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 2iob_1_B DATA FIRST_RESID 13 DATA SEQUENCE GTLLGYAPGG VAIYSSDYSS LDPQEYEDDA VFRSYIDDEY MGHKWQCVEF DATA SEQUENCE ARRFLFLNYG VVFTDVGMAW EIFSLRFLRE VVNDNILPLQ AFPNGSPRAP DATA SEQUENCE VAGALLIWDK GGEFKDTGHV AIITQLHGNK VRIAEQNVIH SPLPQGQQWT DATA SEQUENCE RELEMVVENG CYTLKDTFDD TTILGWMIQT EDTEYSLPQP EIAGELLKIS DATA SEQUENCE GARLENKGQF DGKWLDEKDP LQNAYVQANG QVINQDPYHY YTITESAEQE DATA SEQUENCE LIKATNELHL MYLHATDKVL KDDNLLALFD IPKILWPRLR LSWQRRRHHM DATA SEQUENCE ITGRMDFCMD ERGLKVYEYN ADSASCHTEA GLILERWAEQ GYKGNGFNPA DATA SEQUENCE EGLINELAGA WKHSRARPFV HIMQDKDIEE NYHAQFMEQA LHQAGFETRI DATA SEQUENCE LRGLDELGWD AAGQLIDGEG RLVNCVWKTW AWETAFDQIR EVSDREFAAV DATA SEQUENCE PIRTGHPQNE VRLIDVLLRP EVLVFEPLWT VIPGNKAILP ILWSLFPHHR DATA SEQUENCE YLLDTDFTVN DELVKTGYAV KPIXXXXXXX IDLVXXXXXX XXXXXXXXXX DATA SEQUENCE XKNIYQQLWC LPKVDGKYIQ VCTFTVGGNY GGTCLRGDES LVIKKESDIE DATA SEQUENCE PLIVVK 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 4.068 3.960 0.180 0.000 0.244 13 G C 0.000 175.007 174.900 0.179 0.000 0.946 13 G CA 0.000 45.268 45.100 0.280 0.000 0.502 14 T N 0.309 114.947 114.554 0.140 0.000 2.861 14 T HA 0.513 4.971 4.350 0.180 0.000 0.287 14 T C -0.747 173.957 174.700 0.007 0.000 1.003 14 T CA -0.503 61.645 62.100 0.080 0.000 0.977 14 T CB 1.977 70.871 68.868 0.043 0.000 0.996 14 T HN 0.675 nan 8.240 nan 0.000 0.448 15 L N 3.959 125.138 121.223 -0.073 0.000 2.325 15 L HA 0.352 4.800 4.340 0.180 0.000 0.284 15 L C 0.581 177.272 176.870 -0.299 0.000 1.089 15 L CA -0.038 54.590 54.840 -0.353 0.000 0.836 15 L CB -0.301 41.562 42.059 -0.326 0.000 1.184 15 L HN 0.719 nan 8.230 nan 0.000 0.444 16 L N 4.985 125.989 121.223 -0.364 0.000 2.477 16 L HA 0.473 4.921 4.340 0.180 0.000 0.220 16 L C 1.137 177.844 176.870 -0.271 0.000 1.106 16 L CA 0.412 55.094 54.840 -0.263 0.000 0.851 16 L CB -0.678 41.231 42.059 -0.250 0.000 0.994 16 L HN 0.875 nan 8.230 nan 0.000 0.462 17 G N -1.268 107.300 108.800 -0.386 0.000 2.332 17 G HA2 0.109 4.177 3.960 0.180 0.000 0.265 17 G HA3 0.109 4.177 3.960 0.180 0.000 0.265 17 G C -2.074 172.557 174.900 -0.448 0.000 1.329 17 G CA -0.778 44.158 45.100 -0.273 0.000 0.949 17 G HN -0.158 nan 8.290 nan 0.000 0.476 18 Y N 0.095 120.323 120.300 -0.119 0.000 2.470 18 Y HA 0.724 5.383 4.550 0.182 0.000 0.341 18 Y C 0.683 176.612 175.900 0.049 0.000 1.021 18 Y CA 0.011 58.088 58.100 -0.038 0.000 1.025 18 Y CB 2.148 40.588 38.460 -0.033 0.000 1.266 18 Y HN 1.017 nan 8.280 nan 0.000 0.448 19 A N 3.453 126.471 122.820 0.329 0.000 2.257 19 A HA 0.729 5.157 4.320 0.180 0.000 0.289 19 A C -2.686 175.137 177.584 0.399 0.000 1.095 19 A CA -1.881 50.401 52.037 0.409 0.000 0.836 19 A CB -0.033 19.376 19.000 0.683 0.000 1.111 19 A HN 0.476 nan 8.150 nan 0.000 0.497 20 P HA 0.271 nan 4.420 nan 0.000 0.266 20 P C 0.792 178.164 177.300 0.120 0.000 1.195 20 P CA 2.002 65.253 63.100 0.251 0.000 0.768 20 P CB 0.531 32.388 31.700 0.262 0.000 0.838 21 G N 1.807 110.613 108.800 0.010 0.000 2.159 21 G HA2 -0.024 4.044 3.960 0.180 0.000 0.227 21 G HA3 -0.024 4.044 3.960 0.180 0.000 0.227 21 G C 0.688 175.541 174.900 -0.079 0.000 0.986 21 G CA 0.250 45.285 45.100 -0.109 0.000 0.651 21 G HN 1.035 nan 8.290 nan 0.000 0.523 22 G N -1.892 106.910 108.800 0.004 0.000 2.225 22 G HA2 0.058 4.126 3.960 0.180 0.000 0.264 22 G HA3 0.058 4.126 3.960 0.180 0.000 0.264 22 G C 0.199 175.228 174.900 0.215 0.000 1.060 22 G CA 0.479 45.597 45.100 0.031 0.000 0.833 22 G HN 1.629 nan 8.290 nan 0.000 0.498 23 V N 0.777 120.846 119.914 0.259 0.000 2.364 23 V HA 0.699 4.927 4.120 0.180 0.000 0.272 23 V C 0.996 177.257 176.094 0.278 0.000 1.036 23 V CA -0.390 62.061 62.300 0.251 0.000 0.880 23 V CB 1.184 33.121 31.823 0.190 0.000 0.991 23 V HN 1.143 nan 8.190 nan 0.000 0.460 24 A N 6.924 129.768 122.820 0.040 0.000 2.488 24 A HA 0.565 4.993 4.320 0.180 0.000 0.249 24 A C -0.155 177.178 177.584 -0.418 0.000 1.083 24 A CA 0.023 51.715 52.037 -0.575 0.000 0.768 24 A CB -0.124 18.402 19.000 -0.789 0.000 1.017 24 A HN 0.790 nan 8.150 nan 0.000 0.496 25 I N 2.659 122.837 120.570 -0.653 0.000 2.339 25 I HA 0.353 4.631 4.170 0.180 0.000 0.290 25 I C -0.888 174.788 176.117 -0.734 0.000 0.994 25 I CA -0.270 60.706 61.300 -0.541 0.000 1.191 25 I CB 0.811 38.511 38.000 -0.499 0.000 1.343 25 I HN 0.635 nan 8.210 nan 0.000 0.458 26 Y N 3.076 123.082 120.300 -0.489 0.000 2.528 26 Y HA 0.443 5.105 4.550 0.186 0.000 0.335 26 Y C 0.677 176.417 175.900 -0.268 0.000 1.093 26 Y CA -0.771 56.983 58.100 -0.576 0.000 1.134 26 Y CB 1.929 39.556 38.460 -1.389 0.000 1.253 26 Y HN 0.540 nan 8.280 nan 0.000 0.478 27 S N -0.204 115.543 115.700 0.077 0.000 2.508 27 S HA 0.348 4.926 4.470 0.180 0.000 0.284 27 S C -0.157 174.656 174.600 0.355 0.000 1.192 27 S CA -0.755 57.632 58.200 0.311 0.000 1.070 27 S CB 1.466 64.893 63.200 0.378 0.000 1.004 27 S HN 0.557 nan 8.310 nan 0.000 0.493 28 S N 2.255 118.235 115.700 0.467 0.000 3.208 28 S HA 0.140 4.718 4.470 0.180 0.000 0.195 28 S C -0.024 174.445 174.600 -0.219 0.000 1.394 28 S CA -0.799 57.458 58.200 0.094 0.000 1.127 28 S CB -0.818 62.454 63.200 0.120 0.000 1.282 28 S HN 0.797 nan 8.310 nan 0.000 0.513 29 D N 2.176 122.464 120.400 -0.187 0.000 2.619 29 D HA -0.022 4.726 4.640 0.180 0.000 0.224 29 D C 0.500 176.764 176.300 -0.060 0.000 1.133 29 D CA -0.452 53.429 54.000 -0.198 0.000 1.017 29 D CB -0.233 40.481 40.800 -0.144 0.000 1.077 29 D HN 0.493 nan 8.370 nan 0.000 0.503 30 Y N 1.325 121.667 120.300 0.071 0.000 2.365 30 Y HA -0.340 4.325 4.550 0.192 0.000 0.287 30 Y C 2.879 178.845 175.900 0.110 0.000 1.162 30 Y CA 1.216 59.394 58.100 0.130 0.000 1.260 30 Y CB -0.267 38.290 38.460 0.162 0.000 0.976 30 Y HN 0.387 nan 8.280 nan 0.000 0.548 31 S N 0.046 115.856 115.700 0.183 0.000 2.380 31 S HA -0.344 4.234 4.470 0.180 0.000 0.229 31 S C 2.016 176.678 174.600 0.103 0.000 1.050 31 S CA 1.621 59.887 58.200 0.110 0.000 1.100 31 S CB -1.402 61.825 63.200 0.046 0.000 0.984 31 S HN 0.548 nan 8.310 nan 0.000 0.434 32 S N 1.166 116.917 115.700 0.084 0.000 2.776 32 S HA 0.173 4.751 4.470 0.180 0.000 0.242 32 S C 0.129 174.789 174.600 0.101 0.000 0.977 32 S CA -0.168 58.077 58.200 0.075 0.000 0.985 32 S CB -0.929 62.304 63.200 0.056 0.000 0.782 32 S HN 0.337 nan 8.310 nan 0.000 0.542 33 L N 2.297 123.609 121.223 0.148 0.000 2.330 33 L HA 0.566 5.014 4.340 0.180 0.000 0.271 33 L C -0.148 176.820 176.870 0.163 0.000 1.013 33 L CA -0.531 54.419 54.840 0.182 0.000 0.816 33 L CB 1.631 43.873 42.059 0.305 0.000 1.287 33 L HN 0.274 nan 8.230 nan 0.000 0.435 34 D N 0.363 120.854 120.400 0.151 0.000 2.272 34 D HA 0.364 5.112 4.640 0.180 0.000 0.247 34 D C -2.404 173.989 176.300 0.154 0.000 0.990 34 D CA -1.922 52.148 54.000 0.117 0.000 0.931 34 D CB 1.579 42.428 40.800 0.081 0.000 1.195 34 D HN 0.190 nan 8.370 nan 0.000 0.477 35 P HA -0.079 nan 4.420 nan 0.000 0.230 35 P C 1.157 178.531 177.300 0.123 0.000 1.158 35 P CA 0.913 64.077 63.100 0.106 0.000 0.769 35 P CB 0.333 32.051 31.700 0.031 0.000 0.807 36 Q N 0.254 120.115 119.800 0.102 0.000 2.137 36 Q HA -0.114 4.334 4.340 0.180 0.000 0.198 36 Q C 1.920 177.982 176.000 0.102 0.000 0.960 36 Q CA 1.577 57.430 55.803 0.082 0.000 0.847 36 Q CB -0.492 28.278 28.738 0.052 0.000 0.915 36 Q HN 0.254 nan 8.270 nan 0.000 0.448 37 E N -1.040 119.235 120.200 0.125 0.000 2.047 37 E HA -0.161 4.297 4.350 0.180 0.000 0.191 37 E C 1.054 177.769 176.600 0.193 0.000 0.987 37 E CA 0.715 57.176 56.400 0.101 0.000 0.799 37 E CB -0.188 29.560 29.700 0.080 0.000 0.752 37 E HN 0.447 nan 8.360 nan 0.000 0.449 38 Y N 1.378 121.803 120.300 0.207 0.000 2.749 38 Y HA -0.119 4.447 4.550 0.027 0.000 0.321 38 Y C 1.742 177.760 175.900 0.195 0.000 1.195 38 Y CA 0.283 58.578 58.100 0.324 0.000 1.338 38 Y CB 0.179 38.741 38.460 0.170 0.000 1.017 38 Y HN 0.091 nan 8.280 nan 0.000 0.517 39 E N -0.434 119.934 120.200 0.279 0.000 2.190 39 E HA -0.121 4.337 4.350 0.180 0.000 0.191 39 E C 0.155 176.846 176.600 0.150 0.000 0.978 39 E CA 0.459 56.962 56.400 0.172 0.000 0.839 39 E CB 0.119 29.877 29.700 0.097 0.000 0.787 39 E HN 0.300 nan 8.360 nan 0.000 0.473 40 D N 1.319 121.793 120.400 0.123 0.000 2.441 40 D HA 0.007 4.755 4.640 0.180 0.000 0.221 40 D C 0.007 176.362 176.300 0.092 0.000 1.156 40 D CA -0.088 53.951 54.000 0.064 0.000 0.896 40 D CB 0.428 41.221 40.800 -0.013 0.000 1.028 40 D HN -0.211 nan 8.370 nan 0.000 0.509 41 D N 2.790 123.295 120.400 0.176 0.000 2.371 41 D HA -0.022 4.726 4.640 0.180 0.000 0.234 41 D C 1.346 177.767 176.300 0.201 0.000 1.049 41 D CA 0.178 54.352 54.000 0.290 0.000 0.907 41 D CB 0.472 41.431 40.800 0.264 0.000 0.891 41 D HN 0.546 nan 8.370 nan 0.000 0.531 42 A N 0.144 123.005 122.820 0.068 0.000 2.021 42 A HA -0.059 4.369 4.320 0.180 0.000 0.216 42 A C 2.258 179.818 177.584 -0.040 0.000 1.163 42 A CA 0.488 52.561 52.037 0.060 0.000 0.676 42 A CB -0.262 18.755 19.000 0.027 0.000 0.818 42 A HN 0.232 nan 8.150 nan 0.000 0.453 43 V N -4.228 115.537 119.914 -0.250 0.000 3.241 43 V HA -0.015 4.213 4.120 0.180 0.000 0.269 43 V C 1.599 177.291 176.094 -0.670 0.000 1.151 43 V CA 1.311 63.328 62.300 -0.472 0.000 1.158 43 V CB -1.251 30.177 31.823 -0.657 0.000 0.764 43 V HN 0.348 nan 8.190 nan 0.000 0.508 44 F N 0.479 120.376 119.950 -0.090 0.000 2.721 44 F HA 0.431 5.024 4.527 0.110 0.000 0.301 44 F C 1.419 177.218 175.800 -0.001 0.000 1.096 44 F CA -0.810 57.122 58.000 -0.114 0.000 1.308 44 F CB 0.012 38.955 39.000 -0.094 0.000 1.086 44 F HN 0.035 nan 8.300 nan 0.000 0.587 45 R N 0.686 121.297 120.500 0.186 0.000 2.216 45 R HA 0.300 4.748 4.340 0.180 0.000 0.332 45 R C 0.239 176.548 176.300 0.016 0.000 1.056 45 R CA -0.217 56.010 56.100 0.211 0.000 0.901 45 R CB 1.094 31.663 30.300 0.449 0.000 1.039 45 R HN -0.049 nan 8.270 nan 0.000 0.456 46 S N 3.653 119.178 115.700 -0.291 0.000 2.475 46 S HA 0.329 4.907 4.470 0.180 0.000 0.281 46 S C -1.013 173.341 174.600 -0.411 0.000 1.198 46 S CA -0.405 57.615 58.200 -0.299 0.000 1.063 46 S CB 0.295 63.290 63.200 -0.342 0.000 0.972 46 S HN 0.422 nan 8.310 nan 0.000 0.486 47 Y N 3.249 123.451 120.300 -0.163 0.000 2.536 47 Y HA 0.608 5.261 4.550 0.173 0.000 0.347 47 Y C -0.070 175.789 175.900 -0.068 0.000 1.000 47 Y CA -1.200 56.795 58.100 -0.175 0.000 1.051 47 Y CB 1.521 39.866 38.460 -0.191 0.000 1.259 47 Y HN 0.449 nan 8.280 nan 0.000 0.468 48 I N 3.396 124.009 120.570 0.072 0.000 2.420 48 I HA 0.196 4.474 4.170 0.180 0.000 0.282 48 I C -0.036 176.182 176.117 0.168 0.000 1.019 48 I CA -0.529 60.858 61.300 0.145 0.000 1.130 48 I CB 0.467 38.599 38.000 0.220 0.000 1.262 48 I HN 0.808 nan 8.210 nan 0.000 0.454 49 D N 4.161 124.673 120.400 0.186 0.000 3.927 49 D HA -0.276 4.472 4.640 0.180 0.000 0.142 49 D C 0.365 176.782 176.300 0.194 0.000 0.830 49 D CA 1.605 55.711 54.000 0.177 0.000 1.091 49 D CB -0.103 40.806 40.800 0.183 0.000 0.495 49 D HN 0.513 nan 8.370 nan 0.000 0.489 50 D N 1.148 121.653 120.400 0.176 0.000 2.402 50 D HA 0.127 4.875 4.640 0.180 0.000 0.216 50 D C -0.009 176.387 176.300 0.160 0.000 1.128 50 D CA 0.162 54.280 54.000 0.198 0.000 0.833 50 D CB 0.244 41.159 40.800 0.192 0.000 0.971 50 D HN 0.116 nan 8.370 nan 0.000 0.503 51 E N 0.690 120.913 120.200 0.038 0.000 2.115 51 E HA 0.074 4.531 4.350 0.180 0.000 0.282 51 E C -1.076 175.335 176.600 -0.316 0.000 0.987 51 E CA -0.784 55.500 56.400 -0.193 0.000 0.797 51 E CB 0.302 29.654 29.700 -0.581 0.000 1.086 51 E HN 0.009 nan 8.360 nan 0.000 0.397 52 Y N 5.862 125.837 120.300 -0.542 0.000 2.569 52 Y HA -0.002 4.653 4.550 0.174 0.000 0.332 52 Y C 0.668 176.176 175.900 -0.653 0.000 1.120 52 Y CA 0.204 57.711 58.100 -0.989 0.000 1.416 52 Y CB 0.543 38.522 38.460 -0.801 0.000 1.210 52 Y HN 0.609 nan 8.280 nan 0.000 0.528 53 M N 4.271 123.160 119.600 -1.185 0.000 2.412 53 M HA 0.293 4.881 4.480 0.180 0.000 0.263 53 M C 1.019 176.726 176.300 -0.990 0.000 1.122 53 M CA 1.266 56.063 55.300 -0.839 0.000 1.179 53 M CB -0.712 31.594 32.600 -0.490 0.000 1.335 53 M HN 0.872 nan 8.290 nan 0.000 0.465 54 G N -1.288 106.634 108.800 -1.462 0.000 2.368 54 G HA2 0.104 4.171 3.960 0.180 0.000 0.269 54 G HA3 0.104 4.171 3.960 0.180 0.000 0.269 54 G C -1.433 173.081 174.900 -0.643 0.000 1.291 54 G CA -0.836 43.658 45.100 -1.010 0.000 0.903 54 G HN 0.259 nan 8.290 nan 0.000 0.483 55 H N 1.553 120.558 119.070 -0.108 0.000 2.489 55 H HA 0.389 5.063 4.556 0.197 0.000 0.322 55 H C 0.229 175.481 175.328 -0.126 0.000 1.091 55 H CA -0.016 56.013 56.048 -0.031 0.000 1.291 55 H CB 1.208 31.023 29.762 0.089 0.000 1.436 55 H HN 0.365 nan 8.280 nan 0.000 0.480 56 K N 2.949 123.201 120.400 -0.246 0.000 2.368 56 K HA 0.035 4.463 4.320 0.180 0.000 0.282 56 K C -0.327 176.100 176.600 -0.288 0.000 1.035 56 K CA 0.282 56.053 56.287 -0.860 0.000 0.973 56 K CB 0.833 32.209 32.500 -1.873 0.000 0.957 56 K HN 0.551 nan 8.250 nan 0.000 0.474 57 W N 3.163 124.496 121.300 0.055 0.000 1.950 57 W HA 0.142 4.920 4.660 0.198 0.000 0.289 57 W C -0.010 176.600 176.519 0.153 0.000 0.883 57 W CA -0.789 56.608 57.345 0.086 0.000 2.031 57 W CB 0.883 30.380 29.460 0.062 0.000 2.266 57 W HN 0.387 nan 8.180 nan 0.000 0.400 58 Q N 0.102 120.115 119.800 0.356 0.000 2.500 58 Q HA 0.019 4.467 4.340 0.180 0.000 0.215 58 Q C 1.649 177.835 176.000 0.311 0.000 1.062 58 Q CA 0.276 56.268 55.803 0.316 0.000 0.996 58 Q CB 0.848 29.749 28.738 0.271 0.000 1.239 58 Q HN 0.619 nan 8.270 nan 0.000 0.578 59 C N -1.984 117.478 119.300 0.270 0.000 2.476 59 C HA -0.029 4.539 4.460 0.180 0.000 0.278 59 C C 2.416 177.540 174.990 0.223 0.000 1.274 59 C CA 0.190 59.348 59.018 0.234 0.000 1.713 59 C CB -1.087 26.749 27.740 0.161 0.000 2.039 59 C HN 0.598 nan 8.230 nan 0.000 0.484 60 V N 1.896 121.927 119.914 0.195 0.000 2.392 60 V HA -0.219 4.009 4.120 0.180 0.000 0.249 60 V C 3.115 179.305 176.094 0.159 0.000 1.059 60 V CA 2.501 64.928 62.300 0.211 0.000 1.051 60 V CB -0.889 31.042 31.823 0.179 0.000 0.658 60 V HN 0.633 nan 8.190 nan 0.000 0.455 61 E N -0.133 120.151 120.200 0.141 0.000 2.077 61 E HA -0.242 4.216 4.350 0.180 0.000 0.193 61 E C 2.110 178.817 176.600 0.178 0.000 0.989 61 E CA 1.525 57.974 56.400 0.081 0.000 0.800 61 E CB -0.247 29.525 29.700 0.120 0.000 0.746 61 E HN 0.571 nan 8.360 nan 0.000 0.452 62 F N 1.185 121.241 119.950 0.177 0.000 2.186 62 F HA -0.070 4.564 4.527 0.177 0.000 0.299 62 F C 2.177 178.102 175.800 0.208 0.000 1.090 62 F CA 1.602 59.718 58.000 0.193 0.000 1.307 62 F CB -0.490 38.605 39.000 0.157 0.000 1.019 62 F HN 0.066 nan 8.300 nan 0.000 0.489 63 A N 0.793 123.694 122.820 0.135 0.000 1.873 63 A HA -0.153 4.275 4.320 0.180 0.000 0.215 63 A C 2.361 180.042 177.584 0.162 0.000 1.186 63 A CA 1.608 53.742 52.037 0.162 0.000 0.616 63 A CB -0.660 18.559 19.000 0.366 0.000 0.823 63 A HN 0.439 nan 8.150 nan 0.000 0.442 64 R N -1.003 119.506 120.500 0.015 0.000 2.081 64 R HA -0.102 4.346 4.340 0.180 0.000 0.235 64 R C 2.521 178.794 176.300 -0.046 0.000 1.131 64 R CA 1.534 57.526 56.100 -0.179 0.000 0.960 64 R CB -0.325 29.703 30.300 -0.454 0.000 0.856 64 R HN 0.561 nan 8.270 nan 0.000 0.436 65 R N 0.230 120.692 120.500 -0.062 0.000 2.092 65 R HA -0.139 4.309 4.340 0.180 0.000 0.231 65 R C 2.040 178.326 176.300 -0.023 0.000 1.119 65 R CA 1.316 57.412 56.100 -0.007 0.000 0.970 65 R CB -0.259 30.050 30.300 0.016 0.000 0.864 65 R HN 0.166 nan 8.270 nan 0.000 0.440 66 F N 0.885 120.637 119.950 -0.330 0.000 2.113 66 F HA -0.101 4.533 4.527 0.178 0.000 0.297 66 F C 1.685 177.363 175.800 -0.204 0.000 1.103 66 F CA 1.376 59.156 58.000 -0.367 0.000 1.248 66 F CB -0.057 38.589 39.000 -0.590 0.000 0.999 66 F HN -0.031 nan 8.300 nan 0.000 0.475 67 L N -1.039 120.287 121.223 0.172 0.000 2.141 67 L HA -0.191 4.257 4.340 0.180 0.000 0.209 67 L C 2.343 179.263 176.870 0.084 0.000 1.094 67 L CA 1.140 56.118 54.840 0.231 0.000 0.763 67 L CB -0.850 41.452 42.059 0.404 0.000 0.908 67 L HN 0.233 nan 8.230 nan 0.000 0.437 68 F N 0.812 120.718 119.950 -0.074 0.000 2.098 68 F HA -0.153 4.484 4.527 0.183 0.000 0.294 68 F C 2.182 177.900 175.800 -0.136 0.000 1.107 68 F CA 1.443 59.398 58.000 -0.076 0.000 1.234 68 F CB -0.171 38.780 39.000 -0.081 0.000 1.002 68 F HN -0.160 nan 8.300 nan 0.000 0.472 69 L N -0.031 121.046 121.223 -0.244 0.000 2.093 69 L HA -0.195 4.253 4.340 0.180 0.000 0.208 69 L C 1.833 178.414 176.870 -0.482 0.000 1.085 69 L CA 1.794 56.410 54.840 -0.373 0.000 0.755 69 L CB -0.739 41.188 42.059 -0.222 0.000 0.904 69 L HN 0.214 nan 8.230 nan 0.000 0.435 70 N N -1.807 116.481 118.700 -0.686 0.000 2.368 70 N HA -0.056 4.792 4.740 0.180 0.000 0.176 70 N C 0.937 176.028 175.510 -0.698 0.000 1.021 70 N CA 0.718 53.255 53.050 -0.855 0.000 0.888 70 N CB 0.265 37.898 38.487 -1.424 0.000 0.995 70 N HN 0.317 nan 8.380 nan 0.000 0.437 71 Y N -1.918 118.283 120.300 -0.164 0.000 2.499 71 Y HA 0.353 5.011 4.550 0.180 0.000 0.253 71 Y C 1.319 177.163 175.900 -0.093 0.000 1.105 71 Y CA -0.324 57.726 58.100 -0.084 0.000 1.240 71 Y CB 1.214 39.675 38.460 0.001 0.000 1.289 71 Y HN -0.062 nan 8.280 nan 0.000 0.534 72 G N 1.834 110.566 108.800 -0.113 0.000 2.160 72 G HA2 -0.241 3.827 3.960 0.180 0.000 0.251 72 G HA3 -0.241 3.827 3.960 0.180 0.000 0.251 72 G C -0.103 174.873 174.900 0.128 0.000 1.008 72 G CA 0.380 45.380 45.100 -0.167 0.000 0.724 72 G HN 0.520 nan 8.290 nan 0.000 0.514 73 V N -2.895 117.161 119.914 0.237 0.000 3.046 73 V HA 0.978 5.206 4.120 0.180 0.000 0.316 73 V C 0.479 176.750 176.094 0.296 0.000 1.104 73 V CA -0.229 62.243 62.300 0.287 0.000 1.006 73 V CB 2.123 34.105 31.823 0.266 0.000 1.058 73 V HN 1.710 nan 8.190 nan 0.000 0.440 74 V N -0.186 119.860 119.914 0.221 0.000 3.103 74 V HA 0.898 5.126 4.120 0.180 0.000 0.311 74 V C -0.835 175.306 176.094 0.078 0.000 1.322 74 V CA -0.699 61.635 62.300 0.056 0.000 1.063 74 V CB 1.700 33.465 31.823 -0.095 0.000 1.090 74 V HN 1.773 nan 8.190 nan 0.000 0.462 75 F N -2.136 117.823 119.950 0.015 0.000 2.603 75 F HA 0.853 5.488 4.527 0.180 0.000 0.317 75 F C 0.071 175.817 175.800 -0.090 0.000 1.066 75 F CA -0.996 56.943 58.000 -0.102 0.000 0.941 75 F CB 0.751 39.676 39.000 -0.126 0.000 1.291 75 F HN 0.578 nan 8.300 nan 0.000 0.472 76 T N 1.299 115.865 114.554 0.020 0.000 2.819 76 T HA -0.079 4.378 4.350 0.180 0.000 0.282 76 T C -0.090 174.650 174.700 0.066 0.000 1.013 76 T CA 0.614 62.740 62.100 0.044 0.000 1.159 76 T CB -0.377 68.514 68.868 0.040 0.000 1.007 76 T HN 0.670 nan 8.240 nan 0.000 0.514 77 D N 4.181 124.580 120.400 -0.000 0.000 2.597 77 D HA 0.136 4.883 4.640 0.180 0.000 0.228 77 D C 0.576 176.898 176.300 0.036 0.000 1.120 77 D CA -0.394 53.607 54.000 0.002 0.000 1.083 77 D CB -0.556 40.258 40.800 0.023 0.000 1.116 77 D HN 0.388 nan 8.370 nan 0.000 0.487 78 V N 0.503 120.451 119.914 0.057 0.000 2.924 78 V HA 0.434 4.662 4.120 0.180 0.000 0.305 78 V C 1.818 177.893 176.094 -0.032 0.000 1.073 78 V CA -0.056 62.229 62.300 -0.025 0.000 1.098 78 V CB 1.057 32.832 31.823 -0.080 0.000 1.000 78 V HN 0.295 nan 8.190 nan 0.000 0.484 79 G N 2.719 111.475 108.800 -0.074 0.000 2.422 79 G HA2 -0.012 4.056 3.960 0.180 0.000 0.218 79 G HA3 -0.012 4.056 3.960 0.180 0.000 0.218 79 G C 0.546 175.418 174.900 -0.048 0.000 1.146 79 G CA 0.532 45.610 45.100 -0.038 0.000 0.769 79 G HN 0.645 nan 8.290 nan 0.000 0.547 80 M N -0.808 118.687 119.600 -0.176 0.000 2.465 80 M HA 0.542 5.130 4.480 0.180 0.000 0.316 