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 3fux_1_B DATA FIRST_RESID 5 DATA SEQUENCE ASPQSVRALL ERHGLFADKR FGQNFLVSEA HLRRIVEAAR PFTGPVFEVG DATA SEQUENCE PGLGALTRAL LEAGAEVTAI EKDLRLRPVL EETLSGLPVR LVFQDALLYP DATA SEQUENCE WEEVPQGSLL VANLPYHIAT PLVTRLLKTG RFARLVFLVQ KEVAERMTAR 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 0.000 177.582 177.584 -0.003 0.000 1.274 5 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 5 A CB 0.000 19.005 19.000 0.009 0.000 0.831 6 S N 0.782 116.473 115.700 -0.015 0.000 2.553 6 S HA 0.212 4.682 4.470 -0.001 0.000 0.271 6 S C -0.606 173.969 174.600 -0.040 0.000 1.362 6 S CA 0.404 58.591 58.200 -0.022 0.000 1.010 6 S CB 0.258 63.441 63.200 -0.028 0.000 0.865 6 S HN 0.227 nan 8.310 nan 0.000 0.543 7 P HA -0.131 nan 4.420 nan 0.000 0.222 7 P C 1.266 178.432 177.300 -0.223 0.000 1.147 7 P CA 1.267 64.283 63.100 -0.141 0.000 0.790 7 P CB -0.022 31.623 31.700 -0.090 0.000 0.780 8 Q N 0.449 120.171 119.800 -0.130 0.000 2.016 8 Q HA -0.110 4.229 4.340 -0.001 0.000 0.200 8 Q C 2.568 178.504 176.000 -0.107 0.000 0.978 8 Q CA 2.252 57.987 55.803 -0.114 0.000 0.833 8 Q CB -0.647 28.051 28.738 -0.067 0.000 0.895 8 Q HN 0.372 nan 8.270 nan 0.000 0.427 9 S N 0.276 115.930 115.700 -0.077 0.000 2.382 9 S HA -0.109 4.361 4.470 -0.001 0.000 0.228 9 S C 2.166 176.726 174.600 -0.067 0.000 1.027 9 S CA 1.214 59.380 58.200 -0.057 0.000 0.991 9 S CB -0.718 62.459 63.200 -0.038 0.000 0.823 9 S HN 0.126 nan 8.310 nan 0.000 0.469 10 V N 2.348 122.212 119.914 -0.084 0.000 2.295 10 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 10 V C 3.051 179.092 176.094 -0.088 0.000 1.049 10 V CA 2.011 64.271 62.300 -0.066 0.000 1.024 10 V CB -0.781 31.054 31.823 0.019 0.000 0.648 10 V HN 0.462 nan 8.190 nan 0.000 0.447 11 R N -0.295 120.068 120.500 -0.229 0.000 2.091 11 R HA -0.166 4.174 4.340 -0.001 0.000 0.238 11 R C 2.378 178.649 176.300 -0.048 0.000 1.136 11 R CA 1.596 57.587 56.100 -0.181 0.000 0.959 11 R CB -0.566 29.555 30.300 -0.299 0.000 0.856 11 R HN 0.555 nan 8.270 nan 0.000 0.437 12 A N 0.867 123.655 122.820 -0.054 0.000 1.898 12 A HA -0.151 4.168 4.320 -0.001 0.000 0.216 12 A C 2.033 179.628 177.584 0.019 0.000 1.181 12 A CA 0.905 52.933 52.037 -0.015 0.000 0.620 12 A CB -0.408 18.578 19.000 -0.022 0.000 0.819 12 A HN 0.213 nan 8.150 nan 0.000 0.442 13 L N -0.206 121.025 121.223 0.013 0.000 2.046 13 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 13 L C 2.303 179.229 176.870 0.093 0.000 1.077 13 L CA 1.577 56.446 54.840 0.049 0.000 0.747 13 L CB -0.601 41.443 42.059 -0.025 0.000 0.896 13 L HN 0.409 nan 8.230 nan 0.000 0.432 14 L N -0.845 120.412 121.223 0.057 0.000 2.046 14 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 14 L C 2.556 179.503 176.870 0.128 0.000 1.077 14 L CA 1.586 56.478 54.840 0.088 0.000 0.747 14 L CB -0.667 41.473 42.059 0.135 0.000 0.896 14 L HN 0.388 nan 8.230 nan 0.000 0.432 15 E N 0.564 120.828 120.200 0.106 0.000 2.058 15 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 15 E C 2.332 178.974 176.600 0.069 0.000 0.997 15 E CA 1.381 57.834 56.400 0.088 0.000 0.801 15 E CB 0.070 29.805 29.700 0.057 0.000 0.746 15 E HN 0.331 nan 8.360 nan 0.000 0.450 16 R N -0.555 119.983 120.500 0.063 0.000 2.134 16 R HA -0.159 4.180 4.340 -0.001 0.000 0.248 16 R C 2.045 178.283 176.300 -0.103 0.000 1.143 16 R CA 1.944 58.037 56.100 -0.012 0.000 0.957 16 R CB -0.319 29.992 30.300 0.019 0.000 0.867 16 R HN 0.410 nan 8.270 nan 0.000 0.441 17 H N -1.561 117.506 119.070 -0.006 0.000 2.549 17 H HA 0.187 4.742 4.556 -0.001 0.000 0.279 17 H C 0.792 176.124 175.328 0.005 0.000 1.018 17 H CA 0.435 56.476 56.048 -0.012 0.000 1.175 17 H CB 0.975 30.716 29.762 -0.034 0.000 1.485 17 H HN 0.495 nan 8.280 nan 0.000 0.543 18 G N 1.805 110.684 108.800 0.132 0.000 2.225 18 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.267 18 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.267 18 G C 0.157 175.153 174.900 0.160 0.000 1.024 18 G CA 0.292 45.467 45.100 0.124 0.000 0.784 18 G HN 0.252 nan 8.290 nan 0.000 0.507 19 L N -1.049 120.257 121.223 0.140 0.000 2.431 19 L HA 0.926 5.265 4.340 -0.001 0.000 0.260 19 L C 0.535 177.523 176.870 0.198 0.000 1.098 19 L CA -1.332 53.548 54.840 0.067 0.000 0.800 19 L CB 1.018 43.053 42.059 -0.040 0.000 1.210 19 L HN 0.302 nan 8.230 nan 0.000 0.465 20 F N -1.050 118.974 119.950 0.123 0.000 2.631 20 F HA 0.808 5.334 4.527 -0.001 0.000 0.308 20 F C -0.531 175.378 175.800 0.181 0.000 1.097 20 F CA -1.366 56.724 58.000 0.150 0.000 0.952 20 F CB 1.098 40.166 39.000 0.113 0.000 1.307 20 F HN 0.402 nan 8.300 nan 0.000 0.450 21 A N 1.814 124.827 122.820 0.322 0.000 2.409 21 A HA 0.444 4.763 4.320 -0.001 0.000 0.267 21 A C -0.895 176.818 177.584 0.214 0.000 1.127 21 A CA -0.175 51.979 52.037 0.194 0.000 0.795 21 A CB 0.110 19.169 19.000 0.098 0.000 1.061 21 A HN 0.733 nan 8.150 nan 0.000 0.502 22 D N 2.108 122.577 120.400 0.116 0.000 2.381 22 D HA 0.260 4.899 4.640 -0.001 0.000 0.235 22 D C 0.762 177.178 176.300 0.192 0.000 1.068 22 D CA -0.325 53.825 54.000 0.250 0.000 0.832 22 D CB 1.149 42.102 40.800 0.256 0.000 1.101 22 D HN 0.500 nan 8.370 nan 0.000 0.515 23 K N 2.151 122.634 120.400 0.139 0.000 2.283 23 K HA -0.009 4.310 4.320 -0.001 0.000 0.202 23 K C 1.666 178.278 176.600 0.020 0.000 1.048 23 K CA 0.525 56.849 56.287 0.062 0.000 0.948 23 K CB 0.378 32.894 32.500 0.026 0.000 0.742 23 K HN 0.298 nan 8.250 nan 0.000 0.458 24 R N -0.478 120.025 120.500 0.006 0.000 2.237 24 R HA -0.047 4.293 4.340 -0.001 0.000 0.219 24 R C 0.820 176.849 176.300 -0.452 0.000 1.080 24 R CA 0.885 56.855 56.100 -0.217 0.000 0.995 24 R CB 0.094 30.259 30.300 -0.226 0.000 0.875 24 R HN 0.136 nan 8.270 nan 0.000 0.462 25 F N -0.680 119.235 119.950 -0.058 0.000 2.653 25 F HA 0.279 4.805 4.527 -0.001 0.000 0.304 25 F C 1.291 177.140 175.800 0.082 0.000 1.092 25 F CA 0.090 58.096 58.000 0.010 0.000 1.279 25 F CB 0.861 39.885 39.000 0.040 0.000 1.044 25 F HN 0.034 nan 8.300 nan 0.000 0.564 26 G N 1.462 110.361 108.800 0.165 0.000 2.356 26 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.296 26 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.296 26 G C 0.078 175.024 174.900 0.078 0.000 1.022 26 G CA -0.157 45.105 45.100 0.270 0.000 0.961 26 G HN 0.442 nan 8.290 nan 0.000 0.510 27 Q N -0.109 119.657 119.800 -0.055 0.000 2.324 27 Q HA 0.372 4.711 4.340 -0.001 0.000 0.257 27 Q C -0.248 175.414 176.000 -0.563 0.000 1.080 27 Q CA 0.051 55.611 55.803 -0.404 0.000 0.907 27 Q CB 0.273 28.735 28.738 -0.460 0.000 1.274 27 Q HN 0.530 nan 8.270 nan 0.000 0.434 28 N N 2.827 121.205 118.700 -0.538 0.000 2.577 28 N HA 0.285 5.024 4.740 -0.001 0.000 0.275 28 N C -1.548 173.903 175.510 -0.099 0.000 1.091 28 N CA -0.350 52.492 53.050 -0.348 0.000 0.843 28 N CB 0.868 39.181 38.487 -0.288 0.000 1.295 28 N HN 0.267 nan 8.380 nan 0.000 0.530 29 F N 1.105 121.199 119.950 0.240 0.000 2.384 29 F HA 0.378 4.904 4.527 -0.001 0.000 0.338 29 F C 0.902 176.865 175.800 0.272 0.000 1.103 29 F CA -0.889 57.255 58.000 0.240 0.000 1.157 29 F CB 0.613 39.723 39.000 0.183 0.000 1.167 29 F HN 0.139 nan 8.300 nan 0.000 0.529 30 L N 2.754 124.204 121.223 0.378 0.000 2.490 30 L HA 0.070 4.409 4.340 -0.001 0.000 0.274 30 L C 0.761 177.682 176.870 0.085 0.000 1.201 30 L CA 0.098 55.002 54.840 0.107 0.000 0.869 30 L CB 0.592 42.687 42.059 0.059 0.000 1.123 30 L HN 0.581 nan 8.230 nan 0.000 0.484 31 V N 1.465 121.370 119.914 -0.014 0.000 3.398 31 V HA 0.072 4.191 4.120 -0.001 0.000 0.298 31 V C 0.413 176.499 176.094 -0.013 0.000 1.496 31 V CA 0.302 62.614 62.300 0.019 0.000 1.044 31 V CB 1.231 33.093 31.823 0.066 0.000 0.880 31 V HN 0.736 nan 8.190 nan 0.000 0.443 32 S N 0.203 115.883 115.700 -0.033 0.000 2.594 32 S HA 0.307 4.776 4.470 -0.001 0.000 0.322 32 S C 0.951 175.568 174.600 0.028 0.000 1.085 32 S CA -0.491 57.721 58.200 0.020 0.000 1.116 32 S CB 0.990 64.265 63.200 0.125 0.000 0.979 32 S HN 0.318 nan 8.310 nan 0.000 0.465 33 E N 3.558 123.760 120.200 0.003 0.000 2.118 33 E HA -0.136 4.213 4.350 -0.001 0.000 0.195 33 E C 2.131 178.715 176.600 -0.027 0.000 0.992 33 E CA 1.451 57.847 56.400 -0.006 0.000 0.804 33 E CB -0.320 29.370 29.700 -0.016 0.000 0.741 33 E HN 0.797 nan 8.360 nan 0.000 0.458 34 A N 0.585 123.361 122.820 -0.073 0.000 1.877 34 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 34 A C 1.892 179.351 177.584 -0.208 0.000 1.186 34 A CA 1.856 53.792 52.037 -0.167 0.000 0.620 34 A CB -0.875 17.970 19.000 -0.258 0.000 0.822 34 A HN 0.306 nan 8.150 nan 0.000 0.443 35 H N -0.369 118.648 119.070 -0.088 0.000 2.387 35 H HA 0.013 4.569 4.556 -0.000 0.000 0.299 35 H C 1.939 177.282 175.328 0.025 0.000 1.090 35 H CA 1.525 57.538 56.048 -0.058 0.000 1.332 35 H CB -0.203 29.531 29.762 -0.047 0.000 1.386 35 H HN 0.365 nan 8.280 nan 0.000 0.516 36 L N 0.213 121.507 121.223 0.118 0.000 2.013 36 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 36 L C 2.533 179.457 176.870 0.090 0.000 1.073 36 L CA 1.459 56.359 54.840 0.099 0.000 0.753 36 L CB -0.338 41.759 42.059 0.063 0.000 0.890 36 L HN 0.279 nan 8.230 nan 0.000 0.432 37 R N -0.290 120.234 120.500 0.041 0.000 2.081 37 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 