.248 nan 8.270 nan 0.000 0.475 45 P HA 0.111 nan 4.420 nan 0.000 0.281 45 P C -0.858 176.221 177.300 -0.368 0.000 1.249 45 P CA -0.306 62.569 63.100 -0.374 0.000 0.810 45 P CB 0.506 32.117 31.700 -0.148 0.000 1.008 46 F N 0.824 120.782 119.950 0.013 0.000 2.626 46 F HA 0.111 4.637 4.527 -0.000 0.000 0.353 46 F C 1.821 177.633 175.800 0.020 0.000 1.230 46 F CA -0.033 57.975 58.000 0.014 0.000 1.298 46 F CB -0.900 38.102 39.000 0.003 0.000 1.670 46 F HN 0.250 nan 8.300 nan 0.000 0.633 47 T N -2.481 112.152 114.554 0.132 0.000 3.100 47 T HA 0.417 4.767 4.350 -0.000 0.000 0.253 47 T C 0.882 175.647 174.700 0.109 0.000 1.118 47 T CA 0.303 62.461 62.100 0.097 0.000 1.058 47 T CB 0.101 69.002 68.868 0.055 0.000 0.953 47 T HN 0.433 nan 8.240 nan 0.000 0.515 48 G N 1.536 110.424 108.800 0.146 0.000 2.695 48 G HA2 0.634 4.594 3.960 -0.000 0.000 0.290 48 G HA3 0.634 4.594 3.960 -0.000 0.000 0.290 48 G C -3.286 171.706 174.900 0.154 0.000 1.410 48 G CA -1.762 43.427 45.100 0.147 0.000 0.844 48 G HN -0.051 nan 8.290 nan 0.000 0.478 49 P HA 0.309 nan 4.420 nan 0.000 0.272 49 P C -0.312 176.999 177.300 0.019 0.000 1.223 49 P CA -0.213 62.897 63.100 0.017 0.000 0.784 49 P CB 1.432 33.120 31.700 -0.020 0.000 0.923 50 V N 3.227 123.045 119.914 -0.161 0.000 2.472 50 V HA 0.308 4.428 4.120 -0.000 0.000 0.290 50 V C -0.012 175.839 176.094 -0.405 0.000 1.037 50 V CA -0.236 62.000 62.300 -0.107 0.000 0.908 50 V CB 0.322 32.082 31.823 -0.105 0.000 0.985 50 V HN 0.327 nan 8.190 nan 0.000 0.454 51 F N 2.709 122.707 119.950 0.080 0.000 2.402 51 F HA 0.430 4.957 4.527 -0.000 0.000 0.355 51 F C 0.435 176.222 175.800 -0.022 0.000 1.123 51 F CA -0.389 57.648 58.000 0.062 0.000 1.021 51 F CB 1.298 40.461 39.000 0.273 0.000 1.160 51 F HN 0.469 nan 8.300 nan 0.000 0.451 52 E N 3.915 124.128 120.200 0.021 0.000 2.073 52 E HA 0.400 4.749 4.350 -0.000 0.000 0.269 52 E C -1.340 175.259 176.600 -0.001 0.000 0.917 52 E CA -0.485 55.904 56.400 -0.019 0.000 0.757 52 E CB 1.284 30.952 29.700 -0.052 0.000 1.111 52 E HN 0.403 nan 8.360 nan 0.000 0.410 53 V N 3.921 123.843 119.914 0.013 0.000 2.432 53 V HA 0.405 4.525 4.120 -0.000 0.000 0.271 53 V C 0.838 176.954 176.094 0.036 0.000 1.046 53 V CA 0.553 62.879 62.300 0.043 0.000 0.945 53 V CB 1.024 32.894 31.823 0.078 0.000 0.992 53 V HN 0.975 nan 8.190 nan 0.000 0.471 54 G N 7.194 116.023 108.800 0.047 0.000 2.452 54 G HA2 -0.114 3.845 3.960 -0.000 0.000 0.275 54 G HA3 -0.114 3.845 3.960 -0.000 0.000 0.275 54 G C -1.161 173.787 174.900 0.080 0.000 1.131 54 G CA -0.069 45.076 45.100 0.075 0.000 1.031 54 G HN 0.664 nan 8.290 nan 0.000 0.511 55 P HA 0.064 nan 4.420 nan 0.000 0.230 55 P C 1.910 179.299 177.300 0.149 0.000 1.158 55 P CA 1.743 64.884 63.100 0.068 0.000 0.769 55 P CB 0.047 31.753 31.700 0.009 0.000 0.807 56 G N 1.420 110.360 108.800 0.234 0.000 2.602 56 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.310 56 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.310 56 G C 0.757 175.828 174.900 0.285 0.000 1.183 56 G CA 0.511 45.880 45.100 0.448 0.000 0.979 56 G HN 0.330 nan 8.290 nan 0.000 0.545 57 L N 1.994 123.297 121.223 0.133 0.000 2.592 57 L HA 0.457 4.797 4.340 -0.000 0.000 0.227 57 L C 2.149 179.014 176.870 -0.009 0.000 1.127 57 L CA 0.845 55.645 54.840 -0.067 0.000 0.884 57 L CB -0.141 41.768 42.059 -0.251 0.000 1.065 57 L HN 1.945 nan 8.230 nan 0.000 0.457 58 G N -0.169 108.656 108.800 0.041 0.000 2.141 58 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.231 58 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.231 58 G C 1.042 175.951 174.900 0.015 0.000 0.984 58 G CA 0.405 45.516 45.100 0.019 0.000 0.660 58 G HN 0.367 nan 8.290 nan 0.000 0.525 59 A N -0.279 122.561 122.820 0.033 0.000 1.883 59 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 59 A C 2.353 179.953 177.584 0.027 0.000 1.186 59 A CA 2.317 54.371 52.037 0.029 0.000 0.624 59 A CB -0.294 18.736 19.000 0.049 0.000 0.822 59 A HN 1.297 nan 8.150 nan 0.000 0.444 60 L N -0.195 121.054 121.223 0.043 0.000 2.109 60 L HA -0.063 4.276 4.340 -0.000 0.000 0.207 60 L C 2.454 179.322 176.870 -0.003 0.000 1.086 60 L CA 2.647 57.507 54.840 0.034 0.000 0.760 60 L CB -0.989 41.103 42.059 0.055 0.000 0.910 60 L HN 0.414 nan 8.230 nan 0.000 0.437 61 T N -0.345 114.202 114.554 -0.012 0.000 2.665 61 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 61 T C 2.004 176.669 174.700 -0.059 0.000 1.035 61 T CA 1.895 63.967 62.100 -0.047 0.000 1.151 61 T CB -0.298 68.545 68.868 -0.042 0.000 0.862 61 T HN 0.365 nan 8.240 nan 0.000 0.438 62 R N 0.890 121.367 120.500 -0.038 0.000 2.081 62 R HA 0.063 4.403 4.340 -0.000 0.000 0.235 62 R C 2.877 179.150 176.300 -0.044 0.000 1.131 62 R CA 1.251 57.327 56.100 -0.040 0.000 0.960 62 R CB -0.495 29.791 30.300 -0.025 0.000 0.856 62 R HN 0.402 nan 8.270 nan 0.000 0.436 63 A N 1.107 123.909 122.820 -0.029 0.000 1.930 63 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 63 A C 2.163 179.721 177.584 -0.044 0.000 1.175 63 A CA 1.005 53.032 52.037 -0.018 0.000 0.627 63 A CB -0.411 18.596 19.000 0.011 0.000 0.815 63 A HN 0.158 nan 8.150 nan 0.000 0.443 64 L N -0.669 120.503 121.223 -0.086 0.000 2.027 64 L HA -0.165 4.174 4.340 -0.000 0.000 0.206 64 L C 2.553 179.244 176.870 -0.299 0.000 1.074 64 L CA 1.053 55.763 54.840 -0.216 0.000 0.745 64 L CB -0.518 41.404 42.059 -0.229 0.000 0.898 64 L HN 0.372 nan 8.230 nan 0.000 0.433 65 L N -0.395 120.708 121.223 -0.199 0.000 2.042 65 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 65 L C 2.575 179.368 176.870 -0.128 0.000 1.076 65 L CA 1.455 56.192 54.840 -0.173 0.000 0.749 65 L CB -0.517 41.472 42.059 -0.117 0.000 0.893 65 L HN 0.313 nan 8.230 nan 0.000 0.432 66 E N 0.419 120.568 120.200 -0.086 0.000 2.118 66 E HA -0.232 4.117 4.350 -0.000 0.000 0.195 66 E C 1.993 178.575 176.600 -0.030 0.000 0.992 66 E CA 1.198 57.570 56.400 -0.046 0.000 0.804 66 E CB -0.020 29.664 29.700 -0.026 0.000 0.741 66 E HN 0.461 nan 8.360 nan 0.000 0.458 67 A N -0.502 122.297 122.820 -0.035 0.000 2.235 67 A HA 0.257 4.577 4.320 -0.000 0.000 0.208 67 A C 1.612 179.221 177.584 0.041 0.000 1.172 67 A CA 0.898 52.968 52.037 0.055 0.000 0.786 67 A CB -0.348 18.773 19.000 0.201 0.000 0.804 67 A HN 0.490 nan 8.150 nan 0.000 0.479 68 G N -2.326 106.419 108.800 -0.092 0.000 2.159 68 G HA2 0.136 4.096 3.960 -0.000 0.000 0.227 68 G HA3 0.136 4.096 3.960 -0.000 0.000 0.227 68 G C 0.414 175.198 174.900 -0.194 0.000 0.986 68 G CA 0.155 45.211 45.100 -0.073 0.000 0.651 68 G HN 1.503 nan 8.290 nan 0.000 0.523 69 A N -0.135 122.372 122.820 -0.522 0.000 2.366 69 A HA 0.652 4.972 4.320 -0.000 0.000 0.249 69 A C 0.322 177.723 177.584 -0.305 0.000 1.084 69 A CA 0.255 51.921 52.037 -0.618 0.000 0.794 69 A CB 0.348 18.703 19.000 -1.076 0.000 1.034 69 A HN 0.484 nan 8.150 nan 0.000 0.491 70 E N 0.106 120.174 120.200 -0.219 0.000 2.174 70 E HA 0.496 4.846 4.350 -0.000 0.000 0.282 70 E C -1.194 175.262 176.600 -0.240 0.000 0.992 70 E CA -0.396 55.896 56.400 -0.180 0.000 0.803 70 E CB 1.736 31.363 29.700 -0.121 0.000 1.090 70 E HN 0.333 nan 8.360 nan 0.000 0.396 71 V N 2.825 122.597 119.914 -0.237 0.000 2.540 71 V HA 0.354 4.474 4.120 -0.000 0.000 0.302 71 V C -0.255 175.675 176.094 -0.274 0.000 1.035 71 V CA -0.816 61.322 62.300 -0.270 0.000 0.873 71 V CB 2.197 33.893 31.823 -0.211 0.000 0.992 71 V HN 0.673 nan 8.190 nan 0.000 0.428 72 T N 4.210 118.535 114.554 -0.382 0.000 2.788 72 T HA 0.638 4.988 4.350 -0.000 0.000 0.296 72 T C 0.056 174.639 174.700 -0.195 0.000 1.009 72 T CA -0.192 61.741 62.100 -0.278 0.000 0.949 72 T CB 1.211 69.886 68.868 -0.322 0.000 0.946 72 T HN 0.914 nan 8.240 nan 0.000 0.453 73 A N 4.403 127.128 122.820 -0.158 0.000 2.274 73 A