80 M C 1.279 177.419 176.300 -0.267 0.000 1.121 80 M CA -0.567 54.621 55.300 -0.187 0.000 0.934 80 M CB 2.594 35.054 32.600 -0.233 0.000 1.692 80 M HN 0.017 nan 8.290 nan 0.000 0.444 81 A N 3.468 126.252 122.820 -0.060 0.000 1.958 81 A HA -0.142 4.286 4.320 0.180 0.000 0.221 81 A C 1.728 179.312 177.584 -0.000 0.000 1.178 81 A CA 2.068 54.101 52.037 -0.007 0.000 0.642 81 A CB -0.839 18.197 19.000 0.059 0.000 0.816 81 A HN 1.044 nan 8.150 nan 0.000 0.453 82 W N -0.017 121.332 121.300 0.082 0.000 2.421 82 W HA -0.086 4.682 4.660 0.180 0.000 0.270 82 W C 1.123 177.700 176.519 0.096 0.000 1.233 82 W CA 0.954 58.348 57.345 0.081 0.000 1.226 82 W CB -0.827 28.683 29.460 0.083 0.000 1.121 82 W HN 0.478 nan 8.180 nan 0.000 0.579 83 E N 1.242 121.079 120.200 -0.605 0.000 2.204 83 E HA -0.160 4.298 4.350 0.180 0.000 0.194 83 E C 2.161 178.669 176.600 -0.153 0.000 0.989 83 E CA 1.432 57.511 56.400 -0.535 0.000 0.824 83 E CB -0.325 28.954 29.700 -0.701 0.000 0.756 83 E HN 0.321 nan 8.360 nan 0.000 0.477 84 I N 0.557 121.054 120.570 -0.121 0.000 2.248 84 I HA -0.283 3.995 4.170 0.180 0.000 0.248 84 I C 2.127 178.216 176.117 -0.047 0.000 1.107 84 I CA 0.884 62.091 61.300 -0.155 0.000 1.373 84 I CB -0.252 37.564 38.000 -0.306 0.000 1.055 84 I HN 0.081 nan 8.210 nan 0.000 0.418 85 F N 1.650 121.545 119.950 -0.092 0.000 2.373 85 F HA -0.227 4.407 4.527 0.179 0.000 0.300 85 F C 2.635 178.403 175.800 -0.053 0.000 1.080 85 F CA 1.430 59.395 58.000 -0.059 0.000 1.417 85 F CB -0.340 38.668 39.000 0.013 0.000 1.070 85 F HN 0.144 nan 8.300 nan 0.000 0.546 86 S N -1.088 114.608 115.700 -0.006 0.000 2.575 86 S HA 0.187 4.765 4.470 0.180 0.000 0.215 86 S C 0.567 175.117 174.600 -0.083 0.000 0.966 86 S CA -0.310 57.857 58.200 -0.055 0.000 0.911 86 S CB -0.627 62.597 63.200 0.039 0.000 0.780 86 S HN 0.135 nan 8.310 nan 0.000 0.514 87 L N 1.689 122.844 121.223 -0.114 0.000 2.395 87 L HA 0.484 4.932 4.340 0.180 0.000 0.269 87 L C 1.271 178.076 176.870 -0.108 0.000 1.133 87 L CA -0.663 54.109 54.840 -0.114 0.000 0.812 87 L CB 0.563 42.492 42.059 -0.216 0.000 1.125 87 L HN 0.088 nan 8.230 nan 0.000 0.452 88 R N 2.934 123.442 120.500 0.014 0.000 2.629 88 R HA 0.279 4.727 4.340 0.180 0.000 0.408 88 R C -1.040 175.390 176.300 0.217 0.000 1.057 88 R CA -0.084 56.048 56.100 0.053 0.000 1.119 88 R CB 0.351 30.676 30.300 0.042 0.000 1.403 88 R HN 0.580 nan 8.270 nan 0.000 0.576 89 F N -2.034 117.945 119.950 0.049 0.000 2.693 89 F HA 0.622 5.257 4.527 0.180 0.000 0.309 89 F C -1.634 174.247 175.800 0.134 0.000 1.129 89 F CA -1.319 56.733 58.000 0.087 0.000 0.948 89 F CB 1.149 40.212 39.000 0.105 0.000 1.315 89 F HN -0.283 nan 8.300 nan 0.000 0.447 90 L N 2.533 123.945 121.223 0.314 0.000 2.333 90 L HA 0.627 5.075 4.340 0.180 0.000 0.269 90 L C -0.542 176.611 176.870 0.472 0.000 1.010 90 L CA -1.115 53.880 54.840 0.258 0.000 0.818 90 L CB 2.236 44.433 42.059 0.230 0.000 1.306 90 L HN 0.844 nan 8.230 nan 0.000 0.430 91 R N 2.017 122.762 120.500 0.410 0.000 2.295 91 R HA 0.256 4.704 4.340 0.180 0.000 0.324 91 R C -0.595 175.888 176.300 0.305 0.000 0.968 91 R CA -0.513 55.838 56.100 0.417 0.000 0.837 91 R CB 1.293 31.855 30.300 0.437 0.000 1.133 91 R HN 0.637 nan 8.270 nan 0.000 0.450 92 E N 3.959 124.323 120.200 0.273 0.000 2.180 92 E HA 0.048 4.506 4.350 0.180 0.000 0.283 92 E C 0.612 177.357 176.600 0.241 0.000 1.061 92 E CA -0.402 56.134 56.400 0.228 0.000 0.861 92 E CB 1.215 31.026 29.700 0.184 0.000 1.056 92 E HN 0.577 nan 8.360 nan 0.000 0.407 93 V N 4.701 124.771 119.914 0.261 0.000 2.261 93 V HA -0.247 3.981 4.120 0.180 0.000 0.246 93 V C 2.075 178.350 176.094 0.302 0.000 1.047 93 V CA 1.461 63.934 62.300 0.288 0.000 1.015 93 V CB -0.372 31.677 31.823 0.375 0.000 0.642 93 V HN 0.649 nan 8.190 nan 0.000 0.446 94 V N 1.671 121.727 119.914 0.237 0.000 2.282 94 V HA -0.239 3.989 4.120 0.180 0.000 0.249 94 V C 1.617 177.804 176.094 0.156 0.000 1.057 94 V CA 2.365 64.798 62.300 0.220 0.000 1.032 94 V CB -0.765 31.130 31.823 0.119 0.000 0.645 94 V HN 0.781 nan 8.190 nan 0.000 0.447 95 N N -1.339 117.415 118.700 0.090 0.000 2.204 95 N HA 0.056 4.904 4.740 0.180 0.000 0.219 95 N C -0.193 175.313 175.510 -0.007 0.000 1.151 95 N CA 0.266 53.305 53.050 -0.018 0.000 0.867 95 N CB 0.537 39.020 38.487 -0.008 0.000 1.043 95 N HN 0.407 nan 8.380 nan 0.000 0.516 96 D N 1.049 121.512 120.400 0.105 0.000 2.911 96 D HA -0.157 4.591 4.640 0.180 0.000 0.227 96 D C -0.584 175.877 176.300 0.268 0.000 1.164 96 D CA 0.792 54.885 54.000 0.154 0.000 0.782 96 D CB -1.801 39.018 40.800 0.032 0.000 1.094 96 D HN 0.532 nan 8.370 nan 0.000 0.425 97 N N 0.040 118.907 118.700 0.278 0.000 2.492 97 N HA 0.226 5.074 4.740 0.180 0.000 0.260 97 N C 0.499 176.173 175.510 0.274 0.000 1.215 97 N CA -0.010 53.238 53.050 0.331 0.000 0.923 97 N CB 0.840 39.450 38.487 0.205 0.000 1.092 97 N HN 0.156 nan 8.380 nan 0.000 0.448 98 I N 3.268 123.927 120.570 0.150 0.000 2.297 98 I HA 0.160 4.438 4.170 0.180 0.000 0.291 98 I C -0.413 175.781 176.117 0.127 0.000 1.033 98 I CA -0.319 61.039 61.300 0.098 0.000 1.253 98 I CB 0.329 38.269 38.000 -0.099 0.000 1.396 98 I HN 0.280 nan 8.210 nan 0.000 0.476 99 L N 8.822 130.180 121.223 0.226 0.000 2.309 99 L HA 0.496 4.944 4.340 0.180 0.000 0.282 99 L C -2.168 174.821 176.870 0.199 0.000 1.036 99 L CA -2.066 52.879 54.840 0.174 0.000 0.806 99 L CB 1.439 43.597 42.059 0.165 0.000 1.220 99 L HN 0.317 nan 8.230 nan 0.000 0.429 100 P HA 0.076 nan 4.420 nan 0.000 0.268 100 P C -1.052 176.313 177.300 0.108 0.000 1.204 100 P CA -0.217 62.955 63.100 0.119 0.000 0.768 100 P CB 1.605 33.345 31.700 0.066 0.000 0.842 101 L N 3.888 125.165 121.223 0.090 0.000 2.381 101 L HA 0.392 4.840 4.340 0.180 0.000 0.274 101 L C -0.558 176.295 176.870 -0.029 0.000 0.988 101 L CA -0.330 54.540 54.840 0.050 0.000 0.824 101 L CB 1.863 43.940 42.059 0.030 0.000 1.263 101 L HN 0.248 nan 8.230 nan 0.000 0.410 102 Q N 3.406 123.185 119.800 -0.034 0.000 2.301 102 Q HA 0.775 5.223 4.340 0.180 0.000 0.267 102 Q C -0.864 174.873 176.000 -0.439 0.000 1.035 102 Q CA -0.700 54.943 55.803 -0.267 0.000 0.856 102 Q CB 2.078 30.628 28.738 -0.313 0.000 1.337 102 Q HN 0.773 nan 8.270 nan 0.000 0.450 103 A N 1.752 124.116 122.820 -0.760 0.000 2.317 103 A HA 0.810 5.238 4.320 0.180 0.000 0.327 103 A C -1.173 175.782 177.584 -1.048 0.000 1.178 103 A CA -0.405 51.135 52.037 -0.829 0.000 0.817 103 A CB 0.394 18.710 19.000 -1.140 0.000 1.189 103 A HN 0.523 nan 8.150 nan 0.000 0.489 104 F N 2.926 122.723 119.950 -0.256 0.000 2.547 104 F HA 0.484 5.119 4.527 0.180 0.000 0.316 104 F C -2.206 173.333 175.800 -0.434 0.000 1.121 104 F CA -2.185 55.619 58.000 -0.327 0.000 0.911 104 F CB 2.540 41.301 39.000 -0.397 0.000 1.179 104 F HN 0.364 nan 8.300 nan 0.000 0.443 105 P HA 0.011 nan 4.420 nan 0.000 0.274 105 P C -0.438 176.573 177.300 -0.481 0.000 1.231 105 P CA -0.297 62.700 63.100 -0.173 0.000 0.790 105 P CB 0.896 32.572 31.700 -0.040 0.000 0.951 106 N N 1.121 119.558 118.700 -0.439 0.000 2.353 106 N HA 0.074 4.922 4.740 0.180 0.000 0.248 106 N C 1.459 176.952 175.510 -0.028 0.000 1.240 106 N CA 2.035 54.939 53.050 -0.243 0.000 0.862 106 N CB -0.589 37.866 38.487 -0.054 0.000 1.086 106 N HN 0.766 nan 8.380 nan 0.000 0.453 107 G N 0.703 109.615 108.800 0.187 0.000 2.141 107 G HA2 -0.242 3.825 3.960 0.180 0.000 0.242 107 G HA3 -0.242 3.825 3.960 0.180 0.000 0.242 107 G C 0.186 175.163 174.900 0.129 0.000 0.982 107 G CA 0.460 45.642 45.100 0.137 0.000 0.662 107 G HN 0.813 nan 8.290 nan 0.000 0.527 108 S N 0.131 115.945 115.700 0.191 0.000 2.592 108 S HA 0.556 5.134 4.470 0.180 0.000 0.271 108 S C -0.557 174.148 174.600 0.175 0.000 1.326 108 S CA -0.563 57.730 58.200 0.155 0.000 1.024 108 S CB 1.298 64.587 63.200 0.149 0.000 0.921 108 S HN 0.015 nan 8.310 nan 0.000 0.527 109 P HA 0.098 nan 4.420 nan 0.000 0.233 109 P C -0.232 176.981 177.300 -0.144 0.000 1.167 109 P CA 0.336 63.286 63.100 -0.249 0.000 0.770 109 P CB 0.167 31.329 31.700 -0.897 0.000 0.837 110 R N 1.263 121.707 120.500 -0.093 0.000 2.210 110 R HA 0.488 4.936 4.340 0.180 0.000 0.338 110 R C -0.371 175.874 176.300 -0.092 0.000 1.062 110 R CA -0.664 55.357 56.100 -0.131 0.000 0.902 110 R CB -0.835 29.146 30.300 -0.531 0.000 1.050 110 R HN -0.089 nan 8.270 nan 0.000 0.461 111 A N 6.926 129.440 122.820 -0.510 0.000 2.386 111 A HA 0.440 4.868 4.320 0.180 0.000 0.248 111 A C -2.045 175.112 177.584 -0.712 0.000 1.082 111 A CA -1.251 50.180 52.037 -1.010 0.000 0.789 111 A CB -0.233 17.863 19.000 -1.508 0.000 1.025 111 A HN 0.744 nan 8.150 nan 0.000 0.490 112 P HA 0.344 nan 4.420 nan 0.000 0.275 112 P C -0.383 176.592 177.300 -0.542 0.000 1.228 112 P CA 0.025 62.450 63.100 -1.126 0.000 0.786 112 P CB 0.938 31.767 31.700 -1.450 0.000 0.927 113 V N -1.549 118.173 119.914 -0.320 0.000 3.126 113 V HA 0.852 5.080 4.120 0.180 0.000 0.314 113 V C -0.110 175.928 176.094 -0.094 0.000 1.138 113 V CA -1.669 60.522 62.300 -0.182 0.000 1.034 113 V CB 1.158 32.908 31.823 -0.122 0.000 1.075 113 V HN 0.638 nan 8.190 nan 0.000 0.442 114 A N 0.860 123.653 122.820 -0.044 0.000 2.520 114 A HA 0.563 4.991 4.320 0.180 0.000 0.245 114 A C 1.488 179.124 177.584 0.086 0.000 1.072 114 A CA 0.699 52.755 52.037 0.031 0.000 0.761 114 A CB -0.654 18.380 19.000 0.057 0.000 1.004 114 A HN 2.841 nan 8.150 nan 0.000 0.499 115 G N 0.781 109.679 108.800 0.164 0.000 2.195 115 G HA2 0.144 4.212 3.960 0.180 0.000 0.246 115 G HA3 0.144 4.212 3.960 0.180 0.000 0.246 115 G C 0.631 175.643 174.900 0.188 0.000 0.984 115 G CA 0.397 45.661 45.100 0.274 0.000 0.633 115 G HN 2.173 nan 8.290 nan 0.000 0.525 116 A N 0.194 123.082 122.820 0.113 0.000 2.425 116 A HA 0.670 5.098 4.320 0.180 0.000 0.242 116 A C 0.645 178.321 177.584 0.154 0.000 1.077 116 A CA 0.106 52.226 52.037 0.138 0.000 0.781 116 A CB 0.321 19.399 19.000 0.131 0.000 1.020 116 A HN 0.880 nan 8.150 nan 0.000 0.494 117 L N 1.403 122.728 121.223 0.171 0.000 2.305 117 L HA 0.371 4.819 4.340 0.180 0.000 0.281 117 L C -0.371 176.608 176.870 0.182 0.000 1.085 117 L CA -0.472 54.449 54.840 0.135 0.000 0.813 117 L CB 1.114 43.203 42.059 0.052 0.000 1.157 117 L HN 0.656 nan 8.230 nan 0.000 0.436 118 L N 5.467 126.784 121.223 0.158 0.000 2.325 118 L HA 0.559 5.007 4.340 0.180 0.000 0.281 118 L C -0.682 176.255 176.870 0.112 0.000 1.004 118 L CA -0.139 54.778 54.840 0.128 0.000 0.823 118 L CB 1.093 43.202 42.059 0.084 0.000 1.236 118 L HN 0.275 nan 8.230 nan 0.000 0.415 119 I N 4.383 124.951 120.570 -0.003 0.000 2.441 119 I HA 0.335 4.613 4.170 0.180 0.000 0.295 119 I C -0.605 175.471 176.117 -0.067 0.000 0.994 119 I CA -0.653 60.667 61.300 0.033 0.000 1.144 119 I CB 1.453 39.442 38.000 -0.020 0.000 1.314 119 I HN 0.597 nan 8.210 nan 0.000 0.445 120 W N 3.461 124.715 121.300 -0.076 0.000 2.573 120 W HA 0.237 5.006 4.660 0.182 0.000 0.326 120 W C 0.202 176.744 176.519 0.038 0.000 1.049 120 W CA -0.236 57.099 57.345 -0.017 0.000 1.220 120 W CB 2.228 31.665 29.460 -0.039 0.000 1.373 120 W HN 0.473 nan 8.180 nan 0.000 0.507 121 D N 2.141 122.682 120.400 0.235 0.000 2.398 121 D HA 0.072 4.820 4.640 0.180 0.000 0.247 121 D C 0.152 176.576 176.300 0.207 0.000 1.227 121 D CA 0.106 54.202 54.000 0.160 0.000 0.980 121 D CB 1.004 41.815 40.800 0.019 0.000 1.106 121 D HN 0.209 nan 8.370 nan 0.000 0.493 122 K N -0.266 120.152 120.400 0.029 0.000 2.219 122 K HA 0.534 4.962 4.320 0.180 0.000 0.258 122 K C 0.242 176.889 176.600 0.078 0.000 1.008 122 K CA -0.629 55.704 56.287 0.077 0.000 0.928 122 K CB 0.489 32.946 32.500 -0.071 0.000 0.983 122 K HN 0.531 nan 8.250 nan 0.000 0.484 123 G N -0.372 108.491 108.800 0.106 0.000 2.627 123 G HA2 0.348 4.416 3.960 0.180 0.000 0.680 123 G HA3 0.348 4.416 3.960 0.180 0.000 0.680 123 G C 0.219 175.154 174.900 0.058 0.000 1.341 123 G CA -0.131 45.009 45.100 0.067 0.000 0.835 123 G HN 1.167 nan 8.290 nan 0.000 0.643 124 G N 1.098 109.890 108.800 -0.012 0.000 2.583 124 G HA2 -0.067 4.001 3.960 0.180 0.000 0.292 124 G HA3 -0.067 4.001 3.960 0.180 0.000 0.292 124 G C 1.199 175.967 174.900 -0.220 0.000 1.203 124 G CA 1.351 46.399 45.100 -0.086 0.000 0.987 124 G HN 2.152 nan 8.290 nan 0.000 0.554 125 E N 0.259 120.186 120.200 -0.454 0.000 2.187 125 E HA -0.085 4.373 4.350 0.180 0.000 0.199 125 E C 1.663 177.760 176.600 -0.838 0.000 1.004 125 E CA 2.208 58.070 56.400 -0.897 0.000 0.813 125 E CB -0.338 28.336 29.700 -1.710 0.000 0.736 125 E HN 0.499 nan 8.360 nan 0.000 0.468 126 F N 0.110 119.943 119.950 -0.196 0.000 2.983 126 F HA 0.268 4.902 4.527 0.178 0.000 0.307 126 F C 1.062 176.857 175.800 -0.009 0.000 1.218 126 F CA -0.903 57.032 58.000 -0.107 0.000 1.323 126 F CB 0.294 39.250 39.000 -0.073 0.000 0.989 126 F HN -0.180 nan 8.300 nan 0.000 0.509 127 K N 0.182 120.620 120.400 0.064 0.000 2.126 127 K HA -0.312 4.116 4.320 0.180 0.000 0.224 127 K C 1.004 177.660 176.600 0.092 0.000 0.816 127 K CA 2.458 58.776 56.287 0.051 0.000 0.984 127 K CB -0.599 31.910 32.500 0.015 0.000 0.652 127 K HN 0.123 nan 8.250 nan 0.000 0.702 128 D N -1.583 118.885 120.400 0.114 0.000 2.367 128 D HA 0.067 4.815 4.640 0.180 0.000 0.207 128 D C 1.204 177.660 176.300 0.259 0.000 1.034 128 D CA 1.088 55.172 54.000 0.141 0.000 0.861 128 D CB 0.363 41.233 40.800 0.115 0.000 0.943 128 D HN 0.581 nan 8.370 nan 0.000 0.515 129 T N -3.460 111.267 114.554 0.288 0.000 2.990 129 T HA 0.443 4.901 4.350 0.180 0.000 0.250 129 T C 1.281 176.260 174.700 0.466 0.000 1.041 129 T CA 0.302 62.619 62.100 0.362 0.000 1.010 129 T CB 0.664 69.679 68.868 0.244 0.000 1.003 129 T HN 0.166 nan 8.240 nan 0.000 0.499 130 G N 1.089 110.141 108.800 0.420 0.000 2.645 130 G HA2 -0.105 3.963 3.960 0.180 0.000 0.239 130 G HA3 -0.105 3.963 3.960 0.180 0.000 0.239 130 G C -0.556 174.457 174.900 0.189 0.000 1.331 130 G CA -0.063 45.270 45.100 0.387 0.000 0.890 130 G HN 0.987 nan 8.290 nan 0.000 0.572 131 H N -2.079 116.943 119.070 -0.081 0.000 3.003 131 H HA 0.543 5.206 4.556 0.178 0.000 0.327 131 H C -1.282 174.045 175.328 -0.002 0.000 1.353 131 H CA -0.086 55.757 56.048 -0.343 0.000 1.142 131 H CB 1.931 30.784 29.762 -1.516 0.000 1.864 131 H HN 1.022 nan 8.280 nan 0.000 0.529 132 V N 0.980 120.461 119.914 -0.722 0.000 2.760 132 V HA 0.803 5.031 4.120 0.180 0.000 0.309 132 V C -0.352 175.490 176.094 -0.419 0.000 1.077 132 V CA -0.466 61.659 62.300 -0.292 0.000 0.910 132 V CB 1.064 32.839 31.823 -0.080 0.000 1.008 132 V HN 0.902 nan 8.190 nan 0.000 0.424 133 A N 4.007 126.853 122.820 0.044 0.000 2.527 133 A HA 0.964 5.392 4.320 0.180 0.000 0.293 133 A C -1.367 176.309 177.584 0.154 0.000 1.117 133 A CA -0.670 51.455 52.037 0.146 0.000 0.723 133 A CB 1.698 20.915 19.000 0.361 0.000 1.313 133 A HN 0.612 nan 8.150 nan 0.000 0.411 134 I N 1.332 121.964 120.570 0.103 0.000 2.377 134 I HA 0.329 4.607 4.170 0.180 0.000 0.293 134 I C -0.133 175.969 176.117 -0.025 0.000 0.987 134 I CA -0.663 60.617 61.300 -0.034 0.000 1.185 134 I CB 1.226 38.948 38.000 -0.462 0.000 1.341 134 I HN 0.503 nan 8.210 nan 0.000 0.455 135 I N 5.970 126.548 120.570 0.012 0.000 2.436 135 I HA 0.023 4.301 4.170 0.180 0.000 0.289 135 I C 1.456 177.578 176.117 0.009 0.000 1.083 135 I CA 0.125 61.430 61.300 0.008 0.000 1.372 135 I CB 0.827 38.817 38.000 -0.016 0.000 1.408 135 I HN 0.707 nan 8.210 nan 0.000 0.516 136 T N 1.839 116.403 114.554 0.017 0.000 3.039 136 T HA 0.056 4.514 4.350 0.180 0.000 0.250 136 T C 0.542 175.297 174.700 0.092 0.000 1.052 136 T CA 0.119 62.268 62.100 0.082 0.000 1.125 136 T CB 0.389 69.326 68.868 0.114 0.000 0.908 136 T HN 0.606 nan 8.240 nan 0.000 0.473 137 Q N 0.149 119.960 119.800 0.019 0.000 2.320 137 Q HA 0.493 4.941 4.340 0.180 0.000 0.272 137 Q C -2.069 173.898 176.000 -0.055 0.000 1.023 137 Q CA -0.769 55.027 55.803 -0.012 0.000 0.855 137 Q CB 1.952 30.664 28.738 -0.042 0.000 1.367 137 Q HN 0.353 nan 8.270 nan 0.000 0.406 138 L N 4.141 125.344 121.223 -0.033 0.000 2.272 138 L HA 0.361 4.809 4.340 0.180 0.000 0.284 138 L C -0.128 176.754 176.870 0.020 0.000 1.045 138 L CA -0.369 54.445 54.840 -0.043 0.000 0.842 138 L CB 0.698 42.721 42.059 -0.060 0.000 1.224 138 L HN 0.625 nan 8.230 nan 0.000 0.430 139 H N 4.046 123.041 119.070 -0.126 0.000 2.638 139 H HA 0.247 4.911 4.556 0.180 0.000 0.242 139 H C 0.978 176.249 175.328 -0.096 0.000 1.610 139 H CA 0.408 56.388 56.048 -0.114 0.000 1.275 139 H CB 0.454 30.116 29.762 -0.166 0.000 1.583 139 H HN 0.912 nan 8.280 nan 0.000 0.556 140 G N 4.002 112.763 108.800 -0.066 0.000 2.601 140 G HA2 -0.448 3.620 3.960 0.180 0.000 0.306 140 G HA3 -0.448 3.620 3.960 0.180 0.000 0.306 140 G C 1.019 175.866 174.900 -0.087 0.000 1.172 140 G CA 0.571 45.603 45.100 -0.114 0.000 0.966 140 G HN 0.539 nan 8.290 nan 0.000 0.542 141 N N 1.475 120.113 118.700 -0.104 0.000 2.336 141 N HA 0.131 4.979 4.740 0.180 0.000 0.189 141 N C 0.249 175.711 175.510 -0.080 0.000 1.113 141 N CA 0.637 53.641 53.050 -0.077 0.000 0.858 141 N CB 0.031 38.474 38.487 -0.073 0.000 0.970 141 N HN 0.403 nan 8.380 nan 0.000 0.471 142 K N 0.301 120.646 120.400 -0.091 0.000 2.110 142 K HA 0.367 4.794 4.320 0.180 0.000 0.263 142 K C -0.626 175.909 176.600 -0.109 0.000 0.975 142 K CA -0.663 55.565 56.287 -0.099 0.000 0.895 142 K CB 2.389 34.822 32.500 -0.111 0.000 1.060 142 K HN -0.327 nan 8.250 nan 0.000 0.448 143 V N 3.850 123.688 119.914 -0.125 0.000 2.313 143 V HA 0.298 4.526 4.120 0.180 0.000 0.278 143 V C 0.213 176.220 176.094 -0.145 0.000 1.017 143 V CA -0.758 61.465 62.300 -0.130 0.000 0.823 143 V CB 0.909 32.655 31.823 -0.128 0.000 1.010 143 V HN 0.538 nan 8.190 nan 0.000 0.443 144 R N 5.128 125.511 120.500 -0.195 0.000 2.357 144 R HA 0.695 5.143 4.340 0.180 0.000 0.296 144 R C -0.301 175.978 176.300 -0.035 0.000 1.052 144 R CA -0.280 55.679 56.100 -0.234 0.000 0.988 144 R CB 1.337 31.349 30.300 -0.479 0.000 1.025 144 R HN 0.809 nan 8.270 nan 0.000 0.469 145 I N -1.662 118.953 120.570 0.075 0.000 3.042 145 I HA 0.852 5.130 4.170 0.180 0.000 0.310 145 I C -1.059 175.148 176.117 0.149 0.000 1.117 145 I CA -1.183 60.188 61.300 0.118 0.000 1.003 145 I CB 2.500 40.610 38.000 0.183 0.000 1.228 145 I HN 0.582 nan 8.210 nan 0.000 0.443 146 A N 3.133 126.007 122.820 0.090 0.000 2.413 146 A HA 0.905 5.333 4.320 0.180 0.000 0.307 146 A C -0.872 176.657 177.584 -0.091 0.000 1.087 146 A CA -0.381 51.650 52.037 -0.011 0.000 0.750 146 A CB 1.563 20.596 19.000 0.054 0.000 1.296 146 A HN 0.981 nan 8.150 nan 0.000 0.423 147 E N 0.830 120.760 120.200 -0.449 0.000 2.403 147 E HA 0.378 4.836 4.350 0.180 0.000 0.280 147 E C -1.674 174.655 176.600 -0.452 0.000 1.101 147 E CA -0.777 55.434 56.400 -0.314 0.000 0.856 147 E CB 0.750 30.492 29.700 0.072 0.000 1.303 147 E HN 0.600 nan 8.360 nan 0.000 0.441 148 Q N 0.523 120.234 119.800 -0.148 0.000 2.297 148 Q HA 0.376 4.824 4.340 0.180 0.000 0.268 148 Q C -0.213 175.836 176.000 0.082 0.000 1.045 148 Q CA -0.782 54.987 55.803 -0.057 0.000 0.861 148 Q CB 1.347 30.164 28.738 0.132 0.000 1.344 148 Q HN 0.717 nan 8.270 nan 0.000 0.452 149 N N 0.240 118.932 118.700 -0.013 0.000 2.776 149 N HA -0.180 4.668 4.740 0.180 0.000 0.249 149 N C -0.696 174.806 175.510 -0.013 0.000 1.111 149 N CA 0.472 53.549 53.050 0.044 0.000 0.711 149 N CB -0.460 38.167 38.487 0.232 0.000 1.065 149 N HN 0.375 nan 8.380 nan 0.000 0.556 150 V N -0.358 119.461 119.914 -0.158 0.000 3.658 150 V HA 0.308 4.536 4.120 