37 R C 2.410 178.737 176.300 0.045 0.000 1.131 37 R CA 1.367 57.486 56.100 0.031 0.000 0.960 37 R CB -0.293 29.998 30.300 -0.015 0.000 0.856 37 R HN 0.375 nan 8.270 nan 0.000 0.436 38 R N 0.249 120.759 120.500 0.017 0.000 2.115 38 R HA -0.043 4.296 4.340 -0.001 0.000 0.230 38 R C 2.254 178.694 176.300 0.233 0.000 1.111 38 R CA 1.074 57.197 56.100 0.039 0.000 0.976 38 R CB -0.231 29.934 30.300 -0.225 0.000 0.870 38 R HN 0.234 nan 8.270 nan 0.000 0.445 39 I N -0.074 120.659 120.570 0.272 0.000 2.163 39 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 39 I C 2.161 178.397 176.117 0.199 0.000 1.081 39 I CA 1.115 62.569 61.300 0.258 0.000 1.353 39 I CB -0.273 37.863 38.000 0.227 0.000 1.054 39 I HN -0.041 nan 8.210 nan 0.000 0.407 40 V N 0.731 120.758 119.914 0.190 0.000 2.282 40 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 40 V C 2.532 178.733 176.094 0.179 0.000 1.057 40 V CA 1.816 64.260 62.300 0.240 0.000 1.032 40 V CB -0.680 31.274 31.823 0.218 0.000 0.645 40 V HN 0.411 nan 8.190 nan 0.000 0.447 41 E N 0.330 120.597 120.200 0.112 0.000 2.077 41 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 41 E C 2.328 178.942 176.600 0.023 0.000 0.989 41 E CA 1.544 57.971 56.400 0.045 0.000 0.800 41 E CB -0.573 29.150 29.700 0.038 0.000 0.746 41 E HN 0.594 nan 8.360 nan 0.000 0.452 42 A N 0.906 123.774 122.820 0.080 0.000 2.067 42 A HA 0.019 4.338 4.320 -0.001 0.000 0.219 42 A C 2.223 179.816 177.584 0.015 0.000 1.158 42 A CA 1.571 53.645 52.037 0.060 0.000 0.661 42 A CB -0.216 18.846 19.000 0.104 0.000 0.801 42 A HN 0.226 nan 8.150 nan 0.000 0.452 43 A N -0.531 122.304 122.820 0.025 0.000 2.132 43 A HA 0.198 4.517 4.320 -0.001 0.000 0.213 43 A C 1.284 178.716 177.584 -0.254 0.000 1.154 43 A CA -0.271 51.780 52.037 0.023 0.000 0.753 43 A CB -0.056 19.102 19.000 0.262 0.000 0.826 43 A HN 0.506 nan 8.150 nan 0.000 0.469 44 R N 0.892 121.129 120.500 -0.437 0.000 2.694 44 R HA 0.289 4.628 4.340 -0.001 0.000 0.268 44 R C -2.329 173.778 176.300 -0.323 0.000 1.061 44 R CA -1.146 54.560 56.100 -0.657 0.000 1.133 44 R CB -0.070 29.949 30.300 -0.468 0.000 1.020 44 R HN 0.274 nan 8.270 nan 0.000 0.475 45 P HA 0.158 nan 4.420 nan 0.000 0.282 45 P C -0.919 176.175 177.300 -0.344 0.000 1.259 45 P CA -0.459 62.416 63.100 -0.375 0.000 0.826 45 P CB 0.558 32.166 31.700 -0.152 0.000 1.064 46 F N 0.590 120.556 119.950 0.028 0.000 2.605 46 F HA 0.132 4.658 4.527 -0.001 0.000 0.352 46 F C 1.826 177.639 175.800 0.021 0.000 1.236 46 F CA -0.105 57.912 58.000 0.027 0.000 1.267 46 F CB -0.821 38.190 39.000 0.018 0.000 1.632 46 F HN 0.246 nan 8.300 nan 0.000 0.639 47 T N -2.174 112.463 114.554 0.139 0.000 3.100 47 T HA 0.435 4.784 4.350 -0.001 0.000 0.253 47 T C 0.865 175.617 174.700 0.087 0.000 1.118 47 T CA 0.314 62.467 62.100 0.088 0.000 1.058 47 T CB 0.057 68.956 68.868 0.052 0.000 0.953 47 T HN 0.483 nan 8.240 nan 0.000 0.515 48 G N 1.501 110.370 108.800 0.115 0.000 2.708 48 G HA2 0.629 4.589 3.960 -0.001 0.000 0.289 48 G HA3 0.629 4.589 3.960 -0.001 0.000 0.289 48 G C -3.229 171.717 174.900 0.077 0.000 1.416 48 G CA -1.709 43.441 45.100 0.084 0.000 0.829 48 G HN -0.028 nan 8.290 nan 0.000 0.480 49 P HA 0.251 nan 4.420 nan 0.000 0.268 49 P C -0.331 176.922 177.300 -0.078 0.000 1.205 49 P CA -0.077 62.973 63.100 -0.084 0.000 0.771 49 P CB 1.390 33.005 31.700 -0.142 0.000 0.858 50 V N 4.355 124.162 119.914 -0.179 0.000 2.439 50 V HA 0.282 4.401 4.120 -0.001 0.000 0.282 50 V C 0.099 176.023 176.094 -0.283 0.000 1.039 50 V CA -0.223 62.025 62.300 -0.086 0.000 0.913 50 V CB 0.188 31.949 31.823 -0.103 0.000 0.983 50 V HN 0.337 nan 8.190 nan 0.000 0.460 51 F N 3.054 123.095 119.950 0.153 0.000 2.427 51 F HA 0.479 5.006 4.527 -0.001 0.000 0.346 51 F C 0.403 176.272 175.800 0.116 0.000 1.120 51 F CA -0.388 57.705 58.000 0.154 0.000 1.033 51 F CB 1.406 40.627 39.000 0.368 0.000 1.126 51 F HN 0.469 nan 8.300 nan 0.000 0.462 52 E N 3.283 123.586 120.200 0.171 0.000 2.165 52 E HA 0.511 4.860 4.350 -0.001 0.000 0.266 52 E C -1.671 174.991 176.600 0.103 0.000 0.889 52 E CA -0.607 55.861 56.400 0.113 0.000 0.756 52 E CB 1.706 31.429 29.700 0.039 0.000 1.131 52 E HN 0.425 nan 8.360 nan 0.000 0.411 53 V N 4.002 123.974 119.914 0.097 0.000 2.383 53 V HA 0.492 4.611 4.120 -0.001 0.000 0.275 53 V C 0.678 176.802 176.094 0.050 0.000 1.036 53 V CA 0.470 62.812 62.300 0.070 0.000 0.889 53 V CB 1.072 32.923 31.823 0.046 0.000 0.985 53 V HN 0.993 nan 8.190 nan 0.000 0.459 54 G N 7.230 116.059 108.800 0.047 0.000 2.452 54 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.275 54 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.275 54 G C -1.116 173.842 174.900 0.096 0.000 1.131 54 G CA -0.040 45.106 45.100 0.078 0.000 1.031 54 G HN 0.652 nan 8.290 nan 0.000 0.511 55 P HA 0.021 nan 4.420 nan 0.000 0.226 55 P C 1.959 179.310 177.300 0.085 0.000 1.153 55 P CA 1.843 64.972 63.100 0.047 0.000 0.777 55 P CB 0.033 31.720 31.700 -0.022 0.000 0.794 56 G N 1.370 110.251 108.800 0.135 0.000 2.646 56 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.324 56 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.324 56 G C 0.836 175.654 174.900 -0.136 0.000 1.195 56 G CA 0.577 45.794 45.100 0.195 0.000 0.976 56 G HN 0.338 nan 8.290 nan 0.000 0.546 57 L N 2.169 123.199 121.223 -0.322 0.000 2.591 57 L HA 0.429 4.768 4.340 -0.001 0.000 0.228 57 L C 2.181 178.954 176.870 -0.162 0.000 1.133 57 L CA 0.862 55.496 54.840 -0.343 0.000 0.880 57 L CB -0.244 41.537 42.059 -0.463 0.000 1.033 57 L HN 1.892 nan 8.230 nan 0.000 0.450 58 G N -0.201 108.551 108.800 -0.080 0.000 2.141 58 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.242 58 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.242 58 G C 1.018 175.904 174.900 -0.023 0.000 0.982 58 G CA 0.409 45.483 45.100 -0.043 0.000 0.662 58 G HN 0.384 nan 8.290 nan 0.000 0.527 59 A N -0.421 122.396 122.820 -0.005 0.000 1.877 59 A HA 0.272 4.591 4.320 -0.001 0.000 0.216 59 A C 2.337 179.935 177.584 0.024 0.000 1.186 59 A CA 2.238 54.282 52.037 0.011 0.000 0.620 59 A CB -0.257 18.762 19.000 0.032 0.000 0.822 59 A HN 1.284 nan 8.150 nan 0.000 0.443 60 L N -0.145 121.105 121.223 0.045 0.000 2.109 60 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 60 L C 2.443 179.322 176.870 0.016 0.000 1.086 60 L CA 2.621 57.491 54.840 0.050 0.000 0.760 60 L CB -0.912 41.197 42.059 0.083 0.000 0.910 60 L HN 0.411 nan 8.230 nan 0.000 0.437 61 T N -0.627 113.927 114.554 0.000 0.000 2.684 61 T HA -0.274 4.076 4.350 -0.001 0.000 0.267 61 T C 2.007 176.680 174.700 -0.045 0.000 1.036 61 T CA 1.835 63.914 62.100 -0.033 0.000 1.148 61 T CB -0.357 68.487 68.868 -0.040 0.000 0.863 61 T HN 0.332 nan 8.240 nan 0.000 0.436 62 R N 0.985 121.467 120.500 -0.030 0.000 2.081 62 R HA -0.027 4.312 4.340 -0.001 0.000 0.235 62 R C 2.675 178.959 176.300 -0.027 0.000 1.131 62 R CA 1.368 57.450 56.100 -0.030 0.000 0.960 62 R CB -0.496 29.791 30.300 -0.022 0.000 0.856 62 R HN 0.404 nan 8.270 nan 0.000 0.436 63 A N 0.846 123.659 122.820 -0.011 0.000 1.902 63 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 63 A C 2.159 179.734 177.584 -0.016 0.000 1.181 63 A CA 1.171 53.211 52.037 0.004 0.000 0.623 63 A CB -0.497 18.521 19.000 0.031 0.000 0.818 63 A HN 0.330 nan 8.150 nan 0.000 0.443 64 L N -0.721 120.466 121.223 -0.059 0.000 2.017 64 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 64 L C 2.580 179.310 176.870 -0.234 0.000 1.073 64 L CA 1.155 55.883 54.840 -0.188 0.000 0.745 64 L CB -0.527 41.398 42.059 -0.223 0.000 0.894 64 L HN 0.371 nan 8.230 nan 0.000 0.432 65 L N -0.576 120.555 121.223 -0.152 0.000 2.046 65 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 65 L C 2.466 179.285 176.870 -0.085 0.000 1.077 65 L CA 1.338 56.101 54.840 -0.127 0.000 0.747 65 L CB -0.491 41.514 42.059 -0.091 0.000 0.896 65 L HN 0.298 nan 8.230 nan 0.000 0.432 66 E N -0.038 120.130 120.200 -0.053 0.000 2.268 66 E HA -0.134 4.215 4.350 -0.001 0.000 0.195 66 E C 1.955 178.556 176.600 0.003 0.000 0.995 66 E CA 0.854 57.242 56.400 -0.020 0.000 0.836 66 E CB -0.046 29.649 29.700 -0.008 0.000 0.763 66 E HN 0.476 nan 8.360 nan 0.000 0.491 67 A N 0.112 122.935 122.820 0.005 0.000 2.251 67 A HA 0.294 4.614 4.320 -0.001 0.000 0.209 67 A C 1.643 179.285 177.584 0.097 0.000 1.187 67 A CA 0.731 52.825 52.037 0.096 0.000 0.823 67 A CB -0.066 19.068 19.000 0.224 0.000 0.846 67 A HN 0.310 nan 8.150 nan 0.000 0.486 68 G N -1.992 106.796 108.800 -0.020 0.000 2.159 68 G HA2 0.112 4.071 3.960 -0.001 0.000 0.227 68 G HA3 0.112 4.071 3.960 -0.001 0.000 0.227 68 G C 0.421 175.262 174.900 -0.099 0.000 0.986 68 G CA 0.169 45.261 45.100 -0.014 0.000 0.651 68 G HN 1.540 nan 8.290 nan 0.000 0.523 69 A N 0.038 122.646 122.820 -0.353 0.000 2.425 69 A HA 0.593 4.913 4.320 -0.001 0.000 0.249 69 A C 0.448 177.867 177.584 -0.275 0.000 1.084 69 A CA 0.625 52.349 52.037 -0.521 0.000 0.781 69 A CB 0.431 18.801 19.000 -1.049 0.000 1.019 69 A HN 0.616 nan 8.150 nan 0.000 0.490 70 E N 1.936 122.014 120.200 -0.204 0.000 2.115 70 E HA 0.479 4.829 4.350 -0.001 0.000 0.282 70 E C -1.326 175.140 176.600 -0.223 0.000 0.987 70 E CA -0.359 55.940 56.400 -0.169 0.000 0.797 70 E CB 0.780 30.408 29.700 -0.120 0.000 1.086 70 E HN 0.390 nan 8.360 nan 0.000 0.397 71 V N 3.997 123.781 119.914 -0.216 0.000 2.513 71 V HA 0.313 4.433 4.120 -0.001 0.000 0.299 71 V C -0.077 175.867 176.094 -0.251 0.000 1.035 71 V CA -0.702 61.453 62.300 -0.242 0.000 0.889 71 V CB 2.054 33.763 31.823 -0.190 0.000 0.988 71 V HN 0.694 nan 8.190 nan 0.000 0.440 72 T N 4.330 118.675 114.554 -0.349 0.000 2.772 72 T HA 0.659 5.008 4.350 -0.001 0.000 0.288 72 T C -0.041 174.557 174.700 -0.168 0.000 0.994 72 T CA -0.222 61.712 62.100 -0.277 0.000 0.951 72 T CB 1.246 69.882 68.868 -0.387 0.000 0.933 72 T HN 0.895 nan 8.240 nan 0.000 0.447 73 A N 4.410 127.140 122.820 -0.150 0.000 2.287 73 A HA 0.772 5.091 4.320 -0.001 0.000 0.317 73 A C -0.352 177.110 177.584 -0.202 0.000 1.220 73 A CA -0.679 51.277 52.037 -0.135 0.000 0.835 73 A CB 0.222 19.141 19.000 -0.136 0.000 1.180 73 A HN 0.875 nan 8.150 nan 0.000 0.500 74 I N 2.020 122.501 120.570 -0.149 0.000 2.355 74 I HA 0.421 4.590 4.170 -0.001 0.000 0.288 74 I C -0.301 175.739 176.117 -0.129 0.000 0.999 74 I CA -0.280 60.913 61.300 -0.179 0.000 1.163 74 I CB 1.765 39.664 38.000 -0.169 0.000 1.316 74 I HN 0.703 nan 8.210 nan 0.000 0.454 75 E N 6.133 126.204 120.200 -0.214 0.000 2.241 75 E HA 0.247 4.597 4.350 -0.001 0.000 0.263 75 E C 0.072 176.719 176.600 0.079 0.000 0.882 75 E CA -0.594 55.753 56.400 -0.088 0.000 0.769 75 E CB 1.692 31.290 29.700 -0.170 0.000 1.185 75 E HN 0.446 nan 8.360 nan 0.000 0.415 76 K N 2.860 123.357 120.400 0.162 0.000 2.167 76 K HA -0.030 4.289 4.320 -0.001 0.000 0.203 76 K C -0.012 176.722 176.600 0.224 0.000 1.052 76 K CA 0.647 57.091 56.287 0.262 0.000 0.956 76 K CB 0.262 32.995 32.500 0.387 0.000 0.735 76 K HN 0.428 nan 8.250 nan 0.000 0.451 77 D N 1.645 122.028 120.400 -0.028 0.000 2.453 77 D HA -0.020 4.619 4.640 -0.001 0.000 0.223 77 D C 0.940 177.184 176.300 -0.095 0.000 1.183 77 D CA -0.009 53.748 54.000 -0.406 0.000 0.933 77 D CB 0.462 40.697 40.800 -0.941 0.000 1.038 77 D HN 0.149 nan 8.370 nan 0.000 0.513 78 L N 3.422 124.622 121.223 -0.038 0.000 2.349 78 L HA -0.157 4.182 4.340 -0.001 0.000 0.220 78 L C 2.048 178.762 176.870 -0.260 0.000 1.130 78 L CA 0.865 55.598 54.840 -0.177 0.000 0.791 78 L CB 0.060 42.034 42.059 -0.141 0.000 0.918 78 L HN 0.384 nan 8.230 nan 0.000 0.444 79 R N -0.456 119.927 120.500 -0.195 0.000 2.159 79 R HA -0.168 4.172 4.340 -0.001 0.000 0.237 79 R C 1.964 178.160 176.300 -0.172 0.000 1.131 79 R CA 1.027 57.019 56.100 -0.180 0.000 0.982 79 R CB -0.207 29.968 30.300 -0.209 0.000 0.868 79 R HN 0.398 nan 8.270 nan 0.000 0.453 80 L N 0.028 121.166 121.223 -0.141 0.000 2.552 80 L HA -0.007 4.332 4.340 -0.001 0.000 0.227 80 L C 2.477 179.319 176.870 -0.046 0.000 1.146 80 L CA 0.365 55.154 54.840 -0.086 0.000 0.858 80 L CB -0.308 41.749 42.059 -0.003 0.000 0.969 80 L HN 0.165 nan 8.230 nan 0.000 0.451 81 R N 1.156 121.548 120.500 -0.181 0.000 2.080 81 R HA -0.157 4.182 4.340 -0.001 0.000 0.236 81 R C -0.443 175.806 176.300 -0.085 0.000 1.137 81 R CA 1.746 57.701 56.100 -0.242 0.000 0.943 81 R CB -0.947 28.891 30.300 -0.769 0.000 0.846 81 R HN 0.209 nan 8.270 nan 0.000 0.431 82 P HA -0.134 nan 4.420 nan 0.000 0.217 82 P C 1.437 178.706 177.300 -0.052 0.000 1.150 82 P CA 0.854 63.956 63.100 0.003 0.000 0.832 82 P CB -0.057 31.709 31.700 0.109 0.000 0.787 83 V N -0.632 119.104 119.914 -0.296 0.000 2.358 83 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 83 V C 2.171 178.129 176.094 -0.227 0.000 1.047 83 V CA 1.547 63.510 62.300 -0.562 0.000 1.035 83 V CB -1.043 30.356 31.823 -0.707 0.000 0.658 83 V HN -0.037 nan 8.190 nan 0.000 0.452 84 L N -0.137 121.021 121.223 -0.107 0.000 2.046 84 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 84 L C 2.629 179.501 176.870 0.004 0.000 1.077 84 L CA 2.165 56.991 54.840 -0.023 0.000 0.747 84 L CB -0.622 41.484 42.059 0.078 0.000 0.896 84 L HN 0.395 nan 8.230 nan 0.000 0.432 85 E N -0.382 119.834 120.200 0.026 0.000 2.110 85 E HA -0.276 4.074 4.350 -0.001 0.000 0.193 85 E C 2.032 178.646 176.600 0.023 0.000 0.988 85 E CA 1.217 57.636 56.400 0.032 0.000 0.804 85 E CB -0.026 29.697 29.700 0.039 0.000 0.745 85 E HN 0.489 nan 8.360 nan 0.000 0.458 86 E N 0.424 120.639 120.200 0.026 0.000 2.028 86 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 86 E C 1.865 178.472 176.600 0.011 0.000 0.988 86 E CA 1.413 57.839 56.400 0.043 0.000 0.799 86 E CB 0.109 29.879 29.700 0.118 0.000 0.755 86 E HN 0.062 nan 8.360 nan 0.000 0.447 87 T N 1.197 115.738 114.554 -0.021 0.000 2.833 87 T HA -0.057 4.293 4.350 -0.001 0.000 0.269 87 T C 1.585 176.272 174.700 -0.021 0.000 1.054 87 T CA 0.919 63.001 62.100 -0.030 0.000 1.135 87 T CB -0.007 68.825 68.868 -0.060 0.000 0.869 87 T HN 0.171 nan 8.240 nan 0.000 0.466 88 L N 1.003 122.216 121.223 -0.017 0.000 2.628 88 L HA 0.277 4.616 4.340 -0.001 0.000 0.229 88 L C 1.094 177.958 176.870 -0.010 0.000 1.137 88 L CA -0.355 54.475 54.840 -0.017 0.000 0.909 88 L CB -0.051 41.996 42.059 -0.020 0.000 1.137 88 L HN 0.077 nan 8.230 nan 0.000 0.470 89 S N 0.731 116.429 115.700 -0.003 0.000 2.626 89 S HA 0.175 4.645 4.470 -0.001 0.000 0.303 89 S C 1.400 175.997 174.600 -0.005 0.000 1.256 89 S CA 1.016 59.215 58.200 -0.000 0.000 1.069 89 S CB 0.218 63.421 63.200 0.005 0.000 0.807 89 S HN 0.706 nan 8.310 nan 0.000 0.500 90 G N 3.389 112.185 108.800 -0.006 0.000 2.195 90 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.246 90 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.246 90 G C -0.093 174.799 174.900 -0.013 0.000 0.984 90 G CA 0.263 45.358 45.100 -0.008 0.000 0.633 90 G HN 0.811 nan 8.290 nan 0.000 0.525 91 L N 1.495 122.708 121.223 -0.017 0.000 2.316 91 L HA 0.450 4.789 4.340 -0.001 0.000 0.280 91 L C -2.251 174.601 176.870 -0.030 0.000 1.006 91 L CA -2.126 52.699 54.840 -0.026 0.000 0.836 91 L CB 1.842 43.882 42.059 -0.032 0.000 1.221 91 L HN -0.143 nan 8.230 nan 0.000 0.418 92 P HA 0.157 nan 4.420 nan 0.000 0.264 92 P C -0.767 176.503 177.300 -0.050 0.000 1.193 92 P CA 0.018 63.098 63.100 -0.034 0.000 0.763 92 P CB 1.294 32.975 31.700 -0.033 0.000 0.810 93 V N 3.281 123.166 119.914 -0.049 0.000 3.147 93 V HA 0.464 4.584 4.120 -0.001 0.000 0.299 93 V C -1.329 174.729 176.094 -0.060 0.000 1.302 93 V CA -1.015 61.244 62.300 -0.068 0.000 1.015 93 V CB 2.522 34.304 31.823 -0.069 0.000 1.086 93 V HN 0.452 nan 8.190 nan 0.000 0.437 94 R N 4.679 125.129 120.500 -0.082 0.000 2.265 94 R HA 0.677 5.016 4.340 -0.001 0.000 0.328 94 R C -1.587 174.659 176.300 -0.091 0.000 0.969 94 R CA -0.531 55.530 56.100 -0.066 0.000 0.832 94 R CB 0.952 31.213 30.300 -0.065 0.000 1.139 94 R HN 0.740 nan 8.270 nan 0.000 0.457 95 L N 5.110 126.289 121.223 -0.074 0.000 2.282 95 L HA 0.501 4.840 4.340 -0.001 0.000 0.288 95 L C -0.721 176.035 176.870 -0.191 0.000 1.033 95 L CA -1.101 53.630 54.840 -0.182 0.000 0.807 95 L CB 1.910 43.904 42.059 -0.109 0.000 1.209 95 L HN 0.363 nan 8.230 nan 0.000 0.423 96 V N 3.420 123.132 119.914 -0.337 0.000 2.444 96 V HA 0.373 4.492 4.120 -0.001 0.000 0.294 96 V C -0.645 175.220 176.094 -0.381 0.000 1.022 96 V CA -0.398 61.793 62.300 -0.182 0.000 0.850 96 V CB 1.685 33.493 31.823 -0.025 0.000 0.992 96 V HN 0.391 nan 8.190 nan 0.000 0.426 97 F N 4.112 124.087 119.950 0.041 0.000 2.303 97 F HA 0.660 5.187 4.527 -0.001 0.000 0.368 97 F C 0.314 176.149 175.800 0.058 0.000 1.105 97 F CA 0.011 58.035 58.000 0.038 0.000 1.153 97 F CB 0.838 39.849 39.000 0.018 0.000 1.362 97 F HN 0.489 nan 8.300 nan 0.000 0.511 98 Q N 1.413 121.308 119.800 0.159 0.000 2.527 98 Q HA 0.153 4.492 4.340 -0.001 0.000 0.280 98 Q C -1.734 174.350 176.000 0.140 0.000 0.977 98 Q CA -0.932 54.957 55.803 0.143 0.000 0.837 98 Q CB 2.278 31.094 28.738 0.131 0.000 1.454 98 Q HN 0.380 nan 8.270 nan 0.000 0.387 99 D N 1.305 121.789 120.400 0.140 0.000 2.434 99 D HA 0.129 4.769 4.640 -0.001 0.000 0.252 99 D C 0.607 176.993 176.300 0.144 0.000 1.185 99 D CA 0.820 54.902 54.000 0.136 0.000 0.886 99 D CB 1.448 42.314 40.800 0.110 0.000 1.148 99 D HN 0.651 nan 8.370 nan 0.000 0.483 100 A N 4.614 127.530 122.820 0.159 0.000 2.019 100 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 100 A C 2.295 180.102 177.584 0.371 0.000 1.164 100 A CA 0.767 52.964 52.037 0.266 0.000 0.644 100 A CB -0.359 18.804 19.000 0.271 0.000 0.805 100 A HN 0.745 nan 8.150 nan 0.000 0.449 101 L N -1.301 120.041 121.223 0.198 0.000 2.456 101 L HA -0.070 4.269 4.340 -0.001 0.000 0.224 101 L C 1.319 178.285 176.870 0.159 0.000 1.148 101 L CA 0.315 55.250 54.840 0.158 0.000 0.825 101 L CB -0.140 41.948 42.059 0.049 0.000 0.937 101 L HN 0.285 nan 8.230 nan 0.000 0.450 102 L N -2.169 119.136 121.223 0.136 0.000 2.766 102 L HA 0.144 4.484 4.340 -0.001 0.000 0.242 102 L C 0.355 177.221 176.870 -0.007 0.000 1.136 102 L CA -0.013 54.864 54.840 0.061 0.000 0.933 102 L CB -0.507 41.576 42.059 0.040 0.000 1.241 102 L HN 0.013 nan 8.230 nan 0.000 0.522 103 Y N 3.696 123.896 120.300 -0.167 0.000 2.497 103 Y HA 0.189 4.738 4.550 -0.001 0.000 0.334 103 Y C -1.586 173.959 175.900 -0.593 0.000 1.199 103 Y CA -1.907 55.897 58.100 -0.493 0.000 1.425 103 Y CB 0.688 38.601 38.460 -0.912 0.000 1.291 103 Y HN 0.010 nan 8.280 nan 0.000 0.562 104 P HA -0.015 nan 4.420 nan 