HA 0.764 5.084 4.320 -0.000 0.000 0.309 73 A C -0.233 177.231 177.584 -0.199 0.000 1.226 73 A CA -0.629 51.319 52.037 -0.147 0.000 0.853 73 A CB 0.050 18.971 19.000 -0.132 0.000 1.146 73 A HN 0.881 nan 8.150 nan 0.000 0.518 74 I N 2.102 122.570 120.570 -0.170 0.000 2.411 74 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 74 I C -0.390 175.642 176.117 -0.141 0.000 1.012 74 I CA -0.329 60.853 61.300 -0.196 0.000 1.119 74 I CB 1.778 39.652 38.000 -0.210 0.000 1.261 74 I HN 0.694 nan 8.210 nan 0.000 0.448 75 E N 6.098 126.155 120.200 -0.238 0.000 2.187 75 E HA 0.270 4.620 4.350 -0.000 0.000 0.268 75 E C 0.249 176.893 176.600 0.074 0.000 0.896 75 E CA -0.584 55.767 56.400 -0.082 0.000 0.766 75 E CB 1.793 31.419 29.700 -0.122 0.000 1.142 75 E HN 0.473 nan 8.360 nan 0.000 0.408 76 K N 3.123 123.595 120.400 0.120 0.000 2.186 76 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 76 K C -0.055 176.636 176.600 0.152 0.000 1.052 76 K CA 0.419 56.783 56.287 0.128 0.000 0.965 76 K CB 0.245 32.795 32.500 0.084 0.000 0.746 76 K HN 0.469 nan 8.250 nan 0.000 0.457 77 D N 1.538 122.038 120.400 0.166 0.000 2.374 77 D HA 0.025 4.665 4.640 -0.000 0.000 0.240 77 D C 1.026 177.439 176.300 0.190 0.000 1.229 77 D CA -0.021 54.055 54.000 0.127 0.000 0.895 77 D CB 0.783 41.638 40.800 0.091 0.000 1.046 77 D HN 0.166 nan 8.370 nan 0.000 0.498 78 L N 3.424 124.709 121.223 0.104 0.000 2.265 78 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 78 L C 2.324 179.149 176.870 -0.075 0.000 1.117 78 L CA 0.648 55.477 54.840 -0.017 0.000 0.782 78 L CB -0.147 41.889 42.059 -0.039 0.000 0.914 78 L HN 0.297 nan 8.230 nan 0.000 0.441 79 R N 0.100 120.610 120.500 0.016 0.000 2.193 79 R HA -0.080 4.259 4.340 -0.000 0.000 0.229 79 R C 1.883 178.233 176.300 0.083 0.000 1.110 79 R CA 0.918 57.050 56.100 0.053 0.000 0.988 79 R CB -0.198 30.166 30.300 0.106 0.000 0.871 79 R HN 0.375 nan 8.270 nan 0.000 0.458 80 L N 0.169 121.472 121.223 0.134 0.000 2.591 80 L HA 0.070 4.410 4.340 -0.000 0.000 0.228 80 L C 2.419 179.332 176.870 0.073 0.000 1.133 80 L CA 0.100 55.039 54.840 0.165 0.000 0.880 80 L CB -0.262 41.982 42.059 0.308 0.000 1.033 80 L HN 0.149 nan 8.230 nan 0.000 0.450 81 R N 1.415 121.808 120.500 -0.178 0.000 2.094 81 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 81 R C -0.480 175.724 176.300 -0.159 0.000 1.137 81 R CA 1.986 57.810 56.100 -0.460 0.000 0.943 81 R CB -1.052 28.723 30.300 -0.874 0.000 0.850 81 R HN 0.216 nan 8.270 nan 0.000 0.433 82 P HA -0.091 nan 4.420 nan 0.000 0.218 82 P C 1.404 178.488 177.300 -0.360 0.000 1.149 82 P CA 0.976 63.995 63.100 -0.135 0.000 0.817 82 P CB 0.010 31.711 31.700 0.002 0.000 0.785 83 V N -0.457 119.163 119.914 -0.490 0.000 2.270 83 V HA -0.211 3.908 4.120 -0.000 0.000 0.245 83 V C 2.486 178.467 176.094 -0.188 0.000 1.043 83 V CA 1.642 63.617 62.300 -0.542 0.000 1.014 83 V CB -1.330 30.292 31.823 -0.334 0.000 0.645 83 V HN 0.036 nan 8.190 nan 0.000 0.447 84 L N -0.352 120.854 121.223 -0.028 0.000 2.093 84 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 84 L C 2.575 179.480 176.870 0.059 0.000 1.085 84 L CA 1.545 56.420 54.840 0.060 0.000 0.755 84 L CB -0.538 41.636 42.059 0.191 0.000 0.904 84 L HN 0.377 nan 8.230 nan 0.000 0.435 85 E N -0.390 119.850 120.200 0.066 0.000 2.153 85 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 85 E C 2.019 178.640 176.600 0.034 0.000 0.988 85 E CA 1.158 57.596 56.400 0.062 0.000 0.811 85 E CB 0.056 29.791 29.700 0.057 0.000 0.746 85 E HN 0.470 nan 8.360 nan 0.000 0.466 86 E N 0.284 120.493 120.200 0.015 0.000 2.028 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 86 E C 2.125 178.736 176.600 0.019 0.000 0.984 86 E CA 1.847 58.268 56.400 0.036 0.000 0.800 86 E CB 0.030 29.781 29.700 0.084 0.000 0.758 86 E HN 0.274 nan 8.360 nan 0.000 0.448 87 T N -0.731 113.822 114.554 -0.001 0.000 2.915 87 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 87 T C 1.791 176.489 174.700 -0.003 0.000 1.071 87 T CA 0.878 62.975 62.100 -0.006 0.000 1.132 87 T CB -0.163 68.690 68.868 -0.024 0.000 0.878 87 T HN 0.161 nan 8.240 nan 0.000 0.479 88 L N 1.183 122.408 121.223 0.003 0.000 2.607 88 L HA 0.312 4.652 4.340 -0.000 0.000 0.228 88 L C 1.303 178.175 176.870 0.004 0.000 1.123 88 L CA -0.414 54.425 54.840 -0.000 0.000 0.890 88 L CB -0.086 41.973 42.059 0.001 0.000 1.103 88 L HN 0.191 nan 8.230 nan 0.000 0.468 89 S N 0.634 116.340 115.700 0.011 0.000 2.575 89 S HA 0.208 4.678 4.470 -0.000 0.000 0.295 89 S C 1.390 175.992 174.600 0.004 0.000 1.267 89 S CA 0.861 59.068 58.200 0.012 0.000 1.074 89 S CB 0.261 63.471 63.200 0.017 0.000 0.829 89 S HN 0.681 nan 8.310 nan 0.000 0.497 90 G N 3.436 112.238 108.800 0.003 0.000 2.162 90 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.260 90 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.260 90 G C -0.047 174.848 174.900 -0.009 0.000 0.976 90 G CA 0.469 45.568 45.100 -0.002 0.000 0.655 90 G HN 0.709 nan 8.290 nan 0.000 0.533 91 L N 1.005 122.220 121.223 -0.012 0.000 2.334 91 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 91 L C -1.663 175.191 176.870 -0.027 0.000 1.036 91 L CA -2.247 52.580 54.840 -0.022 0.000 0.807 91 L CB 1.651 43.693 42.059 -0.028 0.000 1.231 91 L HN -0.083 nan 8.230 nan 0.000 0.438 92 P HA 0.164 nan 4.420 nan 0.000 0.247 92 P C -0.812 176.453 177.300 -0.058 0.000 1.756 92 P CA 0.080 63.156 63.100 -0.041 0.000 1.117 92 P CB 0.884 32.559 31.700 -0.042 0.000 1.869 93 V N 3.498 123.380 119.914 -0.053 0.000 2.971 93 V HA 0.594 4.714 4.120 -0.000 0.000 0.309 93 V C -0.935 175.125 176.094 -0.056 0.000 1.130 93 V CA -1.185 61.072 62.300 -0.071 0.000 0.964 93 V CB 3.101 34.880 31.823 -0.073 0.000 1.029 93 V HN 0.275 nan 8.190 nan 0.000 0.427 94 R N 4.242 124.699 120.500 -0.072 0.000 2.294 94 R HA 0.704 5.044 4.340 -0.000 0.000 0.319 94 R C -1.454 174.805 176.300 -0.068 0.000 0.984 94 R CA -0.361 55.710 56.100 -0.048 0.000 0.861 94 R CB 1.428 31.709 30.300 -0.031 0.000 1.104 94 R HN 0.708 nan 8.270 nan 0.000 0.451 95 L N 5.441 126.632 121.223 -0.054 0.000 2.313 95 L HA 0.584 4.924 4.340 -0.000 0.000 0.283 95 L C -1.477 175.307 176.870 -0.144 0.000 1.013 95 L CA -0.548 54.216 54.840 -0.127 0.000 0.816 95 L CB 1.979 43.999 42.059 -0.065 0.000 1.236 95 L HN 0.482 nan 8.230 nan 0.000 0.419 96 V N 5.564 125.307 119.914 -0.286 0.000 2.588 96 V HA 0.451 4.571 4.120 -0.000 0.000 0.304 96 V C -0.829 174.999 176.094 -0.442 0.000 1.042 96 V CA -0.404 61.788 62.300 -0.180 0.000 0.877 96 V CB 1.681 33.505 31.823 0.002 0.000 0.996 96 V HN 0.508 nan 8.190 nan 0.000 0.425 97 F N 3.835 123.818 119.950 0.055 0.000 2.334 97 F HA 0.723 5.250 4.527 -0.000 0.000 0.367 97 F C 0.252 176.086 175.800 0.055 0.000 1.115 97 F CA -0.022 58.008 58.000 0.050 0.000 1.116 97 F CB 1.102 40.125 39.000 0.038 0.000 1.230 97 F HN 0.495 nan 8.300 nan 0.000 0.484 98 Q N 1.601 121.486 119.800 0.142 0.000 2.545 98 Q HA 0.134 4.474 4.340 -0.000 0.000 0.273 98 Q C -1.787 174.279 176.000 0.111 0.000 0.975 98 Q CA -0.881 54.997 55.803 0.124 0.000 0.876 98 Q CB 1.994 30.808 28.738 0.127 0.000 1.472 98 Q HN 0.455 nan 8.270 nan 0.000 0.389 99 D N 1.470 121.932 120.400 0.104 0.000 2.401 99 D HA 0.128 4.768 4.640 -0.000 0.000 0.254 99 D C 0.638 177.031 176.300 0.156 0.000 1.192 99 D CA 0.876 54.941 54.000 0.108 0.000 0.885 99 D CB 1.544 42.392 40.800 0.079 0.000 1.147 99 D HN 0.691 nan 8.370 nan 0.000 0.478 100 A N 4.624 127.565 122.820 0.201 0.000 2.024 100 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 100 A C 2.369 180.226 177.584 0.455 0.000 1.164 100 A CA 0.914 53.159 52.037 0.346 0.000 0.643 100 A CB -0.399 18.835 19.000 0.391 0.000 0.806 100 A HN 0.758 nan 8.150 nan 0.000 0.451 101 L N -1.108 