0.180 0.000 0.197 150 V C 1.033 177.043 176.094 -0.141 0.000 1.295 150 V CA 0.228 62.491 62.300 -0.062 0.000 1.298 150 V CB 0.261 32.093 31.823 0.015 0.000 1.347 150 V HN 0.122 nan 8.190 nan 0.000 0.548 151 I N 1.410 121.855 120.570 -0.209 0.000 2.581 151 I HA 0.300 4.578 4.170 0.180 0.000 0.288 151 I C 0.633 176.521 176.117 -0.380 0.000 1.047 151 I CA 0.565 61.754 61.300 -0.186 0.000 1.374 151 I CB 0.537 38.448 38.000 -0.148 0.000 1.423 151 I HN 0.461 nan 8.210 nan 0.000 0.549 152 H N 1.959 121.018 119.070 -0.018 0.000 3.480 152 H HA 0.167 4.831 4.556 0.181 0.000 0.257 152 H C -0.232 175.077 175.328 -0.032 0.000 1.196 152 H CA -0.034 56.002 56.048 -0.019 0.000 1.100 152 H CB 0.897 30.662 29.762 0.004 0.000 1.683 152 H HN 0.527 nan 8.280 nan 0.000 0.702 153 S N 1.061 116.782 115.700 0.036 0.000 2.501 153 S HA 0.529 5.107 4.470 0.180 0.000 0.301 153 S C -2.784 171.784 174.600 -0.053 0.000 1.096 153 S CA -1.652 56.549 58.200 0.001 0.000 1.063 153 S CB 2.733 65.933 63.200 0.000 0.000 1.042 153 S HN -0.140 nan 8.310 nan 0.000 0.494 154 P HA 0.072 nan 4.420 nan 0.000 0.267 154 P C -0.700 176.532 177.300 -0.114 0.000 1.195 154 P CA 0.134 63.178 63.100 -0.093 0.000 0.773 154 P CB 0.300 31.957 31.700 -0.072 0.000 0.837 155 L N 3.595 124.728 121.223 -0.150 0.000 2.416 155 L HA 0.451 4.899 4.340 0.180 0.000 0.262 155 L C -1.782 174.984 176.870 -0.173 0.000 1.093 155 L CA -2.174 52.551 54.840 -0.192 0.000 0.801 155 L CB -0.064 41.841 42.059 -0.256 0.000 1.191 155 L HN 0.272 nan 8.230 nan 0.000 0.459 156 P HA 0.000 nan 4.420 nan 0.000 0.270 156 P C -0.854 176.359 177.300 -0.144 0.000 1.227 156 P CA -0.398 62.607 63.100 -0.159 0.000 0.788 156 P CB 0.306 31.896 31.700 -0.183 0.000 0.926 157 Q N 0.680 120.422 119.800 -0.097 0.000 2.300 157 Q HA 0.160 4.608 4.340 0.180 0.000 0.280 157 Q C 1.439 177.392 176.000 -0.078 0.000 1.033 157 Q CA 1.546 57.306 55.803 -0.072 0.000 0.903 157 Q CB 0.123 28.834 28.738 -0.047 0.000 1.195 157 Q HN 0.866 nan 8.270 nan 0.000 0.386 158 G N 3.040 111.802 108.800 -0.064 0.000 2.189 158 G HA2 -0.348 3.720 3.960 0.180 0.000 0.267 158 G HA3 -0.348 3.720 3.960 0.180 0.000 0.267 158 G C 0.275 175.123 174.900 -0.085 0.000 0.975 158 G CA 0.791 45.860 45.100 -0.053 0.000 0.644 158 G HN 0.598 nan 8.290 nan 0.000 0.537 159 Q N 0.370 120.059 119.800 -0.186 0.000 2.293 159 Q HA 0.475 4.923 4.340 0.180 0.000 0.263 159 Q C 0.726 176.537 176.000 -0.315 0.000 1.002 159 Q CA -0.090 55.481 55.803 -0.387 0.000 0.910 159 Q CB 0.240 28.582 28.738 -0.659 0.000 1.185 159 Q HN 0.564 nan 8.270 nan 0.000 0.401 160 Q N 5.503 125.206 119.800 -0.162 0.000 2.206 160 Q HA 0.197 4.645 4.340 0.180 0.000 0.265 160 Q C -1.220 174.892 176.000 0.186 0.000 0.866 160 Q CA -0.252 55.578 55.803 0.045 0.000 1.073 160 Q CB 0.526 29.354 28.738 0.150 0.000 1.165 160 Q HN 0.572 nan 8.270 nan 0.000 0.465 161 W N -1.023 120.272 121.300 -0.009 0.000 3.107 161 W HA 0.332 5.100 4.660 0.180 0.000 0.331 161 W C 0.197 176.684 176.519 -0.053 0.000 1.204 161 W CA -0.845 56.485 57.345 -0.025 0.000 1.184 161 W CB 0.480 29.930 29.460 -0.016 0.000 1.421 161 W HN -0.070 nan 8.180 nan 0.000 0.544 162 T N -0.964 113.707 114.554 0.195 0.000 3.010 162 T HA 0.288 4.746 4.350 0.180 0.000 0.252 162 T C 0.577 175.409 174.700 0.219 0.000 1.047 162 T CA 0.431 62.567 62.100 0.059 0.000 1.140 162 T CB 0.558 69.408 68.868 -0.030 0.000 0.885 162 T HN 0.425 nan 8.240 nan 0.000 0.464 163 R N 0.077 120.799 120.500 0.370 0.000 2.739 163 R HA 0.629 5.077 4.340 0.180 0.000 0.271 163 R C -1.631 174.807 176.300 0.230 0.000 1.010 163 R CA -0.708 55.581 56.100 0.316 0.000 0.897 163 R CB 2.251 32.636 30.300 0.141 0.000 1.236 163 R HN 0.255 nan 8.270 nan 0.000 0.466 164 E N 2.247 122.484 120.200 0.061 0.000 2.199 164 E HA 0.427 4.885 4.350 0.180 0.000 0.265 164 E C -1.274 175.291 176.600 -0.058 0.000 0.882 164 E CA -0.518 55.781 56.400 -0.169 0.000 0.759 164 E CB 1.296 30.773 29.700 -0.372 0.000 1.148 164 E HN 0.333 nan 8.360 nan 0.000 0.412 165 L N 2.990 124.182 121.223 -0.051 0.000 2.346 165 L HA 0.473 4.921 4.340 0.180 0.000 0.274 165 L C -0.170 176.674 176.870 -0.042 0.000 1.007 165 L CA -1.151 53.684 54.840 -0.009 0.000 0.818 165 L CB 1.748 43.829 42.059 0.037 0.000 1.284 165 L HN 0.572 nan 8.230 nan 0.000 0.424 166 E N 2.990 123.174 120.200 -0.027 0.000 2.331 166 E HA 0.408 4.866 4.350 0.180 0.000 0.272 166 E C -0.982 175.600 176.600 -0.031 0.000 1.036 166 E CA -0.186 56.193 56.400 -0.035 0.000 0.864 166 E CB 1.347 31.033 29.700 -0.024 0.000 1.035 166 E HN 0.526 nan 8.360 nan 0.000 0.408 167 M N 4.488 124.064 119.600 -0.041 0.000 2.393 167 M HA 0.475 5.063 4.480 0.180 0.000 0.316 167 M C -1.750 174.534 176.300 -0.027 0.000 1.087 167 M CA -0.967 54.314 55.300 -0.032 0.000 0.937 167 M CB 1.663 34.235 32.600 -0.047 0.000 1.668 167 M HN 0.387 nan 8.290 nan 0.000 0.438 168 V N 4.969 124.868 119.914 -0.024 0.000 2.495 168 V HA 0.507 4.735 4.120 0.180 0.000 0.298 168 V C -0.750 175.276 176.094 -0.114 0.000 1.031 168 V CA -0.748 61.520 62.300 -0.053 0.000 0.871 168 V CB 1.821 33.621 31.823 -0.038 0.000 0.988 168 V HN 0.680 nan 8.190 nan 0.000 0.432 169 V N 5.119 124.927 119.914 -0.177 0.000 2.334 169 V HA 0.514 4.742 4.120 0.180 0.000 0.281 169 V C -0.154 175.791 176.094 -0.248 0.000 1.016 169 V CA -0.484 61.603 62.300 -0.356 0.000 0.832 169 V CB 1.195 32.777 31.823 -0.402 0.000 0.999 169 V HN 1.065 nan 8.190 nan 0.000 0.439 170 E N 3.892 123.952 120.200 -0.233 0.000 2.283 170 E HA 0.458 4.916 4.350 0.180 0.000 0.258 170 E C -0.116 176.400 176.600 -0.140 0.000 0.893 170 E CA -0.826 55.484 56.400 -0.150 0.000 0.798 170 E CB 1.047 30.691 29.700 -0.094 0.000 1.242 170 E HN 0.669 nan 8.360 nan 0.000 0.414 171 N N 2.713 121.338 118.700 -0.124 0.000 2.806 171 N HA -0.204 4.644 4.740 0.180 0.000 0.248 171 N C 0.792 176.236 175.510 -0.110 0.000 1.081 171 N CA 0.535 53.530 53.050 -0.092 0.000 0.680 171 N CB -1.085 37.364 38.487 -0.064 0.000 0.941 171 N HN 1.174 nan 8.380 nan 0.000 0.554 172 G N -1.134 107.576 108.800 -0.150 0.000 2.196 172 G HA2 -0.362 3.706 3.960 0.180 0.000 0.268 172 G HA3 -0.362 3.706 3.960 0.180 0.000 0.268 172 G C 0.376 175.163 174.900 -0.187 0.000 0.975 172 G CA 0.649 45.666 45.100 -0.138 0.000 0.648 172 G HN 0.604 nan 8.290 nan 0.000 0.538 173 C N -0.010 119.135 119.300 -0.258 0.000 2.376 173 C HA 0.744 5.312 4.460 0.180 0.000 0.335 173 C C -0.137 174.645 174.990 -0.348 0.000 1.229 173 C CA -1.148 57.767 59.018 -0.170 0.000 1.867 173 C CB 0.501 28.198 27.740 -0.073 0.000 2.319 173 C HN 0.306 nan 8.230 nan 0.000 0.515 174 Y N 0.841 121.178 120.300 0.062 0.000 2.331 174 Y HA 0.511 5.169 4.550 0.180 0.000 0.338 174 Y C 0.673 176.687 175.900 0.189 0.000 0.992 174 Y CA -0.277 57.869 58.100 0.076 0.000 1.121 174 Y CB 1.431 39.901 38.460 0.017 0.000 1.184 174 Y HN 0.550 nan 8.280 nan 0.000 0.469 175 T N 5.105 119.770 114.554 0.185 0.000 2.881 175 T HA 0.515 4.973 4.350 0.180 0.000 0.291 175 T C -0.514 174.258 174.700 0.119 0.000 0.990 175 T CA -0.690 61.521 62.100 0.185 0.000 0.976 175 T CB 0.586 69.508 68.868 0.090 0.000 0.970 175 T HN 0.373 nan 8.240 nan 0.000 0.438 176 L N 3.281 124.596 121.223 0.153 0.000 2.334 176 L HA 0.534 4.982 4.340 0.180 0.000 0.277 176 L C 0.391 177.296 176.870 0.058 0.000 1.075 176 L CA -0.797 54.079 54.840 0.060 0.000 0.804 176 L CB 0.990 43.069 42.059 0.034 0.000 1.174 176 L HN 0.365 nan 8.230 nan 0.000 0.438 177 K N 1.718 122.145 120.400 0.045 0.000 2.274 177 K HA 0.289 4.717 4.320 0.180 0.000 0.262 177 K C -0.913 175.746 176.600 0.098 0.000 0.961 177 K CA -0.927 55.398 56.287 0.064 0.000 0.833 177 K CB 1.934 34.461 32.500 0.045 0.000 1.102 177 K HN 0.411 nan 8.250 nan 0.000 0.436 178 D N 0.904 121.402 120.400 0.163 0.000 2.369 178 D HA -0.017 4.731 4.640 0.180 0.000 0.241 178 D C 0.985 177.359 176.300 0.123 0.000 1.271 178 D CA 0.209 54.369 54.000 0.267 0.000 0.942 178 D CB 1.007 42.102 40.800 0.493 0.000 1.129 178 D HN 0.612 nan 8.370 nan 0.000 0.476 179 T N -1.818 112.734 114.554 -0.005 0.000 3.107 179 T HA 0.203 4.661 4.350 0.180 0.000 0.249 179 T C 0.687 175.212 174.700 -0.292 0.000 1.096 179 T CA 0.017 61.987 62.100 -0.217 0.000 1.012 179 T CB -0.328 68.285 68.868 -0.425 0.000 0.977 179 T HN 0.207 nan 8.240 nan 0.000 0.527 180 F N 2.220 122.231 119.950 0.101 0.000 2.523 180 F HA 0.478 5.114 4.527 0.181 0.000 0.329 180 F C 0.821 176.655 175.800 0.057 0.000 1.061 180 F CA -1.376 56.638 58.000 0.024 0.000 0.967 180 F CB 1.644 40.600 39.000 -0.074 0.000 1.218 180 F HN 0.005 nan 8.300 nan 0.000 0.480 181 D N -2.017 118.521 120.400 0.230 0.000 2.407 181 D HA -0.003 4.745 4.640 0.180 0.000 0.208 181 D C 0.360 176.726 176.300 0.110 0.000 1.083 181 D CA 0.092 54.177 54.000 0.142 0.000 0.844 181 D CB -0.245 40.612 40.800 0.094 0.000 0.967 181 D HN 0.456 nan 8.370 nan 0.000 0.506 182 D N 0.190 120.646 120.400 0.094 0.000 2.462 182 D HA 0.042 4.790 4.640 0.180 0.000 0.221 182 D C 0.372 176.719 176.300 0.078 0.000 1.173 182 D CA -0.207 53.826 54.000 0.054 0.000 0.831 182 D CB -0.501 40.298 40.800 -0.002 0.000 1.001 182 D HN 0.164 nan 8.370 nan 0.000 0.499 183 T N -2.770 111.883 114.554 0.165 0.000 2.897 183 T HA 0.656 5.114 4.350 0.180 0.000 0.278 183 T C 0.007 174.876 174.700 0.281 0.000 0.981 183 T CA -0.540 61.728 62.100 0.280 0.000 0.973 183 T CB 1.673 70.852 68.868 0.518 0.000 1.092 183 T HN -0.084 nan 8.240 nan 0.000 0.543 184 T N 1.494 116.251 114.554 0.338 0.000 2.985 184 T HA 0.428 4.886 4.350 0.180 0.000 0.315 184 T C -0.159 174.604 174.700 0.104 0.000 1.001 184 T CA -0.514 61.691 62.100 0.175 0.000 1.016 184 T CB 0.201 69.126 68.868 0.094 0.000 0.993 184 T HN 0.582 nan 8.240 nan 0.000 0.454 185 I N 3.953 124.467 120.570 -0.094 0.000 2.416 185 I HA 0.177 4.455 4.170 0.180 0.000 0.288 185 I C 1.246 177.160 176.117 -0.338 0.000 1.051 185 I CA -0.333 60.718 61.300 -0.416 0.000 1.375 185 I CB 1.181 38.887 38.000 -0.490 0.000 1.407 185 I HN 0.602 nan 8.210 nan 0.000 0.516 186 L N 5.812 126.749 121.223 -0.476 0.000 2.095 186 L HA 0.215 4.663 4.340 0.180 0.000 0.204 186 L C 1.156 177.533 176.870 -0.822 0.000 1.080 186 L CA 0.768 55.176 54.840 -0.721 0.000 0.759 186 L CB -0.326 40.994 42.059 -1.232 0.000 0.914 186 L HN 0.911 nan 8.230 nan 0.000 0.439 187 G N -1.890 106.472 108.800 -0.731 0.000 2.350 187 G HA2 0.072 4.140 3.960 0.180 0.000 0.276 187 G HA3 0.072 4.140 3.960 0.180 0.000 0.276 187 G C -2.309 172.553 174.900 -0.062 0.000 1.313 187 G CA -0.465 44.328 45.100 -0.512 0.000 0.903 187 G HN 0.129 nan 8.290 nan 0.000 0.490 188 W N -0.922 120.522 121.300 0.240 0.000 2.719 188 W HA 0.866 5.633 4.660 0.179 0.000 0.352 188 W C -0.226 176.509 176.519 0.360 0.000 1.085 188 W CA -1.330 56.150 57.345 0.225 0.000 1.187 188 W CB 1.291 30.813 29.460 0.105 0.000 1.417 188 W HN 0.462 nan 8.180 nan 0.000 0.557 189 M N 3.209 123.068 119.600 0.431 0.000 2.321 189 M HA 0.536 5.124 4.480 0.180 0.000 0.315 189 M C -1.053 175.431 176.300 0.307 0.000 1.052 189 M CA -0.760 54.711 55.300 0.286 0.000 0.936 189 M CB 1.984 34.647 32.600 0.105 0.000 1.639 189 M HN 0.437 nan 8.290 nan 0.000 0.433 190 I N 2.090 122.872 120.570 0.353 0.000 2.509 190 I HA 0.263 4.541 4.170 0.180 0.000 0.293 190 I C -0.099 176.131 176.117 0.188 0.000 1.020 190 I CA -0.841 60.620 61.300 0.268 0.000 1.088 190 I CB 2.132 40.312 38.000 0.300 0.000 1.267 190 I HN 0.600 nan 8.210 nan 0.000 0.430 191 Q N 5.337 125.203 119.800 0.110 0.000 2.402 191 Q HA 0.275 4.723 4.340 0.180 0.000 0.238 191 Q C -0.916 175.130 176.000 0.077 0.000 1.126 191 Q CA 0.403 56.258 55.803 0.085 0.000 0.904 191 Q CB 0.818 29.588 28.738 0.054 0.000 1.357 191 Q HN 0.825 nan 8.270 nan 0.000 0.491 192 T N 1.767 116.379 114.554 0.097 0.000 2.853 192 T HA 0.233 4.691 4.350 0.180 0.000 0.311 192 T C 0.116 174.859 174.700 0.072 0.000 1.307 192 T CA -0.423 61.726 62.100 0.081 0.000 1.019 192 T CB 1.255 70.184 68.868 0.101 0.000 1.264 192 T HN 0.458 nan 8.240 nan 0.000 0.497 193 E N 1.007 121.236 120.200 0.049 0.000 2.435 193 E HA 0.042 4.500 4.350 0.180 0.000 0.195 193 E C 0.039 176.658 176.600 0.031 0.000 1.029 193 E CA 0.263 56.682 56.400 0.031 0.000 0.865 193 E CB 0.160 29.869 29.700 0.015 0.000 0.833 193 E HN 0.558 nan 8.360 nan 0.000 0.510 194 D N 1.047 121.478 120.400 0.052 0.000 2.339 194 D HA -0.012 4.736 4.640 0.180 0.000 0.256 194 D C 0.754 177.105 176.300 0.084 0.000 1.214 194 D CA 0.157 54.187 54.000 0.050 0.000 0.877 194 D CB 0.941 41.770 40.800 0.049 0.000 1.111 194 D HN -0.072 nan 8.370 nan 0.000 0.478 195 T N 0.472 115.042 114.554 0.026 0.000 3.144 195 T HA 0.064 4.522 4.350 0.180 0.000 0.249 195 T C 0.789 175.492 174.700 0.003 0.000 1.089 195 T CA -0.480 61.624 62.100 0.007 0.000 0.989 195 T CB -0.095 68.748 68.868 -0.042 0.000 0.992 195 T HN 0.459 nan 8.240 nan 0.000 0.540 196 E N 0.812 120.991 120.200 -0.035 0.000 2.415 196 E HA 0.018 4.475 4.350 0.180 0.000 0.263 196 E C -0.444 176.124 176.600 -0.054 0.000 0.995 196 E CA -0.226 56.038 56.400 -0.226 0.000 0.915 196 E CB -0.029 29.395 29.700 -0.461 0.000 0.951 196 E HN 0.593 nan 8.360 nan 0.000 0.449 197 Y N 0.358 120.767 120.300 0.182 0.000 4.929 197 Y HA -0.360 4.298 4.550 0.180 0.000 0.253 197 Y C 0.697 176.727 175.900 0.216 0.000 0.946 197 Y CA 0.409 58.655 58.100 0.243 0.000 1.905 197 Y CB -2.038 36.610 38.460 0.314 0.000 1.400 197 Y HN 0.574 nan 8.280 nan 0.000 0.531 198 S N 1.365 117.129 115.700 0.106 0.000 2.592 198 S HA 0.569 5.147 4.470 0.180 0.000 0.271 198 S C -0.015 174.429 174.600 -0.260 0.000 1.326 198 S CA -0.933 57.026 58.200 -0.402 0.000 1.024 198 S CB 1.340 64.216 63.200 -0.541 0.000 0.921 198 S HN 0.288 nan 8.310 nan 0.000 0.527 199 L N 2.390 123.394 121.223 -0.365 0.000 2.397 199 L HA 0.403 4.851 4.340 0.180 0.000 0.271 199 L C -2.071 174.656 176.870 -0.238 0.000 1.148 199 L CA -2.024 52.667 54.840 -0.249 0.000 0.825 199 L CB 0.140 42.022 42.059 -0.294 0.000 1.117 199 L HN 0.522 nan 8.230 nan 0.000 0.456 200 P HA 0.081 nan 4.420 nan 0.000 0.277 200 P C -1.056 176.160 177.300 -0.141 0.000 1.240 200 P CA -0.647 62.375 63.100 -0.130 0.000 0.798 200 P CB 0.522 32.172 31.700 -0.084 0.000 0.979 201 Q N 2.538 122.258 119.800 -0.133 0.000 2.311 201 Q HA 0.140 4.588 4.340 0.180 0.000 0.272 201 Q C -2.000 173.958 176.000 -0.071 0.000 1.012 201 Q CA -1.410 54.322 55.803 -0.119 0.000 0.891 201 Q CB -0.290 28.383 28.738 -0.109 0.000 1.201 201 Q HN 0.299 nan 8.270 nan 0.000 0.391 202 P HA -0.039 nan 4.420 nan 0.000 0.267 202 P C -1.381 175.928 177.300 0.015 0.000 1.200 202 P CA 0.440 63.544 63.100 0.007 0.000 0.772 202 P CB 0.515 32.247 31.700 0.054 0.000 0.855 203 E N 1.675 121.891 120.200 0.026 0.000 2.176 203 E HA 0.361 4.819 4.350 0.180 0.000 0.267 203 E C -0.311 176.324 176.600 0.057 0.000 0.893 203 E CA -0.930 55.490 56.400 0.034 0.000 0.761 203 E CB 2.022 31.736 29.700 0.023 0.000 1.133 203 E HN 0.412 nan 8.360 nan 0.000 0.409 204 I N 2.090 122.704 120.570 0.073 0.000 2.634 204 I HA 0.136 4.414 4.170 0.180 0.000 0.284 204 I C 0.097 176.257 176.117 0.072 0.000 1.124 204 I CA -0.147 61.202 61.300 0.082 0.000 1.417 204 I CB 0.579 38.634 38.000 0.092 0.000 1.396 204 I HN 0.626 nan 8.210 nan 0.000 0.571 205 A N 5.638 128.497 122.820 0.066 0.000 2.524 205 A HA 0.217 4.645 4.320 0.180 0.000 0.250 205 A C 1.397 179.018 177.584 0.062 0.000 1.078 205 A CA 0.407 52.478 52.037 0.057 0.000 0.761 205 A CB 0.185 19.214 19.000 0.049 0.000 1.012 205 A HN 1.081 nan 8.150 nan 0.000 0.500 206 G N 1.481 110.319 108.800 0.064 0.000 2.475 206 G HA2 -0.292 3.776 3.960 0.180 0.000 0.220 206 G HA3 -0.292 3.776 3.960 0.180 0.000 0.220 206 G C 1.228 176.165 174.900 0.060 0.000 1.125 206 G CA 1.373 46.516 45.100 0.071 0.000 0.755 206 G HN 0.850 nan 8.290 nan 0.000 0.565 207 E N 0.349 120.579 120.200 0.049 0.000 2.153 207 E HA -0.033 4.425 4.350 0.180 0.000 0.194 207 E C 2.371 178.996 176.600 0.042 0.000 0.988 207 E CA 0.616 57.041 56.400 0.042 0.000 0.811 207 E CB -0.382 29.339 29.700 0.036 0.000 0.746 207 E HN 0.472 nan 8.360 nan 0.000 0.466 208 L N -0.036 121.215 121.223 0.047 0.000 2.552 208 L HA 0.019 4.467 4.340 0.180 0.000 0.227 208 L C 1.497 178.392 176.870 0.041 0.000 1.146 208 L CA 0.262 55.131 54.840 0.047 0.000 0.858 208 L CB -0.049 42.044 42.059 0.057 0.000 0.969 208 L HN 0.183 nan 8.230 nan 0.000 0.451 209 L N -0.745 120.505 121.223 0.044 0.000 2.628 209 L HA 0.105 4.553 4.340 0.180 0.000 0.229 209 L C 0.639 177.527 176.870 0.030 0.000 1.137 209 L CA 0.006 54.868 54.840 0.036 0.000 0.909 209 L CB -0.004 42.089 42.059 0.056 0.000 1.137 209 L HN 0.075 nan 8.230 nan 0.000 0.470 210 K N 1.298 121.717 120.400 0.032 0.000 2.298 210 K HA 0.342 4.769 4.320 0.180 0.000 0.280 210 K C -0.301 176.312 176.600 0.020 0.000 1.032 210 K CA -0.117 56.187 56.287 0.029 0.000 0.958 210 K CB 1.193 33.712 32.500 0.031 0.000 0.978 210 K HN 0.036 nan 8.250 nan 0.000 0.472 211 I N 2.242 122.821 120.570 0.016 0.000 2.342 211 I HA 0.089 4.367 4.170 0.180 0.000 0.291 211 I C -0.040 176.121 176.117 0.073 0.000 1.010 211 I CA -0.180 61.131 61.300 0.018 0.000 1.308 211 I CB 1.565 39.541 38.000 -0.041 0.000 1.400 211 I HN 0.471 nan 8.210 nan 0.000 0.488 212 S N 3.648 119.401 115.700 0.088 0.000 2.549 212 S HA 0.623 5.200 4.470 0.180 0.000 0.297 212 S C 0.282 174.932 174.600 0.084 0.000 1.115 212 S CA -0.727 57.520 58.200 0.078 0.000 1.059 212 S CB 1.858 65.061 63.200 0.006 0.000 1.046 212 S HN 0.786 nan 8.310 nan 0.000 0.506 213 G N 0.467 109.266 108.800 -0.002 0.000 2.476 213 G HA2 0.654 4.722 3.960 0.180 0.000 0.286 213 G HA3 0.654 4.722 3.960 0.180 0.000 0.286 213 G C -0.638 173.991 174.900 -0.452 0.000 1.177 213 G CA -0.378 44.534 45.100 -0.313 0.000 0.870 213 G HN 0.939 nan 8.290 nan 0.000 0.528 214 A N 0.851 123.152 122.820 -0.866 0.000 2.593 214 A HA 0.912 5.340 4.320 0.180 0.000 0.290 214 A C -0.631 176.537 177.584 -0.692 0.000 1.126 214 A CA -0.827 50.737 52.037 -0.789 0.000 0.695 214 A CB 1.973 20.241 19.000 -1.221 0.000 1.290 214 A HN 0.754 nan 8.150 nan 0.000 0.414 215 R N -0.105 120.258 120.500 -0.229 0.000 2.621 215 R HA 0.676 5.124 4.340 0.180 0.000 0.284 215 R C -1.426 175.058 176.300 0.306 0.000 0.998 215 R CA -0.443 55.706 56.100 0.083 0.000 0.895 215 R CB 1.500 31.849 30.300 0.082 0.000 1.195 215 R HN 0.714 nan 8.270 nan 0.000 0.450 216 L N 1.775 123.258 121.223 0.432 0.000 2.421 216 L HA 0.365 4.813 4.340 0.180 0.000 0.263 216 L C 0.538 177.567 176.870 0.264 0.000 1.122 216 L CA -0.379 54.688 54.840 0.379 0.000 0.804 216 L CB 1.086 43.371 42.059 0.376 0.000 1.150 216 L HN 0.608 nan 8.230 nan 0.000 0.457 217 E N 2.109 122.409 120.200 0.168 0.000 2.324 217 E HA -0.065 4.393 4.350 0.180 0.000 0.271 217 E C -0.483 176.178 176.600 0.101 0.000 1.028 217 E CA -0.412 56.040 56.400 0.088 0.000 0.890 217 E CB 0.579 30.302 29.700 0.039 0.000 1.004 217 E HN 0.362 nan 8.360 nan 0.000 0.431 218 N N 4.624 123.311 118.700 -0.021 0.000 2.448 218 N HA 0.020 4.868 4.740 0.180 0.000 0.250 218 N C -0.816 174.635 175.510 -0.098 0.000 1.136 218 N CA 0.113 53.043 53.050 -0.199 0.000 0.953 218 N CB 0.409 38.568 38.487 -0.548 0.000 1.251 218 N HN 0.400 nan 8.380 nan 0.000 0.502 219 K N 1.527 121.935 120.400 0.014 0.000 2.593 219 K HA 0.252 4.680 4.320 0.180 0.000 0.208 219 K C 0.798 177.410 176.600 0.020 0.000 1.051 219 K CA -0.144 56.140 56.287 -0.006 0.000 1.111 219 K CB 0.395 32.883 32.500 -0.019 0.000 