0.000 0.237 104 P C -0.246 176.829 177.300 -0.375 0.000 1.788 104 P CA 0.346 63.117 63.100 -0.548 0.000 1.061 104 P CB -0.574 30.808 31.700 -0.530 0.000 1.967 105 W N 1.247 122.554 121.300 0.011 0.000 2.374 105 W HA -0.140 4.520 4.660 -0.001 0.000 0.288 105 W C 1.824 178.343 176.519 -0.001 0.000 1.218 105 W CA 0.619 57.999 57.345 0.058 0.000 1.245 105 W CB -0.659 28.839 29.460 0.063 0.000 1.126 105 W HN 0.211 nan 8.180 nan 0.000 0.545 106 E N 0.283 120.593 120.200 0.184 0.000 2.333 106 E HA -0.170 4.180 4.350 -0.001 0.000 0.198 106 E C 1.198 177.819 176.600 0.035 0.000 1.007 106 E CA 1.171 57.627 56.400 0.095 0.000 0.845 106 E CB -0.290 29.441 29.700 0.052 0.000 0.766 106 E HN 0.415 nan 8.360 nan 0.000 0.507 107 E N -0.012 120.184 120.200 -0.006 0.000 2.481 107 E HA 0.058 4.407 4.350 -0.001 0.000 0.198 107 E C 0.128 176.711 176.600 -0.028 0.000 1.027 107 E CA -0.110 56.269 56.400 -0.036 0.000 0.900 107 E CB 0.644 30.295 29.700 -0.083 0.000 0.993 107 E HN 0.125 nan 8.360 nan 0.000 0.482 108 V N -0.301 119.595 119.914 -0.030 0.000 2.963 108 V HA 0.202 4.321 4.120 -0.001 0.000 0.306 108 V C -2.453 173.622 176.094 -0.031 0.000 1.077 108 V CA -2.187 60.088 62.300 -0.041 0.000 1.124 108 V CB 0.149 31.810 31.823 -0.270 0.000 0.987 108 V HN -0.144 nan 8.190 nan 0.000 0.487 109 P HA 0.119 nan 4.420 nan 0.000 0.264 109 P C -0.514 176.754 177.300 -0.054 0.000 1.183 109 P CA 0.185 63.294 63.100 0.014 0.000 0.763 109 P CB 0.241 31.977 31.700 0.059 0.000 0.807 110 Q N 2.620 122.397 119.800 -0.038 0.000 2.286 110 Q HA 0.271 4.610 4.340 -0.001 0.000 0.290 110 Q C 1.254 177.233 176.000 -0.035 0.000 1.049 110 Q CA 1.865 57.642 55.803 -0.044 0.000 0.923 110 Q CB -0.716 28.015 28.738 -0.011 0.000 1.183 110 Q HN 0.779 nan 8.270 nan 0.000 0.383 111 G N 2.463 111.235 108.800 -0.047 0.000 2.157 111 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.239 111 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.239 111 G C 0.068 174.968 174.900 0.000 0.000 0.982 111 G CA 0.113 45.212 45.100 -0.003 0.000 0.650 111 G HN 0.692 nan 8.290 nan 0.000 0.527 112 S N -0.509 115.124 115.700 -0.112 0.000 2.584 112 S HA 0.627 5.096 4.470 -0.001 0.000 0.270 112 S C 0.265 174.949 174.600 0.139 0.000 1.346 112 S CA 0.117 58.293 58.200 -0.039 0.000 1.018 112 S CB 1.184 64.277 63.200 -0.178 0.000 0.899 112 S HN 0.449 nan 8.310 nan 0.000 0.542 113 L N 1.510 122.956 121.223 0.371 0.000 2.342 113 L HA 0.618 4.957 4.340 -0.001 0.000 0.271 113 L C -0.673 176.590 176.870 0.656 0.000 1.008 113 L CA -0.452 54.691 54.840 0.505 0.000 0.818 113 L CB 1.463 43.737 42.059 0.358 0.000 1.296 113 L HN 0.503 nan 8.230 nan 0.000 0.427 114 L N 3.130 124.648 121.223 0.493 0.000 2.307 114 L HA 0.805 5.145 4.340 -0.001 0.000 0.284 114 L C -1.140 175.867 176.870 0.228 0.000 1.023 114 L CA -0.220 54.787 54.840 0.279 0.000 0.810 114 L CB 1.603 43.601 42.059 -0.102 0.000 1.231 114 L HN 0.319 nan 8.230 nan 0.000 0.423 115 V N 4.677 124.717 119.914 0.210 0.000 2.524 115 V HA 0.938 5.058 4.120 -0.001 0.000 0.297 115 V C -0.412 175.774 176.094 0.153 0.000 1.035 115 V CA -0.113 62.299 62.300 0.188 0.000 0.867 115 V CB 1.079 33.021 31.823 0.199 0.000 1.004 115 V HN 1.020 nan 8.190 nan 0.000 0.426 116 A N 3.511 126.429 122.820 0.163 0.000 2.566 116 A HA 0.706 5.026 4.320 -0.001 0.000 0.297 116 A C -0.973 176.710 177.584 0.164 0.000 1.059 116 A CA -0.663 51.456 52.037 0.137 0.000 0.691 116 A CB 1.608 20.657 19.000 0.082 0.000 1.282 116 A HN 0.708 nan 8.150 nan 0.000 0.401 117 N N 2.266 121.060 118.700 0.157 0.000 2.663 117 N HA 0.352 5.091 4.740 -0.001 0.000 0.250 117 N C -0.682 174.901 175.510 0.122 0.000 1.129 117 N CA -0.037 53.123 53.050 0.184 0.000 0.995 117 N CB -0.420 38.209 38.487 0.237 0.000 1.324 117 N HN 0.571 nan 8.380 nan 0.000 0.512 118 L N 3.393 124.667 121.223 0.086 0.000 2.426 118 L HA 0.356 4.696 4.340 -0.001 0.000 0.271 118 L C -1.604 175.254 176.870 -0.021 0.000 1.169 118 L CA -1.756 53.080 54.840 -0.006 0.000 0.836 118 L CB 0.407 42.415 42.059 -0.084 0.000 1.112 118 L HN 0.362 nan 8.230 nan 0.000 0.465 119 P HA -0.036 nan 4.420 nan 0.000 0.268 119 P C 0.032 177.241 177.300 -0.152 0.000 1.204 119 P CA -0.138 62.922 63.100 -0.067 0.000 0.768 119 P CB 0.279 31.886 31.700 -0.156 0.000 0.842 120 Y N 2.954 123.227 120.300 -0.045 0.000 2.207 120 Y HA -0.280 4.269 4.550 -0.001 0.000 0.287 120 Y C 2.098 177.968 175.900 -0.050 0.000 1.156 120 Y CA 1.746 59.816 58.100 -0.049 0.000 1.182 120 Y CB -1.377 37.063 38.460 -0.033 0.000 0.979 120 Y HN 0.505 nan 8.280 nan 0.000 0.521 121 H N 1.041 119.417 119.070 -1.156 0.000 2.548 121 H HA 0.063 4.618 4.556 -0.001 0.000 0.268 121 H C 1.581 176.665 175.328 -0.407 0.000 0.975 121 H CA 1.213 56.708 56.048 -0.921 0.000 1.195 121 H CB -0.434 28.691 29.762 -1.061 0.000 1.397 121 H HN 0.714 nan 8.280 nan 0.000 0.572 122 I N -2.920 117.204 120.570 -0.743 0.000 4.139 122 I HA 0.478 4.647 4.170 -0.001 0.000 0.335 122 I C 2.166 178.075 176.117 -0.346 0.000 1.327 122 I CA 0.149 61.165 61.300 -0.473 0.000 1.112 122 I CB 0.188 37.906 38.000 -0.469 0.000 1.058 122 I HN 0.054 nan 8.210 nan 0.000 0.396 123 A N 2.149 124.778 122.820 -0.318 0.000 1.873 123 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 123 A C 2.309 179.704 177.584 -0.315 0.000 1.193 123 A CA 2.961 54.814 52.037 -0.306 0.000 0.629 123 A CB -1.351 17.529 19.000 -0.200 0.000 0.826 123 A HN 0.509 nan 8.150 nan 0.000 0.447 124 T N 0.239 114.659 114.554 -0.224 0.000 2.668 124 T HA -0.067 4.282 4.350 -0.001 0.000 0.262 124 T C -0.128 174.438 174.700 -0.224 0.000 1.045 124 T CA 1.679 63.660 62.100 -0.198 0.000 1.152 124 T CB -1.115 67.676 68.868 -0.129 0.000 0.864 124 T HN 0.501 nan 8.240 nan 0.000 0.419 125 P HA -0.031 nan 4.420 nan 0.000 0.217 125 P C 1.770 178.921 177.300 -0.247 0.000 1.150 125 P CA 0.838 63.822 63.100 -0.192 0.000 0.832 125 P CB -0.154 31.457 31.700 -0.149 0.000 0.787 126 L N 0.195 121.237 121.223 -0.302 0.000 1.994 126 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 126 L C 2.533 179.087 176.870 -0.526 0.000 1.071 126 L CA 1.750 56.349 54.840 -0.401 0.000 0.745 126 L CB -1.272 40.533 42.059 -0.423 0.000 0.892 126 L HN -0.247 nan 8.230 nan 0.000 0.431 127 V N -0.586 119.001 119.914 -0.546 0.000 2.332 127 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 127 V C 2.488 178.318 176.094 -0.440 0.000 1.055 127 V CA 2.261 64.202 62.300 -0.597 0.000 1.038 127 V CB -1.078 30.340 31.823 -0.675 0.000 0.651 127 V HN 0.581 nan 8.190 nan 0.000 0.450 128 T N -0.545 113.803 114.554 -0.342 0.000 2.708 128 T HA -0.245 4.105 4.350 -0.001 0.000 0.266 128 T C 2.049 176.569 174.700 -0.300 0.000 1.037 128 T CA 1.900 63.833 62.100 -0.278 0.000 1.146 128 T CB -0.260 68.473 68.868 -0.224 0.000 0.865 128 T HN 0.421 nan 8.240 nan 0.000 0.435 129 R N 0.548 120.870 120.500 -0.296 0.000 2.083 129 R HA -0.012 4.328 4.340 -0.001 0.000 0.237 129 R C 2.401 178.521 176.300 -0.300 0.000 1.137 129 R CA 1.228 57.176 56.100 -0.253 0.000 0.951 129 R CB -0.429 29.748 30.300 -0.206 0.000 0.851 129 R HN 0.356 nan 8.270 nan 0.000 0.434 130 L N 0.589 121.523 121.223 -0.481 0.000 2.083 130 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 130 L C 2.462 179.107 176.870 -0.375 0.000 1.083 130 L CA 1.110 55.624 54.840 -0.544 0.000 0.752 130 L CB -0.412 41.026 42.059 -1.036 0.000 0.899 130 L HN 0.318 nan 8.230 nan 0.000 0.433 131 L N -0.273 120.692 121.223 -0.430 0.000 2.046 131 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 131 L C 2.590 179.034 176.870 -0.710 0.000 1.077 131 L CA 1.414 55.960 54.840 -0.491 0.000 0.747 131 L CB -0.444 41.333 42.059 -0.470 0.000 0.896 131 L HN 0.230 nan 8.230 nan 0.000 0.432 132 K N -0.486 119.583 120.400 -0.553 0.000 2.283 132 K HA -0.140 4.179 4.320 -0.001 0.000 0.202 132 K C 2.089 178.603 176.600 -0.144 0.000 1.048 132 K CA 1.716 57.785 56.287 -0.364 0.000 0.948 132 K CB -0.231 32.162 32.500 -0.179 0.000 0.742 132 K HN 0.499 nan 8.250 nan 0.000 0.458 133 T N -2.291 112.211 114.554 -0.087 0.000 2.867 133 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 133 T C 1.683 176.411 174.700 0.047 0.000 1.057 133 T CA 1.175 63.295 62.100 0.033 0.000 1.136 133 T CB -0.400 68.554 68.868 0.144 0.000 0.874 133 T HN 0.367 nan 8.240 nan 0.000 0.466 134 G N 1.509 110.328 108.800 0.033 0.000 2.168 134 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.263 134 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.263 134 G C 1.100 176.050 174.900 0.084 0.000 0.977 134 G CA 0.422 45.562 45.100 0.065 0.000 0.659 134 G HN 0.514 nan 8.290 nan 0.000 0.533 135 R N -0.927 119.636 120.500 0.105 0.000 2.276 135 R HA 0.258 4.597 4.340 -0.001 0.000 0.196 135 R C 0.509 176.748 176.300 -0.101 0.000 0.961 135 R CA 0.139 56.226 56.100 -0.022 0.000 1.024 135 R CB -0.034 30.191 30.300 -0.125 0.000 0.940 135 R HN 0.434 nan 8.270 nan 0.000 0.480 136 F N -0.297 119.663 119.950 0.018 0.000 2.404 136 F HA 0.281 4.807 4.527 -0.001 0.000 0.339 136 F C 1.475 177.302 175.800 0.046 0.000 1.105 136 F CA -0.480 57.545 58.000 0.041 0.000 1.087 136 F CB 1.437 40.443 39.000 0.010 0.000 1.143 136 F HN -0.096 nan 8.300 nan 0.000 0.491 137 A N 3.557 126.495 122.820 0.196 0.000 1.968 137 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 