120.290 121.223 0.291 0.000 2.265 101 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 101 L C 1.919 178.923 176.870 0.222 0.000 1.117 101 L CA 0.809 55.805 54.840 0.260 0.000 0.782 101 L CB -0.287 41.861 42.059 0.149 0.000 0.914 101 L HN 0.387 nan 8.230 nan 0.000 0.441 102 L N -2.420 118.896 121.223 0.156 0.000 2.616 102 L HA 0.073 4.413 4.340 -0.000 0.000 0.229 102 L C 0.576 177.420 176.870 -0.044 0.000 1.110 102 L CA -0.474 54.401 54.840 0.058 0.000 0.884 102 L CB -0.072 42.009 42.059 0.037 0.000 1.115 102 L HN 0.082 nan 8.230 nan 0.000 0.481 103 Y N 4.084 124.249 120.300 -0.225 0.000 2.497 103 Y HA 0.086 4.636 4.550 -0.000 0.000 0.334 103 Y C -1.831 173.637 175.900 -0.721 0.000 1.199 103 Y CA -2.152 55.614 58.100 -0.556 0.000 1.425 103 Y CB 0.581 38.496 38.460 -0.908 0.000 1.291 103 Y HN -0.108 nan 8.280 nan 0.000 0.562 104 P HA 0.010 nan 4.420 nan 0.000 0.244 104 P C -0.369 176.614 177.300 -0.528 0.000 1.769 104 P CA 0.292 62.987 63.100 -0.675 0.000 1.102 104 P CB -0.520 30.837 31.700 -0.573 0.000 1.937 105 W N 1.155 122.421 121.300 -0.055 0.000 2.392 105 W HA -0.131 4.529 4.660 -0.000 0.000 0.279 105 W C 1.805 178.242 176.519 -0.137 0.000 1.225 105 W CA 0.461 57.792 57.345 -0.023 0.000 1.233 105 W CB -0.647 28.854 29.460 0.067 0.000 1.122 105 W HN 0.227 nan 8.180 nan 0.000 0.561 106 E N 0.467 120.702 120.200 0.058 0.000 2.209 106 E HA -0.192 4.157 4.350 -0.000 0.000 0.196 106 E C 1.811 178.376 176.600 -0.058 0.000 0.993 106 E CA 1.270 57.662 56.400 -0.013 0.000 0.819 106 E CB -0.338 29.349 29.700 -0.023 0.000 0.745 106 E HN 0.259 nan 8.360 nan 0.000 0.477 107 E N 0.087 120.229 120.200 -0.095 0.000 2.299 107 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 107 E C 0.665 177.228 176.600 -0.061 0.000 0.998 107 E CA 0.260 56.606 56.400 -0.090 0.000 0.851 107 E CB -0.089 29.530 29.700 -0.136 0.000 0.795 107 E HN 0.244 nan 8.360 nan 0.000 0.492 108 V N 0.797 120.651 119.914 -0.101 0.000 2.843 108 V HA 0.140 4.260 4.120 -0.000 0.000 0.305 108 V C -2.469 173.603 176.094 -0.036 0.000 1.065 108 V CA -1.790 60.447 62.300 -0.105 0.000 1.116 108 V CB 0.023 31.604 31.823 -0.404 0.000 0.968 108 V HN -0.164 nan 8.190 nan 0.000 0.487 109 P HA 0.117 nan 4.420 nan 0.000 0.265 109 P C -0.412 176.882 177.300 -0.009 0.000 1.193 109 P CA 0.096 63.228 63.100 0.053 0.000 0.765 109 P CB 0.271 32.039 31.700 0.115 0.000 0.823 110 Q N 1.910 121.691 119.800 -0.033 0.000 2.315 110 Q HA 0.239 4.579 4.340 -0.000 0.000 0.289 110 Q C 1.144 177.144 176.000 -0.001 0.000 1.044 110 Q CA 1.292 57.063 55.803 -0.053 0.000 0.920 110 Q CB -0.392 28.325 28.738 -0.035 0.000 1.214 110 Q HN 0.821 nan 8.270 nan 0.000 0.392 111 G N 2.238 111.040 108.800 0.004 0.000 2.175 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 111 G C 0.087 175.069 174.900 0.136 0.000 0.982 111 G CA 0.120 45.259 45.100 0.066 0.000 0.641 111 G HN 0.634 nan 8.290 nan 0.000 0.527 112 S N -0.389 115.409 115.700 0.164 0.000 2.580 112 S HA 0.588 5.058 4.470 -0.000 0.000 0.266 112 S C 0.151 175.040 174.600 0.483 0.000 1.354 112 S CA 0.096 58.513 58.200 0.361 0.000 1.008 112 S CB 0.983 64.480 63.200 0.494 0.000 0.898 112 S HN 0.396 nan 8.310 nan 0.000 0.555 113 L N 2.049 123.550 121.223 0.464 0.000 2.329 113 L HA 0.530 4.870 4.340 -0.000 0.000 0.279 113 L C -0.511 176.483 176.870 0.208 0.000 1.014 113 L CA -0.214 54.802 54.840 0.293 0.000 0.814 113 L CB 1.452 43.640 42.059 0.216 0.000 1.257 113 L HN 0.449 nan 8.230 nan 0.000 0.424 114 L N 4.671 125.792 121.223 -0.170 0.000 2.313 114 L HA 0.672 5.011 4.340 -0.000 0.000 0.283 114 L C -1.195 175.429 176.870 -0.410 0.000 1.013 114 L CA -0.485 54.080 54.840 -0.459 0.000 0.816 114 L CB 1.871 43.161 42.059 -1.282 0.000 1.236 114 L HN 0.325 nan 8.230 nan 0.000 0.419 115 V N 4.740 124.487 119.914 -0.278 0.000 2.444 115 V HA 0.795 4.915 4.120 -0.000 0.000 0.294 115 V C -0.002 175.932 176.094 -0.267 0.000 1.022 115 V CA -0.527 61.616 62.300 -0.262 0.000 0.850 115 V CB 1.467 33.230 31.823 -0.099 0.000 0.992 115 V HN 0.942 nan 8.190 nan 0.000 0.426 116 A N 3.932 126.540 122.820 -0.352 0.000 2.374 116 A HA 0.728 5.048 4.320 -0.000 0.000 0.305 116 A C -0.706 176.840 177.584 -0.063 0.000 1.053 116 A CA -0.642 51.279 52.037 -0.193 0.000 0.726 116 A CB 1.384 20.250 19.000 -0.223 0.000 1.229 116 A HN 0.648 nan 8.150 nan 0.000 0.431 117 N N 2.926 121.623 118.700 -0.005 0.000 2.501 117 N HA 0.430 5.170 4.740 -0.000 0.000 0.245 117 N C -1.476 174.031 175.510 -0.005 0.000 0.974 117 N CA -0.183 52.875 53.050 0.014 0.000 0.941 117 N CB 0.524 39.040 38.487 0.049 0.000 1.122 117 N HN 0.585 nan 8.380 nan 0.000 0.507 118 L N 6.063 127.235 121.223 -0.084 0.000 2.384 118 L HA 0.408 4.748 4.340 -0.000 0.000 0.261 118 L C -1.469 175.155 176.870 -0.410 0.000 1.024 118 L CA -1.463 53.198 54.840 -0.298 0.000 0.899 118 L CB 1.966 43.777 42.059 -0.414 0.000 1.243 118 L HN 0.332 nan 8.230 nan 0.000 0.449 119 P HA -0.073 nan 4.420 nan 0.000 0.237 119 P C -0.210 177.030 177.300 -0.099 0.000 1.178 119 P CA 0.744 63.747 63.100 -0.162 0.000 0.766 119 P CB -0.160 31.476 31.700 -0.107 0.000 0.876 120 Y N -3.466 116.803 120.300 -0.052 0.000 2.519 120 Y HA 0.520 5.070 4.550 -0.000 0.000 0.324 120 Y C 2.047 177.957 175.900 0.017 0.000 1.214 120 Y CA -1.161 56.928 58.100 -0.018 0.000 1.260 120 Y CB -0.336 38.112 38.460 -0.020 0.000 1.311 120 Y HN -0.308 nan 8.280 nan 0.000 0.505 121 H N 0.546 119.679 119.070 0.104 0.000 2.395 121 H HA 0.163 4.719 4.556 -0.000 0.000 0.299 121 H C -0.062 175.271 175.328 0.007 0.000 1.070 121 H CA 1.256 57.313 56.048 0.014 0.000 1.356 121 H CB 0.267 30.041 29.762 0.020 0.000 1.401 121 H HN 0.486 nan 8.280 nan 0.000 0.524 122 I N 1.459 122.092 120.570 0.104 0.000 2.313 122 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 122 I C 0.717 176.882 176.117 0.080 0.000 1.091 122 I CA 0.057 61.363 61.300 0.011 0.000 1.216 122 I CB 0.243 38.280 38.000 0.062 0.000 1.434 122 I HN 0.279 nan 8.210 nan 0.000 0.487 123 A N 3.804 126.555 122.820 -0.115 0.000 2.348 123 A HA 0.083 4.403 4.320 -0.000 0.000 0.224 123 A C 1.844 179.336 177.584 -0.153 0.000 1.227 123 A CA 0.243 52.183 52.037 -0.162 0.000 0.885 123 A CB -0.123 18.662 19.000 -0.359 0.000 0.933 123 A HN 0.562 nan 8.150 nan 0.000 0.506 124 T N 1.796 116.261 114.554 -0.148 0.000 2.665 124 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 124 T C -0.251 174.376 174.700 -0.123 0.000 1.035 124 T CA 2.102 64.104 62.100 -0.164 0.000 1.151 124 T CB -1.145 67.629 68.868 -0.156 0.000 0.862 124 T HN 0.361 nan 8.240 nan 0.000 0.438 125 P HA -0.063 nan 4.420 nan 0.000 0.215 125 P C 1.653 178.932 177.300 -0.034 0.000 1.157 125 P CA 0.685 63.764 63.100 -0.035 0.000 0.874 125 P CB -0.147 31.557 31.700 0.007 0.000 0.790 126 L N -0.853 120.364 121.223 -0.010 0.000 2.072 126 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 126 L C 2.175 178.992 176.870 -0.088 0.000 1.079 126 L CA 1.672 56.511 54.840 -0.002 0.000 0.752 126 L CB -1.121 40.984 42.059 0.077 0.000 0.906 126 L HN -0.210 nan 8.230 nan 0.000 0.436 127 V N -0.581 119.233 119.914 -0.166 0.000 2.332 127 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 127 V C 2.469 178.433 176.094 -0.217 0.000 1.055 127 V CA 2.269 64.409 62.300 -0.266 0.000 1.038 127 V CB -1.121 30.409 31.823 -0.488 0.000 0.651 127 V HN 0.538 nan 8.190 nan 0.000 0.450 128 T N -0.244 114.190 114.554 -0.200 0.000 2.708 128 T HA -0.240 4.110 4.350 -0.000 0.000 0.266 128 T C 2.061 176.651 174.700 -0.182 0.000 1.037 128 T CA 1.859 63.836 62.100 -0.205 0.000 1.146 128 T CB -0.285 68.472 68.868 -0.185 0.000 0.865 128 T HN 0.349 nan 8.240 nan 0.000 0.435 129 R N 1.188 121.613 120.500 -0.125 0.000 2.083 129 R HA -0.012 4.328 4.340 -0.000 0.000 