0.849 219 K HN 0.572 nan 8.250 nan 0.000 0.479 220 G N 1.757 110.601 108.800 0.073 0.000 2.155 220 G HA2 -0.370 3.698 3.960 0.180 0.000 0.257 220 G HA3 -0.370 3.698 3.960 0.180 0.000 0.257 220 G C 0.747 175.714 174.900 0.110 0.000 0.983 220 G CA 0.623 45.803 45.100 0.134 0.000 0.676 220 G HN 0.384 nan 8.290 nan 0.000 0.528 221 Q N -0.987 118.825 119.800 0.020 0.000 2.217 221 Q HA -0.046 4.402 4.340 0.180 0.000 0.209 221 Q C 1.637 177.296 176.000 -0.568 0.000 0.988 221 Q CA 2.027 57.601 55.803 -0.381 0.000 0.878 221 Q CB -0.232 28.048 28.738 -0.762 0.000 0.909 221 Q HN 0.742 nan 8.270 nan 0.000 0.424 222 F N -0.940 118.949 119.950 -0.102 0.000 2.668 222 F HA 0.188 4.822 4.527 0.178 0.000 0.301 222 F C 1.043 176.894 175.800 0.085 0.000 1.106 222 F CA -0.458 57.421 58.000 -0.202 0.000 1.289 222 F CB 0.447 39.061 39.000 -0.643 0.000 1.006 222 F HN -0.063 nan 8.300 nan 0.000 0.535 223 D N 0.453 121.007 120.400 0.257 0.000 2.310 223 D HA 0.003 4.750 4.640 0.180 0.000 0.212 223 D C 1.474 177.904 176.300 0.217 0.000 0.965 223 D CA 0.954 55.094 54.000 0.234 0.000 0.879 223 D CB 0.180 41.078 40.800 0.165 0.000 0.921 223 D HN 0.335 nan 8.370 nan 0.000 0.510 224 G N -0.890 108.049 108.800 0.233 0.000 3.286 224 G HA2 0.295 4.362 3.960 0.180 0.000 0.166 224 G HA3 0.295 4.362 3.960 0.180 0.000 0.166 224 G C -0.773 174.279 174.900 0.252 0.000 1.155 224 G CA -0.659 44.559 45.100 0.197 0.000 0.871 224 G HN -0.026 nan 8.290 nan 0.000 0.637 225 K N 2.295 122.784 120.400 0.148 0.000 2.183 225 K HA 0.114 4.541 4.320 0.180 0.000 0.272 225 K C 0.636 177.286 176.600 0.083 0.000 1.113 225 K CA -0.450 55.877 56.287 0.066 0.000 0.949 225 K CB 0.409 32.916 32.500 0.011 0.000 1.365 225 K HN 0.674 nan 8.250 nan 0.000 0.420 226 W N 3.887 125.238 121.300 0.085 0.000 3.139 226 W HA 0.142 4.908 4.660 0.176 0.000 0.260 226 W C -0.515 176.047 176.519 0.071 0.000 1.312 226 W CA -0.331 57.055 57.345 0.070 0.000 1.606 226 W CB -0.364 29.169 29.460 0.122 0.000 1.118 226 W HN 0.163 nan 8.180 nan 0.000 0.675 227 L N 2.247 123.157 121.223 -0.521 0.000 2.331 227 L HA 0.260 4.708 4.340 0.180 0.000 0.275 227 L C -0.099 176.659 176.870 -0.187 0.000 1.022 227 L CA -0.689 53.906 54.840 -0.408 0.000 0.812 227 L CB 1.235 42.944 42.059 -0.582 0.000 1.257 227 L HN -0.321 nan 8.230 nan 0.000 0.435 228 D N 1.699 122.038 120.400 -0.101 0.000 2.339 228 D HA 0.059 4.807 4.640 0.180 0.000 0.241 228 D C 0.722 176.992 176.300 -0.051 0.000 1.183 228 D CA 0.010 53.976 54.000 -0.056 0.000 0.859 228 D CB 1.163 41.947 40.800 -0.027 0.000 1.067 228 D HN 0.506 nan 8.370 nan 0.000 0.484 229 E N 2.401 122.574 120.200 -0.046 0.000 2.338 229 E HA -0.109 4.349 4.350 0.180 0.000 0.197 229 E C 1.352 177.942 176.600 -0.017 0.000 1.007 229 E CA 0.605 56.986 56.400 -0.032 0.000 0.849 229 E CB 0.411 30.093 29.700 -0.030 0.000 0.774 229 E HN 0.464 nan 8.360 nan 0.000 0.506 230 K N 0.923 121.315 120.400 -0.014 0.000 2.217 230 K HA -0.081 4.347 4.320 0.180 0.000 0.202 230 K C 0.579 177.176 176.600 -0.005 0.000 1.051 230 K CA 0.459 56.741 56.287 -0.008 0.000 0.952 230 K CB -0.057 32.439 32.500 -0.007 0.000 0.736 230 K HN 0.034 nan 8.250 nan 0.000 0.453 231 D N 1.370 121.766 120.400 -0.007 0.000 2.358 231 D HA 0.016 4.764 4.640 0.180 0.000 0.258 231 D C -1.921 174.383 176.300 0.007 0.000 1.223 231 D CA -2.115 51.884 54.000 -0.001 0.000 0.886 231 D CB 1.433 42.230 40.800 -0.004 0.000 1.120 231 D HN -0.138 nan 8.370 nan 0.000 0.482 232 P HA -0.148 nan 4.420 nan 0.000 0.218 232 P C 1.410 178.737 177.300 0.045 0.000 1.148 232 P CA 0.337 63.452 63.100 0.025 0.000 0.822 232 P CB 0.187 31.900 31.700 0.023 0.000 0.784 233 L N -0.063 121.189 121.223 0.049 0.000 2.005 233 L HA -0.141 4.307 4.340 0.180 0.000 0.207 233 L C 2.253 179.174 176.870 0.085 0.000 1.072 233 L CA 1.942 56.835 54.840 0.088 0.000 0.744 233 L CB -1.584 40.528 42.059 0.089 0.000 0.895 233 L HN -0.081 nan 8.230 nan 0.000 0.433 234 Q N -0.771 119.048 119.800 0.032 0.000 2.170 234 Q HA -0.211 4.237 4.340 0.180 0.000 0.203 234 Q C 2.058 178.074 176.000 0.025 0.000 0.976 234 Q CA 1.550 57.352 55.803 -0.002 0.000 0.858 234 Q CB -0.359 28.346 28.738 -0.055 0.000 0.907 234 Q HN 0.687 nan 8.270 nan 0.000 0.433 235 N N 0.191 118.902 118.700 0.018 0.000 2.216 235 N HA -0.116 4.732 4.740 0.180 0.000 0.183 235 N C 1.712 177.239 175.510 0.028 0.000 1.017 235 N CA 0.921 53.977 53.050 0.009 0.000 0.861 235 N CB 0.085 38.575 38.487 0.005 0.000 0.986 235 N HN 0.171 nan 8.380 nan 0.000 0.428 236 A N 0.323 123.183 122.820 0.067 0.000 1.933 236 A HA -0.181 4.247 4.320 0.180 0.000 0.218 236 A C 2.029 179.675 177.584 0.103 0.000 1.175 236 A CA 0.954 53.053 52.037 0.104 0.000 0.628 236 A CB -1.077 18.019 19.000 0.160 0.000 0.814 236 A HN 0.602 nan 8.150 nan 0.000 0.444 237 Y N 0.449 120.692 120.300 -0.094 0.000 2.181 237 Y HA -0.161 4.499 4.550 0.183 0.000 0.288 237 Y C 2.272 178.033 175.900 -0.232 0.000 1.146 237 Y CA 1.923 59.797 58.100 -0.377 0.000 1.164 237 Y CB -0.248 37.890 38.460 -0.537 0.000 0.982 237 Y HN 0.059 nan 8.280 nan 0.000 0.515 238 V N 0.748 120.606 119.914 -0.094 0.000 2.407 238 V HA -0.297 3.931 4.120 0.180 0.000 0.248 238 V C 2.296 178.301 176.094 -0.149 0.000 1.055 238 V CA 2.018 64.236 62.300 -0.136 0.000 1.049 238 V CB -0.599 31.185 31.823 -0.065 0.000 0.662 238 V HN 0.452 nan 8.190 nan 0.000 0.455 239 Q N -0.392 119.354 119.800 -0.090 0.000 2.226 239 Q HA -0.077 4.371 4.340 0.180 0.000 0.204 239 Q C 2.203 178.159 176.000 -0.074 0.000 0.975 239 Q CA 1.699 57.468 55.803 -0.057 0.000 0.866 239 Q CB -0.276 28.454 28.738 -0.014 0.000 0.915 239 Q HN 0.679 nan 8.270 nan 0.000 0.440 240 A N -0.110 122.638 122.820 -0.120 0.000 2.169 240 A HA 0.063 4.491 4.320 0.180 0.000 0.210 240 A C 1.356 178.831 177.584 -0.182 0.000 1.168 240 A CA 0.331 52.313 52.037 -0.093 0.000 0.813 240 A CB 0.346 19.381 19.000 0.060 0.000 0.861 240 A HN 0.225 nan 8.150 nan 0.000 0.481 241 N N -1.617 116.885 118.700 -0.330 0.000 2.149 241 N HA 0.256 5.104 4.740 0.180 0.000 0.229 241 N C 0.776 176.184 175.510 -0.170 0.000 1.284 241 N CA 0.887 53.756 53.050 -0.302 0.000 0.864 241 N CB 1.441 39.569 38.487 -0.598 0.000 1.169 241 N HN 0.553 nan 8.380 nan 0.000 0.478 242 G N 1.562 110.263 108.800 -0.164 0.000 2.660 242 G HA2 -0.209 3.858 3.960 0.180 0.000 0.247 242 G HA3 -0.209 3.858 3.960 0.180 0.000 0.247 242 G C -0.706 174.169 174.900 -0.041 0.000 1.328 242 G CA -0.635 44.426 45.100 -0.065 0.000 0.884 242 G HN 0.065 nan 8.290 nan 0.000 0.531 243 Q N 0.005 119.806 119.800 0.001 0.000 3.141 243 Q HA 0.387 4.835 4.340 0.180 0.000 0.304 243 Q C 0.206 176.358 176.000 0.253 0.000 1.305 243 Q CA 0.366 56.144 55.803 -0.042 0.000 0.929 243 Q CB 0.078 28.817 28.738 0.002 0.000 1.701 243 Q HN 0.574 nan 8.270 nan 0.000 0.483 244 V N 1.104 121.174 119.914 0.260 0.000 2.789 244 V HA 0.281 4.509 4.120 0.180 0.000 0.311 244 V C 0.251 176.598 176.094 0.422 0.000 1.073 244 V CA -0.513 62.006 62.300 0.365 0.000 0.921 244 V CB 2.057 33.992 31.823 0.187 0.000 1.009 244 V HN 0.284 nan 8.190 nan 0.000 0.426 245 I N 3.391 124.197 120.570 0.394 0.000 3.518 245 I HA 0.348 4.626 4.170 0.180 0.000 0.260 245 I C 0.637 176.825 176.117 0.119 0.000 1.148 245 I CA 0.895 62.354 61.300 0.265 0.000 1.440 245 I CB 0.410 38.538 38.000 0.213 0.000 1.485 245 I HN 0.924 nan 8.210 nan 0.000 0.456 246 N N -1.535 117.196 118.700 0.052 0.000 2.831 246 N HA 0.227 5.075 4.740 0.180 0.000 0.276 246 N C 0.061 175.594 175.510 0.039 0.000 1.416 246 N CA -0.562 52.506 53.050 0.030 0.000 0.799 246 N CB 1.023 39.504 38.487 -0.010 0.000 1.554 246 N HN -0.021 nan 8.380 nan 0.000 0.541 247 Q N -0.901 118.925 119.800 0.042 0.000 2.224 247 Q HA -0.071 4.377 4.340 0.180 0.000 0.203 247 Q C -0.770 175.259 176.000 0.049 0.000 0.970 247 Q CA 1.393 57.224 55.803 0.047 0.000 0.865 247 Q CB -0.001 28.760 28.738 0.039 0.000 0.922 247 Q HN 0.530 nan 8.270 nan 0.000 0.445 248 D N -1.371 119.053 120.400 0.040 0.000 2.328 248 D HA 0.098 4.846 4.640 0.180 0.000 0.243 248 D C -2.232 174.078 176.300 0.017 0.000 1.324 248 D CA -2.014 52.029 54.000 0.073 0.000 0.966 248 D CB 1.254 42.118 40.800 0.107 0.000 1.324 248 D HN -0.179 nan 8.370 nan 0.000 0.549 249 P HA -0.148 nan 4.420 nan 0.000 0.223 249 P C 0.736 177.805 177.300 -0.385 0.000 1.144 249 P CA 0.813 63.595 63.100 -0.531 0.000 0.783 249 P CB 0.017 30.890 31.700 -1.378 0.000 0.771 250 Y N -1.683 118.648 120.300 0.052 0.000 2.544 250 Y HA 0.067 4.726 4.550 0.181 0.000 0.286 250 Y C 1.445 177.518 175.900 0.288 0.000 1.141 250 Y CA 0.110 58.337 58.100 0.211 0.000 1.299 250 Y CB -0.667 37.894 38.460 0.167 0.000 1.030 250 Y HN 0.080 nan 8.280 nan 0.000 0.543 251 H N 0.171 119.377 119.070 0.227 0.000 2.458 251 H HA 0.424 5.089 4.556 0.181 0.000 0.330 251 H C -0.755 174.632 175.328 0.098 0.000 1.111 251 H CA -1.158 54.944 56.048 0.090 0.000 1.245 251 H CB 0.562 30.284 29.762 -0.067 0.000 1.456 251 H HN 0.069 nan 8.280 nan 0.000 0.488 252 Y N 1.800 121.607 120.300 -0.822 0.000 2.744 252 Y HA 0.515 5.175 4.550 0.182 0.000 0.330 252 Y C -2.098 173.314 175.900 -0.813 0.000 1.263 252 Y CA -1.463 56.279 58.100 -0.598 0.000 1.065 252 Y CB 0.778 39.065 38.460 -0.287 0.000 1.306 252 Y HN 0.518 nan 8.280 nan 0.000 0.459 253 Y N 0.134 120.282 120.300 -0.252 0.000 2.570 253 Y HA 0.696 5.353 4.550 0.179 0.000 0.345 253 Y C -0.067 175.753 175.900 -0.134 0.000 1.014 253 Y CA -0.573 57.370 58.100 -0.261 0.000 1.063 253 Y CB 2.670 41.051 38.460 -0.131 0.000 1.272 253 Y HN 0.799 nan 8.280 nan 0.000 0.477 254 T N 0.623 115.192 114.554 0.025 0.000 2.907 254 T HA 0.851 5.309 4.350 0.180 0.000 0.292 254 T C -0.841 173.861 174.700 0.003 0.000 1.043 254 T CA -0.740 61.367 62.100 0.011 0.000 1.003 254 T CB 1.381 70.249 68.868 0.000 0.000 1.084 254 T HN 0.665 nan 8.240 nan 0.000 0.483 255 I N -0.940 119.613 120.570 -0.028 0.000 3.002 255 I HA 0.775 5.053 4.170 0.180 0.000 0.310 255 I C 0.109 176.214 176.117 -0.020 0.000 1.087 255 I CA -1.279 60.007 61.300 -0.023 0.000 1.017 255 I CB 2.298 40.274 38.000 -0.040 0.000 1.226 255 I HN 0.840 nan 8.210 nan 0.000 0.443 256 T N -1.332 113.225 114.554 0.005 0.000 2.882 256 T HA 0.291 4.749 4.350 0.180 0.000 0.287 256 T C 0.695 175.421 174.700 0.043 0.000 1.014 256 T CA -0.328 61.790 62.100 0.030 0.000 1.049 256 T CB 1.489 70.385 68.868 0.047 0.000 1.001 256 T HN 0.781 nan 8.240 nan 0.000 0.525 257 E N 0.774 121.026 120.200 0.087 0.000 2.160 257 E HA -0.130 4.328 4.350 0.180 0.000 0.195 257 E C 2.340 179.011 176.600 0.117 0.000 0.991 257 E CA 1.361 57.846 56.400 0.141 0.000 0.810 257 E CB -0.140 29.680 29.700 0.200 0.000 0.742 257 E HN 0.697 nan 8.360 nan 0.000 0.466 258 S N 0.685 116.452 115.700 0.110 0.000 2.383 258 S HA -0.147 4.431 4.470 0.180 0.000 0.227 258 S C 2.109 176.745 174.600 0.059 0.000 1.026 258 S CA 0.910 59.175 58.200 0.109 0.000 0.981 258 S CB -0.114 63.157 63.200 0.118 0.000 0.818 258 S HN 0.378 nan 8.310 nan 0.000 0.472 259 A N 1.522 124.364 122.820 0.036 0.000 1.902 259 A HA -0.138 4.290 4.320 0.180 0.000 0.217 259 A C 2.069 179.628 177.584 -0.043 0.000 1.181 259 A CA 1.486 53.521 52.037 -0.004 0.000 0.623 259 A CB -0.552 18.440 19.000 -0.013 0.000 0.818 259 A HN 0.528 nan 8.150 nan 0.000 0.443 260 E N -0.324 119.863 120.200 -0.021 0.000 2.110 260 E HA -0.255 4.203 4.350 0.180 0.000 0.193 260 E C 2.172 178.706 176.600 -0.109 0.000 0.988 260 E CA 1.443 57.818 56.400 -0.042 0.000 0.804 260 E CB -0.122 29.611 29.700 0.054 0.000 0.745 260 E HN 0.779 nan 8.360 nan 0.000 0.458 261 Q N 0.117 119.885 119.800 -0.054 0.000 2.124 261 Q HA -0.213 4.235 4.340 0.180 0.000 0.202 261 Q C 2.030 177.969 176.000 -0.101 0.000 0.977 261 Q CA 1.637 57.387 55.803 -0.088 0.000 0.850 261 Q CB -0.058 28.658 28.738 -0.035 0.000 0.901 261 Q HN 0.134 nan 8.270 nan 0.000 0.429 262 E N 0.776 120.940 120.200 -0.060 0.000 2.072 262 E HA -0.137 4.321 4.350 0.180 0.000 0.191 262 E C 1.688 178.190 176.600 -0.163 0.000 0.985 262 E CA 0.907 57.282 56.400 -0.041 0.000 0.801 262 E CB -0.126 29.575 29.700 0.002 0.000 0.750 262 E HN 0.285 nan 8.360 nan 0.000 0.452 263 L N 0.051 121.132 121.223 -0.236 0.000 2.131 263 L HA -0.133 4.315 4.340 0.180 0.000 0.210 263 L C 2.368 179.055 176.870 -0.306 0.000 1.092 263 L CA 0.894 55.526 54.840 -0.347 0.000 0.759 263 L CB -0.315 41.574 42.059 -0.284 0.000 0.903 263 L HN 0.224 nan 8.230 nan 0.000 0.435 264 I N -0.454 119.874 120.570 -0.403 0.000 2.252 264 I HA -0.280 3.998 4.170 0.180 0.000 0.245 264 I C 2.472 178.489 176.117 -0.166 0.000 1.102 264 I CA 1.343 62.333 61.300 -0.517 0.000 1.385 264 I CB -0.247 37.362 38.000 -0.651 0.000 1.064 264 I HN 0.202 nan 8.210 nan 0.000 0.414 265 K N 0.994 121.338 120.400 -0.093 0.000 2.025 265 K HA -0.106 4.322 4.320 0.180 0.000 0.207 265 K C 2.296 178.957 176.600 0.102 0.000 1.049 265 K CA 1.498 57.821 56.287 0.059 0.000 0.933 265 K CB -0.322 32.242 32.500 0.108 0.000 0.714 265 K HN 0.271 nan 8.250 nan 0.000 0.438 266 A N 1.139 123.906 122.820 -0.089 0.000 1.940 266 A HA -0.166 4.262 4.320 0.180 0.000 0.219 266 A C 2.233 179.754 177.584 -0.105 0.000 1.176 266 A CA 2.046 53.854 52.037 -0.381 0.000 0.631 266 A CB -0.948 17.397 19.000 -1.092 0.000 0.814 266 A HN 0.261 nan 8.150 nan 0.000 0.446 267 T N 0.054 114.601 114.554 -0.012 0.000 2.737 267 T HA -0.125 4.333 4.350 0.180 0.000 0.265 267 T C 1.858 176.639 174.700 0.135 0.000 1.038 267 T CA 1.751 63.916 62.100 0.109 0.000 1.144 267 T CB -0.432 68.564 68.868 0.213 0.000 0.866 267 T HN 0.643 nan 8.240 nan 0.000 0.434 268 N N 0.539 119.343 118.700 0.174 0.000 2.084 268 N HA -0.081 4.767 4.740 0.180 0.000 0.190 268 N C 1.945 177.626 175.510 0.284 0.000 1.030 268 N CA 1.158 54.353 53.050 0.241 0.000 0.849 268 N CB -0.035 38.605 38.487 0.255 0.000 1.012 268 N HN 0.459 nan 8.380 nan 0.000 0.423 269 E N 0.422 120.788 120.200 0.276 0.000 2.072 269 E HA -0.123 4.335 4.350 0.180 0.000 0.191 269 E C 1.798 178.374 176.600 -0.039 0.000 0.985 269 E CA 0.700 57.162 56.400 0.103 0.000 0.801 269 E CB -0.014 29.809 29.700 0.205 0.000 0.750 269 E HN 0.321 nan 8.360 nan 0.000 0.452 270 L N -0.005 121.227 121.223 0.014 0.000 2.131 270 L HA -0.192 4.256 4.340 0.180 0.000 0.210 270 L C 2.563 179.478 176.870 0.074 0.000 1.092 270 L CA 1.352 56.184 54.840 -0.012 0.000 0.759 270 L CB -0.475 41.586 42.059 0.003 0.000 0.903 270 L HN 0.306 nan 8.230 nan 0.000 0.435 271 H N 0.424 119.500 119.070 0.011 0.000 2.293 271 H HA -0.166 4.499 4.556 0.182 0.000 0.300 271 H C 2.184 177.637 175.328 0.208 0.000 1.082 271 H CA 1.813 57.921 56.048 0.101 0.000 1.308 271 H CB -0.060 29.780 29.762 0.130 0.000 1.375 271 H HN 0.140 nan 8.280 nan 0.000 0.495 272 L N -0.512 120.797 121.223 0.142 0.000 2.079 272 L HA -0.211 4.237 4.340 0.180 0.000 0.210 272 L C 2.682 179.630 176.870 0.131 0.000 1.081 272 L CA 1.554 56.463 54.840 0.116 0.000 0.752 272 L CB -0.455 41.686 42.059 0.137 0.000 0.896 272 L HN 0.392 nan 8.230 nan 0.000 0.433 273 M N -1.635 117.924 119.600 -0.069 0.000 2.086 273 M HA -0.235 4.353 4.480 0.180 0.000 0.261 273 M C 2.330 178.648 176.300 0.030 0.000 1.067 273 M CA 1.980 57.123 55.300 -0.261 0.000 1.116 273 M CB -0.522 31.551 32.600 -0.879 0.000 1.348 273 M HN 0.069 nan 8.290 nan 0.000 0.407 274 Y N 0.549 120.839 120.300 -0.016 0.000 2.224 274 Y HA -0.196 4.462 4.550 0.181 0.000 0.289 274 Y C 2.113 178.040 175.900 0.044 0.000 1.146 274 Y CA 1.361 59.508 58.100 0.078 0.000 1.182 274 Y CB -0.406 38.184 38.460 0.217 0.000 0.983 274 Y HN 0.165 nan 8.280 nan 0.000 0.524 275 L N -1.290 120.011 121.223 0.130 0.000 2.056 275 L HA -0.259 4.189 4.340 0.180 0.000 0.207 275 L C 2.378 179.257 176.870 0.014 0.000 1.078 275 L CA 1.172 56.066 54.840 0.091 0.000 0.749 275 L CB -0.685 41.353 42.059 -0.034 0.000 0.901 275 L HN 0.383 nan 8.230 nan 0.000 0.433 276 H N -0.130 119.035 119.070 0.159 0.000 2.353 276 H HA -0.085 4.578 4.556 0.180 0.000 0.300 276 H C 2.304 177.670 175.328 0.064 0.000 1.090 276 H CA 1.495 57.634 56.048 0.151 0.000 1.327 276 H CB 0.006 29.916 29.762 0.247 0.000 1.383 276 H HN 0.361 nan 8.280 nan 0.000 0.508 277 A N 0.532 123.442 122.820 0.150 0.000 1.930 277 A HA -0.140 4.287 4.320 0.180 0.000 0.217 277 A C 2.615 180.129 177.584 -0.117 0.000 1.175 277 A CA 1.907 53.963 52.037 0.032 0.000 0.627 277 A CB -0.811 18.193 19.000 0.007 0.000 0.815 277 A HN 0.355 nan 8.150 nan 0.000 0.443 278 T N -0.367 114.053 114.554 -0.224 0.000 2.746 278 T HA -0.153 4.305 4.350 0.180 0.000 0.267 278 T C 1.655 175.874 174.700 -0.800 0.000 1.039 278 T CA 1.806 63.565 62.100 -0.570 0.000 1.142 278 T CB -0.373 67.998 68.868 -0.828 0.000 0.866 278 T HN 0.699 nan 8.240 nan 0.000 0.444 279 D N 0.543 120.619 120.400 -0.540 0.000 2.117 279 D HA -0.059 4.689 4.640 0.180 0.000 0.198 279 D C 2.186 178.361 176.300 -0.210 0.000 0.982 279 D CA 0.954 54.780 54.000 -0.291 0.000 0.828 279 D CB -0.035 40.867 40.800 0.171 0.000 0.967 279 D HN 0.249 nan 8.370 nan 0.000 0.464 280 K N -0.094 120.224 120.400 -0.138 0.000 2.057 280 K HA -0.131 4.296 4.320 0.180 0.000 0.207 280 K C 1.976 178.481 176.600 -0.157 0.000 1.049 280 K CA 1.091 57.318 56.287 -0.100 0.000 0.931 280 K CB -0.123 32.348 32.500 -0.049 0.000 0.714 280 K HN 0.040 nan 8.250 nan 0.000 0.440 281 V N 1.964 121.739 119.914 -0.230 0.000 2.255 281 V HA -0.277 3.951 4.120 0.180 0.000 0.247 281 V C 2.275 178.135 176.094 -0.390 0.000 1.051 281 V CA 1.788 63.907 62.300 -0.302 0.000 1.018 281 V CB -0.393 31.118 31.823 -0.521 0.000 0.641 281 V HN 0.356 nan 8.190 nan 0.000 0.445 282 L N -0.664 120.265 121.223 -0.490 0.000 2.450 282 L HA -0.138 4.310 4.340 0.180 0.000 0.224 282 L C 2.140 178.833 176.870 -0.295 0.000 1.149 282 L CA 1.275 55.835 54.840 -0.467 0.000 0.816 282 L CB -0.539 41.180 42.059 -0.567 0.000 0.932 282 L HN 0.317 nan 8.230 nan 0.000 0.449 283 K N -0.805 119.467 120.400 -0.213 0.000 2.374 283 K HA 0.040 4.468 4.320 0.180 0.000 0.196 283 K C -0.176 176.358 176.600 -0.111 0.000 1.023 283 K CA 0.025 56.237 56.287 -0.125 0.000 1.103 283 K CB 0.327 32.783 32.500 -0.074 0.000 0.848 283 K HN 0.019 nan 8.250 nan 0.000 0.528 284 D N 0.272 120.583 120.400 -0.148 0.000 2.602 284 D HA 0.069 4.817 4.640 0.180 0.000 0.245 284 D C -0.160 176.055 176.300 -0.142 0.000 1.325 284 D CA -0.327 53.610 54.000 -0.105 0.000 0.952 284 D CB 1.360 42.118 40.800 -0.071 0.000 1.317 284 D HN -0.181 nan 8.370 nan 0.000 0.577 285 D N 2.013 122.357 120.400 -0.093 0.000 2.182 285 D HA -0.140 4.608 4.640 0.180 0.000 0.201 285 D C 1.308 177.611 176.300 0.005 0.000 0.986 285 D CA 0.778 54.742 54.000 -0.060 0.000 0.847 285 D CB 0.318 41.214 40.800 0.159 0.000 0.942 285 D HN 0.428 nan 8.370 nan 0.000 0.467 286 N N 0.109 118.811 118.700 0.004 0.000 2.270 286 N HA -0.044 4.804 4.740 0.180 0.000 0.181 286 N C 2.006 177.510 175.510 -0.009 0.000 1.016 286 N CA 0.404 53.460 53.050 0.010 0.000 0.870 286 N CB -0.024 38.457 38.487 -0.010 0.000 0.979 286 N HN 0.294 nan 8.380 nan 0.000 0.431 287 L N 0.074 121.285 121.223 -0.021 0.000 2.102 287 L HA -0.018 4.430 4.340 0.180 0.000 0.202 287 L C 2.228 179.163 176.870 0.108 0.000 1.076 287 L CA 0.310 55.176 54.840 0.043 0.000 0.761 287 L CB -0.509 41.581 42.059 0.052 0.000 0.921 287 L HN 0.057 nan 8.230 nan 0.000 0.444 288 L N 1.046 122.197 121.223 -0.120 0.000 2.081 288 L HA -0.207 4.241 4.340 0.180 0.000 0.212 288 L C 2.615 179.508 176.870 0.039 0.000 1.080 288 L CA 2.024 56.695 54.840 -0.283 0.000 0.754 288 L CB -0.833 40.695 42.059 -0.885 0.000 0.893 288 L HN 0.195 nan 8.230 nan 0.000 0.433 289 A N -0.820 122.076 122.820 0.126 0.000 2.084 289 A HA -0.188 4.240 4.320 0.180 0.000 0.221 289 A C 2.199 179.921 177.584 0.231 0.000 1.161 289 A CA 1.890 54.135 52.037 0.346 0.000 0.653 289 A CB -0.914 18.259 19.000 0.288 0.000 0.802 289 A HN 0.563 nan 8.150 nan 0.000 0.457 290 L N -2.307 119.024 121.223 0.181 0.000 2.376 290 L HA -0.027 4.421 4.340 0.180 0.000 0.219 290 L C 1.494 178.320 176.870 -0.073 0.000 1.133 290 L CA 0.454 55.301 54.840 0.012 0.000 0.816 290 L CB -0.324 41.663 42.059 -0.119 0.000 0.933 290 L HN 0.355 nan 8.230 nan 0.000 0.449 291 F N -0.548 119.429 119.950 0.046 0.000 2.797 291 F HA 0.017 4.651 4.527 0.180 0.000 0.302 291 F C 0.885 176.742 175.800 0.095 0.000 1.130 291 F CA -0.033 58.002 58.000 0.058 0.000 1.387 291 F CB -0.426 38.582 39.000 0.013 0.000 1.107 291 F HN 0.049 nan 8.300 nan 0.000 0.577 292 D N 1.083 121.622 120.400 0.232 0.000 2.723 292 D HA -0.230 4.518 4.640 0.180 0.000 0.236 292 D C -0.380 176.034 176.300 0.190 0.000 1.138 292 D CA 0.433 54.540 54.000 0.178 0.000 0.676 292 D CB -1.268 39.609 40.800 0.128 0.000 1.069 292 D HN 0.248 nan 8.370 nan 0.000 0.430 293 I N 0.236 120.940 120.570 0.224 0.000 2.354 293 I HA 0.340 4.618 4.170 0.180 0.000 0.292 293 I C -1.807 174.335 176.117 0.043 0.000 0.989 293 I CA -2.200 59.133 61.300 0.054 0.000 1.188 293 I CB 1.610 39.629 38.000 0.031 0.000 1.342 293 I HN -0.154 nan 8.210 nan 0.000 0.457 294 P HA -0.038 nan 4.420 nan 0.000 0.258 294 P C 0.298 177.387 177.300 -0.352 0.000 1.172 294 P CA 0.281 63.258 63.100 -0.206 0.000 0.762 294 P CB 0.396 31.976 31.700 -0.200 0.000 0.764 295 K N 2.820 122.839 120.400 -0.634 0.000 2.113 295 K HA -0.206 4.222 4.320 0.180 0.000 0.208 295 K C 1.713 177.916 176.600 -0.662 0.000 1.047 295 K CA 1.193 56.716 56.287 -1.273 0.000 0.928 295 K CB -0.434 31.402 32.500 -1.106 0.000 0.716 295 K HN 0.370 nan 8.250 nan 0.000 0.446 296 I N 1.236 121.595 120.570 -0.351 0.000 2.423 296 I HA -0.238 4.040 4.170 0.180 0.000 0.254 296 I C 1.515 177.572 176.117 -0.101 0.000 1.151 296 I CA 1.439 62.633 61.300 -0.176 0.000 1.421 296 I CB 0.058 37.982 38.000 -0.127 0.000 1.079 296 I HN 0.105 nan 8.210 nan 0.000 0.431 297 L N -1.605 119.554 121.223 -0.107 0.000 2.509 297 L HA -0.067 4.381 4.340 0.180 0.000 0.222 297 L C 1.915 178.846 176.870 0.101 0.000 1.123 297 L CA -0.109 54.704 54.840 -0.045 0.000 0.856 297 L CB -0.580 41.366 42.059 -0.189 0.000 0.985 297 L HN 0.319 nan 8.230 nan 0.000 0.456 298 W N 1.160 122.376 121.300 -0.140 0.000 2.304 298 W HA -0.146 4.622 4.660 0.180 0.000 0.315 298 W C -0.247 176.225 176.519 -0.078 0.000 1.233 298 W CA 1.107 58.383 57.345 -0.115 0.000 1.261 298 W CB -2.349 27.057 29.460 -0.090 0.000 1.150 298 W HN 0.151 nan 8.180 nan 0.000 0.494 299 P HA -0.143 nan 4.420 nan 0.000 0.217 299 P C 1.825 179.162 177.300 0.061 0.000 1.150 299 P CA 1.872 65.029 63.100 0.095 0.000 0.832 299 P CB -0.026 31.719 31.700 0.076 0.000 0.787 300 R N -0.827 119.702 120.500 0.048 0.000 2.090 300 R HA -0.014 4.434 4.340 0.180 0.000 0.228 300 R C 2.166 178.473 176.300 0.013 0.000 1.110 300 R CA 0.744 56.862 56.100 0.030 0.000 0.973 300 R CB -1.603 28.709 30.300 0.020 0.000 0.869 300 R HN 0.230 nan 8.270 nan 0.000 0.440 301 L N 1.259 122.472 121.223 -0.016 0.000 2.046 301 L HA -0.144 4.304 4.340 0.180 0.000 0.208 301 L C 2.253 179.135 176.870 0.020 0.000 1.077 301 L CA 1.774 56.589 54.840 -0.042 0.000 0.747 301 L CB -0.277 41.715 42.059 -0.112 0.000 0.896 301 L HN -0.048 nan 8.230 nan 0.000 0.432 302 R N -0.942 119.560 120.500 0.004 0.000 2.075 302 R HA -0.080 4.368 4.340 0.180 0.000 0.232 302 R C 2.339 178.693 176.300 0.091 0.000 1.126 302 R CA 1.468 57.589 56.100 0.034 0.000 0.963 302 R CB -0.420 29.881 30.300 0.002 0.000 0.858 302 R HN 0.384 nan 8.270 nan 0.000 0.435 303 L N 0.043 121.306 121.223 0.067 0.000 2.017 303 L HA -0.215 4.233 4.340 0.180 0.000 0.208 303 L C 2.567 179.484 176.870 0.077 0.000 1.073 303 L CA 1.513 56.390 54.840 0.061 0.000 0.745 303 L CB -0.518 41.575 42.059 0.056 0.000 0.894 303 L HN 0.287 nan 8.230 nan 0.000 0.432 304 S N -0.519 115.252 115.700 0.118 0.000 2.359 304 S HA -0.275 4.303 4.470 0.180 0.000 0.224 304 S C 1.882 176.624 174.600 0.237 0.000 1.035 304 S CA 1.435 59.749 58.200 0.190 0.000 1.018 304 S CB -0.491 62.837 63.200 0.212 0.000 0.876 304 S HN 0.602 nan 8.310 nan 0.000 0.448 305 W N 1.309 122.594 121.300 -0.025 0.000 2.358 305 W HA -0.129 4.638 4.660 0.180 0.000 0.303 305 W C 1.976 178.302 176.519 -0.321 0.000 1.208 305 W CA 1.304 58.460 57.345 -0.314 0.000 1.274 305 W CB -0.368 28.914 29.460 -0.296 0.000 1.138 305 W HN 0.387 nan 8.180 nan 0.000 0.515 306 Q N 0.521 120.212 119.800 -0.181 0.000 2.119 306 Q HA -0.176 4.272 4.340 0.180 0.000 0.201 306 Q C 2.174 178.005 176.000 -0.282 0.000 0.972 306 Q CA 1.947 57.584 55.803 -0.277 0.000 0.847 306 Q CB -0.455 28.232 28.738 -0.086 0.000 0.903 306 Q HN 0.585 nan 8.270 nan 0.000 0.433 307 R N -0.745 119.644 120.500 -0.185 0.000 2.365 307 R HA 0.241 4.689 4.340 0.180 0.000 0.223 307 R C 0.719 176.851 176.300 -0.280 0.000 0.899 307 R CA 0.006 56.012 56.100 -0.156 0.000 1.059 307 R CB 0.570 30.856 30.300 -0.023 0.000 1.086 307 R HN 0.004 nan 8.270 nan 0.000 0.522 308 R N 0.848 121.148 120.500 -0.333 0.000 2.616 308 R HA 0.243 4.691 4.340 0.180 0.000 0.427 308 R C 1.199 177.371 176.300 -0.214 0.000 1.030 308 R CA -0.251 55.536 56.100 -0.523 0.000 1.133 308 R CB 0.564 30.861 30.300 -0.005 0.000 1.444 308 R HN 0.050 nan 8.270 nan 0.000 0.578 309 R N 0.626 120.773 120.500 -0.588 0.000 2.139 309 R HA -0.143 4.305 4.340 0.180 0.000 0.243 309 R C 0.788 176.971 176.300 -0.196 0.000 1.145 309 R CA 1.475 57.069 56.100 -0.843 0.000 0.976 309 R CB 0.032 29.473 30.300 -1.432 0.000 0.866 309 R HN 0.322 nan 8.270 nan 0.000 0.449 310 H N -1.148 117.880 119.070 -0.071 0.000 2.529 310 H HA 0.073 4.737 4.556 0.181 0.000 0.277 310 H C 0.481 176.059 175.328 0.417 0.000 1.004 310 H CA 0.461 56.616 56.048 0.177 0.000 1.167 310 H CB 0.265 30.129 29.762 0.170 0.000 1.445 310 H HN 0.528 nan 8.280 nan 0.000 0.554 311 H N -0.776 118.551 119.070 0.429 0.000 2.539 311 H HA 0.111 4.775 4.556 0.180 0.000 0.269 311 H C 0.933 176.492 175.328 0.385 0.000 0.980 311 H CA -0.430 55.860 56.048 0.404 0.000 1.152 311 H CB 0.789 30.778 29.762 0.377 0.000 1.407 311 H HN 0.118 nan 8.280 nan 0.000 0.564 312 M N 1.873 121.771 119.600 0.496 0.000 2.252 312 M HA -0.058 4.530 4.480 0.180 0.000 0.348 312 M C 0.322 176.725 176.300 0.172 0.000 1.334 312 M CA 0.032 55.514 55.300 0.304 0.000 1.071 312 M CB 0.562 33.371 32.600 0.348 0.000 1.763 312 M HN 0.196 nan 8.290 nan 0.000 0.452 313 I N 2.301 122.901 120.570 0.050 0.000 2.385 313 I HA 0.075 4.353 4.170 0.180 0.000 0.244 313 I C 1.220 177.300 176.117 -0.062 0.000 1.089 313 I CA 1.003 62.177 61.300 -0.209 0.000 1.410 313 I CB -0.406 37.205 38.000 -0.649 0.000 1.117 313 I HN 0.700 nan 8.210 nan 0.000 0.429 314 T N -0.389 114.215 114.554 0.083 0.000 2.932 314 T HA 0.675 5.133 4.350 0.180 0.000 0.318 314 T C -0.697 174.178 174.700 0.292 0.000 1.265 314 T CA -0.314 61.912 62.100 0.211 0.000 1.036 314 T CB 1.865 70.912 68.868 0.299 0.000 1.209 314 T HN 0.395 nan 8.240 nan 0.000 0.484 315 G N 2.020 111.035 108.800 0.357 0.000 2.727 315 G HA2 0.746 4.814 3.960 0.180 0.000 0.289 315 G HA3 0.746 4.814 3.960 0.180 0.000 0.289 315 G C -1.773 173.361 174.900 0.390 0.000 1.418 315 G CA -0.677 44.629 45.100 0.343 0.000 0.818 315 G HN 0.708 nan 8.290 nan 0.000 0.486 316 R N 0.128 120.811 120.500 0.305 0.000 2.564 316 R HA 0.518 4.966 4.340 0.180 0.000 0.284 316 R C -1.390 174.980 176.300 0.118 0.000 1.031 316 R CA -0.668 55.485 56.100 0.089 0.000 0.904 316 R CB 1.914 32.170 30.300 -0.074 0.000 1.199 316 R HN 0.536 nan 8.270 nan 0.000 0.443 317 M N 3.232 122.805 119.600 -0.044 0.000 2.227 317 M HA 0.301 4.889 4.480 0.180 0.000 0.335 317 M C -1.186 174.979 176.300 -0.225 0.000 1.053 317 M CA -0.581 54.598 55.300 -0.201 0.000 0.973 317 M CB 1.783 34.181 32.600 -0.337 0.000 1.623 317 M HN 0.367 nan 8.290 nan 0.000 0.434 318 D N 3.812 124.026 120.400 -0.310 0.000 2.278 318 D HA 0.565 5.313 4.640 0.180 0.000 0.245 318 D C -1.102 174.938 176.300 -0.432 0.000 1.052 318 D CA 0.138 54.014 54.000 -0.207 0.000 0.834 318 D CB 1.415 42.168 40.800 -0.077 0.000 1.194 318 D HN 0.228 nan 8.370 nan 0.000 0.481 319 F N -0.003 119.768 119.950 -0.298 0.000 2.640 319 F HA 0.399 5.034 4.527 0.180 0.000 0.324 319 F C -0.014 175.449 175.800 -0.563 0.000 1.077 319 F CA -1.168 56.578 58.000 -0.425 0.000 0.965 319 F CB 1.437 40.284 39.000 -0.256 0.000 1.351 319 F HN 0.234 nan 8.300 nan 0.000 0.487 320 C N 3.503 122.606 119.300 -0.327 0.000 2.298 320 C HA 0.813 5.380 4.460 0.180 0.000 0.323 320 C C -0.642 174.395 174.990 0.078 0.000 1.284 320 C CA -0.580 58.352 59.018 -0.143 0.000 1.577 320 C CB -0.438 27.334 27.740 0.052 0.000 2.249 320 C HN 0.819 nan 8.230 nan 0.000 0.497 321 M N 7.320 126.965 119.600 0.074 0.000 2.106 321 M HA 0.501 5.089 4.480 0.180 0.000 0.288 321 M C -1.554 174.797 176.300 0.085 0.000 0.941 321 M CA 0.073 55.414 55.300 0.069 0.000 0.934 321 M CB 1.062 33.640 32.600 -0.038 0.000 1.551 321 M HN 0.971 nan 8.290 nan 0.000 0.437 322 D N 1.952 122.434 120.400 0.137 0.000 2.838 322 D HA 0.118 4.866 4.640 0.180 0.000 0.334 322 D C 0.272 176.643 176.300 0.118 0.000 1.315 322 D CA -0.352 53.711 54.000 0.105 0.000 0.917 322 D CB 0.157 41.013 40.800 0.093 0.000 1.435 322 D HN 0.648 nan 8.370 nan 0.000 0.517 323 E N -0.024 120.227 120.200 0.085 0.000 2.284 323 E HA -0.266 4.192 4.350 0.180 0.000 0.200 323 E C 1.357 178.027 176.600 0.117 0.000 1.008 323 E CA 1.040 57.489 56.400 0.081 0.000 0.829 323 E CB -0.299 29.432 29.700 0.051 0.000 0.744 323 E HN 0.344 nan 8.360 nan 0.000 0.491 324 R N 0.746 121.341 120.500 0.159 0.000 2.189 324 R HA 0.155 4.603 4.340 0.180 0.000 0.218 324 R C 0.992 177.519 176.300 0.378 0.000 1.074 324 R CA 0.649 56.897 56.100 0.246 0.000 0.991 324 R CB 0.234 30.658 30.300 0.207 0.000 0.883 324 R HN 0.329 nan 8.270 nan 0.000 0.457 325 G N -0.248 108.753 108.800 0.335 0.000 2.315 325 G HA2 -0.037 4.031 3.960 0.180 0.000 0.296 325 G HA3 -0.037 4.031 3.960 0.180 0.000 0.296 325 G C -1.906 173.145 174.900 0.252 0.000 1.289 325 G CA -0.998 44.266 45.100 0.273 0.000 0.996 325 G HN 0.003 nan 8.290 nan 0.000 0.487 326 L N 0.668 122.014 121.223 0.204 0.000 2.313 326 L HA 0.669 5.117 4.340 0.180 0.000 0.283 326 L C -0.788 176.183 176.870 0.168 0.000 1.013 326 L CA -0.886 54.047 54.840 0.154 0.000 0.816 326 L CB 1.420 43.527 42.059 0.079 0.000 1.236 326 L HN 0.488 nan 8.230 nan 0.000 0.419 327 K N 4.481 124.934 120.400 0.089 0.000 2.471 327 K HA 0.413 4.841 4.320 0.180 0.000 0.252 327 K C -0.872 175.756 176.600 0.046 0.000 0.938 327 K CA -0.617 55.655 56.287 -0.025 0.000 0.796 327 K CB 2.486 34.682 32.500 -0.507 0.000 1.161 327 K HN 0.300 nan 8.250 nan 0.000 0.425 328 V N 3.216 123.125 119.914 -0.008 0.000 2.686 328 V HA 0.124 4.352 4.120 0.180 0.000 0.295 328 V C 0.716 176.818 176.094 0.013 0.000 1.055 328 V CA -0.178 61.919 62.300 -0.338 0.000 1.050 328 V CB 0.148 31.794 31.823 -0.295 0.000 0.984 328 V HN 0.643 nan 8.190 nan 0.000 0.482 329 Y N 1.141 121.313 120.300 -0.212 0.000 2.506 329 Y HA 0.397 5.055 4.550 0.181 0.000 0.287 329 Y C 1.032 176.905 175.900 -0.045 0.000 1.147 329 Y CA 0.160 58.205 58.100 -0.091 0.000 1.241 329 Y CB 0.460 38.881 38.460 -0.065 0.000 1.279 329 Y HN 0.772 nan 8.280 nan 0.000 0.527 330 E N -1.414 118.850 120.200 0.106 0.000 2.407 330 E HA 0.259 4.717 4.350 0.180 0.000 0.279 330 E C -2.308 174.309 176.600 0.028 0.000 1.012 330 E CA -0.653 55.811 56.400 0.106 0.000 0.800 330 E CB 2.119 31.873 29.700 0.089 0.000 1.276 330 E HN -0.151 nan 8.360 nan 0.000 0.452 331 Y N 2.876 123.063 120.300 -0.188 0.000 2.373 331 Y HA 0.359 5.016 4.550 0.179 0.000 0.327 331 Y C -1.615 174.171 175.900 -0.190 0.000 1.036 331 Y CA -1.301 56.581 58.100 -0.363 0.000 1.265 331 Y CB 0.815 38.675 38.460 -1.000 0.000 1.108 331 Y HN 0.623 nan 8.280 nan 0.000 0.471 332 N N 3.997 122.671 118.700 -0.043 0.000 2.437 332 N HA 0.488 5.336 4.740 0.180 0.000 0.243 332 N C 0.296 175.657 175.510 -0.249 0.000 1.041 332 N CA 0.444 53.422 53.050 -0.121 0.000 0.940 332 N CB 0.934 39.414 38.487 -0.011 0.000 1.133 332 N HN 0.719 nan 8.380 nan 0.000 0.506 333 A N 2.699 125.264 122.820 -0.426 0.000 2.303 333 A HA 0.023 4.451 4.320 0.180 0.000 0.217 333 A C 1.298 178.763 177.584 -0.198 0.000 1.205 333 A CA 0.123 51.902 52.037 -0.431 0.000 0.875 333 A CB 0.142 18.766 19.000 -0.627 0.000 0.910 333 A HN 0.763 nan 8.150 nan 0.000 0.501 334 D N 0.214 120.547 120.400 -0.112 0.000 2.468 334 D HA -0.042 4.706 4.640 0.180 0.000 0.243 334 D C 1.361 177.671 176.300 0.016 0.000 0.994 334 D CA 1.600 55.587 54.000 -0.022 0.000 0.932 334 D CB 0.166 40.985 40.800 0.032 0.000 1.078 334 D HN 0.260 nan 8.370 nan 0.000 0.473 335 S N -0.162 115.545 115.700 0.012 0.000 2.592 335 S HA 0.710 5.288 4.470 0.180 0.000 0.243 335 S C 0.160 174.791 174.600 0.052 0.000 1.160 335 S CA -0.479 57.728 58.200 0.011 0.000 1.145 335 S CB 0.366 63.544 63.200 -0.037 0.000 0.909 335 S HN 0.388 nan 8.310 nan 0.000 0.487 336 A N 1.917 124.821 122.820 0.140 0.000 2.462 336 A HA 0.695 5.123 4.320 0.180 0.000 0.243 336 A C 0.742 178.480 177.584 0.257 0.000 1.076 336 A CA 0.060 52.228 52.037 0.218 0.000 0.773 336 A CB 0.262 19.472 19.000 0.350 0.000 1.010 336 A HN 1.138 nan 8.150 nan 0.000 0.493 337 S N -0.632 115.175 115.700 0.179 0.000 2.971 337 S HA 0.589 5.167 4.470 0.180 0.000 0.320 337 S C 0.419 175.226 174.600 0.345 0.000 1.111 337 S CA 0.105 58.342 58.200 0.060 0.000 0.870 337 S CB 0.712 63.690 63.200 -0.369 0.000 1.331 337 S HN 1.802 nan 8.310 nan 0.000 0.635 338 C N 0.501 119.936 119.300 0.225 0.000 5.277 338 C HA -0.119 4.449 4.460 0.180 0.000 0.225 338 C C 1.608 176.745 174.990 0.244 0.000 1.237 338 C CA 0.770 59.934 59.018 0.244 0.000 1.297 338 C CB -3.164 24.705 27.740 0.214 0.000 1.947 338 C HN 0.968 nan 8.230 nan 0.000 0.642 339 H N 0.019 119.084 119.070 -0.008 0.000 2.353 339 H HA -0.136 4.527 4.556 0.178 0.000 0.300 339 H C 1.982 176.780 175.328 -0.883 0.000 1.090 339 H CA 1.906 57.649 56.048 -0.509 0.000 1.327 339 H CB -0.132 29.378 29.762 -0.419 0.000 1.383 339 H HN 0.643 nan 8.280 nan 0.000 0.508 340 T N 1.105 115.229 114.554 -0.717 0.000 2.708 340 T HA -0.135 4.323 4.350 0.180 0.000 0.266 340 T C 1.879 176.410 174.700 -0.282 0.000 1.037 340 T CA 1.532 63.236 62.100 -0.660 0.000 1.146 340 T CB -0.180 68.679 68.868 -0.015 0.000 0.865 340 T HN 0.331 nan 8.240 nan 0.000 0.435 341 E N 1.398 121.532 120.200 -0.110 0.000 2.058 341 E HA -0.035 4.423 4.350 0.180 0.000 0.194 341 E C 2.381 178.937 176.600 -0.073 0.000 0.997 341 E CA 1.378 57.719 56.400 -0.098 0.000 0.801 341 E CB -0.544 29.177 29.700 0.035 0.000 0.746 341 E HN 0.515 nan 8.360 nan 0.000 0.450 342 A N 0.069 122.870 122.820 -0.033 0.000 1.898 342 A HA 0.068 4.495 4.320 0.180 0.000 0.214 342 A C 2.356 179.931 177.584 -0.015 0.000 1.183 342 A CA 1.470 53.513 52.037 0.010 0.000 0.622 342 A CB -0.787 18.306 19.000 0.155 0.000 0.824 342 A HN 0.334 nan 8.150 nan 0.000 0.444 343 G N -1.451 107.307 108.800 -0.069 0.000 2.683 343 G HA2 0.235 4.303 3.960 0.180 0.000 0.213 343 G HA3 0.235 4.303 3.960 0.180 0.000 0.213 343 G C 1.209 176.197 174.900 0.147 0.000 1.142 343 G CA 1.202 46.341 45.100 0.065 0.000 0.793 343 G HN 0.471 nan 8.290 nan 0.000 0.534 344 L N -0.562 120.721 121.223 0.099 0.000 2.691 344 L HA 0.427 4.875 4.340 0.180 0.000 0.185 344 L C 2.179 179.063 176.870 0.023 0.000 1.081 344 L CA 0.410 55.310 54.840 0.100 0.000 0.865 344 L CB -0.307 41.850 42.059 0.165 0.000 1.370 344 L HN -0.050 nan 8.230 nan 0.000 0.488 345 I N 0.561 121.074 120.570 -0.095 0.000 2.226 345 I HA -0.245 4.033 4.170 0.180 0.000 0.245 345 I C 2.557 178.756 176.117 0.137 0.000 1.100 345 I CA 1.559 62.793 61.300 -0.111 0.000 1.374 345 I CB -1.236 36.519 38.000 -0.409 0.000 1.057 345 I HN 0.301 nan 8.210 nan 0.000 0.413 346 L N 0.259 121.537 121.223 0.091 0.000 2.201 346 L HA -0.147 4.301 4.340 0.180 0.000 0.212 346 L C 2.644 179.676 176.870 0.270 0.000 1.105 346 L CA 0.904 55.834 54.840 0.151 0.000 0.775 346 L CB -0.363 41.702 42.059 0.010 0.000 0.913 346 L HN 0.245 nan 8.230 nan 0.000 0.440 347 E N 0.042 120.359 120.200 0.196 0.000 2.072 347 E HA -0.146 4.312 4.350 0.180 0.000 0.191 347 E C 2.319 179.057 176.600 0.229 0.000 0.985 347 E CA 0.794 57.310 56.400 0.193 0.000 0.801 347 E CB -0.030 29.752 29.700 0.135 0.000 0.750 347 E HN 0.355 nan 8.360 nan 0.000 0.452 348 R N 0.009 120.663 120.500 0.256 0.000 2.075 348 R HA -0.142 4.306 4.340 0.180 0.000 0.232 348 R C 2.041 178.602 176.300 0.435 0.000 1.126 348 R CA 0.897 57.178 56.100 0.303 0.000 0.963 348 R CB -1.175 29.305 30.300 0.300 0.000 0.858 348 R HN 0.315 nan 8.270 nan 0.000 0.435 349 W N 1.753 123.264 121.300 0.351 0.000 2.317 349 W HA -0.280 4.486 4.660 0.176 0.000 0.318 349 W C 2.284 178.883 176.519 0.132 0.000 1.227 349 W CA 2.663 60.129 57.345 0.201 0.000 1.269 349 W CB -0.404 29.059 29.460 0.007 0.000 1.155 349 W HN 0.167 nan 8.180 nan 0.000 0.484 350 A N -0.006 123.013 122.820 0.332 0.000 1.883 350 A HA -0.284 4.144 4.320 0.180 0.000 0.217 350 A C 1.978 179.529 177.584 -0.055 0.000 1.186 350 A CA 2.061 54.144 52.037 0.076 0.000 0.624 350 A CB -1.289 17.877 19.000 0.277 0.000 0.822 350 A HN 0.546 nan 8.150 nan 0.000 0.444 351 E N -1.075 119.144 120.200 0.032 0.000 2.049 351 E HA -0.320 4.137 4.350 0.180 0.000 0.198 351 E C 2.234 178.760 176.600 -0.124 0.000 1.007 351 E CA 1.742 58.135 56.400 -0.012 0.000 0.809 351 E CB -0.142 29.584 29.700 0.044 0.000 0.749 351 E HN 0.565 nan 8.360 nan 0.000 0.450 352 Q N -0.945 118.757 119.800 -0.163 0.000 2.119 352 Q HA -0.047 4.401 4.340 0.180 0.000 0.201 352 Q C 1.522 177.145 176.000 -0.628 0.000 0.972 352 Q CA 1.792 57.387 55.803 -0.346 0.000 0.847 352 Q CB 0.089 28.638 28.738 -0.315 0.000 0.903 352 Q HN 0.342 nan 8.270 nan 0.000 0.433 353 G N -2.594 105.782 108.800 -0.707 0.000 3.215 353 G HA2 0.028 4.096 3.960 0.180 0.000 0.236 353 G HA3 0.028 4.096 3.960 0.180 0.000 0.236 353 G C -0.690 173.924 174.900 -0.477 0.000 1.029 353 G CA -0.328 44.353 45.100 -0.698 0.000 0.909 353 G HN 0.265 nan 8.290 nan 0.000 0.543 354 Y N 1.271 121.208 120.300 -0.606 0.000 2.323 354 Y HA 0.567 5.223 4.550 0.176 0.000 0.331 354 Y C 0.847 176.606 175.900 -0.235 0.000 1.092 354 Y CA -0.409 57.422 58.100 -0.448 0.000 1.150 354 Y CB 1.492 39.673 38.460 -0.465 0.000 1.200 354 Y HN -0.087 nan 8.280 nan 0.000 0.472 355 K N 3.694 123.572 120.400 -0.871 0.000 2.483 355 K HA 0.249 4.677 4.320 0.180 0.000 0.206 355 K C 0.592 176.777 176.600 -0.692 0.000 1.086 355 K CA -0.084 55.835 56.287 -0.614 0.000 1.052 355 K CB 1.045 33.348 32.500 -0.329 0.000 0.904 355 K HN 0.825 nan 8.250 nan 0.000 0.557 356 G N 1.420 109.434 108.800 -1.311 0.000 2.553 356 G HA2 -0.052 4.016 3.960 0.180 0.000 0.278 356 G HA3 -0.052 4.016 3.960 0.180 0.000 0.278 356 G C 0.468 175.241 174.900 -0.212 0.000 1.349 356 G CA -0.295 44.451 45.100 -0.590 0.000 1.037 356 G HN 0.287 nan 8.290 nan 0.000 0.508 357 N N -1.172 117.574 118.700 0.076 0.000 2.280 357 N HA 0.171 5.019 4.740 0.180 0.000 0.192 357 N C 1.052 176.738 175.510 