137 A C 0.896 178.575 177.584 0.158 0.000 1.169 137 A CA 0.982 53.106 52.037 0.145 0.000 0.638 137 A CB -0.031 19.034 19.000 0.108 0.000 0.812 137 A HN 0.732 nan 8.150 nan 0.000 0.446 138 R N -1.788 118.845 120.500 0.222 0.000 2.604 138 R HA 0.517 4.856 4.340 -0.001 0.000 0.261 138 R C -2.457 173.963 176.300 0.200 0.000 1.080 138 R CA -0.627 55.574 56.100 0.168 0.000 0.917 138 R CB 0.811 31.186 30.300 0.126 0.000 1.252 138 R HN 0.143 nan 8.270 nan 0.000 0.456 139 L N 3.527 124.829 121.223 0.131 0.000 2.349 139 L HA 0.572 4.912 4.340 -0.001 0.000 0.278 139 L C -0.976 175.992 176.870 0.163 0.000 0.996 139 L CA -0.711 54.221 54.840 0.153 0.000 0.825 139 L CB 2.148 44.271 42.059 0.107 0.000 1.243 139 L HN 0.267 nan 8.230 nan 0.000 0.412 140 V N 4.592 124.612 119.914 0.177 0.000 2.443 140 V HA 0.693 4.813 4.120 -0.001 0.000 0.293 140 V C -0.795 175.358 176.094 0.097 0.000 1.021 140 V CA -0.513 61.788 62.300 0.001 0.000 0.848 140 V CB 1.216 33.065 31.823 0.043 0.000 0.998 140 V HN 0.593 nan 8.190 nan 0.000 0.424 141 F N 3.093 123.018 119.950 -0.042 0.000 2.678 141 F HA 0.751 5.278 4.527 -0.001 0.000 0.308 141 F C -1.425 174.351 175.800 -0.041 0.000 1.118 141 F CA -1.377 56.600 58.000 -0.037 0.000 0.959 141 F CB 1.321 40.274 39.000 -0.077 0.000 1.305 141 F HN 0.202 nan 8.300 nan 0.000 0.443 142 L N 3.583 124.931 121.223 0.208 0.000 2.292 142 L HA 0.795 5.135 4.340 -0.001 0.000 0.284 142 L C -0.237 176.765 176.870 0.220 0.000 1.065 142 L CA -1.070 53.862 54.840 0.153 0.000 0.806 142 L CB 1.472 43.657 42.059 0.210 0.000 1.175 142 L HN 0.732 nan 8.230 nan 0.000 0.431 143 V N 0.101 120.108 119.914 0.155 0.000 3.130 143 V HA 0.441 4.560 4.120 -0.001 0.000 0.310 143 V C -0.500 175.637 176.094 0.072 0.000 1.158 143 V CA -1.219 61.161 62.300 0.133 0.000 1.029 143 V CB 1.633 33.574 31.823 0.197 0.000 1.057 143 V HN 0.732 nan 8.190 nan 0.000 0.436 144 Q N 0.904 120.736 119.800 0.053 0.000 2.386 144 Q HA 0.085 4.424 4.340 -0.001 0.000 0.282 144 Q C 1.034 177.073 176.000 0.065 0.000 1.050 144 Q CA 0.279 56.108 55.803 0.043 0.000 0.918 144 Q CB 0.872 29.628 28.738 0.030 0.000 1.266 144 Q HN 0.801 nan 8.270 nan 0.000 0.423 145 K N 2.503 122.957 120.400 0.090 0.000 2.059 145 K HA -0.304 4.015 4.320 -0.001 0.000 0.212 145 K C 1.730 178.359 176.600 0.048 0.000 1.050 145 K CA 2.112 58.449 56.287 0.083 0.000 0.927 145 K CB 0.035 32.600 32.500 0.109 0.000 0.714 145 K HN 0.714 nan 8.250 nan 0.000 0.447 146 E N 0.062 120.288 120.200 0.042 0.000 2.118 146 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 146 E C 1.879 178.496 176.600 0.028 0.000 0.992 146 E CA 1.344 57.761 56.400 0.029 0.000 0.804 146 E CB 0.114 29.829 29.700 0.024 0.000 0.741 146 E HN 0.184 nan 8.360 nan 0.000 0.458 147 V N 1.254 121.189 119.914 0.035 0.000 2.295 147 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 147 V C 2.505 178.625 176.094 0.043 0.000 1.049 147 V CA 1.764 64.085 62.300 0.035 0.000 1.024 147 V CB -0.836 31.014 31.823 0.044 0.000 0.648 147 V HN 0.447 nan 8.190 nan 0.000 0.447 148 A N -0.303 122.545 122.820 0.047 0.000 1.917 148 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 148 A C 2.156 179.751 177.584 0.018 0.000 1.182 148 A CA 2.198 54.250 52.037 0.025 0.000 0.633 148 A CB -0.560 18.439 19.000 -0.001 0.000 0.819 148 A HN 0.642 nan 8.150 nan 0.000 0.448 149 E N -0.676 119.537 120.200 0.022 0.000 2.085 149 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 149 E C 2.349 178.969 176.600 0.033 0.000 0.994 149 E CA 1.295 57.711 56.400 0.025 0.000 0.801 149 E CB -0.183 29.530 29.700 0.023 0.000 0.743 149 E HN 0.565 nan 8.360 nan 0.000 0.453 150 R N 0.106 120.620 120.500 0.022 0.000 2.081 150 R HA -0.061 4.278 4.340 -0.001 0.000 0.235 150 R C 2.295 178.598 176.300 0.006 0.000 1.131 150 R CA 1.361 57.463 56.100 0.004 0.000 0.960 150 R CB -0.191 30.094 30.300 -0.024 0.000 0.856 150 R HN 0.213 nan 8.270 nan 0.000 0.436 151 M N -0.063 119.549 119.600 0.020 0.000 2.476 151 M HA -0.057 4.422 4.480 -0.001 0.000 0.262 151 M C 1.191 177.515 176.300 0.041 0.000 1.079 151 M CA 1.358 56.676 55.300 0.031 0.000 1.104 151 M CB 0.197 32.836 32.600 0.064 0.000 1.409 151 M HN 0.194 nan 8.290 nan 0.000 0.467 152 T N -3.246 111.335 114.554 0.044 0.000 3.145 152 T HA 0.543 4.892 4.350 -0.001 0.000 0.281 152 T C 0.451 175.199 174.700 0.080 0.000 1.003 152 T CA -0.366 61.765 62.100 0.051 0.000 0.901 152 T CB 0.029 68.909 68.868 0.021 0.000 1.112 152 T HN 0.161 nan 8.240 nan 0.000 0.535 153 A N 2.160 125.051 122.820 0.118 0.000 2.406 153 A HA 0.626 4.945 4.320 -0.001 0.000 0.243 153 A C 0.446 178.158 177.584 0.213 0.000 1.082 153 A CA -0.491 51.647 52.037 0.169 0.000 0.786 153 A CB 0.380 19.518 19.000 0.231 0.000 1.029 153 A HN 0.367 nan 8.150 nan 0.000 0.495 154 R N 0.637 121.195 120.500 0.097 0.000 2.536 154 R HA 0.428 4.767 4.340 -0.001 0.000 0.279 154 R C -2.730 173.351 176.300 -0.365 0.000 1.001 154 R CA -2.190 53.883 56.100 -0.045 0.000 1.027 154 R CB 0.136 30.403 30.300 -0.054 0.000 1.096 154 R HN 0.424 nan 8.270 nan 0.000 0.502 155 P HA -0.033 nan 4.420 nan 0.000 0.267 155 P C -0.503 176.503 177.300 -0.489 0.000 1.201 155 P CA 0.388 62.757 63.100 -1.219 0.000 0.775 155 P CB 0.321 31.631 31.700 -0.650 0.000 0.854 156 K N -2.169 118.056 120.400 -0.292 0.000 3.192 156 K HA -0.129 4.190 4.320 -0.001 0.000 0.278 156 K C 0.011 176.594 176.600 -0.028 0.000 1.164 156 K CA 1.069 57.309 56.287 -0.078 0.000 0.816 156 K CB -2.487 29.963 32.500 -0.084 0.000 1.256 156 K HN 0.756 nan 8.250 nan 0.000 0.497 157 T N -4.265 110.297 114.554 0.012 0.000 2.916 157 T HA 0.494 4.844 4.350 -0.001 0.000 0.292 157 T C -2.083 172.683 174.700 0.109 0.000 1.055 157 T CA -2.027 60.102 62.100 0.049 0.000 1.009 157 T CB 2.217 71.106 68.868 0.033 0.000 1.118 157 T HN -0.337 nan 8.240 nan 0.000 0.497 158 P HA -0.073 nan 4.420 nan 0.000 0.216 158 P C 1.346 178.703 177.300 0.094 0.000 1.154 158 P CA 1.650 64.797 63.100 0.077 0.000 0.865 158 P CB -0.212 31.517 31.700 0.047 0.000 0.789 159 A N -3.243 119.635 122.820 0.098 0.000 2.251 159 A HA 0.005 4.324 4.320 -0.001 0.000 0.209 159 A C 0.617 178.263 177.584 0.102 0.000 1.187 159 A CA -0.224 51.860 52.037 0.079 0.000 0.823 159 A CB -1.147 17.888 19.000 0.058 0.000 0.846 159 A HN 0.119 nan 8.150 nan 0.000 0.486 160 Y N 0.665 120.977 120.300 0.020 0.000 2.425 160 Y HA 0.409 4.958 4.550 -0.001 0.000 0.331 160 Y C 0.818 176.684 175.900 -0.056 0.000 1.157 160 Y CA 0.879 58.988 58.100 0.015 0.000 1.372 160 Y CB 0.308 38.819 38.460 0.085 0.000 1.253 160 Y HN 0.299 nan 8.280 nan 0.000 0.536 161 G N 2.580 110.930 108.800 -0.751 0.000 2.428 161 G HA2 0.171 4.131 3.960 -0.001 0.000 0.305 161 G HA3 0.171 4.131 3.960 -0.001 0.000 0.305 161 G C -0.215 174.017 174.900 -1.113 0.000 1.260 161 G CA -0.220 44.235 45.100 -1.075 0.000 0.853 161 G HN 0.505 nan 8.290 nan 0.000 0.480 162 V N 0.343 119.652 119.914 -1.009 0.000 2.282 162 V HA -0.157 3.963 4.120 -0.001 0.000 0.249 162 V C 2.866 178.781 176.094 -0.298 0.000 1.057 162 V CA 2.449 64.413 62.300 -0.561 0.000 1.032 162 V CB -0.713 30.919 31.823 -0.318 0.000 0.645 162 V HN 0.546 nan 8.190 nan 0.000 0.447 163 L N 0.309 121.372 121.223 -0.267 0.000 2.012 163 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 163 L C 2.515 179.304 176.870 -0.135 0.000 1.073 163 L CA 2.697 57.438 54.840 -0.166 0.000 0.748 163 L CB -1.165 40.813 42.059 -0.135 0.000 0.891 163 L HN 0.436 nan 8.230 nan 0.000 0.431 164 T N -0.198 114.232 114.554 -0.206 0.000 2.665 164 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 164 T C 1.966 176.626 174.700 -0.067 0.000 1.035 164 T CA 2.114 64.130 62.100 -0.140 0.000 1.151 164 T CB -0.505 68.211 68.868 -0.253 0.000 0.862 164 T HN 0.329 nan 8.240 nan 0.000 0.438 165 L N 0.323 121.465 121.223 -0.134 0.000 2.109 165 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 165 L C 2.808 179.853 176.870 0.292 0.000 1.086 165 L CA 0.862 55.728 54.840 0.043 0.000 0.760 165 L CB -0.360 41.630 42.059 -0.115 0.000 0.910 165 L HN 0.102 nan 8.230 nan 0.000 0.437 166 R N 0.252 120.880 120.500 0.213 0.000 2.073 166 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 166 R C 2.008 178.374 176.300 0.110 0.000 1.134 166 R CA 1.886 57.984 56.100 -0.004 0.000 0.952 166 R CB -0.958 29.218 30.300 -0.207 0.000 0.850 166 R HN 0.098 nan 8.270 nan 0.000 0.433 167 V N 1.035 120.999 119.914 0.083 0.000 2.261 167 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 167 V C 2.426 178.601 176.094 0.134 0.000 1.047 167 V CA 2.040 64.403 62.300 0.104 0.000 1.015 167 V CB -1.104 30.758 31.823 0.064 0.000 0.642 167 V HN 0.573 nan 8.190 nan 0.000 0.446 168 A N -0.393 122.508 122.820 0.134 0.000 1.940 168 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 168 A C 2.104 179.767 177.584 0.132 0.000 1.176 168 A CA 2.383 54.500 52.037 0.132 0.000 0.631 168 A CB -0.900 18.191 19.000 0.151 0.000 0.814 168 A HN 0.795 nan 8.150 nan 0.000 0.446 169 H N -1.202 117.910 119.070 0.069 0.000 2.387 169 H HA -0.141 4.414 4.556 -0.001 0.000 0.299 169 H C 1.852 177.103 175.328 -0.128 0.000 1.090 169 H CA 2.236 58.276 56.048 -0.015 0.000 1.332 169 H CB -0.131 29.660 29.762 0.047 0.000 1.386 169 H HN 0.610 nan 8.280 nan 0.000 