0.237 129 R C 2.203 178.416 176.300 -0.146 0.000 1.137 129 R CA 1.531 57.579 56.100 -0.088 0.000 0.951 129 R CB -0.963 29.328 30.300 -0.014 0.000 0.851 129 R HN 0.398 nan 8.270 nan 0.000 0.434 130 L N -0.209 120.881 121.223 -0.221 0.000 2.027 130 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 130 L C 2.439 179.252 176.870 -0.095 0.000 1.074 130 L CA 1.242 55.940 54.840 -0.238 0.000 0.745 130 L CB -0.467 41.366 42.059 -0.378 0.000 0.898 130 L HN 0.212 nan 8.230 nan 0.000 0.433 131 L N -0.397 120.703 121.223 -0.206 0.000 2.093 131 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 131 L C 2.547 179.062 176.870 -0.590 0.000 1.085 131 L CA 1.241 55.862 54.840 -0.366 0.000 0.755 131 L CB -0.409 41.366 42.059 -0.474 0.000 0.904 131 L HN 0.212 nan 8.230 nan 0.000 0.435 132 K N -0.366 119.760 120.400 -0.457 0.000 2.209 132 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 132 K C 2.094 178.630 176.600 -0.107 0.000 1.048 132 K CA 1.751 57.876 56.287 -0.271 0.000 0.940 132 K CB -0.226 32.202 32.500 -0.120 0.000 0.729 132 K HN 0.483 nan 8.250 nan 0.000 0.451 133 T N -2.410 112.088 114.554 -0.094 0.000 2.867 133 T HA -0.056 4.293 4.350 -0.000 0.000 0.268 133 T C 1.663 176.325 174.700 -0.062 0.000 1.057 133 T CA 1.075 63.139 62.100 -0.059 0.000 1.136 133 T CB -0.465 68.354 68.868 -0.081 0.000 0.874 133 T HN 0.350 nan 8.240 nan 0.000 0.466 134 G N 1.626 110.393 108.800 -0.054 0.000 2.168 134 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 134 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 134 G C 0.949 175.808 174.900 -0.067 0.000 0.997 134 G CA 0.552 45.642 45.100 -0.016 0.000 0.708 134 G HN 0.612 nan 8.290 nan 0.000 0.520 135 R N -1.368 119.010 120.500 -0.202 0.000 2.290 135 R HA 0.301 4.641 4.340 -0.000 0.000 0.197 135 R C 0.241 176.289 176.300 -0.420 0.000 0.913 135 R CA 0.058 55.948 56.100 -0.349 0.000 1.040 135 R CB 0.243 30.243 30.300 -0.500 0.000 0.992 135 R HN 0.366 nan 8.270 nan 0.000 0.500 136 F N -0.407 119.532 119.950 -0.019 0.000 2.399 136 F HA 0.308 4.835 4.527 -0.000 0.000 0.334 136 F C 1.294 177.097 175.800 0.005 0.000 1.097 136 F CA -0.720 57.277 58.000 -0.006 0.000 1.076 136 F CB 1.175 40.145 39.000 -0.050 0.000 1.162 136 F HN -0.124 nan 8.300 nan 0.000 0.495 137 A N 2.649 125.596 122.820 0.211 0.000 2.021 137 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 137 A C 0.851 178.498 177.584 0.106 0.000 1.163 137 A CA 0.723 52.836 52.037 0.127 0.000 0.676 137 A CB -0.049 19.012 19.000 0.103 0.000 0.818 137 A HN 0.711 nan 8.150 nan 0.000 0.453 138 R N -1.493 119.079 120.500 0.119 0.000 2.604 138 R HA 0.546 4.886 4.340 -0.000 0.000 0.261 138 R C -2.457 173.815 176.300 -0.048 0.000 1.080 138 R CA -0.606 55.516 56.100 0.037 0.000 0.917 138 R CB 0.878 31.189 30.300 0.019 0.000 1.252 138 R HN 0.136 nan 8.270 nan 0.000 0.456 139 L N 3.328 124.480 121.223 -0.118 0.000 2.410 139 L HA 0.578 4.918 4.340 -0.000 0.000 0.270 139 L C -0.967 175.719 176.870 -0.308 0.000 0.983 139 L CA -0.789 53.847 54.840 -0.339 0.000 0.822 139 L CB 2.246 44.105 42.059 -0.333 0.000 1.285 139 L HN 0.269 nan 8.230 nan 0.000 0.409 140 V N 3.303 122.941 119.914 -0.460 0.000 2.444 140 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 140 V C -0.885 174.917 176.094 -0.486 0.000 1.022 140 V CA -0.408 61.715 62.300 -0.295 0.000 0.850 140 V CB 1.488 33.220 31.823 -0.152 0.000 0.992 140 V HN 0.409 nan 8.190 nan 0.000 0.426 141 F N 5.027 124.904 119.950 -0.122 0.000 2.467 141 F HA 0.592 5.119 4.527 -0.000 0.000 0.336 141 F C -0.249 175.476 175.800 -0.124 0.000 1.123 141 F CA -0.741 57.178 58.000 -0.135 0.000 0.964 141 F CB 1.874 40.779 39.000 -0.159 0.000 1.136 141 F HN 0.297 nan 8.300 nan 0.000 0.447 142 L N 6.587 127.845 121.223 0.058 0.000 2.264 142 L HA 0.735 5.075 4.340 -0.000 0.000 0.287 142 L C -0.630 176.236 176.870 -0.007 0.000 1.039 142 L CA -0.572 54.282 54.840 0.024 0.000 0.829 142 L CB 0.409 42.502 42.059 0.057 0.000 1.211 142 L HN 0.408 nan 8.230 nan 0.000 0.427 143 V N 1.629 121.520 119.914 -0.040 0.000 3.141 143 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 143 V C -0.110 175.929 176.094 -0.093 0.000 1.157 143 V CA -1.151 61.086 62.300 -0.106 0.000 1.041 143 V CB 1.428 33.169 31.823 -0.137 0.000 1.071 143 V HN 0.695 nan 8.190 nan 0.000 0.441 144 Q N 0.629 120.364 119.800 -0.109 0.000 2.386 144 Q HA 0.078 4.418 4.340 -0.000 0.000 0.282 144 Q C 1.037 177.031 176.000 -0.009 0.000 1.050 144 Q CA 0.418 56.195 55.803 -0.044 0.000 0.918 144 Q CB 0.815 29.550 28.738 -0.005 0.000 1.266 144 Q HN 0.808 nan 8.270 nan 0.000 0.423 145 K N 2.320 122.750 120.400 0.050 0.000 2.074 145 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 145 K C 1.226 177.835 176.600 0.016 0.000 1.048 145 K CA 1.801 58.120 56.287 0.053 0.000 0.926 145 K CB 0.166 32.724 32.500 0.098 0.000 0.713 145 K HN 0.572 nan 8.250 nan 0.000 0.444 146 E N -0.104 120.116 120.200 0.033 0.000 2.150 146 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 146 E C 1.935 178.508 176.600 -0.044 0.000 0.985 146 E CA 1.126 57.543 56.400 0.028 0.000 0.814 146 E CB 0.154 29.927 29.700 0.121 0.000 0.752 146 E HN 0.142 nan 8.360 nan 0.000 0.466 147 V N 1.263 121.124 119.914 -0.088 0.000 2.358 147 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 147 V C 2.337 178.343 176.094 -0.147 0.000 1.047 147 V CA 1.750 63.947 62.300 -0.172 0.000 1.035 147 V CB -0.620 31.071 31.823 -0.221 0.000 0.658 147 V HN 0.290 nan 8.190 nan 0.000 0.452 148 A N -0.258 122.500 122.820 -0.103 0.000 1.933 148 A HA -0.251 4.068 4.320 -0.000 0.000 0.218 148 A C 2.155 179.701 177.584 -0.063 0.000 1.175 148 A CA 1.906 53.892 52.037 -0.085 0.000 0.628 148 A CB -0.469 18.497 19.000 -0.055 0.000 0.814 148 A HN 0.626 nan 8.150 nan 0.000 0.444 149 E N -0.074 120.099 120.200 -0.046 0.000 2.085 149 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 149 E C 1.075 177.657 176.600 -0.031 0.000 0.994 149 E CA 0.559 56.944 56.400 -0.026 0.000 0.801 149 E CB -0.104 29.589 29.700 -0.012 0.000 0.743 149 E HN 0.534 nan 8.360 nan 0.000 0.453 153 A N 2.033 124.898 122.820 0.074 0.000 2.425 153 A HA 0.733 5.053 4.320 -0.000 0.000 0.242 153 A C 0.403 178.099 177.584 0.186 0.000 1.077 153 A CA -0.368 51.752 52.037 0.137 0.000 0.781 153 A CB 0.406 19.524 19.000 0.198 0.000 1.020 153 A HN 0.374 nan 8.150 nan 0.000 0.494 154 R N 0.755 121.303 120.500 0.080 0.000 2.536 154 R HA 0.466 4.806 4.340 -0.000 0.000 0.279 154 R C -2.744 173.343 176.300 -0.355 0.000 1.001 154 R CA -2.529 53.539 56.100 -0.054 0.000 1.027 154 R CB -0.324 29.940 30.300 -0.060 0.000 1.096 154 R HN 0.417 nan 8.270 nan 0.000 0.502 155 P HA -0.006 nan 4.420 nan 0.000 0.267 155 P C -0.471 176.555 177.300 -0.457 0.000 1.201 155 P CA 0.358 62.764 63.100 -1.155 0.000 0.775 155 P CB 0.341 31.657 31.700 -0.639 0.000 0.854 156 K N -2.240 117.995 120.400 -0.274 0.000 3.230 156 K HA -0.125 4.195 4.320 -0.000 0.000 0.285 156 K C -0.029 176.557 176.600 -0.024 0.000 1.196 156 K CA 1.100 57.342 56.287 -0.075 0.000 0.838 156 K CB -2.389 30.063 32.500 -0.080 0.000 1.262 156 K HN 0.759 nan 8.250 nan 0.000 0.492 157 T N -4.231 110.331 114.554 0.014 0.000 2.916 157 T HA 0.491 4.840 4.350 -0.000 0.000 0.292 157 T C -2.138 172.626 174.700 0.105 0.000 1.055 157 T CA -2.018 60.111 62.100 0.047 0.000 1.009 157 T CB 2.226 71.112 68.868 0.030 0.000 1.118 157 T HN -0.344 nan 8.240 nan 0.000 0.497 158 P HA -0.056 nan 4.420 nan 0.000 0.216 158 P C 1.534 178.888 177.300 0.090 0.000 1.154 158 P CA 1.515 64.663 63.100 0.080 0.000 0.865 158 P CB -0.239 31.493 31.700 0.052 0.000 0.789 159 A N -2.571 120.299 122.820 0.083 0.000 2.168 159 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 159 A C 0.808 178.435 177.584 0.072 