0.293 0.000 1.109 357 N CA 0.322 53.461 53.050 0.150 0.000 0.855 357 N CB 0.112 38.662 38.487 0.105 0.000 0.974 357 N HN 0.581 nan 8.380 nan 0.000 0.482 358 G N -0.208 108.839 108.800 0.412 0.000 2.611 358 G HA2 0.461 4.529 3.960 0.180 0.000 0.273 358 G HA3 0.461 4.529 3.960 0.180 0.000 0.273 358 G C -0.615 174.497 174.900 0.353 0.000 1.305 358 G CA -0.528 44.764 45.100 0.320 0.000 1.010 358 G HN 0.336 nan 8.290 nan 0.000 0.509 359 F N -2.378 117.638 119.950 0.110 0.000 2.626 359 F HA 0.558 5.198 4.527 0.189 0.000 0.311 359 F C -0.678 175.148 175.800 0.043 0.000 1.088 359 F CA -1.858 56.195 58.000 0.088 0.000 0.949 359 F CB 1.552 40.606 39.000 0.090 0.000 1.322 359 F HN 0.408 nan 8.300 nan 0.000 0.461 360 N N 3.870 122.644 118.700 0.123 0.000 2.401 360 N HA 0.301 5.149 4.740 0.180 0.000 0.255 360 N C -1.655 173.975 175.510 0.200 0.000 1.110 360 N CA -2.588 50.496 53.050 0.056 0.000 0.949 360 N CB 0.914 39.465 38.487 0.106 0.000 1.110 360 N HN 0.438 nan 8.380 nan 0.000 0.490 361 P HA -0.141 nan 4.420 nan 0.000 0.221 361 P C 0.321 177.776 177.300 0.258 0.000 1.145 361 P CA 0.955 64.236 63.100 0.302 0.000 0.795 361 P CB 0.136 31.952 31.700 0.193 0.000 0.775 362 A N 0.275 123.193 122.820 0.164 0.000 2.337 362 A HA 0.020 4.448 4.320 0.180 0.000 0.227 362 A C 2.077 179.711 177.584 0.083 0.000 1.259 362 A CA 0.003 52.102 52.037 0.103 0.000 0.870 362 A CB -0.964 18.096 19.000 0.101 0.000 0.927 362 A HN 0.326 nan 8.150 nan 0.000 0.497 363 E N -0.421 119.862 120.200 0.139 0.000 2.160 363 E HA -0.143 4.315 4.350 0.180 0.000 0.195 363 E C 1.488 178.136 176.600 0.080 0.000 0.991 363 E CA 1.290 57.762 56.400 0.121 0.000 0.810 363 E CB -0.492 29.302 29.700 0.157 0.000 0.742 363 E HN 0.352 nan 8.360 nan 0.000 0.466 364 G N 0.838 109.682 108.800 0.072 0.000 2.920 364 G HA2 -0.022 4.046 3.960 0.180 0.000 0.208 364 G HA3 -0.022 4.046 3.960 0.180 0.000 0.208 364 G C 1.250 176.153 174.900 0.005 0.000 1.159 364 G CA 0.037 45.162 45.100 0.041 0.000 0.784 364 G HN 0.166 nan 8.290 nan 0.000 0.535 365 L N 0.914 122.131 121.223 -0.009 0.000 1.971 365 L HA -0.092 4.356 4.340 0.180 0.000 0.215 365 L C 2.679 179.542 176.870 -0.011 0.000 1.072 365 L CA 1.680 56.495 54.840 -0.043 0.000 0.758 365 L CB -0.515 41.487 42.059 -0.095 0.000 0.889 365 L HN 0.276 nan 8.230 nan 0.000 0.433 366 I N -0.490 120.075 120.570 -0.008 0.000 2.127 366 I HA -0.372 3.905 4.170 0.180 0.000 0.241 366 I C 2.195 178.261 176.117 -0.085 0.000 1.075 366 I CA 1.996 63.221 61.300 -0.125 0.000 1.334 366 I CB -0.538 37.355 38.000 -0.179 0.000 1.040 366 I HN 0.420 nan 8.210 nan 0.000 0.405 367 N N 0.024 118.701 118.700 -0.038 0.000 2.104 367 N HA -0.240 4.608 4.740 0.180 0.000 0.190 367 N C 1.823 177.327 175.510 -0.011 0.000 1.024 367 N CA 1.010 54.053 53.050 -0.011 0.000 0.853 367 N CB -0.052 38.447 38.487 0.020 0.000 1.008 367 N HN 0.242 nan 8.380 nan 0.000 0.424 368 E N 1.150 121.332 120.200 -0.030 0.000 2.110 368 E HA -0.050 4.408 4.350 0.180 0.000 0.193 368 E C 1.884 178.458 176.600 -0.044 0.000 0.988 368 E CA 0.734 57.103 56.400 -0.052 0.000 0.804 368 E CB -0.129 29.529 29.700 -0.070 0.000 0.745 368 E HN 0.305 nan 8.360 nan 0.000 0.458 369 L N -0.445 120.755 121.223 -0.039 0.000 2.046 369 L HA -0.157 4.291 4.340 0.180 0.000 0.208 369 L C 2.398 179.287 176.870 0.031 0.000 1.077 369 L CA 1.144 55.959 54.840 -0.041 0.000 0.747 369 L CB -0.524 41.519 42.059 -0.026 0.000 0.896 369 L HN 0.165 nan 8.230 nan 0.000 0.432 370 A N 0.273 123.116 122.820 0.039 0.000 1.902 370 A HA -0.151 4.277 4.320 0.180 0.000 0.217 370 A C 2.391 180.045 177.584 0.118 0.000 1.181 370 A CA 1.792 53.881 52.037 0.088 0.000 0.623 370 A CB -1.279 17.733 19.000 0.021 0.000 0.818 370 A HN 0.452 nan 8.150 nan 0.000 0.443 371 G N -0.673 108.184 108.800 0.095 0.000 2.422 371 G HA2 0.027 4.095 3.960 0.180 0.000 0.218 371 G HA3 0.027 4.095 3.960 0.180 0.000 0.218 371 G C 1.697 176.716 174.900 0.197 0.000 1.146 371 G CA 1.393 46.600 45.100 0.178 0.000 0.769 371 G HN 0.783 nan 8.290 nan 0.000 0.547 372 A N 0.242 123.090 122.820 0.048 0.000 1.873 372 A HA -0.019 4.409 4.320 0.180 0.000 0.215 372 A C 2.199 179.718 177.584 -0.108 0.000 1.186 372 A CA 1.358 53.353 52.037 -0.070 0.000 0.616 372 A CB -0.700 18.142 19.000 -0.262 0.000 0.823 372 A HN 0.530 nan 8.150 nan 0.000 0.442 373 W N -0.066 121.170 121.300 -0.107 0.000 2.381 373 W HA -0.075 4.689 4.660 0.175 0.000 0.301 373 W C 2.409 178.956 176.519 0.048 0.000 1.205 373 W CA 1.378 58.602 57.345 -0.201 0.000 1.285 373 W CB 0.033 29.287 29.460 -0.343 0.000 1.133 373 W HN 0.262 nan 8.180 nan 0.000 0.521 374 K N -0.005 120.558 120.400 0.272 0.000 2.032 374 K HA -0.206 4.222 4.320 0.180 0.000 0.209 374 K C 0.594 177.060 176.600 -0.224 0.000 1.048 374 K CA 1.620 57.917 56.287 0.016 0.000 0.927 374 K CB -0.373 31.985 32.500 -0.238 0.000 0.712 374 K HN 0.226 nan 8.250 nan 0.000 0.441 375 H N 0.010 119.087 119.070 0.011 0.000 2.660 375 H HA 0.100 4.762 4.556 0.176 0.000 0.310 375 H C 0.098 175.447 175.328 0.036 0.000 1.080 375 H CA -0.118 55.918 56.048 -0.020 0.000 1.145 375 H CB 0.208 29.919 29.762 -0.085 0.000 1.432 375 H HN 0.171 nan 8.280 nan 0.000 0.542 376 S N -0.573 115.188 115.700 0.100 0.000 2.768 376 S HA 0.380 4.958 4.470 0.180 0.000 0.300 376 S C 1.025 175.689 174.600 0.106 0.000 1.122 376 S CA -1.064 57.175 58.200 0.065 0.000 0.995 376 S CB 1.831 64.994 63.200 -0.061 0.000 1.195 376 S HN 0.167 nan 8.310 nan 0.000 0.547 377 R N 0.363 120.912 120.500 0.083 0.000 2.426 377 R HA 0.426 4.874 4.340 0.180 0.000 0.263 377 R C 0.680 177.136 176.300 0.260 0.000 0.961 377 R CA -0.002 56.174 56.100 0.127 0.000 1.086 377 R CB -0.973 29.340 30.300 0.021 0.000 1.186 377 R HN 0.764 nan 8.270 nan 0.000 0.537 378 A N 1.435 124.418 122.820 0.272 0.000 2.507 378 A HA 0.140 4.568 4.320 0.180 0.000 0.235 378 A C 0.433 178.247 177.584 0.383 0.000 1.070 378 A CA -0.014 52.193 52.037 0.283 0.000 0.768 378 A CB 0.325 19.219 19.000 -0.177 0.000 1.011 378 A HN 0.155 nan 8.150 nan 0.000 0.502 379 R N 1.124 121.831 120.500 0.344 0.000 2.637 379 R HA 0.345 4.793 4.340 0.180 0.000 0.269 379 R C -1.722 174.814 176.300 0.393 0.000 1.089 379 R CA -1.258 55.031 56.100 0.315 0.000 1.177 379 R CB -0.062 30.401 30.300 0.271 0.000 1.091 379 R HN 0.464 nan 8.270 nan 0.000 0.540 380 P HA -0.144 nan 4.420 nan 0.000 0.218 380 P C -0.422 177.021 177.300 0.239 0.000 1.148 380 P CA 1.237 64.432 63.100 0.158 0.000 0.822 380 P CB 0.175 31.923 31.700 0.080 0.000 0.784 381 F N -0.087 119.942 119.950 0.131 0.000 2.402 381 F HA 0.389 5.026 4.527 0.182 0.000 0.355 381 F C -0.722 175.104 175.800 0.044 0.000 1.123 381 F CA -1.033 57.002 58.000 0.058 0.000 1.021 381 F CB 1.060 40.069 39.000 0.014 0.000 1.160 381 F HN -0.449 nan 8.300 nan 0.000 0.451 382 V N 5.553 125.281 119.914 -0.309 0.000 2.417 382 V HA 0.244 4.472 4.120 0.180 0.000 0.291 382 V C -0.664 175.288 176.094 -0.237 0.000 1.024 382 V CA -0.780 61.420 62.300 -0.167 0.000 0.861 382 V CB 1.249 32.840 31.823 -0.387 0.000 0.985 382 V HN 0.605 nan 8.190 nan 0.000 0.436 383 H N 4.234 123.370 119.070 0.110 0.000 2.668 383 H HA 0.482 5.146 4.556 0.181 0.000 0.303 383 H C -0.071 175.305 175.328 0.080 0.000 1.074 383 H CA -0.078 56.050 56.048 0.133 0.000 1.406 383 H CB 0.813 30.681 29.762 0.176 0.000 1.442 383 H HN 0.523 nan 8.280 nan 0.000 0.482 384 I N 4.743 125.389 120.570 0.127 0.000 2.312 384 I HA 0.148 4.426 4.170 0.180 0.000 0.291 384 I C -0.103 176.086 176.117 0.120 0.000 1.031 384 I CA 0.012 61.406 61.300 0.155 0.000 1.293 384 I CB 0.546 38.620 38.000 0.124 0.000 1.403 384 I HN 0.476 nan 8.210 nan 0.000 0.484 385 M N 7.518 127.163 119.600 0.074 0.000 2.101 385 M HA 0.340 4.928 4.480 0.180 0.000 0.340 385 M C -0.514 175.751 176.300 -0.057 0.000 1.057 385 M CA -0.472 54.883 55.300 0.092 0.000 0.984 385 M CB 1.421 34.124 32.600 0.171 0.000 1.560 385 M HN 0.546 nan 8.290 nan 0.000 0.435 386 Q N 0.671 120.374 119.800 -0.163 0.000 2.458 386 Q HA 0.608 5.056 4.340 0.180 0.000 0.282 386 Q C -1.359 174.197 176.000 -0.740 0.000 1.106 386 Q CA -1.154 54.336 55.803 -0.520 0.000 0.814 386 Q CB 2.007 30.560 28.738 -0.308 0.000 1.425 386 Q HN 0.424 nan 8.270 nan 0.000 0.437 387 D N 0.437 120.115 120.400 -1.204 0.000 2.354 387 D HA 0.127 4.875 4.640 0.180 0.000 0.247 387 D C -0.808 175.224 176.300 -0.447 0.000 1.138 387 D CA -0.372 52.968 54.000 -1.100 0.000 0.958 387 D CB 1.005 41.015 40.800 -1.316 0.000 1.144 387 D HN 0.422 nan 8.370 nan 0.000 0.458 388 K N 2.016 122.269 120.400 -0.244 0.000 2.127 388 K HA 0.169 4.597 4.320 0.180 0.000 0.261 388 K C -0.712 175.802 176.600 -0.143 0.000 1.129 388 K CA -0.164 56.041 56.287 -0.136 0.000 0.993 388 K CB 0.145 32.609 32.500 -0.060 0.000 1.410 388 K HN 0.273 nan 8.250 nan 0.000 0.380 389 D N 2.638 122.937 120.400 -0.168 0.000 2.966 389 D HA 0.068 4.816 4.640 0.180 0.000 0.222 389 D C 0.477 176.700 176.300 -0.128 0.000 1.292 389 D CA -0.628 53.283 54.000 -0.149 0.000 0.907 389 D CB 1.213 41.893 40.800 -0.200 0.000 1.621 389 D HN 0.266 nan 8.370 nan 0.000 0.557 390 I N 2.828 123.348 120.570 -0.083 0.000 2.248 390 I HA -0.228 4.050 4.170 0.180 0.000 0.248 390 I C 1.818 177.905 176.117 -0.050 0.000 1.107 390 I CA 1.352 62.623 61.300 -0.047 0.000 1.373 390 I CB 0.310 38.297 38.000 -0.022 0.000 1.055 390 I HN 0.475 nan 8.210 nan 0.000 0.418 391 E N 0.055 120.186 120.200 -0.115 0.000 2.152 391 E HA -0.220 4.238 4.350 0.180 0.000 0.192 391 E C 1.920 178.179 176.600 -0.568 0.000 0.983 391 E CA 1.000 57.233 56.400 -0.279 0.000 0.818 391 E CB -0.094 29.483 29.700 -0.206 0.000 0.758 391 E HN 0.633 nan 8.360 nan 0.000 0.467 392 E N 0.782 120.786 120.200 -0.328 0.000 2.208 392 E HA -0.119 4.339 4.350 0.180 0.000 0.193 392 E C 1.721 178.207 176.600 -0.190 0.000 0.988 392 E CA 0.274 56.511 56.400 -0.272 0.000 0.828 392 E CB 0.018 29.551 29.700 -0.278 0.000 0.763 392 E HN 0.123 nan 8.360 nan 0.000 0.478 393 N N 0.731 119.344 118.700 -0.146 0.000 2.018 393 N HA -0.221 4.627 4.740 0.180 0.000 0.196 393 N C 1.800 177.344 175.510 0.057 0.000 1.043 393 N CA 1.705 54.737 53.050 -0.029 0.000 0.856 393 N CB -0.493 38.008 38.487 0.024 0.000 1.042 393 N HN 0.401 nan 8.380 nan 0.000 0.423 394 Y N -1.236 119.114 120.300 0.084 0.000 2.373 394 Y HA 0.029 4.686 4.550 0.179 0.000 0.293 394 Y C 2.413 178.427 175.900 0.190 0.000 1.129 394 Y CA 1.305 59.486 58.100 0.135 0.000 1.226 394 Y CB -1.037 37.530 38.460 0.178 0.000 1.000 394 Y HN 0.191 nan 8.280 nan 0.000 0.549 395 H N 1.006 119.947 119.070 -0.214 0.000 2.353 395 H HA -0.025 4.639 4.556 0.180 0.000 0.300 395 H C 2.245 177.676 175.328 0.173 0.000 1.090 395 H CA 1.642 57.670 56.048 -0.032 0.000 1.327 395 H CB -0.449 29.212 29.762 -0.169 0.000 1.383 395 H HN 0.412 nan 8.280 nan 0.000 0.508 396 A N 0.359 123.237 122.820 0.097 0.000 1.902 396 A HA -0.208 4.220 4.320 0.180 0.000 0.217 396 A C 2.310 179.907 177.584 0.021 0.000 1.181 396 A CA 1.790 53.909 52.037 0.136 0.000 0.623 396 A CB -0.546 18.508 19.000 0.089 0.000 0.818 396 A HN 0.649 nan 8.150 nan 0.000 0.443 397 Q N -1.907 117.927 119.800 0.056 0.000 2.119 397 Q HA -0.110 4.338 4.340 0.180 0.000 0.201 397 Q C 1.884 177.891 176.000 0.012 0.000 0.972 397 Q CA 1.438 57.252 55.803 0.019 0.000 0.847 397 Q CB -0.289 28.494 28.738 0.076 0.000 0.903 397 Q HN 0.764 nan 8.270 nan 0.000 0.433 398 F N 0.872 120.785 119.950 -0.062 0.000 2.134 398 F HA -0.256 4.380 4.527 0.182 0.000 0.299 398 F C 2.185 177.836 175.800 -0.249 0.000 1.097 398 F CA 1.391 59.336 58.000 -0.092 0.000 1.264 398 F CB -0.008 38.999 39.000 0.012 0.000 1.001 398 F HN 0.052 nan 8.300 nan 0.000 0.479 399 M N 0.862 120.328 119.600 -0.223 0.000 2.175 399 M HA -0.134 4.454 4.480 0.180 0.000 0.264 399 M C 2.167 178.064 176.300 -0.671 0.000 1.063 399 M CA 1.815 56.749 55.300 -0.610 0.000 1.119 399 M CB -0.795 31.055 32.600 -1.251 0.000 1.377 399 M HN 0.369 nan 8.290 nan 0.000 0.415 400 E N -0.640 119.236 120.200 -0.540 0.000 2.160 400 E HA -0.266 4.192 4.350 0.180 0.000 0.195 400 E C 1.929 178.109 176.600 -0.700 0.000 0.991 400 E CA 1.460 57.475 56.400 -0.640 0.000 0.810 400 E CB -0.095 29.309 29.700 -0.493 0.000 0.742 400 E HN 0.692 nan 8.360 nan 0.000 0.466 401 Q N -0.386 119.116 119.800 -0.497 0.000 2.119 401 Q HA -0.124 4.324 4.340 0.180 0.000 0.201 401 Q C 2.158 177.933 176.000 -0.375 0.000 0.972 401 Q CA 1.203 56.778 55.803 -0.380 0.000 0.847 401 Q CB -0.053 28.489 28.738 -0.327 0.000 0.903 401 Q HN 0.362 nan 8.270 nan 0.000 0.433 402 A N 0.713 123.246 122.820 -0.478 0.000 1.898 402 A HA -0.136 4.292 4.320 0.180 0.000 0.216 402 A C 2.053 179.446 177.584 -0.318 0.000 1.181 402 A CA 0.875 52.701 52.037 -0.351 0.000 0.620 402 A CB -0.637 18.172 19.000 -0.319 0.000 0.819 402 A HN 0.264 nan 8.150 nan 0.000 0.442 403 L N -1.179 119.701 121.223 -0.572 0.000 1.989 403 L HA -0.276 4.172 4.340 0.180 0.000 0.211 403 L C 2.590 179.365 176.870 -0.159 0.000 1.071 403 L CA 2.011 56.487 54.840 -0.606 0.000 0.749 403 L CB -0.801 40.706 42.059 -0.921 0.000 0.890 403 L HN 0.554 nan 8.230 nan 0.000 0.431 404 H N -1.403 117.523 119.070 -0.240 0.000 2.352 404 H HA -0.252 4.411 4.556 0.178 0.000 0.299 404 H C 2.314 177.561 175.328 -0.134 0.000 1.097 404 H CA 1.313 57.258 56.048 -0.173 0.000 1.311 404 H CB 0.093 29.750 29.762 -0.175 0.000 1.377 404 H HN 0.403 nan 8.280 nan 0.000 0.504 405 Q N 0.760 120.555 119.800 -0.008 0.000 2.170 405 Q HA -0.111 4.337 4.340 0.180 0.000 0.203 405 Q C 2.074 178.059 176.000 -0.025 0.000 0.976 405 Q CA 1.102 56.885 55.803 -0.035 0.000 0.858 405 Q CB 0.034 28.734 28.738 -0.063 0.000 0.907 405 Q HN 0.463 nan 8.270 nan 0.000 0.433 406 A N -0.792 122.037 122.820 0.014 0.000 2.251 406 A HA 0.326 4.754 4.320 0.180 0.000 0.209 406 A C 1.373 178.907 177.584 -0.083 0.000 1.187 406 A CA 0.762 52.829 52.037 0.049 0.000 0.823 406 A CB -0.061 19.085 19.000 0.242 0.000 0.846 406 A HN 0.603 nan 8.150 nan 0.000 0.486 407 G N -2.111 106.618 108.800 -0.117 0.000 2.163 407 G HA2 -0.191 3.877 3.960 0.180 0.000 0.213 407 G HA3 -0.191 3.877 3.960 0.180 0.000 0.213 407 G C -0.091 174.554 174.900 -0.426 0.000 0.991 407 G CA -0.085 44.844 45.100 -0.285 0.000 0.653 407 G HN 0.275 nan 8.290 nan 0.000 0.518 408 F N 1.130 120.977 119.950 -0.172 0.000 2.377 408 F HA 0.652 5.285 4.527 0.177 0.000 0.328 408 F C 0.969 176.649 175.800 -0.200 0.000 1.094 408 F CA -0.573 57.298 58.000 -0.215 0.000 1.093 408 F CB 0.905 39.698 39.000 -0.345 0.000 1.214 408 F HN 0.035 nan 8.300 nan 0.000 0.518 409 E N -0.006 120.122 120.200 -0.120 0.000 2.248 409 E HA 0.555 5.013 4.350 0.180 0.000 0.272 409 E C -0.623 175.541 176.600 -0.727 0.000 1.008 409 E CA -0.610 55.608 56.400 -0.304 0.000 0.856 409 E CB 1.846 31.419 29.700 -0.211 0.000 1.120 409 E HN 0.685 nan 8.360 nan 0.000 0.397 410 T N -0.372 113.761 114.554 -0.701 0.000 2.843 410 T HA 0.598 5.056 4.350 0.180 0.000 0.302 410 T C -0.961 173.430 174.700 -0.515 0.000 1.232 410 T CA -1.059 60.560 62.100 -0.801 0.000 1.009 410 T CB 1.790 70.394 68.868 -0.441 0.000 1.254 410 T HN 0.438 nan 8.240 nan 0.000 0.504 411 R N 1.326 121.625 120.500 -0.334 0.000 2.564 411 R HA 0.653 5.101 4.340 0.180 0.000 0.284 411 R C -1.312 174.999 176.300 0.019 0.000 1.031 411 R CA -0.868 55.228 56.100 -0.006 0.000 0.904 411 R CB 1.492 31.914 30.300 0.203 0.000 1.199 411 R HN 0.770 nan 8.270 nan 0.000 0.443 412 I N 5.819 126.411 120.570 0.037 0.000 2.353 412 I HA 0.286 4.564 4.170 0.180 0.000 0.293 412 I C -0.420 175.744 176.117 0.079 0.000 0.992 412 I CA -0.722 60.605 61.300 0.045 0.000 1.268 412 I CB 1.394 39.401 38.000 0.012 0.000 1.387 412 I HN 0.409 nan 8.210 nan 0.000 0.478 413 L N 7.106 128.384 121.223 0.092 0.000 2.325 413 L HA 0.524 4.972 4.340 0.180 0.000 0.281 413 L C -0.253 176.651 176.870 0.057 0.000 1.004 413 L CA -0.696 54.198 54.840 0.089 0.000 0.823 413 L CB 1.224 43.352 42.059 0.115 0.000 1.236 413 L HN 0.495 nan 8.230 nan 0.000 0.415 414 R N 2.853 123.374 120.500 0.035 0.000 2.229 414 R HA 0.614 5.062 4.340 0.180 0.000 0.332 414 R C 0.408 176.735 176.300 0.045 0.000 0.989 414 R CA -0.201 55.900 56.100 0.003 0.000 0.842 414 R CB 1.631 31.920 30.300 -0.018 0.000 1.119 414 R HN 0.891 nan 8.270 nan 0.000 0.456 415 G N 1.607 110.471 108.800 0.107 0.000 2.698 415 G HA2 -0.294 3.774 3.960 0.180 0.000 0.233 415 G HA3 -0.294 3.774 3.960 0.180 0.000 0.233 415 G C 0.043 175.041 174.900 0.163 0.000 1.352 415 G CA -0.591 44.634 45.100 0.209 0.000 0.879 415 G HN 0.494 nan 8.290 nan 0.000 0.567 416 L N 0.301 121.572 121.223 0.080 0.000 2.766 416 L HA 0.286 4.734 4.340 0.180 0.000 0.242 416 L C 1.930 178.760 176.870 -0.067 0.000 1.136 416 L CA 0.499 55.322 54.840 -0.027 0.000 0.933 416 L CB 0.505 42.500 42.059 -0.106 0.000 1.241 416 L HN 0.504 nan 8.230 nan 0.000 0.522 417 D N 1.051 121.432 120.400 -0.031 0.000 2.149 417 D HA -0.246 4.501 4.640 0.180 0.000 0.198 417 D C 1.852 178.121 176.300 -0.053 0.000 0.990 417 D CA 1.538 55.514 54.000 -0.040 0.000 0.839 417 D CB 0.144 40.936 40.800 -0.013 0.000 0.948 417 D HN 0.603 nan 8.370 nan 0.000 0.460 418 E N -0.016 120.158 120.200 -0.045 0.000 2.502 418 E HA 0.006 4.464 4.350 0.180 0.000 0.194 418 E C 0.287 176.830 176.600 -0.094 0.000 1.062 418 E CA -0.078 56.293 56.400 -0.047 0.000 0.867 418 E CB -0.060 29.631 29.700 -0.015 0.000 0.888 418 E HN 0.177 nan 8.360 nan 0.000 0.510 419 L N 1.238 122.371 121.223 -0.151 0.000 2.371 419 L HA 0.511 4.959 4.340 0.180 0.000 0.272 419 L C 0.573 177.241 176.870 -0.335 0.000 1.124 419 L CA 0.046 54.732 54.840 -0.255 0.000 0.816 419 L CB 1.508 43.376 42.059 -0.318 0.000 1.129 419 L HN 0.194 nan 8.230 nan 0.000 0.448 420 G N 1.452 110.028 108.800 -0.373 0.000 2.721 420 G HA2 0.471 4.539 3.960 0.180 0.000 0.296 420 G HA3 0.471 4.539 3.960 0.180 0.000 0.296 420 G C -2.107 172.581 174.900 -0.354 0.000 1.383 420 G CA -0.519 44.374 45.100 -0.344 0.000 0.788 420 G HN 0.376 nan 8.290 nan 0.000 0.500 421 W N 0.647 121.943 121.300 -0.008 0.000 2.639 421 W HA 0.385 5.153 4.660 0.181 0.000 0.347 421 W C -0.296 176.221 176.519 -0.004 0.000 1.067 421 W CA -0.281 57.059 57.345 -0.007 0.000 1.218 421 W CB 2.051 31.513 29.460 0.003 0.000 1.393 421 W HN 0.776 nan 8.180 nan 0.000 0.557 422 D N -0.151 120.382 120.400 0.221 0.000 2.469 422 D HA 0.330 5.078 4.640 0.180 0.000 0.278 422 D C 1.113 177.481 176.300 0.113 0.000 1.231 422 D CA -0.362 53.712 54.000 0.125 0.000 1.075 422 D CB -0.175 40.672 40.800 0.078 0.000 1.121 422 D HN 0.242 nan 8.370 nan 0.000 0.571 423 A N -0.749 122.112 122.820 0.069 0.000 2.015 423 A HA 0.165 4.593 4.320 0.180 0.000 0.219 423 A C 2.001 179.607 177.584 0.036 0.000 1.163 423 A CA 1.743 53.809 52.037 0.047 0.000 0.646 423 A CB -1.095 17.924 19.000 0.032 0.000 0.806 423 A HN 0.655 nan 8.150 nan 0.000 0.448 424 A N -1.506 121.341 122.820 0.045 0.000 2.302 424 A HA 0.434 4.862 4.320 0.180 0.000 0.219 424 A C 1.627 179.233 177.584 0.038 0.000 1.243 424 A CA 0.982 53.040 52.037 0.034 0.000 0.856 424 A CB -1.080 17.941 19.000 0.036 0.000 0.893 424 A HN 1.810 nan 8.150 nan 0.000 0.491 425 G N -1.075 107.758 108.800 0.056 0.000 2.153 425 G HA2 -0.220 3.847 3.960 0.180 0.000 0.252 425 G HA3 -0.220 3.847 3.960 0.180 0.000 0.252 425 G C -0.040 174.970 174.900 0.183 0.000 0.994 425 G CA 0.253 45.375 45.100 0.035 0.000 0.698 425 G HN 0.500 nan 8.290 nan 0.000 0.521 426 Q N -0.399 119.526 119.800 0.208 0.000 2.241 426 Q HA 0.542 