0.516 170 H N -1.105 117.960 119.070 -0.009 0.000 2.582 170 H HA 0.520 5.075 4.556 -0.001 0.000 0.269 170 H C 0.271 175.577 175.328 -0.037 0.000 0.962 170 H CA 0.772 56.776 56.048 -0.073 0.000 1.230 170 H CB 0.528 30.285 29.762 -0.008 0.000 1.445 170 H HN 0.413 nan 8.280 nan 0.000 0.528 171 A N 0.808 123.691 122.820 0.106 0.000 2.612 171 A HA 0.452 4.771 4.320 -0.001 0.000 0.293 171 A C -0.616 177.004 177.584 0.061 0.000 1.075 171 A CA -0.502 51.583 52.037 0.081 0.000 0.680 171 A CB 1.147 20.201 19.000 0.089 0.000 1.279 171 A HN 0.018 nan 8.150 nan 0.000 0.411 172 V N -0.470 119.472 119.914 0.047 0.000 2.649 172 V HA 0.838 4.957 4.120 -0.001 0.000 0.292 172 V C 0.246 176.359 176.094 0.031 0.000 1.055 172 V CA 0.239 62.561 62.300 0.038 0.000 1.023 172 V CB 0.874 32.714 31.823 0.028 0.000 0.992 172 V HN 2.145 nan 8.190 nan 0.000 0.480 173 A N 4.004 126.839 122.820 0.026 0.000 2.371 173 A HA 0.863 5.183 4.320 -0.001 0.000 0.311 173 A C -0.489 177.090 177.584 -0.009 0.000 1.068 173 A CA -0.765 51.278 52.037 0.010 0.000 0.744 173 A CB 1.389 20.406 19.000 0.028 0.000 1.239 173 A HN 0.976 nan 8.150 nan 0.000 0.435 174 E N 0.692 120.865 120.200 -0.045 0.000 2.292 174 E HA 0.413 4.763 4.350 -0.001 0.000 0.272 174 E C -0.928 175.613 176.600 -0.098 0.000 0.881 174 E CA -0.725 55.644 56.400 -0.052 0.000 0.754 174 E CB 2.698 32.369 29.700 -0.048 0.000 1.201 174 E HN 0.600 nan 8.360 nan 0.000 0.425 175 R N 3.819 124.274 120.500 -0.075 0.000 2.215 175 R HA 0.281 4.620 4.340 -0.001 0.000 0.336 175 R C 0.254 176.504 176.300 -0.084 0.000 0.996 175 R CA -0.073 55.964 56.100 -0.105 0.000 0.847 175 R CB 0.371 30.635 30.300 -0.059 0.000 1.127 175 R HN 0.643 nan 8.270 nan 0.000 0.465 176 L N 4.822 125.948 121.223 -0.160 0.000 2.168 176 L HA 0.247 4.587 4.340 -0.001 0.000 0.203 176 L C 0.022 176.968 176.870 0.126 0.000 1.078 176 L CA 0.538 55.348 54.840 -0.049 0.000 0.780 176 L CB -0.001 42.013 42.059 -0.076 0.000 0.939 176 L HN 0.555 nan 8.230 nan 0.000 0.451 177 F N -3.824 116.152 119.950 0.043 0.000 2.770 177 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 177 F C -1.702 174.173 175.800 0.124 0.000 1.154 177 F CA -1.590 56.462 58.000 0.086 0.000 0.923 177 F CB 0.631 39.696 39.000 0.108 0.000 1.301 177 F HN -0.332 nan 8.300 nan 0.000 0.449 178 D N 1.469 122.136 120.400 0.446 0.000 2.228 178 D HA 0.676 5.315 4.640 -0.001 0.000 0.247 178 D C -1.102 175.534 176.300 0.560 0.000 0.995 178 D CA -0.133 54.123 54.000 0.427 0.000 0.903 178 D CB 2.394 43.438 40.800 0.406 0.000 1.205 178 D HN 0.453 nan 8.370 nan 0.000 0.459 179 L N 2.322 123.793 121.223 0.414 0.000 2.385 179 L HA 0.394 4.734 4.340 -0.001 0.000 0.273 179 L C -2.340 174.396 176.870 -0.224 0.000 0.990 179 L CA -1.654 53.220 54.840 0.057 0.000 0.821 179 L CB 1.996 44.013 42.059 -0.070 0.000 1.279 179 L HN 0.096 nan 8.230 nan 0.000 0.412 180 P HA 0.252 nan 4.420 nan 0.000 0.274 180 P C -2.348 174.565 177.300 -0.644 0.000 1.237 180 P CA -1.665 60.533 63.100 -1.503 0.000 0.793 180 P CB 0.473 31.486 31.700 -1.145 0.000 0.977 181 P HA -0.161 nan 4.420 nan 0.000 0.217 181 P C 1.598 178.896 177.300 -0.002 0.000 1.148 181 P CA 2.071 65.089 63.100 -0.137 0.000 0.828 181 P CB -0.575 31.030 31.700 -0.157 0.000 0.783 182 G N -0.284 108.440 108.800 -0.127 0.000 2.535 182 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.218 182 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.218 182 G C 1.414 176.258 174.900 -0.093 0.000 1.122 182 G CA 0.611 45.674 45.100 -0.062 0.000 0.769 182 G HN 0.355 nan 8.290 nan 0.000 0.549 183 A N -0.552 122.123 122.820 -0.243 0.000 2.235 183 A HA 0.536 4.855 4.320 -0.001 0.000 0.208 183 A C 0.140 177.338 177.584 -0.643 0.000 1.172 183 A CA 0.083 51.819 52.037 -0.501 0.000 0.786 183 A CB -0.131 18.343 19.000 -0.877 0.000 0.804 183 A HN 0.210 nan 8.150 nan 0.000 0.479 184 F N -2.603 117.340 119.950 -0.012 0.000 2.577 184 F HA 0.629 5.156 4.527 -0.000 0.000 0.318 184 F C -0.630 175.254 175.800 0.140 0.000 1.065 184 F CA -1.329 56.701 58.000 0.050 0.000 0.929 184 F CB 1.588 40.573 39.000 -0.025 0.000 1.237 184 F HN 0.018 nan 8.300 nan 0.000 0.468 185 F N 4.728 124.822 119.950 0.240 0.000 2.518 185 F HA 0.619 5.145 4.527 -0.001 0.000 0.323 185 F C -2.579 173.310 175.800 0.148 0.000 1.129 185 F CA -2.829 55.277 58.000 0.176 0.000 0.920 185 F CB 1.745 40.845 39.000 0.167 0.000 1.160 185 F HN 0.138 nan 8.300 nan 0.000 0.440 186 P HA 0.191 nan 4.420 nan 0.000 0.270 186 P C -2.855 174.300 177.300 -0.241 0.000 1.223 186 P CA -1.400 61.177 63.100 -0.871 0.000 0.785 186 P CB -0.010 31.263 31.700 -0.711 0.000 0.923 187 P HA 0.225 nan 4.420 nan 0.000 0.276 187 P C -2.104 175.138 177.300 -0.096 0.000 1.230 187 P CA -1.414 61.683 63.100 -0.005 0.000 0.776 187 P CB -0.833 30.883 31.700 0.027 0.000 0.888 188 P HA 0.171 nan 4.420 nan 0.000 0.275 188 P C 0.332 177.556 177.300 -0.126 0.000 1.266 188 P CA -0.203 62.779 63.100 -0.196 0.000 0.793 188 P CB 1.203 32.719 31.700 -0.306 0.000 1.074 189 K N -0.642 119.684 120.400 -0.123 0.000 2.418 189 K HA 0.111 4.430 4.320 -0.001 0.000 0.195 189 K C 0.686 177.282 176.600 -0.007 0.000 1.035 189 K CA 0.439 56.688 56.287 -0.062 0.000 1.003 189 K CB -0.026 32.431 32.500 -0.072 0.000 0.793 189 K HN 0.377 nan 8.250 nan 0.000 0.494 190 V N -3.193 116.710 119.914 -0.018 0.000 3.074 190 V HA 0.470 4.590 4.120 -0.001 0.000 0.314 190 V C -0.840 175.333 176.094 0.132 0.000 1.117 190 V CA -1.434 60.922 62.300 0.094 0.000 1.014 190 V CB 0.952 32.808 31.823 0.056 0.000 1.057 190 V HN 0.005 nan 8.190 nan 0.000 0.438 191 W N 1.010 122.310 121.300 0.001 0.000 2.150 191 W HA 0.635 5.294 4.660 -0.001 0.000 0.341 191 W C 0.782 177.315 176.519 0.024 0.000 1.276 191 W CA 0.469 57.837 57.345 0.039 0.000 1.238 191 W CB 0.587 30.077 29.460 0.049 0.000 1.128 191 W HN 0.749 nan 8.180 nan 0.000 0.581 192 S N 0.506 116.368 115.700 0.271 0.000 2.704 192 S HA 0.755 5.224 4.470 -0.001 0.000 0.305 192 S C -0.775 173.949 174.600 0.207 0.000 1.107 192 S CA -0.782 57.531 58.200 0.187 0.000 0.993 192 S CB 1.674 64.991 63.200 0.195 0.000 1.110 192 S HN 0.299 nan 8.310 nan 0.000 0.534 193 S N 0.905 116.663 115.700 0.096 0.000 2.549 193 S HA 0.507 4.976 4.470 -0.001 0.000 0.280 193 S C -1.486 173.010 174.600 -0.173 0.000 1.109 193 S CA -0.600 57.592 58.200 -0.013 0.000 0.905 193 S CB 1.477 64.665 63.200 -0.020 0.000 1.081 193 S HN 0.514 nan 8.310 nan 0.000 0.477 194 L N 3.594 124.542 121.223 -0.458 0.000 2.281 194 L HA 0.589 4.928 4.340 -0.001 0.000 0.285 194 L C -1.002 175.550 176.870 -0.530 0.000 1.074 194 L CA 0.025 54.506 54.840 -0.598 0.000 0.817 194 L CB 0.584 41.971 42.059 -1.121 0.000 1.168 194 L HN 0.460 nan 8.230 nan 0.000 0.434 195 V N 6.028 125.575 119.914 -0.612 0.000 2.513 195 V HA 0.567 4.687 4.120 -0.001 0.000 0.299 195 V C -0.111 175.564 176.094 -0.699 0.000 1.035 195 V CA -0.768 61.137 62.300 -0.658 0.000 0.889 195 V CB 1.733 33.070 31.823 -0.810 0.000 0.988 195 V HN 0.776 nan 8.190 nan 0.000 0.440 196 R N 4.534 124.803 120.500 -0.386 0.000 2.439 196 R HA 0.690 5.030 4.340 -0.001 0.000 0.310 196 R C -1.698 174.523 176.300 -0.132 0.000 0.955 196 R CA -0.579 55.378 56.100 -0.238 0.000 0.853 196 R CB 1.112 31.336 30.300 -0.127 0.000 1.171 196 R HN 0.719 nan 8.270 nan 0.000 0.449 197 L N 3.636 124.828 121.223 -0.052 0.000 2.322 197 L HA 0.486 4.825 4.340 -0.001 0.000 0.281 197 L C -0.426 176.471 176.870 0.045 0.000 1.014 197 L CA -0.854 54.002 54.840 0.027 0.000 0.815 197 L CB 2.295 44.413 42.059 0.098 0.000 1.247 197 L HN 0.662 nan 8.230 nan 0.000 0.421 198 T N 2.837 117.417 114.554 0.043 0.000 2.963 198 T HA 0.327 4.677 4.350 -0.001 0.000 0.343 198 T C -2.494 172.242 174.700 0.060 0.000 1.146 198 T CA -1.370 60.762 62.100 0.052 0.000 1.016 198 T CB 1.224 70.114 68.868 0.036 0.000 1.046 198 T HN 0.242 nan 8.240 nan 0.000 0.496 199 P HA 0.085 nan 4.420 nan 0.000 0.267 199 P C 1.175 178.514 177.300 0.064 0.000 1.200 199 P CA -0.111 63.038 63.100 0.080 0.000 0.772 199 P CB 0.522 32.282 31.700 0.100 0.000 0.855 200 T N -1.211 113.374 114.554 0.052 0.000 3.065 200 T HA 0.244 4.593 4.350 -0.001 0.000 0.252 200 T C 1.365 176.086 174.700 0.036 0.000 1.099 200 T CA 0.604 62.723 62.100 0.032 0.000 1.063 200 T CB -0.604 68.268 68.868 0.006 0.000 0.948 200 T HN 0.615 nan 8.240 nan 0.000 0.506 201 G N 1.365 110.198 108.800 0.055 0.000 2.213 201 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.236 201 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.236 201 G C 0.404 175.343 174.900 0.065 0.000 0.991 201 G CA -0.169 44.966 45.100 0.059 0.000 0.629 201 G HN 1.218 nan 8.290 nan 0.000 0.517 202 A N 0.815 123.659 122.820 0.040 0.000 2.567 202 A HA 0.555 4.874 4.320 -0.001 0.000 0.240 202 A C 0.918 178.596 177.584 0.156 0.000 1.053 202 A CA 0.625 52.665 52.037 0.005 0.000 0.755 202 A CB 0.077 18.946 19.000 -0.217 0.000 0.978 202 A HN 0.898 nan 8.150 nan 0.000 0.507 203 L N 1.130 122.455 121.223 0.171 0.000 2.569 203 L HA 0.309 4.649 4.340 -0.001 0.000 0.247 203 L C 0.699 177.823 176.870 0.424 0.000 1.135 203 L CA -1.016 53.985 54.840 0.268 0.000 0.812 203 L CB 0.251 42.406 42.059 0.159 0.000 1.431 203 L HN 0.740 nan 8.230 nan 0.000 0.499 204 D N 0.168 120.796 120.400 0.380 0.000 