0.000 1.152 159 A CA 0.139 52.211 52.037 0.057 0.000 0.716 159 A CB -1.361 17.662 19.000 0.038 0.000 0.794 159 A HN 0.153 nan 8.150 nan 0.000 0.465 160 Y N 0.617 120.913 120.300 -0.007 0.000 2.496 160 Y HA 0.425 4.975 4.550 -0.000 0.000 0.334 160 Y C 0.792 176.625 175.900 -0.111 0.000 1.080 160 Y CA 0.524 58.614 58.100 -0.018 0.000 1.355 160 Y CB 0.157 38.660 38.460 0.072 0.000 1.193 160 Y HN 0.251 nan 8.280 nan 0.000 0.523 161 G N 2.808 111.141 108.800 -0.778 0.000 2.578 161 G HA2 0.204 4.164 3.960 -0.000 0.000 0.302 161 G HA3 0.204 4.164 3.960 -0.000 0.000 0.302 161 G C -0.149 174.008 174.900 -1.239 0.000 1.243 161 G CA -0.177 44.199 45.100 -1.206 0.000 0.843 161 G HN 0.440 nan 8.290 nan 0.000 0.486 162 V N 0.418 119.703 119.914 -1.049 0.000 2.287 162 V HA -0.147 3.972 4.120 -0.000 0.000 0.248 162 V C 2.863 178.740 176.094 -0.361 0.000 1.053 162 V CA 2.376 64.321 62.300 -0.593 0.000 1.027 162 V CB -0.709 30.924 31.823 -0.316 0.000 0.646 162 V HN 0.521 nan 8.190 nan 0.000 0.447 163 L N 0.273 121.294 121.223 -0.337 0.000 2.079 163 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 163 L C 2.433 179.165 176.870 -0.230 0.000 1.081 163 L CA 2.587 57.272 54.840 -0.259 0.000 0.752 163 L CB -1.066 40.839 42.059 -0.258 0.000 0.896 163 L HN 0.416 nan 8.230 nan 0.000 0.433 164 T N -0.244 114.136 114.554 -0.291 0.000 2.720 164 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 164 T C 1.939 176.568 174.700 -0.119 0.000 1.037 164 T CA 2.014 63.992 62.100 -0.203 0.000 1.144 164 T CB -0.403 68.297 68.868 -0.280 0.000 0.864 164 T HN 0.337 nan 8.240 nan 0.000 0.444 165 L N 0.290 121.409 121.223 -0.173 0.000 2.109 165 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 165 L C 2.807 179.812 176.870 0.225 0.000 1.086 165 L CA 0.768 55.611 54.840 0.005 0.000 0.760 165 L CB -0.370 41.617 42.059 -0.120 0.000 0.910 165 L HN 0.085 nan 8.230 nan 0.000 0.437 166 R N 0.390 120.975 120.500 0.142 0.000 2.083 166 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 166 R C 2.039 178.397 176.300 0.096 0.000 1.137 166 R CA 1.853 57.933 56.100 -0.033 0.000 0.951 166 R CB -0.935 29.209 30.300 -0.261 0.000 0.851 166 R HN 0.095 nan 8.270 nan 0.000 0.434 167 V N 0.868 120.796 119.914 0.023 0.000 2.295 167 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 167 V C 2.389 178.540 176.094 0.094 0.000 1.049 167 V CA 2.048 64.370 62.300 0.036 0.000 1.024 167 V CB -1.044 30.755 31.823 -0.040 0.000 0.648 167 V HN 0.571 nan 8.190 nan 0.000 0.447 168 A N -0.609 122.269 122.820 0.097 0.000 1.972 168 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 168 A C 2.087 179.740 177.584 0.116 0.000 1.169 168 A CA 2.232 54.331 52.037 0.103 0.000 0.635 168 A CB -0.831 18.237 19.000 0.114 0.000 0.810 168 A HN 0.786 nan 8.150 nan 0.000 0.446 169 H N -1.205 117.903 119.070 0.064 0.000 2.357 169 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 169 H C 1.838 177.104 175.328 -0.104 0.000 1.082 169 H CA 2.145 58.186 56.048 -0.012 0.000 1.342 169 H CB -0.120 29.669 29.762 0.045 0.000 1.389 169 H HN 0.597 nan 8.280 nan 0.000 0.511 170 H N -1.073 118.005 119.070 0.015 0.000 2.595 170 H HA 0.514 5.070 4.556 -0.000 0.000 0.265 170 H C 0.194 175.502 175.328 -0.034 0.000 0.953 170 H CA 0.702 56.718 56.048 -0.053 0.000 1.197 170 H CB 0.594 30.366 29.762 0.016 0.000 1.438 170 H HN 0.408 nan 8.280 nan 0.000 0.531 171 A N 0.444 123.323 122.820 0.099 0.000 2.612 171 A HA 0.462 4.782 4.320 -0.000 0.000 0.293 171 A C -1.150 176.463 177.584 0.049 0.000 1.075 171 A CA -0.567 51.512 52.037 0.071 0.000 0.680 171 A CB 1.190 20.241 19.000 0.084 0.000 1.279 171 A HN -0.048 nan 8.150 nan 0.000 0.411 172 V N 1.198 121.136 119.914 0.040 0.000 2.432 172 V HA 0.599 4.718 4.120 -0.000 0.000 0.275 172 V C 0.718 176.832 176.094 0.034 0.000 1.043 172 V CA 0.301 62.621 62.300 0.034 0.000 0.925 172 V CB 1.015 32.854 31.823 0.027 0.000 0.985 172 V HN 1.366 nan 8.190 nan 0.000 0.466 173 A N 4.855 127.694 122.820 0.030 0.000 2.325 173 A HA 0.837 5.157 4.320 -0.000 0.000 0.333 173 A C -0.350 177.247 177.584 0.021 0.000 1.155 173 A CA -0.641 51.411 52.037 0.025 0.000 0.814 173 A CB 0.865 19.874 19.000 0.015 0.000 1.206 173 A HN 0.851 nan 8.150 nan 0.000 0.482 174 E N 0.681 120.892 120.200 0.019 0.000 2.241 174 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 174 E C -0.856 175.747 176.600 0.004 0.000 0.882 174 E CA -0.568 55.842 56.400 0.017 0.000 0.769 174 E CB 2.276 31.989 29.700 0.023 0.000 1.185 174 E HN 0.607 nan 8.360 nan 0.000 0.415 175 R N 4.115 124.617 120.500 0.003 0.000 2.210 175 R HA 0.210 4.550 4.340 -0.000 0.000 0.338 175 R C 0.386 176.688 176.300 0.004 0.000 1.062 175 R CA 0.057 56.148 56.100 -0.015 0.000 0.902 175 R CB 0.281 30.577 30.300 -0.007 0.000 1.050 175 R HN 0.655 nan 8.270 nan 0.000 0.461 176 L N 5.040 126.241 121.223 -0.037 0.000 2.168 176 L HA 0.231 4.571 4.340 -0.000 0.000 0.203 176 L C 0.096 177.107 176.870 0.235 0.000 1.078 176 L CA 0.543 55.428 54.840 0.075 0.000 0.780 176 L CB -0.026 42.085 42.059 0.086 0.000 0.939 176 L HN 0.567 nan 8.230 nan 0.000 0.451 177 F N -3.865 116.141 119.950 0.092 0.000 2.770 177 F HA 0.528 5.055 4.527 -0.000 0.000 0.313 177 F C -1.613 174.282 175.800 0.159 0.000 1.154 177 F CA -1.580 56.494 58.000 0.123 0.000 0.923 177 F CB 0.591 39.674 39.000 0.139 0.000 1.301 177 F HN -0.332 nan 8.300 nan 0.000 0.449 178 D N 1.196 121.846 120.400 0.417 0.000 2.326 178 D HA 0.720 5.360 4.640 -0.000 0.000 0.251 178 D C -1.094 175.528 176.300 0.537 0.000 1.023 178 D CA -0.138 54.110 54.000 0.413 0.000 0.966 178 D CB 2.066 43.146 40.800 0.466 0.000 1.156 178 D HN 0.519 nan 8.370 nan 0.000 0.494 179 L N 1.780 123.230 121.223 0.377 0.000 2.409 179 L HA 0.380 4.720 4.340 -0.000 0.000 0.272 179 L C -2.392 174.325 176.870 -0.255 0.000 0.980 179 L CA -1.571 53.278 54.840 0.014 0.000 0.826 179 L CB 2.165 44.230 42.059 0.011 0.000 1.268 179 L HN 0.114 nan 8.230 nan 0.000 0.407 180 P HA 0.262 nan 4.420 nan 0.000 0.276 180 P C -2.346 174.589 177.300 -0.609 0.000 1.244 180 P CA -1.654 60.584 63.100 -1.437 0.000 0.801 180 P CB 0.603 31.610 31.700 -1.155 0.000 1.006 181 P HA -0.176 nan 4.420 nan 0.000 0.217 181 P C 1.604 178.904 177.300 0.000 0.000 1.151 181 P CA 2.168 65.195 63.100 -0.122 0.000 0.849 181 P CB -0.621 30.993 31.700 -0.143 0.000 0.787 182 G N -0.492 108.230 108.800 -0.130 0.000 2.625 182 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.214 182 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.214 182 G C 1.427 176.259 174.900 -0.114 0.000 1.132 182 G CA 0.597 45.653 45.100 -0.074 0.000 0.782 182 G HN 0.360 nan 8.290 nan 0.000 0.538 183 A N -0.509 122.146 122.820 -0.275 0.000 2.206 183 A HA 0.532 4.852 4.320 -0.000 0.000 0.211 183 A C 0.184 177.371 177.584 -0.662 0.000 1.158 183 A CA 0.117 51.833 52.037 -0.534 0.000 0.761 183 A CB -0.123 18.311 19.000 -0.942 0.000 0.801 183 A HN 0.208 nan 8.150 nan 0.000 0.473 184 F N -2.572 117.359 119.950 -0.032 0.000 2.593 184 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 184 F C -0.615 175.253 175.800 0.113 0.000 1.060 184 F CA -1.389 56.627 58.000 0.027 0.000 0.940 184 F CB 1.598 40.568 39.000 -0.050 0.000 1.268 184 F HN 0.028 nan 8.300 nan 0.000 0.475 185 F N 3.503 123.581 119.950 0.214 0.000 2.539 185 F HA 0.650 5.177 4.527 -0.000 0.000 0.318 185 F C -2.902 172.981 175.800 0.139 0.000 1.135 185 F CA -2.847 55.232 58.000 0.132 0.000 0.915 185 F CB 1.879 40.935 39.000 0.092 0.000 1.176 185 F HN 0.137 nan 8.300 nan 0.000 0.440 186 P HA 0.154 nan 4.420 nan 0.000 0.269 186 P C -2.662 174.491 177.300 -0.244 0.000 1.209 186 P CA -0.916 61.703 63.100 -0.802 0.000 0.776 186 P CB 0.031 31.336 31.700 -0.659 0.000 0.876 187 P HA 0.133 nan 4.420 nan 0.000 