4.990 4.340 0.180 0.000 0.254 426 Q C 0.897 177.035 176.000 0.230 0.000 0.917 426 Q CA -0.596 55.330 55.803 0.205 0.000 0.919 426 Q CB 1.533 30.336 28.738 0.108 0.000 1.237 426 Q HN 0.444 nan 8.270 nan 0.000 0.434 427 L N 4.193 125.514 121.223 0.164 0.000 2.499 427 L HA 0.178 4.626 4.340 0.180 0.000 0.273 427 L C 0.530 177.336 176.870 -0.107 0.000 1.195 427 L CA 0.354 55.144 54.840 -0.084 0.000 0.882 427 L CB -0.118 41.847 42.059 -0.157 0.000 1.133 427 L HN 0.493 nan 8.230 nan 0.000 0.483 428 I N -1.265 119.210 120.570 -0.159 0.000 2.934 428 I HA 0.590 4.868 4.170 0.180 0.000 0.306 428 I C -0.738 175.276 176.117 -0.172 0.000 1.110 428 I CA -1.091 60.130 61.300 -0.132 0.000 1.019 428 I CB 2.027 39.991 38.000 -0.060 0.000 1.227 428 I HN 0.480 nan 8.210 nan 0.000 0.434 429 D N 3.004 123.321 120.400 -0.139 0.000 2.496 429 D HA 0.283 5.031 4.640 0.180 0.000 0.283 429 D C 1.340 177.614 176.300 -0.044 0.000 1.214 429 D CA -0.015 53.931 54.000 -0.091 0.000 1.089 429 D CB 0.065 40.880 40.800 0.025 0.000 1.141 429 D HN 0.715 nan 8.370 nan 0.000 0.580 430 G N -1.190 107.605 108.800 -0.008 0.000 2.422 430 G HA2 -0.186 3.882 3.960 0.180 0.000 0.218 430 G HA3 -0.186 3.882 3.960 0.180 0.000 0.218 430 G C 0.993 175.892 174.900 -0.001 0.000 1.140 430 G CA 0.294 45.392 45.100 -0.004 0.000 0.775 430 G HN 0.431 nan 8.290 nan 0.000 0.545 431 E N 0.521 120.724 120.200 0.004 0.000 2.445 431 E HA 0.150 4.608 4.350 0.180 0.000 0.189 431 E C 1.757 178.345 176.600 -0.021 0.000 1.069 431 E CA 0.414 56.810 56.400 -0.006 0.000 0.871 431 E CB -0.287 29.407 29.700 -0.011 0.000 0.991 431 E HN 0.406 nan 8.360 nan 0.000 0.481 432 G N 2.381 111.167 108.800 -0.023 0.000 2.168 432 G HA2 -0.359 3.708 3.960 0.180 0.000 0.257 432 G HA3 -0.359 3.708 3.960 0.180 0.000 0.257 432 G C 0.376 175.251 174.900 -0.043 0.000 0.997 432 G CA 0.539 45.622 45.100 -0.027 0.000 0.708 432 G HN 0.298 nan 8.290 nan 0.000 0.520 433 R N 0.093 120.558 120.500 -0.059 0.000 2.308 433 R HA 0.539 4.987 4.340 0.180 0.000 0.305 433 R C 0.892 177.145 176.300 -0.078 0.000 1.053 433 R CA -0.844 55.200 56.100 -0.093 0.000 0.957 433 R CB 0.206 30.401 30.300 -0.175 0.000 1.022 433 R HN 0.239 nan 8.270 nan 0.000 0.461 434 L N 4.186 125.374 121.223 -0.059 0.000 2.525 434 L HA 0.021 4.469 4.340 0.180 0.000 0.278 434 L C -0.215 176.629 176.870 -0.044 0.000 1.218 434 L CA 0.003 54.819 54.840 -0.040 0.000 0.878 434 L CB 0.768 42.828 42.059 0.001 0.000 1.127 434 L HN 0.370 nan 8.230 nan 0.000 0.492 435 V N 3.815 123.654 119.914 -0.124 0.000 2.350 435 V HA 0.187 4.415 4.120 0.180 0.000 0.276 435 V C 0.625 176.723 176.094 0.006 0.000 1.028 435 V CA -0.240 61.940 62.300 -0.200 0.000 0.860 435 V CB 1.032 32.607 31.823 -0.413 0.000 0.990 435 V HN 1.007 nan 8.190 nan 0.000 0.453 436 N N 1.829 120.612 118.700 0.138 0.000 2.036 436 N HA 0.165 5.013 4.740 0.180 0.000 0.228 436 N C -0.253 175.376 175.510 0.200 0.000 1.368 436 N CA -0.396 52.741 53.050 0.144 0.000 0.846 436 N CB 0.997 39.565 38.487 0.135 0.000 1.145 436 N HN 0.514 nan 8.380 nan 0.000 0.502 437 C N 1.684 121.143 119.300 0.265 0.000 2.620 437 C HA 0.559 5.127 4.460 0.180 0.000 0.356 437 C C -1.138 174.041 174.990 0.314 0.000 1.082 437 C CA -0.187 59.014 59.018 0.305 0.000 1.293 437 C CB 0.593 28.525 27.740 0.321 0.000 1.836 437 C HN 0.140 nan 8.230 nan 0.000 0.453 438 V N 5.477 125.570 119.914 0.299 0.000 2.604 438 V HA 0.607 4.835 4.120 0.180 0.000 0.305 438 V C -0.729 175.591 176.094 0.377 0.000 1.043 438 V CA -0.423 62.035 62.300 0.263 0.000 0.888 438 V CB 1.906 33.799 31.823 0.117 0.000 0.995 438 V HN 0.868 nan 8.190 nan 0.000 0.429 439 W N 6.617 128.003 121.300 0.143 0.000 2.532 439 W HA 0.673 5.444 4.660 0.186 0.000 0.321 439 W C -0.257 176.305 176.519 0.071 0.000 1.037 439 W CA -0.943 56.508 57.345 0.176 0.000 1.220 439 W CB 1.287 30.776 29.460 0.048 0.000 1.361 439 W HN 0.612 nan 8.180 nan 0.000 0.468 440 K N 2.555 122.440 120.400 -0.859 0.000 2.267 440 K HA 0.601 5.029 4.320 0.180 0.000 0.246 440 K C 0.316 176.194 176.600 -1.203 0.000 0.954 440 K CA -0.326 55.496 56.287 -0.775 0.000 0.824 440 K CB 2.077 34.324 32.500 -0.421 0.000 1.167 440 K HN 0.452 nan 8.250 nan 0.000 0.431 441 T N -2.730 111.354 114.554 -0.784 0.000 3.022 441 T HA 0.115 4.573 4.350 0.180 0.000 0.250 441 T C -0.032 174.453 174.700 -0.359 0.000 1.060 441 T CA -0.527 61.222 62.100 -0.585 0.000 1.013 441 T CB -0.303 68.340 68.868 -0.375 0.000 0.982 441 T HN 0.556 nan 8.240 nan 0.000 0.508 442 W N 2.450 123.512 121.300 -0.397 0.000 2.193 442 W HA 0.567 5.335 4.660 0.180 0.000 0.338 442 W C 0.776 177.083 176.519 -0.354 0.000 1.310 442 W CA -0.708 56.439 57.345 -0.331 0.000 1.243 442 W CB 0.327 29.579 29.460 -0.348 0.000 1.165 442 W HN 0.240 nan 8.180 nan 0.000 0.566 443 A N 3.383 126.205 122.820 0.003 0.000 2.388 443 A HA 0.146 4.574 4.320 0.180 0.000 0.257 443 A C 0.285 177.778 177.584 -0.153 0.000 1.095 443 A CA -0.514 51.477 52.037 -0.075 0.000 0.791 443 A CB 0.219 19.196 19.000 -0.037 0.000 1.029 443 A HN 0.950 nan 8.150 nan 0.000 0.489 444 W N 0.264 121.378 121.300 -0.311 0.000 2.350 444 W HA -0.150 4.618 4.660 0.179 0.000 0.289 444 W C 2.033 177.972 176.519 -0.966 0.000 1.215 444 W CA 1.550 58.546 57.345 -0.582 0.000 1.236 444 W CB 0.190 29.232 29.460 -0.698 0.000 1.130 444 W HN 0.945 nan 8.180 nan 0.000 0.541 445 E N -0.417 119.476 120.200 -0.513 0.000 2.171 445 E HA -0.236 4.222 4.350 0.180 0.000 0.197 445 E C 1.737 178.258 176.600 -0.131 0.000 0.997 445 E CA 1.801 57.976 56.400 -0.375 0.000 0.810 445 E CB -0.130 29.526 29.700 -0.073 0.000 0.738 445 E HN 0.134 nan 8.360 nan 0.000 0.467 446 T N 0.099 114.585 114.554 -0.112 0.000 2.788 446 T HA -0.091 4.367 4.350 0.180 0.000 0.268 446 T C 1.728 176.373 174.700 -0.092 0.000 1.044 446 T CA 1.173 63.241 62.100 -0.055 0.000 1.139 446 T CB -0.139 68.732 68.868 0.005 0.000 0.867 446 T HN 0.339 nan 8.240 nan 0.000 0.454 447 A N 0.544 123.288 122.820 -0.127 0.000 1.930 447 A HA 0.155 4.583 4.320 0.180 0.000 0.215 447 A C 2.010 179.724 177.584 0.216 0.000 1.176 447 A CA 0.739 52.762 52.037 -0.023 0.000 0.632 447 A CB -0.850 18.156 19.000 0.010 0.000 0.819 447 A HN 0.578 nan 8.150 nan 0.000 0.445 448 F N 0.331 120.343 119.950 0.103 0.000 2.171 448 F HA -0.208 4.427 4.527 0.180 0.000 0.300 448 F C 1.917 177.737 175.800 0.035 0.000 1.090 448 F CA 0.666 58.714 58.000 0.080 0.000 1.293 448 F CB -0.201 38.858 39.000 0.098 0.000 1.013 448 F HN 0.212 nan 8.300 nan 0.000 0.486 449 D N 0.132 120.660 120.400 0.212 0.000 2.263 449 D HA -0.155 4.593 4.640 0.180 0.000 0.208 449 D C 1.942 178.278 176.300 0.060 0.000 0.971 449 D CA 0.953 55.019 54.000 0.110 0.000 0.867 449 D CB -0.375 40.468 40.800 0.071 0.000 0.929 449 D HN 0.444 nan 8.370 nan 0.000 0.492 450 Q N -0.119 119.709 119.800 0.048 0.000 2.435 450 Q HA 0.048 4.496 4.340 0.180 0.000 0.207 450 Q C 1.575 177.577 176.000 0.003 0.000 0.956 450 Q CA 0.506 56.314 55.803 0.008 0.000 0.917 450 Q CB 0.337 29.061 28.738 -0.022 0.000 0.997 450 Q HN 0.483 nan 8.270 nan 0.000 0.497 451 I N -4.160 116.422 120.570 0.020 0.000 3.817 451 I HA 0.293 4.571 4.170 0.180 0.000 0.322 451 I C 1.267 177.367 176.117 -0.029 0.000 1.512 451 I CA -0.431 60.853 61.300 -0.027 0.000 1.066 451 I CB 0.277 38.252 38.000 -0.042 0.000 1.336 451 I HN -0.141 nan 8.210 nan 0.000 0.539 452 R N 1.865 122.367 120.500 0.003 0.000 2.193 452 R HA -0.010 4.438 4.340 0.180 0.000 0.229 452 R C 1.312 177.598 176.300 -0.023 0.000 1.110 452 R CA 1.416 57.515 56.100 -0.002 0.000 0.988 452 R CB 0.145 30.462 30.300 0.030 0.000 0.871 452 R HN 0.537 nan 8.270 nan 0.000 0.458 453 E N -0.450 119.736 120.200 -0.024 0.000 2.476 453 E HA 0.058 4.516 4.350 0.180 0.000 0.196 453 E C -0.749 175.838 176.600 -0.023 0.000 1.029 453 E CA -0.193 56.196 56.400 -0.018 0.000 0.896 453 E CB 1.023 30.721 29.700 -0.004 0.000 1.012 453 E HN 0.009 nan 8.360 nan 0.000 0.475 454 V N 1.953 121.829 119.914 -0.064 0.000 2.405 454 V HA 0.024 4.252 4.120 0.180 0.000 0.264 454 V C 0.329 176.408 176.094 -0.025 0.000 1.048 454 V CA -0.125 62.118 62.300 -0.096 0.000 0.966 454 V CB 1.044 32.719 31.823 -0.247 0.000 1.015 454 V HN 0.046 nan 8.190 nan 0.000 0.477 455 S N 3.297 119.048 115.700 0.085 0.000 2.548 455 S HA 0.088 4.666 4.470 0.180 0.000 0.277 455 S C 1.182 175.822 174.600 0.068 0.000 1.315 455 S CA -0.544 57.686 58.200 0.050 0.000 1.050 455 S CB 0.606 63.840 63.200 0.057 0.000 0.918 455 S HN 0.917 nan 8.310 nan 0.000 0.497 456 D N 4.570 124.948 120.400 -0.036 0.000 2.363 456 D HA -0.036 4.711 4.640 0.180 0.000 0.226 456 D C 1.208 177.495 176.300 -0.021 0.000 1.020 456 D CA 0.395 54.372 54.000 -0.038 0.000 0.892 456 D CB 0.027 40.744 40.800 -0.137 0.000 0.900 456 D HN 0.588 nan 8.370 nan 0.000 0.531 457 R N 0.139 120.626 120.500 -0.022 0.000 2.189 457 R HA 0.099 4.547 4.340 0.180 0.000 0.203 457 R C 2.078 178.355 176.300 -0.039 0.000 1.012 457 R CA 0.516 56.596 56.100 -0.033 0.000 1.015 457 R CB 0.123 30.398 30.300 -0.042 0.000 0.938 457 R HN 0.282 nan 8.270 nan 0.000 0.472 458 E N 0.384 120.572 120.200 -0.021 0.000 2.075 458 E HA 0.014 4.472 4.350 0.180 0.000 0.190 458 E C -0.435 176.011 176.600 -0.257 0.000 0.969 458 E CA 0.475 56.790 56.400 -0.143 0.000 0.815 458 E CB 0.263 29.879 29.700 -0.141 0.000 0.776 458 E HN -0.014 nan 8.360 nan 0.000 0.457 459 F N -0.406 119.521 119.950 -0.039 0.000 2.422 459 F HA 0.428 5.063 4.527 0.180 0.000 0.333 459 F C 0.981 176.761 175.800 -0.032 0.000 1.095 459 F CA -0.281 57.700 58.000 -0.032 0.000 1.038 459 F CB 1.713 40.695 39.000 -0.030 0.000 1.156 459 F HN 0.002 nan 8.300 nan 0.000 0.483 460 A N 2.220 125.129 122.820 0.150 0.000 1.968 460 A HA 0.498 4.926 4.320 0.180 0.000 0.217 460 A C 0.867 178.503 177.584 0.086 0.000 1.169 460 A CA 1.399 53.485 52.037 0.082 0.000 0.638 460 A CB -0.323 18.710 19.000 0.055 0.000 0.812 460 A HN 0.839 nan 8.150 nan 0.000 0.446 461 A N -2.281 120.609 122.820 0.118 0.000 2.557 461 A HA 0.538 4.966 4.320 0.180 0.000 0.292 461 A C -0.766 176.836 177.584 0.030 0.000 1.139 461 A CA -0.349 51.725 52.037 0.063 0.000 0.665 461 A CB 0.127 19.159 19.000 0.052 0.000 1.285 461 A HN 0.454 nan 8.150 nan 0.000 0.433 462 V N 2.534 122.439 119.914 -0.015 0.000 2.458 462 V HA 0.206 4.433 4.120 0.180 0.000 0.287 462 V C -1.566 174.476 176.094 -0.086 0.000 1.009 462 V CA -0.107 62.146 62.300 -0.080 0.000 1.091 462 V CB 0.324 32.123 31.823 -0.040 0.000 0.960 462 V HN 0.669 nan 8.190 nan 0.000 0.476 463 P HA 0.175 nan 4.420 nan 0.000 0.225 463 P C 0.238 177.486 177.300 -0.086 0.000 1.768 463 P CA -0.203 62.813 63.100 -0.140 0.000 0.943 463 P CB -0.338 31.180 31.700 -0.304 0.000 1.936 464 I N -1.763 118.788 120.570 -0.033 0.000 2.993 464 I HA 0.159 4.437 4.170 0.180 0.000 0.286 464 I C 0.557 176.682 176.117 0.015 0.000 1.215 464 I CA -0.584 60.723 61.300 0.012 0.000 1.393 464 I CB 0.326 38.360 38.000 0.057 0.000 1.371 464 I HN -0.058 nan 8.210 nan 0.000 0.602 465 R N 2.572 123.109 120.500 0.061 0.000 2.490 465 R HA 0.332 4.780 4.340 0.180 0.000 0.278 465 R C 0.376 176.594 176.300 -0.137 0.000 1.069 465 R CA 0.073 56.158 56.100 -0.025 0.000 1.080 465 R CB 0.743 31.098 30.300 0.092 0.000 1.030 465 R HN 0.890 nan 8.270 nan 0.000 0.491 466 T N -2.533 111.650 114.554 -0.618 0.000 3.332 466 T HA 0.346 4.804 4.350 0.180 0.000 0.304 466 T C 0.248 173.938 174.700 -1.684 0.000 0.971 466 T CA -0.198 61.320 62.100 -0.970 0.000 0.954 466 T CB 0.734 69.370 68.868 -0.386 0.000 1.175 466 T HN 0.806 nan 8.240 nan 0.000 0.519 467 G N 0.110 107.742 108.800 -1.946 0.000 2.377 467 G HA2 0.484 4.552 3.960 0.180 0.000 0.297 467 G HA3 0.484 4.552 3.960 0.180 0.000 0.297 467 G C -2.323 172.202 174.900 -0.625 0.000 1.547 467 G CA -0.697 43.678 45.100 -1.207 0.000 0.833 467 G HN 0.556 nan 8.290 nan 0.000 0.583 468 H N 1.447 120.379 119.070 -0.230 0.000 3.121 468 H HA 0.319 4.983 4.556 0.180 0.000 0.337 468 H C -2.179 173.187 175.328 0.063 0.000 1.198 468 H CA -0.783 55.257 56.048 -0.015 0.000 1.274 468 H CB 2.434 32.294 29.762 0.164 0.000 1.954 468 H HN 0.261 nan 8.280 nan 0.000 0.531 469 P HA -0.202 nan 4.420 nan 0.000 0.218 469 P C 0.357 177.682 177.300 0.041 0.000 1.165 469 P CA 1.891 64.858 63.100 -0.223 0.000 0.922 469 P CB 0.234 31.694 31.700 -0.401 0.000 0.794 470 Q N -1.810 118.147 119.800 0.261 0.000 2.217 470 Q HA 0.171 4.619 4.340 0.180 0.000 0.226 470 Q C -0.293 175.886 176.000 0.299 0.000 0.875 470 Q CA -0.226 55.739 55.803 0.270 0.000 0.974 470 Q CB -0.719 28.166 28.738 0.246 0.000 1.079 470 Q HN 0.279 nan 8.270 nan 0.000 0.463 471 N N 1.846 120.778 118.700 0.387 0.000 2.714 471 N HA -0.208 4.640 4.740 0.180 0.000 0.252 471 N C -1.203 174.430 175.510 0.204 0.000 1.014 471 N CA 0.061 53.331 53.050 0.367 0.000 0.735 471 N CB -0.132 38.479 38.487 0.205 0.000 0.924 471 N HN 0.420 nan 8.380 nan 0.000 0.540 472 E N 0.841 121.138 120.200 0.163 0.000 2.014 472 E HA 0.202 4.660 4.350 0.180 0.000 0.275 472 E C -0.390 176.110 176.600 -0.167 0.000 0.997 472 E CA -0.483 55.830 56.400 -0.146 0.000 0.804 472 E CB 1.191 30.667 29.700 -0.374 0.000 1.090 472 E HN 0.068 nan 8.360 nan 0.000 0.401 473 V N 4.615 124.337 119.914 -0.319 0.000 2.432 473 V HA 0.226 4.454 4.120 0.180 0.000 0.271 473 V C 0.522 176.473 176.094 -0.238 0.000 1.046 473 V CA -0.381 61.672 62.300 -0.411 0.000 0.945 473 V CB 0.839 32.221 31.823 -0.734 0.000 0.992 473 V HN 0.572 nan 8.190 nan 0.000 0.471 474 R N 2.619 123.034 120.500 -0.142 0.000 2.532 474 R HA 0.332 4.780 4.340 0.180 0.000 0.272 474 R C 1.066 177.231 176.300 -0.226 0.000 1.032 474 R CA -0.866 55.132 56.100 -0.169 0.000 1.089 474 R CB 0.723 30.956 30.300 -0.112 0.000 1.098 474 R HN 0.596 nan 8.270 nan 0.000 0.526 475 L N 2.389 123.405 121.223 -0.345 0.000 1.997 475 L HA -0.216 4.232 4.340 0.180 0.000 0.216 475 L C 1.868 178.562 176.870 -0.293 0.000 1.074 475 L CA 1.840 56.396 54.840 -0.474 0.000 0.763 475 L CB -0.600 40.987 42.059 -0.787 0.000 0.890 475 L HN 0.783 nan 8.230 nan 0.000 0.434 476 I N -0.135 120.324 120.570 -0.185 0.000 2.530 476 I HA -0.277 4.001 4.170 0.180 0.000 0.257 476 I C 1.770 177.888 176.117 0.002 0.000 1.179 476 I CA 1.541 62.816 61.300 -0.043 0.000 1.440 476 I CB -0.597 37.410 38.000 0.011 0.000 1.087 476 I HN 0.406 nan 8.210 nan 0.000 0.440 477 D N -0.559 119.833 120.400 -0.013 0.000 2.277 477 D HA -0.054 4.694 4.640 0.180 0.000 0.208 477 D C 2.238 178.569 176.300 0.052 0.000 0.962 477 D CA 1.018 55.062 54.000 0.073 0.000 0.865 477 D CB 0.228 41.134 40.800 0.175 0.000 0.939 477 D HN 0.319 nan 8.370 nan 0.000 0.510 478 V N 0.959 120.845 119.914 -0.047 0.000 2.436 478 V HA -0.062 4.166 4.120 0.180 0.000 0.240 478 V C 2.597 178.676 176.094 -0.026 0.000 1.040 478 V CA 0.469 62.730 62.300 -0.064 0.000 1.052 478 V CB -0.287 31.445 31.823 -0.151 0.000 0.707 478 V HN 0.112 nan 8.190 nan 0.000 0.469 479 L N -0.210 120.972 121.223 -0.070 0.000 2.127 479 L HA -0.141 4.307 4.340 0.180 0.000 0.211 479 L C 2.116 179.122 176.870 0.227 0.000 1.089 479 L CA 1.242 56.072 54.840 -0.017 0.000 0.757 479 L CB -0.403 41.506 42.059 -0.250 0.000 0.899 479 L HN 0.311 nan 8.230 nan 0.000 0.434 480 L N -0.288 121.053 121.223 0.197 0.000 2.607 480 L HA 0.102 4.550 4.340 0.180 0.000 0.228 480 L C 0.873 177.826 176.870 0.137 0.000 1.123 480 L CA 0.004 54.964 54.840 0.200 0.000 0.890 480 L CB -0.217 41.944 42.059 0.170 0.000 1.103 480 L HN 0.141 nan 8.230 nan 0.000 0.468 481 R N 1.408 121.979 120.500 0.119 0.000 2.421 481 R HA 0.083 4.531 4.340 0.180 0.000 0.305 481 R C -1.522 174.841 176.300 0.105 0.000 1.039 481 R CA -1.181 54.983 56.100 0.108 0.000 1.003 481 R CB 0.545 30.907 30.300 0.104 0.000 0.959 481 R HN -0.118 nan 8.270 nan 0.000 0.427 482 P HA -0.139 nan 4.420 nan 0.000 0.216 482 P C -0.059 177.297 177.300 0.093 0.000 1.150 482 P CA 1.213 64.367 63.100 0.091 0.000 0.837 482 P CB 0.272 32.019 31.700 0.078 0.000 0.786 483 E N -1.291 118.964 120.200 0.091 0.000 2.478 483 E HA 0.003 4.461 4.350 0.180 0.000 0.198 483 E C 0.144 176.803 176.600 0.099 0.000 1.046 483 E CA 0.310 56.764 56.400 0.091 0.000 0.870 483 E CB -0.292 29.459 29.700 0.085 0.000 0.818 483 E HN 0.090 nan 8.360 nan 0.000 0.527 484 V N 1.750 121.723 119.914 0.099 0.000 2.394 484 V HA 0.192 4.420 4.120 0.180 0.000 0.282 484 V C -0.539 175.621 176.094 0.111 0.000 1.031 484 V CA -0.958 61.404 62.300 0.103 0.000 0.881 484 V CB 1.442 33.312 31.823 0.078 0.000 0.982 484 V HN 0.081 nan 8.190 nan 0.000 0.451 485 L N 7.414 128.714 121.223 0.128 0.000 2.261 485 L HA 0.527 4.975 4.340 0.180 0.000 0.289 485 L C -0.237 176.655 176.870 0.037 0.000 1.059 485 L CA 0.419 55.312 54.840 0.088 0.000 0.816 485 L CB 1.191 43.346 42.059 0.160 0.000 1.191 485 L HN 0.445 nan 8.230 nan 0.000 0.431 486 V N 5.948 125.827 119.914 -0.058 0.000 2.532 486 V HA 0.494 4.722 4.120 0.180 0.000 0.295 486 V C -0.481 175.437 176.094 -0.294 0.000 1.041 486 V CA -0.381 61.890 62.300 -0.049 0.000 0.926 486 V CB 1.427 33.296 31.823 0.076 0.000 0.992 486 V HN 0.515 nan 8.190 nan 0.000 0.457 487 F N 1.782 121.868 119.950 0.226 0.000 2.529 487 F HA 0.509 5.146 4.527 0.183 0.000 0.320 487 F C 0.445 176.318 175.800 0.122 0.000 1.118 487 F CA -0.831 57.337 58.000 0.280 0.000 0.915 487 F CB 1.573 40.882 39.000 0.516 0.000 1.161 487 F HN 0.382 nan 8.300 nan 0.000 0.445 488 E N 3.019 123.342 120.200 0.205 0.000 2.373 488 E HA 0.253 4.711 4.350 0.180 0.000 0.263 488 E C -2.406 174.316 176.600 0.203 0.000 1.073 488 E CA -1.861 54.669 56.400 0.217 0.000 0.894 488 E CB 0.352 30.113 29.700 0.101 0.000 1.008 488 E HN 0.212 nan 8.360 nan 0.000 0.420 489 P HA -0.055 nan 4.420 nan 0.000 0.270 489 P C 0.961 178.210 177.300 -0.084 0.000 1.223 489 P CA -0.303 62.794 63.100 -0.005 0.000 0.785 489 P CB 0.477 32.130 31.700 -0.079 0.000 0.923 490 L N 3.285 124.412 121.223 -0.160 0.000 2.043 490 L HA -0.143 4.305 4.340 0.180 0.000 0.212 490 L C 1.895 178.520 176.870 -0.409 0.000 1.075 490 L CA 1.688 56.080 54.840 -0.747 0.000 0.752 490 L CB -1.648 40.010 42.059 -0.668 0.000 0.891 490 L HN 0.604 nan 8.230 nan 0.000 0.432 491 W N -0.441 120.781 121.300 -0.131 0.000 2.387 491 W HA -0.194 4.573 4.660 0.179 0.000 0.272 491 W C 1.741 178.230 176.519 -0.050 0.000 1.224 491 W CA 1.196 58.501 57.345 -0.068 0.000 1.210 491 W CB -1.860 27.688 29.460 0.146 0.000 1.125 491 W HN 0.459 nan 8.180 nan 0.000 0.572 492 T N 0.224 114.396 114.554 -0.637 0.000 3.077 492 T HA -0.170 4.288 4.350 0.180 0.000 0.269 492 T C 1.804 176.388 174.700 -0.193 0.000 1.146 492 T CA 1.577 63.301 62.100 -0.626 0.000 1.091 492 T CB -0.985 67.457 68.868 -0.712 0.000 0.892 492 T HN 0.221 nan 8.240 nan 0.000 0.533 493 V N -0.949 118.916 119.914 -0.081 0.000 2.970 493 V HA 0.042 4.270 4.120 0.180 0.000 0.260 493 V C 2.330 178.480 176.094 0.093 0.000 1.100 493 V CA 0.408 62.731 62.300 0.039 0.000 1.122 493 V CB -1.062 30.844 31.823 0.139 0.000 0.721 493 V HN 0.319 nan 8.190 nan 0.000 0.483 494 I N 0.974 121.572 120.570 0.046 0.000 2.142 494 I HA -0.038 4.240 4.170 0.180 0.000 0.240 494 I C 0.424 176.656 176.117 0.192 0.000 1.078 494 I CA 1.237 62.544 61.300 0.011 0.000 1.343 494 I CB -2.747 35.100 38.000 -0.254 0.000 1.046 494 I HN 0.333 nan 8.210 nan 0.000 0.405 495 P HA -0.128 nan 4.420 nan 0.000 0.216 495 P C 1.596 179.023 177.300 0.212 0.000 1.150 495 P CA 1.738 64.980 63.100 0.237 0.000 0.843 495 P CB -0.210 31.456 31.700 -0.056 0.000 0.787 496 