2.449 204 D HA -0.049 4.590 4.640 -0.001 0.000 0.236 204 D C -0.741 175.689 176.300 0.215 0.000 1.149 204 D CA 0.285 54.458 54.000 0.289 0.000 0.878 204 D CB 0.555 41.438 40.800 0.139 0.000 1.198 204 D HN 0.368 nan 8.370 nan 0.000 0.446 205 D N 3.202 123.668 120.400 0.109 0.000 2.432 205 D HA 0.259 4.898 4.640 -0.001 0.000 0.265 205 D C -2.032 174.335 176.300 0.112 0.000 1.160 205 D CA -2.074 51.983 54.000 0.094 0.000 0.911 205 D CB 1.429 42.259 40.800 0.050 0.000 1.052 205 D HN 0.098 nan 8.370 nan 0.000 0.508 206 P HA -0.050 nan 4.420 nan 0.000 0.215 206 P C 1.435 178.790 177.300 0.092 0.000 1.153 206 P CA 1.097 64.254 63.100 0.096 0.000 0.853 206 P CB 0.293 32.031 31.700 0.064 0.000 0.788 207 G N -0.088 108.752 108.800 0.067 0.000 2.442 207 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.219 207 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.219 207 G C 1.467 176.383 174.900 0.028 0.000 1.141 207 G CA 0.604 45.739 45.100 0.059 0.000 0.763 207 G HN 0.230 nan 8.290 nan 0.000 0.554 208 L N -0.620 120.586 121.223 -0.029 0.000 2.056 208 L HA 0.224 4.564 4.340 -0.001 0.000 0.207 208 L C 2.383 179.029 176.870 -0.374 0.000 1.078 208 L CA 1.486 56.208 54.840 -0.196 0.000 0.749 208 L CB -0.505 41.387 42.059 -0.278 0.000 0.901 208 L HN 0.192 nan 8.230 nan 0.000 0.433 209 F N -0.501 119.369 119.950 -0.134 0.000 2.456 209 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 209 F C 2.477 178.239 175.800 -0.064 0.000 1.104 209 F CA 0.654 58.571 58.000 -0.138 0.000 1.435 209 F CB -0.309 38.596 39.000 -0.157 0.000 1.078 209 F HN -0.019 nan 8.300 nan 0.000 0.546 210 R N -0.205 120.349 120.500 0.089 0.000 2.081 210 R HA -0.182 4.157 4.340 -0.001 0.000 0.235 210 R C 2.131 178.508 176.300 0.127 0.000 1.131 210 R CA 1.412 57.578 56.100 0.109 0.000 0.960 210 R CB -0.818 29.554 30.300 0.119 0.000 0.856 210 R HN 0.250 nan 8.270 nan 0.000 0.436 211 L N 0.725 121.987 121.223 0.066 0.000 1.994 211 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 211 L C 2.128 178.916 176.870 -0.137 0.000 1.071 211 L CA 1.619 56.435 54.840 -0.040 0.000 0.745 211 L CB -0.463 41.539 42.059 -0.095 0.000 0.892 211 L HN -0.100 nan 8.230 nan 0.000 0.431 212 V N 0.023 119.741 119.914 -0.325 0.000 2.295 212 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 212 V C 2.671 178.727 176.094 -0.064 0.000 1.049 212 V CA 1.935 63.946 62.300 -0.482 0.000 1.024 212 V CB -0.735 30.615 31.823 -0.787 0.000 0.648 212 V HN 0.482 nan 8.190 nan 0.000 0.447 213 E N 0.376 120.581 120.200 0.008 0.000 2.058 213 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 213 E C 2.375 179.043 176.600 0.113 0.000 0.997 213 E CA 1.612 58.065 56.400 0.088 0.000 0.801 213 E CB -0.491 29.258 29.700 0.083 0.000 0.746 213 E HN 0.584 nan 8.360 nan 0.000 0.450 214 A N 1.527 124.409 122.820 0.103 0.000 1.933 214 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 214 A C 2.431 180.056 177.584 0.067 0.000 1.175 214 A CA 1.933 54.044 52.037 0.125 0.000 0.628 214 A CB -0.513 18.637 19.000 0.250 0.000 0.814 214 A HN 0.273 nan 8.150 nan 0.000 0.444 215 A N -1.334 121.501 122.820 0.024 0.000 1.933 215 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 215 A C 1.720 179.188 177.584 -0.193 0.000 1.175 215 A CA 1.427 53.424 52.037 -0.067 0.000 0.628 215 A CB -0.615 18.398 19.000 0.021 0.000 0.814 215 A HN 0.501 nan 8.150 nan 0.000 0.444 216 F N -0.376 119.581 119.950 0.011 0.000 2.727 216 F HA 0.226 4.752 4.527 -0.001 0.000 0.302 216 F C 2.255 178.064 175.800 0.015 0.000 1.097 216 F CA 0.120 58.129 58.000 0.015 0.000 1.330 216 F CB -0.119 38.868 39.000 -0.021 0.000 1.084 216 F HN 0.259 nan 8.300 nan 0.000 0.578 217 G N 0.125 109.010 108.800 0.143 0.000 2.453 217 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.215 217 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.215 217 G C 0.712 175.657 174.900 0.075 0.000 1.201 217 G CA 0.453 45.613 45.100 0.100 0.000 0.784 217 G HN -0.004 nan 8.290 nan 0.000 0.545 218 K N 1.335 121.767 120.400 0.052 0.000 2.206 218 K HA 0.366 4.686 4.320 -0.001 0.000 0.268 218 K C 1.222 177.839 176.600 0.029 0.000 1.111 218 K CA -0.407 55.901 56.287 0.036 0.000 0.955 218 K CB 1.111 33.626 32.500 0.024 0.000 1.406 218 K HN 0.027 nan 8.250 nan 0.000 0.427 219 R N 1.292 121.820 120.500 0.048 0.000 2.148 219 R HA -0.016 4.323 4.340 -0.001 0.000 0.227 219 R C 0.827 177.146 176.300 0.032 0.000 1.103 219 R CA 0.909 57.042 56.100 0.055 0.000 0.983 219 R CB 0.109 30.454 30.300 0.076 0.000 0.874 219 R HN 0.394 nan 8.270 nan 0.000 0.451 220 R N 0.799 121.313 120.500 0.024 0.000 2.310 220 R HA 0.125 4.464 4.340 -0.001 0.000 0.202 220 R C 0.185 176.488 176.300 0.005 0.000 0.933 220 R CA 0.284 56.394 56.100 0.015 0.000 1.054 220 R CB 0.356 30.665 30.300 0.016 0.000 0.985 220 R HN 0.090 nan 8.270 nan 0.000 0.489 221 K N 1.087 121.486 120.400 -0.002 0.000 2.156 221 K HA 0.177 4.496 4.320 -0.001 0.000 0.250 221 K C 0.284 176.866 176.600 -0.029 0.000 0.955 221 K CA -0.412 55.868 56.287 -0.012 0.000 0.855 221 K CB 1.732 34.227 32.500 -0.008 0.000 1.101 221 K HN -0.069 nan 8.250 nan 0.000 0.434 222 T N -0.991 113.544 114.554 -0.032 0.000 2.802 222 T HA 0.004 4.354 4.350 -0.001 0.000 0.305 222 T C 1.336 175.998 174.700 -0.064 0.000 1.053 222 T CA -0.575 61.496 62.100 -0.048 0.000 1.058 222 T CB 0.491 69.334 68.868 -0.042 0.000 0.988 222 T HN 0.518 nan 8.240 nan 0.000 0.539 223 L N 1.592 122.761 121.223 -0.090 0.000 2.042 223 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 223 L C 2.327 179.148 176.870 -0.082 0.000 1.076 223 L CA 1.727 56.503 54.840 -0.108 0.000 0.749 223 L CB -1.216 40.755 42.059 -0.147 0.000 0.893 223 L HN 0.797 nan 8.230 nan 0.000 0.432 224 L N 0.099 121.280 121.223 -0.069 0.000 2.013 224 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 224 L C 2.192 179.049 176.870 -0.023 0.000 1.073 224 L CA 2.089 56.901 54.840 -0.047 0.000 0.753 224 L CB -0.988 41.048 42.059 -0.039 0.000 0.890 224 L HN 0.410 nan 8.230 nan 0.000 0.432 225 N N -0.222 118.466 118.700 -0.020 0.000 2.270 225 N HA -0.037 4.703 4.740 -0.001 0.000 0.181 225 N C 1.796 177.309 175.510 0.005 0.000 1.016 225 N CA 1.284 54.331 53.050 -0.004 0.000 0.870 225 N CB -0.386 38.097 38.487 -0.006 0.000 0.979 225 N HN 0.546 nan 8.380 nan 0.000 0.431 226 A N 1.324 124.139 122.820 -0.008 0.000 1.873 226 A HA -0.030 4.290 4.320 -0.001 0.000 0.215 226 A C 2.324 179.929 177.584 0.035 0.000 1.186 226 A CA 0.882 52.920 52.037 0.003 0.000 0.616 226 A CB -0.692 18.290 19.000 -0.029 0.000 0.823 226 A HN 0.185 nan 8.150 nan 0.000 0.442 227 L N -0.871 120.362 121.223 0.017 0.000 2.093 227 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 227 L C 3.089 180.071 176.870 0.187 0.000 1.085 227 L CA 0.919 55.802 54.840 0.072 0.000 0.755 227 L CB -0.593 41.399 42.059 -0.111 0.000 0.904 227 L HN 0.443 nan 8.230 nan 0.000 0.435 228 A N 0.306 123.186 122.820 0.101 0.000 1.902 228 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 228 A C 2.541 180.175 177.584 0.083 0.000 1.181 228 A CA 1.741 53.835 52.037 0.096 0.000 0.623 228 A CB -0.664 18.366 19.000 0.051 0.000 0.818 228 A HN 0.396 nan 8.150 nan 0.000 0.443 229 A N -0.343 122.518 122.820 0.067 0.000 1.972 229 A HA 0.187 4.506 4.320 -0.001 0.000 0.219 229 A C 2.271 179.891 177.584 0.060 0.000 1.169 229 A CA 1.844 53.912 52.037 0.051 0.000 0.635 229 A CB -0.741 18.284 19.000 0.040 0.000 0.810 229 A HN 1.118 nan 8.150 nan 0.000 0.446 230 A N -2.182 120.700 122.820 0.104 0.000 2.238 230 A HA 0.420 4.739 4.320 -0.001 0.000 0.208 230 A C 1.703 179.296 177.584 0.015 0.000 1.177 230 A CA 1.253 53.351 52.037 0.101 0.000 0.804 230 A CB -0.694 18.426 19.000 0.200 0.000 0.823 230 A HN 1.799 nan 8.150 nan 0.000 0.482 231 G N -2.534 106.275 108.800 0.015 0.000 2.211 231 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.201 231 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.201 231 G C -0.034 174.797 174.900 -0.117 0.000 0.997 231 G CA -0.118 44.933 45.100 -0.081 0.000 0.652 231 G HN 0.355 nan 8.290 nan 0.000 0.500 232 Y N 1.822 122.124 120.300 0.004 0.000 2.465 232 Y HA 0.426 4.976 4.550 -0.001 0.000 0.331 232 Y C -1.678 174.222 175.900 0.000 0.000 1.102 232 Y CA -1.506 56.596 58.100 0.003 0.000 1.358 232 Y CB 0.481 38.944 38.460 0.005 0.000 1.213 232 Y HN -0.002 nan 8.280 nan 0.000 0.525 233 P HA -0.012 nan 4.420 nan 0.000 0.263 233 P C 0.427 177.769 177.300 0.071 0.000 1.195 233 P CA -0.052 63.090 63.100 0.070 0.000 0.762 233 P CB 0.819 32.549 31.700 0.049 0.000 0.799 234 K N 3.661 124.089 120.400 0.046 0.000 2.097 234 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 234 K C 1.768 178.380 176.600 0.020 0.000 1.050 234 K CA 1.423 57.730 56.287 0.033 0.000 0.938 234 K CB -0.375 32.138 32.500 0.022 0.000 0.718 234 K HN 0.451 nan 8.250 nan 0.000 0.442 235 A N 1.379 124.210 122.820 0.019 0.000 1.933 235 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 235 A C 2.068 179.659 177.584 0.012 0.000 1.175 235 A CA 1.037 53.081 52.037 0.012 0.000 0.628 235 A CB -0.371 18.636 19.000 0.010 0.000 0.814 235 A HN 0.172 nan 8.150 nan 0.000 0.444 236 R N -0.325 120.189 120.500 0.024 0.000 2.062 236 R HA -0.072 4.268 4.340 -0.001 0.000 0.231 236 R C 2.182 178.491 176.300 