0.271 187 P C -2.375 174.872 177.300 -0.088 0.000 1.220 187 P CA -1.321 61.772 63.100 -0.013 0.000 0.768 187 P CB -0.495 31.215 31.700 0.016 0.000 0.848 188 P HA 0.116 nan 4.420 nan 0.000 0.274 188 P C 0.740 177.993 177.300 -0.080 0.000 1.256 188 P CA -0.363 62.646 63.100 -0.152 0.000 0.795 188 P CB 1.018 32.562 31.700 -0.261 0.000 1.038 189 K N -0.374 119.993 120.400 -0.056 0.000 2.366 189 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 189 K C 0.718 177.339 176.600 0.035 0.000 1.044 189 K CA 0.523 56.804 56.287 -0.010 0.000 0.973 189 K CB -0.422 32.071 32.500 -0.012 0.000 0.767 189 K HN 0.333 nan 8.250 nan 0.000 0.475 190 V N -2.513 117.418 119.914 0.028 0.000 2.960 190 V HA 0.482 4.602 4.120 -0.000 0.000 0.315 190 V C -0.806 175.382 176.094 0.156 0.000 1.087 190 V CA -1.589 60.783 62.300 0.120 0.000 0.982 190 V CB 0.758 32.631 31.823 0.083 0.000 1.039 190 V HN 0.130 nan 8.190 nan 0.000 0.437 191 W N 1.250 122.550 121.300 0.001 0.000 2.137 191 W HA 0.576 5.236 4.660 -0.000 0.000 0.344 191 W C 0.811 177.328 176.519 -0.003 0.000 1.286 191 W CA 0.495 57.856 57.345 0.028 0.000 1.240 191 W CB 0.466 29.951 29.460 0.042 0.000 1.141 191 W HN 0.750 nan 8.180 nan 0.000 0.579 192 S N 0.770 116.601 115.700 0.219 0.000 2.718 192 S HA 0.695 5.165 4.470 -0.000 0.000 0.300 192 S C -0.717 173.983 174.600 0.165 0.000 1.117 192 S CA -0.765 57.505 58.200 0.117 0.000 1.002 192 S CB 1.826 65.067 63.200 0.067 0.000 1.092 192 S HN 0.338 nan 8.310 nan 0.000 0.542 193 S N 0.294 116.029 115.700 0.058 0.000 2.541 193 S HA 0.599 5.069 4.470 -0.000 0.000 0.271 193 S C -1.887 172.634 174.600 -0.131 0.000 1.133 193 S CA -0.614 57.575 58.200 -0.017 0.000 0.876 193 S CB 0.962 64.162 63.200 -0.001 0.000 1.105 193 S HN 0.494 nan 8.310 nan 0.000 0.470 194 L N 4.812 125.824 121.223 -0.352 0.000 2.264 194 L HA 0.701 5.041 4.340 -0.000 0.000 0.289 194 L C -1.121 175.601 176.870 -0.246 0.000 1.044 194 L CA -0.137 54.471 54.840 -0.386 0.000 0.807 194 L CB 1.215 42.775 42.059 -0.832 0.000 1.192 194 L HN 0.493 nan 8.230 nan 0.000 0.425 195 V N 5.657 125.518 119.914 -0.088 0.000 2.448 195 V HA 0.543 4.663 4.120 -0.000 0.000 0.295 195 V C -0.107 176.006 176.094 0.030 0.000 1.025 195 V CA -0.765 61.523 62.300 -0.021 0.000 0.859 195 V CB 1.682 33.510 31.823 0.008 0.000 0.988 195 V HN 0.726 nan 8.190 nan 0.000 0.431 196 R N 4.695 125.203 120.500 0.014 0.000 2.393 196 R HA 0.731 5.071 4.340 -0.000 0.000 0.310 196 R C -1.502 174.823 176.300 0.041 0.000 0.968 196 R CA -0.556 55.556 56.100 0.020 0.000 0.867 196 R CB 1.051 31.354 30.300 0.006 0.000 1.124 196 R HN 0.718 nan 8.270 nan 0.000 0.450 197 L N 3.550 124.805 121.223 0.055 0.000 2.341 197 L HA 0.455 4.795 4.340 -0.000 0.000 0.278 197 L C -0.505 176.389 176.870 0.041 0.000 1.005 197 L CA -0.852 54.025 54.840 0.061 0.000 0.818 197 L CB 2.341 44.464 42.059 0.106 0.000 1.259 197 L HN 0.686 nan 8.230 nan 0.000 0.418 198 T N 2.930 117.508 114.554 0.041 0.000 2.893 198 T HA 0.328 4.678 4.350 -0.000 0.000 0.324 198 T C -2.486 172.243 174.700 0.048 0.000 1.082 198 T CA -1.368 60.755 62.100 0.039 0.000 0.983 198 T CB 1.212 70.096 68.868 0.027 0.000 1.005 198 T HN 0.239 nan 8.240 nan 0.000 0.475 199 P HA 0.074 nan 4.420 nan 0.000 0.266 199 P C 1.180 178.509 177.300 0.049 0.000 1.195 199 P CA -0.075 63.067 63.100 0.070 0.000 0.768 199 P CB 0.514 32.266 31.700 0.088 0.000 0.838 200 T N -0.959 113.617 114.554 0.037 0.000 3.081 200 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 200 T C 1.383 176.091 174.700 0.014 0.000 1.113 200 T CA 0.606 62.715 62.100 0.014 0.000 1.082 200 T CB -0.647 68.212 68.868 -0.015 0.000 0.939 200 T HN 0.618 nan 8.240 nan 0.000 0.506 201 G N 1.296 110.114 108.800 0.031 0.000 2.195 201 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.246 201 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.246 201 G C 0.357 175.277 174.900 0.034 0.000 0.984 201 G CA -0.146 44.973 45.100 0.032 0.000 0.633 201 G HN 1.208 nan 8.290 nan 0.000 0.525 202 A N 0.548 123.370 122.820 0.003 0.000 2.520 202 A HA 0.638 4.957 4.320 -0.000 0.000 0.245 202 A C 0.833 178.492 177.584 0.124 0.000 1.072 202 A CA 0.459 52.471 52.037 -0.042 0.000 0.761 202 A CB 0.190 18.997 19.000 -0.321 0.000 1.004 202 A HN 0.828 nan 8.150 nan 0.000 0.499 203 L N 1.032 122.348 121.223 0.155 0.000 2.569 203 L HA 0.321 4.661 4.340 -0.000 0.000 0.247 203 L C 0.690 177.791 176.870 0.384 0.000 1.135 203 L CA -0.997 53.992 54.840 0.250 0.000 0.812 203 L CB 0.285 42.431 42.059 0.145 0.000 1.431 203 L HN 0.723 nan 8.230 nan 0.000 0.499 204 D N 0.111 120.723 120.400 0.354 0.000 2.419 204 D HA -0.050 4.590 4.640 -0.000 0.000 0.236 204 D C -0.763 175.669 176.300 0.219 0.000 1.165 204 D CA 0.300 54.477 54.000 0.296 0.000 0.882 204 D CB 0.567 41.468 40.800 0.168 0.000 1.201 204 D HN 0.361 nan 8.370 nan 0.000 0.443 205 D N 2.818 123.298 120.400 0.132 0.000 2.432 205 D HA 0.226 4.866 4.640 -0.000 0.000 0.265 205 D C -1.931 174.447 176.300 0.131 0.000 1.160 205 D CA -1.875 52.180 54.000 0.092 0.000 0.911 205 D CB 1.393 42.182 40.800 -0.019 0.000 1.052 205 D HN 0.119 nan 8.370 nan 0.000 0.508 206 P HA -0.036 nan 4.420 nan 0.000 0.217 206 P C 1.433 178.795 177.300 0.105 0.000 1.150 206 P CA 0.744 63.919 63.100 0.124 0.000 0.832 206 P CB 0.303 32.054 31.700 0.085 0.000 0.787 207 G N 0.523 109.363 108.800 0.067 0.000 2.422 207 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 207 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 207 G C 1.516 176.423 174.900 0.012 0.000 1.146 207 G CA 0.568 45.702 45.100 0.057 0.000 0.769 207 G HN 0.232 nan 8.290 nan 0.000 0.547 208 L N -0.350 120.832 121.223 -0.068 0.000 2.042 208 L HA 0.111 4.451 4.340 -0.000 0.000 0.210 208 L C 2.411 179.019 176.870 -0.437 0.000 1.076 208 L CA 1.649 56.331 54.840 -0.265 0.000 0.749 208 L CB -0.586 41.231 42.059 -0.402 0.000 0.893 208 L HN 0.210 nan 8.230 nan 0.000 0.432 209 F N -0.621 119.259 119.950 -0.116 0.000 2.456 209 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 209 F C 2.470 178.238 175.800 -0.053 0.000 1.104 209 F CA 0.628 58.556 58.000 -0.119 0.000 1.435 209 F CB -0.278 38.644 39.000 -0.130 0.000 1.078 209 F HN -0.012 nan 8.300 nan 0.000 0.546 210 R N -0.203 120.362 120.500 0.107 0.000 2.081 210 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 210 R C 2.122 178.496 176.300 0.123 0.000 1.131 210 R CA 1.308 57.486 56.100 0.129 0.000 0.960 210 R CB -0.724 29.666 30.300 0.150 0.000 0.856 210 R HN 0.266 nan 8.270 nan 0.000 0.436 211 L N 0.608 121.853 121.223 0.038 0.000 2.027 211 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 211 L C 2.111 178.881 176.870 -0.166 0.000 1.074 211 L CA 1.508 56.277 54.840 -0.119 0.000 0.745 211 L CB -0.287 41.677 42.059 -0.158 0.000 0.898 211 L HN -0.112 nan 8.230 nan 0.000 0.433 212 V N -0.061 119.685 119.914 -0.281 0.000 2.343 212 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 212 V C 2.650 178.715 176.094 -0.048 0.000 1.051 212 V CA 1.848 63.913 62.300 -0.392 0.000 1.036 212 V CB -0.703 30.731 31.823 -0.648 0.000 0.654 212 V HN 0.476 nan 8.190 nan 0.000 0.451 213 E N 0.347 120.559 120.200 0.020 0.000 2.058 213 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 213 E C 2.382 179.039 176.600 0.096 0.000 0.997 213 E CA 1.589 58.039 56.400 0.083 0.000 0.801 213 E CB -0.469 29.282 29.700 0.086 0.000 0.746 213 E HN 0.583 nan 8.360 nan 0.000 0.450 214 A N 1.567 124.433 122.820 0.076 0.000 1.902 214 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 214 A C 2.446 180.045 177.584 0.026 0.000 1.181 214 A CA 2.041 54.126 52.037 0.079 0.000 0.623 214 A CB -0.582 18.499 19.000 0.135 0.000 0.818 214 A HN 0.274 nan 8.150 nan 0.000 0.443 215 A N -1.486 121.320 122.820 -0.023 0.000 1.940 215 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 215 A C 1.637 179.093 177.584 -0.214 0.000 1.176 215 A CA 1.417 53.392 52.037 -0.103 0.000 0.631 215 A CB -0.608 18.367 19.000 -0.042 0.000 0.814 215 A HN 0.497 nan 8.150 nan 0.000 0.446 216 F N -0.349 119.591 119.950 -0.016 0.000 2.693 216 F HA 0.250 4.777 4.527 -0.000 0.000 0.303 216 F C 2.179 177.978 175.800 -0.002 0.000 1.097 216 F CA 0.015 58.010 58.000 -0.009 0.000 1.330 216 F CB -0.137 38.829 39.000 -0.056 0.000 1.067 216 F HN 0.245 nan 8.300 nan 0.000 0.565 217 G N 0.280 109.156 108.800 0.127 0.000 2.476 217 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 217 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 217 G C 0.705 175.649 174.900 0.073 0.000 1.164 217 G CA 0.521 45.675 45.100 0.090 0.000 0.768 217 G HN 0.260 nan 8.290 nan 0.000 0.560 218 K N -0.301 120.132 120.400 0.056 0.000 2.426 218 K HA 0.385 4.705 4.320 -0.000 0.000 0.254 218 K C 1.143 177.769 176.600 0.044 0.000 0.936 218 K CA -0.904 55.411 56.287 0.047 0.000 0.801 218 K CB 1.692 34.211 32.500 0.031 0.000 1.139 218 K HN 0.006 nan 8.250 nan 0.000 0.424 219 R N 2.183 122.719 120.500 0.061 0.000 2.083 219 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 219 R C 0.752 177.075 176.300 0.039 0.000 1.137 219 R CA 1.403 57.545 56.100 0.069 0.000 0.951 219 R CB 0.229 30.575 30.300 0.076 0.000 0.851 219 R HN 0.431 nan 8.270 nan 0.000 0.434 220 R N 1.215 121.732 120.500 0.028 0.000 2.893 220 R HA 0.201 4.541 4.340 -0.000 0.000 0.317 220 R C -0.701 175.602 176.300 0.005 0.000 1.239 220 R CA 0.007 56.117 56.100 0.016 0.000 1.128 220 R CB 0.174 30.484 30.300 0.018 0.000 1.377 220 R HN 0.107 nan 8.270 nan 0.000 0.583 221 K N 0.345 120.743 120.400 -0.003 0.000 2.203 221 K HA 0.222 4.542 4.320 -0.000 0.000 0.251 221 K C -0.076 176.505 176.600 -0.031 0.000 0.944 221 K CA -0.453 55.827 56.287 -0.012 0.000 0.829 221 K CB 1.789 34.284 32.500 -0.008 0.000 1.125 221 K HN 0.052 nan 8.250 nan 0.000 0.430 222 T N -0.070 114.464 114.554 -0.032 0.000 2.802 222 T HA -0.007 4.343 4.350 -0.000 0.000 0.305 222 T C 1.305 175.967 174.700 -0.064 0.000 1.053 222 T CA -0.558 61.513 62.100 -0.048 0.000 1.058 222 T CB 0.524 69.368 68.868 -0.040 0.000 0.988 222 T HN 0.493 nan 8.240 nan 0.000 0.539 223 L N 1.467 122.637 121.223 -0.089 0.000 2.042 223 L HA 0.031 4.370 4.340 -0.000 0.000 0.210 223 L C 2.254 179.077 176.870 -0.077 0.000 1.076 223 L CA 1.566 56.344 54.840 -0.105 0.000 0.749 223 L CB -1.386 40.591 42.059 -0.137 0.000 0.893 223 L HN 0.803 nan 8.230 nan 0.000 0.432 224 L N 0.063 121.248 121.223 -0.062 0.000 1.990 224 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 224 L C 2.245 179.105 176.870 -0.017 0.000 1.072 224 L CA 1.999 56.816 54.840 -0.039 0.000 0.755 224 L CB -0.995 41.045 42.059 -0.032 0.000 0.889 224 L HN 0.390 nan 8.230 nan 0.000 0.432 225 N N -0.127 118.563 118.700 -0.017 0.000 2.188 225 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 225 N C 1.795 177.308 175.510 0.005 0.000 1.018 225 N CA 1.405 54.454 53.050 -0.002 0.000 0.858 225 N CB -0.470 38.015 38.487 -0.005 0.000 0.989 225 N HN 0.541 nan 8.380 nan 0.000 0.426 226 A N 1.330 124.144 122.820 -0.011 0.000 1.898 226 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 226 A C 2.350 179.948 177.584 0.023 0.000 1.181 226 A CA 0.857 52.892 52.037 -0.003 0.000 0.620 226 A CB -0.671 18.307 19.000 -0.036 0.000 0.819 226 A HN 0.186 nan 8.150 nan 0.000 0.442 227 L N -0.817 120.406 121.223 0.001 0.000 2.056 227 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 227 L C 3.100 180.079 176.870 0.182 0.000 1.078 227 L CA 0.940 55.807 54.840 0.045 0.000 0.749 227 L CB -0.685 41.296 42.059 -0.129 0.000 0.901 227 L HN 0.433 nan 8.230 nan 0.000 0.433 228 A N 0.478 123.359 122.820 0.101 0.000 1.917 228 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 228 A C 2.524 180.158 177.584 0.083 0.000 1.182 228 A CA 1.935 54.027 52.037 0.092 0.000 0.633 228 A CB -0.708 18.321 19.000 0.049 0.000 0.819 228 A HN 0.420 nan 8.150 nan 0.000 0.448 229 A N -0.745 122.119 122.820 0.072 0.000 2.019 229 A HA 0.241 4.561 4.320 -0.000 0.000 0.219 229 A C 2.129 179.757 177.584 0.072 0.000 1.164 229 A CA 1.776 53.848 52.037 0.059 0.000 0.644 229 A CB -0.586 18.443 19.000 0.048 0.000 0.805 229 A HN 1.156 nan 8.150 nan 0.000 0.449 230 A N -2.134 120.762 122.820 0.126 0.000 2.345 230 A HA 0.459 4.779 4.320 -0.000 0.000 0.225 230 A C 1.566 179.176 177.584 0.043 0.000 1.243 230 A CA 1.003 53.117 52.037 0.129 0.000 0.875 230 A CB -0.662 18.488 19.000 0.250 0.000 0.929 230 A HN 1.798 nan 8.150 nan 0.000 0.502 231 G N -1.818 107.007 108.800 0.041 0.000 2.141 231 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 231 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 231 G C -0.137 174.693 174.900 -0.116 0.000 0.984 231 G CA 0.049 45.116 45.100 -0.055 0.000 0.660 231 G HN 0.421 nan 8.290 nan 0.000 0.525 232 Y N 1.238 121.540 120.300 0.004 0.000 2.480 232 Y HA 0.431 4.981 4.550 -0.000 0.000 0.341 232 Y C -1.685 174.215 175.900 -0.000 0.000 1.031 232 Y CA -1.931 56.170 58.100 0.003 0.000 1.295 232 Y CB 0.731 39.193 38.460 0.005 0.000 1.162 232 Y HN 0.008 nan 8.280 nan 0.000 0.523 233 P HA 0.002 nan 4.420 nan 0.000 0.264 233 P C 0.347 177.686 177.300 0.064 0.000 1.193 233 P CA -0.011 63.126 63.100 0.062 0.000 0.763 233 P CB 0.851 32.573 31.700 0.036 0.000 0.810 234 K N 2.885 123.312 120.400 0.045 0.000 2.074 234 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 234 K C 1.916 178.528 176.600 0.020 0.000 1.048 234 K CA 1.990 58.295 56.287 0.030 0.000 0.926 234 K CB -0.531 31.980 32.500 0.018 0.000 0.713 234 K HN 0.483 nan 8.250 nan 0.000 0.444 235 A N 1.693 124.523 122.820 0.017 0.000 1.908 235 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 235 A C 2.089 179.680 177.584 0.013 0.000 1.181 235 A CA 1.432 53.476 52.037 0.011 0.000 0.627 235 A CB -0.413 18.593 19.000 0.009 0.000 0.818 235 A HN 0.245 nan 8.150 nan 0.000 0.445 236 R N -0.777 119.737 120.500 0.023 0.000 2.075 236 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 236 R C 2.065 178.379 176.300 0.023 0.000 1.126 236 R CA 1.415 57.531 56.100 0.027 0.000 0.963 236 R CB -0.584 29.742 30.300 0.043 0.000 0.858 236 R HN 0.410 nan 8.270 nan 0.000 0.435 237 V N 1.420 121.350 119.914 0.027 0.000 2.307 237 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 237 V C 2.116 178.199 176.094 -0.017 0.000 1.045 237 V CA 1.738 64.039 62.300 0.002 0.000 1.024 237 V CB -0.489 31.334 31.823 0.000 0.000 0.651 237 V HN 0.336 nan 8.190 nan 0.000 0.449 238 E N -0.098 120.095 120.200 -0.011 0.000 2.086 238 E HA -0.335 4.015 4.350 -0.000 0.000 0.200 238 E C 2.254 178.842 176.600 -0.020 0.000 1.012 238 E CA 1.880 58.269 56.400 -0.018 0.000 0.812 238 E CB -0.144 29.550 29.700 -0.011 0.000 0.743 238 E HN 0.619 nan 8.360 nan 0.000 0.453 239 E N 0.734 120.927 120.200 -0.012 0.000 2.077 239 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 239 E C 1.799 178.388 176.600 -0.018 0.000 0.989 239 E CA 1.425 57.818 56.400 -0.012 0.000 0.800 239 E CB -0.236 29.461 29.700 -0.005 0.000 0.746 239 E HN 0.237 nan 8.360 nan 0.000 0.452 240 A N 0.453 123.262 122.820 -0.018 0.000 1.933 240 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 240 A C 2.326 179.884 177.584 -0.043 0.000 1.175 240 A CA 1.430 53.451 52.037 -0.027 0.000 0.628 240 A CB -0.689 18.296 19.000 -0.025 0.000 0.814 240 A HN 0.350 nan 8.150 nan 0.000 0.444 241 L N -1.286 119.907 121.223 -0.051 0.000 2.056 241 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 241 L C 2.865 179.703 176.870 -0.053 0.000 1.078 241 L CA 1.159 55.960 54.840 -0.065 0.000 0.749 241 L CB -0.483 41.534 42.059 -0.071 0.000 0.901 