0.015 0.000 1.136 236 R CA 1.550 57.666 56.100 0.026 0.000 0.948 236 R CB -1.209 29.120 30.300 0.048 0.000 0.845 236 R HN 0.425 nan 8.270 nan 0.000 0.430 237 V N 1.521 121.447 119.914 0.019 0.000 2.332 237 V HA -0.230 3.890 4.120 -0.001 0.000 0.248 237 V C 2.253 178.331 176.094 -0.026 0.000 1.055 237 V CA 1.789 64.081 62.300 -0.013 0.000 1.038 237 V CB -0.502 31.311 31.823 -0.016 0.000 0.651 237 V HN 0.368 nan 8.190 nan 0.000 0.450 238 E N -0.056 120.135 120.200 -0.015 0.000 2.051 238 E HA -0.281 4.068 4.350 -0.001 0.000 0.192 238 E C 2.294 178.880 176.600 -0.022 0.000 0.991 238 E CA 1.514 57.902 56.400 -0.021 0.000 0.799 238 E CB -0.118 29.574 29.700 -0.013 0.000 0.748 238 E HN 0.623 nan 8.360 nan 0.000 0.449 239 E N 1.027 121.218 120.200 -0.014 0.000 2.072 239 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 239 E C 1.776 178.364 176.600 -0.019 0.000 0.985 239 E CA 1.413 57.804 56.400 -0.014 0.000 0.801 239 E CB -0.198 29.498 29.700 -0.006 0.000 0.750 239 E HN 0.213 nan 8.360 nan 0.000 0.452 240 A N 0.423 123.230 122.820 -0.022 0.000 1.898 240 A HA -0.073 4.246 4.320 -0.001 0.000 0.216 240 A C 2.320 179.877 177.584 -0.046 0.000 1.181 240 A CA 1.365 53.384 52.037 -0.030 0.000 0.620 240 A CB -0.681 18.301 19.000 -0.030 0.000 0.819 240 A HN 0.335 nan 8.150 nan 0.000 0.442 241 L N -1.144 120.046 121.223 -0.054 0.000 2.056 241 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 241 L C 2.775 179.614 176.870 -0.053 0.000 1.078 241 L CA 1.516 56.316 54.840 -0.066 0.000 0.749 241 L CB -0.498 41.516 42.059 -0.074 0.000 0.901 241 L HN 0.414 nan 8.230 nan 0.000 0.433 242 R N 0.533 121.009 120.500 -0.040 0.000 2.081 242 R HA -0.177 4.162 4.340 -0.001 0.000 0.235 242 R C 2.218 178.500 176.300 -0.030 0.000 1.131 242 R CA 1.547 57.628 56.100 -0.033 0.000 0.960 242 R CB -0.189 30.096 30.300 -0.025 0.000 0.856 242 R HN 0.360 nan 8.270 nan 0.000 0.436 243 A N 0.371 123.174 122.820 -0.029 0.000 2.066 243 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 243 A C 1.827 179.394 177.584 -0.029 0.000 1.157 243 A CA 0.680 52.703 52.037 -0.024 0.000 0.670 243 A CB -0.040 18.949 19.000 -0.020 0.000 0.804 243 A HN 0.318 nan 8.150 nan 0.000 0.453 244 L N -1.068 120.132 121.223 -0.038 0.000 2.653 244 L HA 0.235 4.575 4.340 -0.001 0.000 0.231 244 L C 1.527 178.369 176.870 -0.048 0.000 1.153 244 L CA 0.424 55.237 54.840 -0.045 0.000 0.933 244 L CB -0.043 41.981 42.059 -0.059 0.000 1.175 244 L HN 0.531 nan 8.230 nan 0.000 0.473 245 G N 0.674 109.449 108.800 -0.042 0.000 2.153 245 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.252 245 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.252 245 G C 0.195 175.065 174.900 -0.049 0.000 0.994 245 G CA 0.065 45.140 45.100 -0.041 0.000 0.698 245 G HN 0.263 nan 8.290 nan 0.000 0.521 246 L N 0.710 121.897 121.223 -0.060 0.000 2.375 246 L HA 0.457 4.796 4.340 -0.001 0.000 0.271 246 L C -1.545 175.287 176.870 -0.063 0.000 1.107 246 L CA -2.173 52.624 54.840 -0.072 0.000 0.806 246 L CB 0.924 42.925 42.059 -0.098 0.000 1.146 246 L HN -0.087 nan 8.230 nan 0.000 0.447 247 P HA 0.103 nan 4.420 nan 0.000 0.271 247 P C -2.025 175.243 177.300 -0.054 0.000 1.218 247 P CA -1.102 61.967 63.100 -0.053 0.000 0.780 247 P CB 0.119 31.788 31.700 -0.052 0.000 0.901 248 P HA -0.110 nan 4.420 nan 0.000 0.215 248 P C 0.517 177.791 177.300 -0.044 0.000 1.153 248 P CA 1.570 64.645 63.100 -0.041 0.000 0.853 248 P CB 0.249 31.930 31.700 -0.031 0.000 0.788 249 R N -0.205 120.270 120.500 -0.042 0.000 2.586 249 R HA 0.265 4.604 4.340 -0.001 0.000 0.306 249 R C 0.291 176.560 176.300 -0.051 0.000 1.079 249 R CA -0.457 55.618 56.100 -0.042 0.000 1.083 249 R CB 0.001 30.282 30.300 -0.032 0.000 1.306 249 R HN 0.052 nan 8.270 nan 0.000 0.567 250 V N 1.737 121.611 119.914 -0.066 0.000 2.901 250 V HA -0.022 4.098 4.120 -0.001 0.000 0.307 250 V C 0.456 176.496 176.094 -0.090 0.000 1.084 250 V CA 0.402 62.654 62.300 -0.080 0.000 1.184 250 V CB 0.462 32.222 31.823 -0.104 0.000 0.941 250 V HN 0.339 nan 8.190 nan 0.000 0.493 251 R N 4.250 124.699 120.500 -0.084 0.000 2.536 251 R HA 0.565 4.904 4.340 -0.001 0.000 0.279 251 R C 1.263 177.485 176.300 -0.131 0.000 1.001 251 R CA -0.080 55.965 56.100 -0.092 0.000 1.027 251 R CB 1.185 31.455 30.300 -0.050 0.000 1.096 251 R HN 0.857 nan 8.270 nan 0.000 0.502 252 A N 2.104 124.793 122.820 -0.218 0.000 1.917 252 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 252 A C 1.695 179.216 177.584 -0.104 0.000 1.182 252 A CA 1.916 53.742 52.037 -0.352 0.000 0.633 252 A CB -0.466 17.953 19.000 -0.969 0.000 0.819 252 A HN 0.874 nan 8.150 nan 0.000 0.448 253 E N 0.451 120.684 120.200 0.055 0.000 2.478 253 E HA -0.161 4.188 4.350 -0.001 0.000 0.198 253 E C 1.029 177.772 176.600 0.237 0.000 1.046 253 E CA 1.149 57.836 56.400 0.478 0.000 0.870 253 E CB -0.412 29.570 29.700 0.469 0.000 0.818 253 E HN 0.792 nan 8.360 nan 0.000 0.527 254 E N 0.295 120.534 120.200 0.065 0.000 2.435 254 E HA 0.071 4.421 4.350 -0.001 0.000 0.195 254 E C -0.188 176.373 176.600 -0.065 0.000 1.029 254 E CA -0.071 56.306 56.400 -0.038 0.000 0.865 254 E CB 0.228 29.889 29.700 -0.065 0.000 0.833 254 E HN 0.121 nan 8.360 nan 0.000 0.510 255 L N 2.674 123.882 121.223 -0.024 0.000 2.275 255 L HA 0.127 4.466 4.340 -0.001 0.000 0.288 255 L C 0.177 177.148 176.870 0.169 0.000 1.046 255 L CA -0.555 54.205 54.840 -0.133 0.000 0.805 255 L CB 1.000 42.636 42.059 -0.704 0.000 1.193 255 L HN -0.029 nan 8.230 nan 0.000 0.426 256 D N 1.848 122.312 120.400 0.107 0.000 2.433 256 D HA 0.039 4.678 4.640 -0.001 0.000 0.255 256 D C 1.148 177.637 176.300 0.315 0.000 1.226 256 D CA -0.566 53.578 54.000 0.241 0.000 1.015 256 D CB 0.532 41.396 40.800 0.107 0.000 1.091 256 D HN 0.287 nan 8.370 nan 0.000 0.527 257 L N -0.167 121.233 121.223 0.294 0.000 2.013 257 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 257 L C 2.190 179.168 176.870 0.181 0.000 1.073 257 L CA 2.178 57.168 54.840 0.250 0.000 0.753 257 L CB -1.112 41.059 42.059 0.186 0.000 0.890 257 L HN 0.635 nan 8.230 nan 0.000 0.432 258 E N -0.354 119.917 120.200 0.118 0.000 2.085 258 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 258 E C 2.086 178.710 176.600 0.040 0.000 0.994 258 E CA 1.658 58.099 56.400 0.069 0.000 0.801 258 E CB -0.398 29.328 29.700 0.044 0.000 0.743 258 E HN 0.588 nan 8.360 nan 0.000 0.453 259 A N -0.554 122.271 122.820 0.008 0.000 1.898 259 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 259 A C 2.063 179.572 177.584 -0.124 0.000 1.181 259 A CA 1.302 53.283 52.037 -0.093 0.000 0.620 259 A CB -0.864 18.028 19.000 -0.180 0.000 0.819 259 A HN 0.346 nan 8.150 nan 0.000 0.442 260 F N 0.089 120.024 119.950 -0.025 0.000 2.134 260 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 260 F C 2.537 178.288 175.800 -0.083 0.000 1.097 260 F CA 1.634 59.593 58.000 -0.069 0.000 1.264 260 F CB -0.359 38.587 39.000 -0.090 0.000 1.001 260 F HN 0.122 nan 8.300 nan 0.000 0.479 261 R N -0.163 120.415 120.500 0.131 0.000 2.083 261 R HA -0.158 4.181 4.340 -0.001 0.000 0.237 261 R C 2.300 178.620 176.300 0.035 0.000 1.137 261 R CA 1.649 57.786 56.100 0.063 0.000 0.951 261 R CB -0.383 29.956 30.300 0.065 0.000 0.851 261 R HN 0.242 nan 8.270 nan 0.000 0.434 262 R N 0.228 120.737 120.500 0.016 0.000 2.092 262 R HA -0.118 4.222 4.340 -0.001 0.000 0.231 262 R C 2.286 178.574 176.300 -0.020 0.000 1.119 262 R CA 1.000 57.097 56.100 -0.006 0.000 0.970 262 R CB -0.441 29.846 30.300 -0.021 0.000 0.864 262 R HN 0.116 nan 8.270 nan 0.000 0.440 263 L N 1.368 122.567 121.223 -0.039 0.000 2.046 263 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 263 L C 2.414 179.268 176.870 -0.026 0.000 1.077 263 L CA 1.741 56.547 54.840 -0.057 0.000 0.747 263 L CB -0.521 41.471 42.059 -0.112 0.000 0.896 263 L HN 0.021 nan 8.230 nan 0.000 0.432 264 R N 0.288 120.790 120.500 0.003 0.000 2.083 264 R HA -0.200 4.140 4.340 -0.001 0.000 0.237 264 R C 2.098 178.412 176.300 0.023 0.000 1.137 264 R CA 2.194 58.303 56.100 0.014 0.000 0.951 264 R CB -0.454 29.856 30.300 0.018 0.000 0.851 264 R HN 0.589 nan 8.270 nan 0.000 0.434 265 E N -1.170 119.041 120.200 0.018 0.000 2.110 265 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 265 E C 1.873 178.483 176.600 0.016 0.000 0.988 265 E CA 1.115 57.527 56.400 0.020 0.000 0.804 265 E CB -0.293 29.417 29.700 0.017 0.000 0.745 265 E HN 0.577 nan 8.360 nan 0.000 0.458 266 G N 1.109 109.912 108.800 0.005 0.000 2.422 266 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 266 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 266 G C 1.538 176.445 174.900 0.013 0.000 1.146 266 G CA 0.363 45.463 45.100 0.001 0.000 0.769 266 G HN 0.102 nan 8.290 nan 0.000 0.547 267 L N -0.151 121.086 121.223 0.023 0.000 2.313 267 L HA 0.168 4.507 4.340 -0.001 0.000 0.214 267 L C 1.483 178.395 176.870 0.069 0.000 1.119 267 L CA 0.380 55.254 54.840 0.057 0.000 0.809 267 L CB -0.123 41.988 42.059 0.086 0.000 0.933 267 L HN 0.279 nan 8.230 nan 0.000 0.449 268 E N 0.000 120.233 120.200 0.055 0.000 2.725 268 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 268 E CA 0.000 56.429 56.400 0.048 0.000 0.976 268 E CB 0.000 29.729 29.700 0.048 0.000 0.812 268 E HN 0.000 nan 8.360 nan 0.000 0.440