241 L HN 0.348 nan 8.230 nan 0.000 0.433 242 R N 0.076 120.552 120.500 -0.040 0.000 2.096 242 R HA -0.199 4.141 4.340 -0.000 0.000 0.240 242 R C 2.328 178.609 176.300 -0.032 0.000 1.139 242 R CA 1.634 57.714 56.100 -0.033 0.000 0.952 242 R CB -0.558 29.727 30.300 -0.025 0.000 0.854 242 R HN 0.363 nan 8.270 nan 0.000 0.436 243 A N 0.641 123.443 122.820 -0.030 0.000 2.070 243 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 243 A C 1.956 179.521 177.584 -0.032 0.000 1.159 243 A CA 1.033 53.054 52.037 -0.026 0.000 0.656 243 A CB -0.224 18.763 19.000 -0.022 0.000 0.800 243 A HN 0.209 nan 8.150 nan 0.000 0.453 244 L N -1.567 119.631 121.223 -0.042 0.000 2.567 244 L HA 0.215 4.555 4.340 -0.000 0.000 0.225 244 L C 1.610 178.449 176.870 -0.051 0.000 1.119 244 L CA 0.483 55.293 54.840 -0.050 0.000 0.871 244 L CB -0.056 41.962 42.059 -0.068 0.000 1.036 244 L HN 0.540 nan 8.230 nan 0.000 0.459 245 G N 0.925 109.697 108.800 -0.045 0.000 2.160 245 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 245 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 245 G C 0.119 174.987 174.900 -0.052 0.000 1.008 245 G CA -0.038 45.036 45.100 -0.043 0.000 0.724 245 G HN 0.227 nan 8.290 nan 0.000 0.514 246 L N 0.506 121.691 121.223 -0.063 0.000 2.375 246 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 246 L C -1.573 175.258 176.870 -0.064 0.000 1.107 246 L CA -2.239 52.556 54.840 -0.075 0.000 0.806 246 L CB 0.880 42.878 42.059 -0.103 0.000 1.146 246 L HN -0.108 nan 8.230 nan 0.000 0.447 247 P HA 0.043 nan 4.420 nan 0.000 0.268 247 P C -1.987 175.280 177.300 -0.055 0.000 1.204 247 P CA -0.977 62.092 63.100 -0.053 0.000 0.768 247 P CB 0.103 31.772 31.700 -0.051 0.000 0.842 248 P HA -0.125 nan 4.420 nan 0.000 0.218 248 P C 0.551 177.824 177.300 -0.045 0.000 1.148 248 P CA 1.583 64.658 63.100 -0.042 0.000 0.822 248 P CB 0.278 31.959 31.700 -0.032 0.000 0.784 249 R N -0.443 120.031 120.500 -0.043 0.000 2.552 249 R HA 0.242 4.582 4.340 -0.000 0.000 0.314 249 R C 0.355 176.623 176.300 -0.053 0.000 1.041 249 R CA -0.483 55.591 56.100 -0.043 0.000 1.076 249 R CB 0.130 30.411 30.300 -0.032 0.000 1.290 249 R HN 0.027 nan 8.270 nan 0.000 0.563 250 V N 1.978 121.853 119.914 -0.067 0.000 2.814 250 V HA -0.102 4.018 4.120 -0.000 0.000 0.307 250 V C 0.358 176.397 176.094 -0.091 0.000 1.089 250 V CA 0.702 62.952 62.300 -0.082 0.000 1.212 250 V CB 0.316 32.075 31.823 -0.107 0.000 0.912 250 V HN 0.322 nan 8.190 nan 0.000 0.497 251 R N 4.521 124.969 120.500 -0.086 0.000 2.598 251 R HA 0.606 4.946 4.340 -0.000 0.000 0.279 251 R C 1.249 177.472 176.300 -0.128 0.000 0.984 251 R CA -0.113 55.931 56.100 -0.092 0.000 0.999 251 R CB 1.208 31.477 30.300 -0.051 0.000 1.114 251 R HN 0.843 nan 8.270 nan 0.000 0.493 252 A N 2.163 124.857 122.820 -0.210 0.000 1.927 252 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 252 A C 1.753 179.299 177.584 -0.064 0.000 1.185 252 A CA 2.137 53.978 52.037 -0.326 0.000 0.639 252 A CB -0.651 17.758 19.000 -0.985 0.000 0.820 252 A HN 0.933 nan 8.150 nan 0.000 0.451 253 E N -0.097 120.144 120.200 0.068 0.000 2.409 253 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 253 E C 1.296 178.028 176.600 0.220 0.000 1.024 253 E CA 1.186 57.860 56.400 0.456 0.000 0.861 253 E CB -0.301 29.628 29.700 0.380 0.000 0.788 253 E HN 0.782 nan 8.360 nan 0.000 0.521 254 E N 0.250 120.489 120.200 0.065 0.000 2.385 254 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 254 E C -0.253 176.315 176.600 -0.053 0.000 1.013 254 E CA -0.107 56.273 56.400 -0.033 0.000 0.866 254 E CB 0.271 29.934 29.700 -0.062 0.000 0.832 254 E HN 0.161 nan 8.360 nan 0.000 0.500 255 L N 2.684 123.894 121.223 -0.020 0.000 2.292 255 L HA 0.116 4.456 4.340 -0.000 0.000 0.284 255 L C 0.140 177.116 176.870 0.177 0.000 1.065 255 L CA -0.435 54.319 54.840 -0.143 0.000 0.806 255 L CB 0.849 42.434 42.059 -0.789 0.000 1.175 255 L HN -0.013 nan 8.230 nan 0.000 0.431 256 D N 1.702 122.166 120.400 0.107 0.000 2.411 256 D HA 0.076 4.716 4.640 -0.000 0.000 0.251 256 D C 1.081 177.579 176.300 0.330 0.000 1.201 256 D CA -0.607 53.541 54.000 0.248 0.000 0.996 256 D CB 0.526 41.396 40.800 0.116 0.000 1.101 256 D HN 0.288 nan 8.370 nan 0.000 0.504 257 L N -0.005 121.406 121.223 0.314 0.000 2.043 257 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 257 L C 1.879 178.861 176.870 0.186 0.000 1.075 257 L CA 2.049 57.049 54.840 0.267 0.000 0.752 257 L CB -0.931 41.240 42.059 0.186 0.000 0.891 257 L HN 0.441 nan 8.230 nan 0.000 0.432 258 E N -0.030 120.241 120.200 0.119 0.000 2.085 258 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 258 E C 2.240 178.860 176.600 0.034 0.000 0.994 258 E CA 1.564 58.004 56.400 0.067 0.000 0.801 258 E CB -0.638 29.087 29.700 0.041 0.000 0.743 258 E HN 0.636 nan 8.360 nan 0.000 0.453 259 A N -0.015 122.804 122.820 -0.002 0.000 1.902 259 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 259 A C 1.961 179.458 177.584 -0.145 0.000 1.181 259 A CA 1.139 53.113 52.037 -0.106 0.000 0.623 259 A CB -0.785 18.100 19.000 -0.192 0.000 0.818 259 A HN 0.218 nan 8.150 nan 0.000 0.443 260 F N 0.036 119.967 119.950 -0.032 0.000 2.134 260 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 260 F C 2.551 178.295 175.800 -0.094 0.000 1.097 260 F CA 1.786 59.739 58.000 -0.077 0.000 1.264 260 F CB -0.357 38.584 39.000 -0.099 0.000 1.001 260 F HN 0.120 nan 8.300 nan 0.000 0.479 261 R N -0.156 120.410 120.500 0.109 0.000 2.081 261 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 261 R C 2.284 178.595 176.300 0.018 0.000 1.131 261 R CA 1.428 57.553 56.100 0.042 0.000 0.960 261 R CB -0.374 29.953 30.300 0.045 0.000 0.856 261 R HN 0.239 nan 8.270 nan 0.000 0.436 262 R N 0.284 120.786 120.500 0.003 0.000 2.096 262 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 262 R C 2.256 178.540 176.300 -0.027 0.000 1.127 262 R CA 1.038 57.128 56.100 -0.015 0.000 0.968 262 R CB -0.406 29.877 30.300 -0.029 0.000 0.861 262 R HN 0.134 nan 8.270 nan 0.000 0.440 263 L N 1.195 122.391 121.223 -0.045 0.000 2.027 263 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 263 L C 2.411 179.267 176.870 -0.023 0.000 1.074 263 L CA 1.714 56.521 54.840 -0.056 0.000 0.745 263 L CB -0.522 41.474 42.059 -0.105 0.000 0.898 263 L HN -0.019 nan 8.230 nan 0.000 0.433 264 R N 0.339 120.838 120.500 -0.003 0.000 2.083 264 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 264 R C 2.143 178.455 176.300 0.019 0.000 1.137 264 R CA 2.203 58.309 56.100 0.010 0.000 0.951 264 R CB -0.494 29.809 30.300 0.004 0.000 0.851 264 R HN 0.569 nan 8.270 nan 0.000 0.434 265 E N -1.189 119.018 120.200 0.012 0.000 2.097 265 E HA -0.161 4.188 4.350 -0.000 0.000 0.196 265 E C 1.857 178.464 176.600 0.012 0.000 1.000 265 E CA 1.408 57.816 56.400 0.014 0.000 0.804 265 E CB -0.384 29.322 29.700 0.009 0.000 0.740 265 E HN 0.601 nan 8.360 nan 0.000 0.454 266 G N 0.608 109.410 108.800 0.004 0.000 2.422 266 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.218 266 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.218 266 G C 1.409 176.317 174.900 0.014 0.000 1.146 266 G CA 0.412 45.513 45.100 0.002 0.000 0.769 266 G HN 0.128 nan 8.290 nan 0.000 0.547 267 L N -0.066 121.173 121.223 0.026 0.000 2.599 267 L HA 0.256 4.596 4.340 -0.000 0.000 0.230 267 L C 1.097 178.002 176.870 0.058 0.000 1.141 267 L CA 0.197 55.069 54.840 0.054 0.000 0.877 267 L CB -0.050 42.064 42.059 0.092 0.000 1.009 267 L HN 0.245 nan 8.230 nan 0.000 0.447 268 E N 0.000 120.225 120.200 0.042 0.000 2.725 268 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 268 E CA 0.000 56.422 56.400 0.037 0.000 0.976 268 E CB 0.000 29.724 29.700 0.040 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440