G N -1.737 107.113 108.800 0.083 0.000 2.650 496 G HA2 -0.125 3.942 3.960 0.180 0.000 0.214 496 G HA3 -0.125 3.942 3.960 0.180 0.000 0.214 496 G C 0.760 175.738 174.900 0.129 0.000 1.136 496 G CA -0.038 45.108 45.100 0.077 0.000 0.789 496 G HN 0.248 nan 8.290 nan 0.000 0.536 497 N N 1.235 120.053 118.700 0.198 0.000 2.420 497 N HA 0.051 4.899 4.740 0.180 0.000 0.262 497 N C 1.618 177.166 175.510 0.064 0.000 1.144 497 N CA -0.151 52.980 53.050 0.134 0.000 0.952 497 N CB 0.951 39.571 38.487 0.222 0.000 1.081 497 N HN 0.377 nan 8.380 nan 0.000 0.480 498 K N 2.504 122.900 120.400 -0.007 0.000 2.360 498 K HA -0.132 4.296 4.320 0.180 0.000 0.201 498 K C 1.421 177.965 176.600 -0.092 0.000 1.046 498 K CA 1.239 57.507 56.287 -0.032 0.000 0.940 498 K CB -0.108 32.357 32.500 -0.059 0.000 0.748 498 K HN 0.415 nan 8.250 nan 0.000 0.465 499 A N 1.701 124.388 122.820 -0.222 0.000 2.131 499 A HA -0.083 4.345 4.320 0.180 0.000 0.220 499 A C 2.005 179.535 177.584 -0.090 0.000 1.158 499 A CA 0.948 52.816 52.037 -0.282 0.000 0.665 499 A CB -0.525 17.970 19.000 -0.842 0.000 0.795 499 A HN 0.475 nan 8.150 nan 0.000 0.460 500 I N -0.606 120.003 120.570 0.065 0.000 2.876 500 I HA -0.086 4.191 4.170 0.180 0.000 0.264 500 I C 1.816 177.961 176.117 0.046 0.000 1.204 500 I CA 0.420 61.865 61.300 0.242 0.000 1.485 500 I CB -0.014 38.202 38.000 0.360 0.000 1.103 500 I HN 0.318 nan 8.210 nan 0.000 0.446 501 L N 1.345 122.553 121.223 -0.025 0.000 2.079 501 L HA -0.156 4.291 4.340 0.180 0.000 0.210 501 L C -0.461 176.340 176.870 -0.115 0.000 1.081 501 L CA 1.524 56.321 54.840 -0.072 0.000 0.752 501 L CB -2.272 39.741 42.059 -0.077 0.000 0.896 501 L HN 0.229 nan 8.230 nan 0.000 0.433 502 P HA -0.124 nan 4.420 nan 0.000 0.217 502 P C 1.850 179.083 177.300 -0.111 0.000 1.151 502 P CA 1.325 64.192 63.100 -0.389 0.000 0.828 502 P CB 0.102 31.046 31.700 -1.260 0.000 0.788 503 I N -1.476 119.067 120.570 -0.045 0.000 2.179 503 I HA -0.215 4.063 4.170 0.180 0.000 0.242 503 I C 2.183 178.329 176.117 0.048 0.000 1.088 503 I CA 1.017 62.351 61.300 0.057 0.000 1.357 503 I CB -0.757 37.316 38.000 0.122 0.000 1.051 503 I HN -0.080 nan 8.210 nan 0.000 0.409 504 L N 0.719 121.966 121.223 0.040 0.000 2.042 504 L HA -0.260 4.188 4.340 0.180 0.000 0.210 504 L C 2.219 179.196 176.870 0.179 0.000 1.076 504 L CA 1.915 56.800 54.840 0.075 0.000 0.749 504 L CB -1.019 40.983 42.059 -0.096 0.000 0.893 504 L HN 0.440 nan 8.230 nan 0.000 0.432 505 W N 0.003 121.271 121.300 -0.053 0.000 2.358 505 W HA -0.255 4.513 4.660 0.179 0.000 0.303 505 W C 2.560 179.035 176.519 -0.072 0.000 1.208 505 W CA 2.137 59.447 57.345 -0.059 0.000 1.274 505 W CB -0.352 29.037 29.460 -0.119 0.000 1.138 505 W HN 0.506 nan 8.180 nan 0.000 0.515 506 S N 0.562 116.272 115.700 0.017 0.000 2.423 506 S HA -0.193 4.385 4.470 0.180 0.000 0.231 506 S C 1.930 176.381 174.600 -0.247 0.000 1.014 506 S CA 1.295 59.430 58.200 -0.108 0.000 0.965 506 S CB -0.933 62.265 63.200 -0.004 0.000 0.785 506 S HN 0.343 nan 8.310 nan 0.000 0.495 507 L N -1.052 119.998 121.223 -0.288 0.000 2.240 507 L HA 0.264 4.712 4.340 0.180 0.000 0.211 507 L C 0.148 176.394 176.870 -1.040 0.000 1.106 507 L CA 0.693 55.157 54.840 -0.627 0.000 0.793 507 L CB -0.124 41.524 42.059 -0.685 0.000 0.927 507 L HN 0.288 nan 8.230 nan 0.000 0.446 508 F N -0.100 119.703 119.950 -0.246 0.000 2.593 508 F HA 0.309 4.944 4.527 0.181 0.000 0.336 508 F C -2.251 173.244 175.800 -0.508 0.000 1.491 508 F CA -2.406 55.443 58.000 -0.251 0.000 1.114 508 F CB 0.105 39.014 39.000 -0.152 0.000 1.468 508 F HN -0.189 nan 8.300 nan 0.000 0.579 509 P HA -0.019 nan 4.420 nan 0.000 0.264 509 P C -0.313 176.466 177.300 -0.868 0.000 1.193 509 P CA 0.730 63.150 63.100 -1.134 0.000 0.763 509 P CB 0.323 31.629 31.700 -0.657 0.000 0.810 510 H N -2.083 116.198 119.070 -1.315 0.000 2.862 510 H HA -0.203 4.461 4.556 0.180 0.000 0.290 510 H C 0.755 175.965 175.328 -0.196 0.000 1.211 510 H CA 0.642 56.437 56.048 -0.422 0.000 1.140 510 H CB -2.347 27.330 29.762 -0.143 0.000 1.341 510 H HN 0.593 nan 8.280 nan 0.000 0.392 511 H N 1.733 120.668 119.070 -0.226 0.000 2.764 511 H HA 0.081 4.745 4.556 0.180 0.000 0.341 511 H C 1.553 176.850 175.328 -0.053 0.000 1.072 511 H CA 0.641 56.630 56.048 -0.100 0.000 1.444 511 H CB 0.671 30.386 29.762 -0.078 0.000 1.458 511 H HN 0.642 nan 8.280 nan 0.000 0.572 512 R N 3.276 123.577 120.500 -0.332 0.000 2.170 512 R HA -0.186 4.262 4.340 0.180 0.000 0.242 512 R C 0.314 176.639 176.300 0.041 0.000 1.145 512 R CA 1.672 57.665 56.100 -0.179 0.000 0.984 512 R CB -0.324 29.742 30.300 -0.390 0.000 0.869 512 R HN 0.443 nan 8.270 nan 0.000 0.455 513 Y N 0.838 121.379 120.300 0.401 0.000 2.457 513 Y HA 0.382 5.040 4.550 0.181 0.000 0.263 513 Y C 0.802 176.762 175.900 0.101 0.000 1.164 513 Y CA -0.662 57.559 58.100 0.201 0.000 1.274 513 Y CB 0.265 38.834 38.460 0.181 0.000 1.097 513 Y HN -0.067 nan 8.280 nan 0.000 0.523 514 L N 0.402 121.793 121.223 0.280 0.000 2.352 514 L HA 0.470 4.918 4.340 0.180 0.000 0.269 514 L C -0.486 176.504 176.870 0.201 0.000 1.034 514 L CA -0.838 54.156 54.840 0.256 0.000 0.806 514 L CB 1.861 44.162 42.059 0.404 0.000 1.244 514 L HN -0.146 nan 8.230 nan 0.000 0.447 515 L N 0.977 122.235 121.223 0.058 0.000 2.317 515 L HA 0.320 4.768 4.340 0.180 0.000 0.281 515 L C -0.109 176.443 176.870 -0.530 0.000 1.024 515 L CA -0.717 54.028 54.840 -0.158 0.000 0.810 515 L CB 1.726 43.710 42.059 -0.125 0.000 1.240 515 L HN 0.535 nan 8.230 nan 0.000 0.427 516 D N 2.205 122.042 120.400 -0.937 0.000 2.472 516 D HA 0.077 4.825 4.640 0.180 0.000 0.248 516 D C -0.821 174.878 176.300 -1.001 0.000 1.174 516 D CA 0.585 53.529 54.000 -1.761 0.000 0.883 516 D CB 0.750 40.963 40.800 -0.979 0.000 1.149 516 D HN 0.476 nan 8.370 nan 0.000 0.488 517 T N 3.550 117.452 114.554 -1.086 0.000 2.933 517 T HA 0.423 4.881 4.350 0.180 0.000 0.305 517 T C -0.767 173.682 174.700 -0.418 0.000 1.092 517 T CA -0.924 60.868 62.100 -0.514 0.000 1.008 517 T CB 2.431 71.103 68.868 -0.327 0.000 1.102 517 T HN 0.347 nan 8.240 nan 0.000 0.469 518 D N -0.307 119.925 120.400 -0.281 0.000 2.639 518 D HA 0.340 5.088 4.640 0.180 0.000 0.271 518 D C -0.429 175.798 176.300 -0.122 0.000 1.254 518 D CA -0.712 53.150 54.000 -0.229 0.000 0.810 518 D CB 1.587 42.317 40.800 -0.116 0.000 1.351 518 D HN 0.454 nan 8.370 nan 0.000 0.427 519 F N 0.089 120.094 119.950 0.092 0.000 2.789 519 F HA 0.079 4.714 4.527 0.180 0.000 0.300 519 F C 1.423 177.308 175.800 0.142 0.000 1.132 519 F CA 0.331 58.417 58.000 0.145 0.000 1.404 519 F CB 0.623 39.664 39.000 0.069 0.000 1.114 519 F HN 0.182 nan 8.300 nan 0.000 0.584 520 T N -2.768 111.845 114.554 0.099 0.000 2.901 520 T HA 0.568 5.026 4.350 0.180 0.000 0.293 520 T C -0.645 173.749 174.700 -0.510 0.000 1.084 520 T CA -0.855 61.093 62.100 -0.255 0.000 1.008 520 T CB 1.903 70.696 68.868 -0.125 0.000 1.170 520 T HN -0.313 nan 8.240 nan 0.000 0.509 521 V N 3.895 123.365 119.914 -0.741 0.000 2.405 521 V HA 0.255 4.482 4.120 0.180 0.000 0.264 521 V C 0.523 176.379 176.094 -0.396 0.000 1.048 521 V CA -0.740 61.139 62.300 -0.701 0.000 0.966 521 V CB -0.325 31.057 31.823 -0.736 0.000 1.015 521 V HN 0.799 nan 8.190 nan 0.000 0.477 522 N N 3.723 122.234 118.700 -0.315 0.000 2.328 522 N HA 0.147 4.995 4.740 0.180 0.000 0.277 522 N C 0.540 175.961 175.510 -0.148 0.000 1.286 522 N CA -0.457 52.489 53.050 -0.173 0.000 0.949 522 N CB 0.568 38.990 38.487 -0.109 0.000 1.136 522 N HN 0.518 nan 8.380 nan 0.000 0.550 523 D N 0.010 120.368 120.400 -0.070 0.000 2.355 523 D HA 0.028 4.776 4.640 0.180 0.000 0.206 523 D C 1.231 177.523 176.300 -0.013 0.000 1.010 523 D CA 0.558 54.535 54.000 -0.037 0.000 0.875 523 D CB 0.172 40.966 40.800 -0.011 0.000 0.966 523 D HN 0.496 nan 8.370 nan 0.000 0.512 524 E N 0.409 120.606 120.200 -0.006 0.000 2.046 524 E HA -0.039 4.419 4.350 0.180 0.000 0.190 524 E C 2.088 178.692 176.600 0.008 0.000 0.982 524 E CA 0.465 56.882 56.400 0.029 0.000 0.800 524 E CB 0.023 29.762 29.700 0.066 0.000 0.756 524 E HN 0.226 nan 8.360 nan 0.000 0.449 525 L N 0.837 122.018 121.223 -0.069 0.000 2.131 525 L HA -0.164 4.284 4.340 0.180 0.000 0.210 525 L C 2.398 179.299 176.870 0.052 0.000 1.092 525 L CA 0.585 55.371 54.840 -0.089 0.000 0.759 525 L CB -0.263 41.580 42.059 -0.360 0.000 0.903 525 L HN 0.054 nan 8.230 nan 0.000 0.435 526 V N -0.044 119.872 119.914 0.004 0.000 2.283 526 V HA -0.275 3.953 4.120 0.180 0.000 0.243 526 V C 2.532 178.706 176.094 0.133 0.000 1.039 526 V CA 1.883 64.268 62.300 0.142 0.000 1.016 526 V CB -0.606 31.254 31.823 0.063 0.000 0.650 526 V HN 0.467 nan 8.190 nan 0.000 0.449 527 K N 0.343 120.789 120.400 0.078 0.000 2.032 527 K HA -0.225 4.203 4.320 0.180 0.000 0.209 527 K C 2.036 178.683 176.600 0.078 0.000 1.048 527 K CA 2.295 58.622 56.287 0.066 0.000 0.927 527 K CB -0.426 32.105 32.500 0.052 0.000 0.712 527 K HN 0.495 nan 8.250 nan 0.000 0.441 528 T N -0.036 114.575 114.554 0.094 0.000 2.951 528 T HA 0.097 4.555 4.350 0.180 0.000 0.268 528 T C 0.641 175.407 174.700 0.111 0.000 1.073 528 T CA 0.855 63.015 62.100 0.100 0.000 1.134 528 T CB -0.251 68.684 68.868 0.112 0.000 0.884 528 T HN 0.656 nan 8.240 nan 0.000 0.479 529 G N 1.381 110.282 108.800 0.168 0.000 2.777 529 G HA2 0.088 4.156 3.960 0.180 0.000 0.686 529 G HA3 0.088 4.156 3.960 0.180 0.000 0.686 529 G C -0.906 174.123 174.900 0.215 0.000 1.177 529 G CA -0.589 44.593 45.100 0.136 0.000 0.775 529 G HN 0.738 nan 8.290 nan 0.000 0.613 530 Y N -1.637 118.674 120.300 0.019 0.000 2.609 530 Y HA 0.876 5.534 4.550 0.180 0.000 0.336 530 Y C -0.076 175.828 175.900 0.006 0.000 1.129 530 Y CA -1.222 56.889 58.100 0.018 0.000 1.040 530 Y CB 0.796 39.281 38.460 0.041 0.000 1.310 530 Y HN 1.846 nan 8.280 nan 0.000 0.460 531 A N 1.537 124.378 122.820 0.035 0.000 2.312 531 A HA 0.764 5.192 4.320 0.180 0.000 0.326 531 A C -1.319 176.254 177.584 -0.019 0.000 1.172 531 A CA -0.838 51.158 52.037 -0.068 0.000 0.821 531 A CB 1.025 19.972 19.000 -0.088 0.000 1.166 531 A HN 0.741 nan 8.150 nan 0.000 0.493 532 V N 2.638 122.487 119.914 -0.108 0.000 2.370 532 V HA 0.364 4.592 4.120 0.180 0.000 0.283 532 V C -0.115 175.844 176.094 -0.224 0.000 1.023 532 V CA -0.350 61.810 62.300 -0.233 0.000 0.857 532 V CB 0.994 32.734 31.823 -0.138 0.000 0.985 532 V HN 0.869 nan 8.190 nan 0.000 0.443 533 K N 6.781 127.016 120.400 -0.275 0.000 2.413 533 K HA 0.471 4.899 4.320 0.180 0.000 0.257 533 K C -2.764 173.729 176.600 -0.178 0.000 0.946 533 K CA -1.724 54.450 56.287 -0.189 0.000 0.823 533 K CB 2.517 34.918 32.500 -0.165 0.000 1.109 533 K HN 0.396 nan 8.250 nan 0.000 0.427 534 P HA 0.115 nan 4.420 nan 0.000 0.276 534 P C -0.401 176.856 177.300 -0.071 0.000 1.230 534 P CA -0.061 62.987 63.100 -0.088 0.000 0.776 534 P CB 0.896 32.558 31.700 -0.062 0.000 0.888 544 D N 5.121 125.467 120.400 -0.090 0.000 2.277 544 D HA 0.648 5.396 4.640 0.180 0.000 0.250 544 D C -0.417 175.811 176.300 -0.121 0.000 1.032 544 D CA -0.447 53.498 54.000 -0.091 0.000 0.947 544 D CB 2.649 43.404 40.800 -0.074 0.000 1.159 544 D HN 0.244 nan 8.370 nan 0.000 0.460 545 L N 0.356 121.504 121.223 -0.126 0.000 2.331 545 L HA 0.597 5.045 4.340 0.180 0.000 0.275 545 L C -0.010 176.736 176.870 -0.206 0.000 1.022 545 L CA -1.009 53.735 54.840 -0.160 0.000 0.812 545 L CB 1.911 43.898 42.059 -0.120 0.000 1.257 545 L HN 0.237 nan 8.230 nan 0.000 0.435 565 N N 2.374 121.127 118.700 0.089 0.000 2.647 565 N HA 0.631 5.479 4.740 0.180 0.000 0.266 565 N C -1.086 174.427 175.510 0.007 0.000 1.373 565 N CA -1.110 51.913 53.050 -0.044 0.000 0.807 565 N CB 1.791 40.117 38.487 -0.268 0.000 1.513 565 N HN 0.487 nan 8.380 nan 0.000 0.505 566 I N -1.612 118.841 120.570 -0.196 0.000 2.562 566 I HA 0.556 4.834 4.170 0.180 0.000 0.301 566 I C -1.484 174.356 176.117 -0.461 0.000 1.003 566 I CA -0.669 60.533 61.300 -0.163 0.000 1.127 566 I CB 1.183 39.076 38.000 -0.177 0.000 1.304 566 I HN 0.469 nan 8.210 nan 0.000 0.446 567 Y N 3.130 123.383 120.300 -0.079 0.000 2.376 567 Y HA 0.541 5.199 4.550 0.180 0.000 0.340 567 Y C -0.212 175.622 175.900 -0.110 0.000 0.965 567 Y CA -0.554 57.527 58.100 -0.032 0.000 1.078 567 Y CB 1.874 40.272 38.460 -0.104 0.000 1.193 567 Y HN 0.602 nan 8.280 nan 0.000 0.452 568 Q N 3.411 123.228 119.800 0.028 0.000 2.323 568 Q HA 0.324 4.772 4.340 0.180 0.000 0.271 568 Q C -1.155 174.862 176.000 0.028 0.000 1.048 568 Q CA -1.109 54.659 55.803 -0.058 0.000 0.792 568 Q CB 1.705 30.378 28.738 -0.109 0.000 1.280 568 Q HN 0.766 nan 8.270 nan 0.000 0.441 569 Q N 2.727 122.513 119.800 -0.023 0.000 2.333 569 Q HA 0.095 4.543 4.340 0.180 0.000 0.299 569 Q C -0.804 175.276 176.000 0.133 0.000 1.067 569 Q CA 0.113 55.964 55.803 0.079 0.000 0.943 569 Q CB 0.442 29.217 28.738 0.062 0.000 1.233 569 Q HN 0.565 nan 8.270 nan 0.000 0.401 570 L N 2.529 123.840 121.223 0.147 0.000 2.453 570 L HA 0.186 4.634 4.340 0.180 0.000 0.272 570 L C -0.277 176.747 176.870 0.256 0.000 1.182 570 L CA 0.045 54.962 54.840 0.128 0.000 0.858 570 L CB 0.267 42.357 42.059 0.051 0.000 1.120 570 L HN 0.721 nan 8.230 nan 0.000 0.474 571 W N 4.734 126.053 121.300 0.032 0.000 1.768 571 W HA 0.217 4.985 4.660 0.180 0.000 0.306 571 W C -1.251 175.360 176.519 0.154 0.000 1.025 571 W CA -1.080 56.327 57.345 0.103 0.000 0.993 571 W CB 0.637 30.185 29.460 0.148 0.000 0.966 571 W HN 0.425 nan 8.180 nan 0.000 0.285 572 C N 3.072 122.476 119.300 0.173 0.000 2.595 572 C HA 0.423 4.991 4.460 0.180 0.000 0.384 572 C C 1.330 176.471 174.990 0.251 0.000 1.289 572 C CA -0.207 58.921 59.018 0.183 0.000 2.372 572 C CB 0.240 28.010 27.740 0.049 0.000 2.593 572 C HN 0.365 nan 8.230 nan 0.000 0.639 573 L N 4.710 126.105 121.223 0.287 0.000 2.456 573 L HA 0.229 4.677 4.340 0.180 0.000 0.272 573 L C -1.471 175.575 176.870 0.293 0.000 1.189 573 L CA -0.864 54.152 54.840 0.294 0.000 0.846 573 L CB 0.246 42.481 42.059 0.293 0.000 1.111 573 L HN 0.517 nan 8.230 nan 0.000 0.475 574 P HA 0.072 nan 4.420 nan 0.000 0.272 574 P C -1.238 176.089 177.300 0.045 0.000 1.230 574 P CA -0.429 62.732 63.100 0.103 0.000 0.788 574 P CB 1.038 32.768 31.700 0.051 0.000 0.949 575 K N 1.388 121.726 120.400 -0.103 0.000 2.235 575 K HA 0.364 4.792 4.320 0.180 0.000 0.266 575 K C 0.184 176.690 176.600 -0.157 0.000 0.980 575 K CA -0.677 55.397 56.287 -0.354 0.000 0.849 575 K CB 1.325 33.495 32.500 -0.548 0.000 1.098 575 K HN 0.142 nan 8.250 nan 0.000 0.445 576 V N 1.984 121.839 119.914 -0.098 0.000 3.001 576 V HA 0.091 4.319 4.120 0.180 0.000 0.228 576 V C -0.202 175.962 176.094 0.117 0.000 1.204 576 V CA 0.508 62.840 62.300 0.053 0.000 1.247 576 V CB 0.445 32.350 31.823 0.137 0.000 1.093 576 V HN 0.718 nan 8.190 nan 0.000 0.504 577 D N 0.107 120.623 120.400 0.193 0.000 2.749 577 D HA 0.491 5.239 4.640 0.180 0.000 0.338 577 D C 0.869 177.135 176.300 -0.057 0.000 1.236 577 D CA 0.811 54.829 54.000 0.030 0.000 0.845 577 D CB 0.446 41.206 40.800 -0.066 0.000 1.080 577 D HN 0.499 nan 8.370 nan 0.000 0.497 578 G N 1.203 109.959 108.800 -0.073 0.000 2.157 578 G HA2 -0.267 3.801 3.960 0.180 0.000 0.248 578 G HA3 -0.267 3.801 3.960 0.180 0.000 0.248 578 G C 0.370 175.202 174.900 -0.113 0.000 0.979 578 G CA -0.079 44.961 45.100 -0.100 0.000 0.650 578 G HN 0.364 nan 8.290 nan 0.000 0.529 579 K N -0.910 119.418 120.400 -0.120 0.000 2.477 579 K HA 0.541 4.969 4.320 0.180 0.000 0.255 579 K C -1.192 175.275 176.600 -0.221 0.000 0.952 579 K CA -0.988 55.236 56.287 -0.106 0.000 0.826 579 K CB 1.692 34.203 32.500 0.018 0.000 1.331 579 K HN 0.062 nan 8.250 nan 0.000 0.437 580 Y N 1.870 122.166 120.300 -0.007 0.000 2.365 580 Y HA 0.220 4.878 4.550 0.180 0.000 0.340 580 Y C 0.277 176.145 175.900 -0.053 0.000 1.016 580 Y CA -0.624 57.468 58.100 -0.014 0.000 1.196 580 Y CB 0.587 39.055 38.460 0.014 0.000 1.167 580 Y HN 0.177 nan 8.280 nan 0.000 0.509 581 I N 4.026 124.603 120.570 0.011 0.000 2.354 581 I HA 0.246 4.524 4.170 0.180 0.000 0.292 581 I C -0.309 175.784 176.117 -0.041 0.000 0.989 581 I CA -0.931 60.305 61.300 -0.106 0.000 1.188 581 I CB 1.522 39.334 38.000 -0.314 0.000 1.342 581 I HN 0.626 nan 8.210 nan 0.000 0.457 582 Q N 5.349 125.122 119.800 -0.045 0.000 2.316 582 Q HA 0.525 4.973 4.340 0.180 0.000 0.264 582 Q C -1.585 174.375 176.000 -0.066 0.000 0.987 582 Q CA -0.572 55.206 55.803 -0.042 0.000 0.852 582 Q CB 2.259 30.992 28.738 -0.008 0.000 1.287 582 Q HN 0.476 nan 8.270 nan 0.000 0.448 583 V N 4.006 123.888 119.914 -0.053 0.000 2.432 583 V HA 0.323 4.551 4.120 0.180 0.000 0.275 583 V C -0.345 175.766 176.094 0.028 0.000 1.043 583 V CA -0.460 61.811 62.300 -0.049 0.000 0.925 583 V CB 0.940 32.710 31.823 -0.088 0.000 0.985 583 V HN 0.883 nan 8.190 nan 0.000 0.466 584 C N 3.674 122.945 119.300 -0.047 0.000 2.507 584 C HA 0.841 5.409 4.460 0.180 0.000 0.319 584 C C 0.439 175.320 174.990 -0.183 0.000 1.208 584 C CA -0.719 58.243 59.018 -0.093 0.000 1.619 584 C CB 1.411 28.997 27.740 -0.256 0.000 2.230 584 C HN 0.947 nan 8.230 nan 0.000 0.492 585 T N -0.800 113.680 114.554 -0.123 0.000 2.887 585 T HA 0.754 5.212 4.350 0.180 0.000 0.288 585 T C -0.926 173.592 174.700 -0.303 0.000 1.021 585 T CA -0.384 61.630 62.100 -0.143 0.000 1.000 585 T CB 0.909 69.861 68.868 0.139 0.000 1.034 585 T HN 0.331 nan 8.240 nan 0.000 0.467 586 F N 1.966 121.844 119.950 -0.120 0.000 2.404 586 F HA 0.545 5.181 4.527 0.183 0.000 0.339 586 F C 1.365 177.121 175.800 -0.074 0.000 1.105 586 F CA -0.570 57.358 58.000 -0.121 0.000 1.087 586 F CB 1.706 40.565 39.000 -0.235 0.000 1.143 586 F HN 0.833 nan 8.300 nan 0.000 0.491 587 T N -0.149 114.539 114.554 0.224 0.000 2.895 587 T HA 0.809 5.267 4.350 0.180 0.000 0.283 587 T C -0.880 173.908 174.700 0.146 0.000 1.014 587 T CA -0.792 61.399 62.100 0.152 0.000 1.037 587 T CB 1.607 70.590 68.868 0.192 0.000 1.006 587 T HN 0.344 nan 8.240 nan 0.000 0.468 588 V N 1.852 121.795 119.914 0.049 0.000 2.524 588 V HA 0.642 4.870 4.120 0.180 0.000 0.297 588 V C 1.020 177.095 176.094 -0.031 0.000 1.035 588 V CA -0.277 62.029 62.300 0.009 0.000 0.867 588 V CB 0.958 32.766 31.823 -0.024 0.000 1.004 588 V HN 1.453 nan 8.190 nan 0.000 0.426 589 G N 3.372 112.156 108.800 -0.026 0.000 2.321 589 G HA2 0.036 4.104 3.960 0.180 0.000 0.287 589 G HA3 0.036 4.104 3.960 0.180 0.000 0.287 589 G C 1.279 176.159 174.900 -0.034 0.000 1.018 589 G CA 1.115 46.217 45.100 0.003 0.000 0.855 589 G HN 2.431 nan 8.290 nan 0.000 0.507 590 G N -1.779 106.904 108.800 -0.196 0.000 2.205 590 G HA2 -0.312 3.756 3.960 0.180 0.000 0.261 590 G HA3 -0.312 3.756 3.960 0.180 0.000 0.261 590 G C 0.301 175.034 174.900 -0.278 0.000 0.980 590 G CA 0.681 45.387 45.100 -0.657 0.000 0.632 590 G HN 1.017 nan 8.290 nan 0.000 0.533 591 N N -0.755 117.895 118.700 -0.084 0.000 2.483 591 N HA 0.475 5.323 4.740 0.180 0.000 0.285 591 N C -0.376 175.186 175.510 0.087 0.000 1.210 591 N CA -0.640 52.426 53.050 0.025 0.000 0.931 591 N CB 0.879 39.373 38.487 0.011 0.000 1.220 591 N HN 0.200 nan 8.380 nan 0.000 0.542 592 Y N -0.000 120.306 120.300 0.011 0.000 2.526 592 Y HA 0.257 4.913 4.550 0.177 0.000 0.330 592 Y C 1.235 177.164 175.900 0.048 0.000 1.156 592 Y CA 0.351 58.474 58.100 0.038 0.000 1.419 592 Y CB 0.425 38.904 38.460 0.033 0.000 1.250 592 Y HN 0.645 nan 8.280 nan 0.000 0.540 593 G N 2.755 111.267 108.800 -0.479 0.000 3.228 593 G HA2 0.482 4.550 3.960 0.180 0.000 0.245 593 G HA3 0.482 4.550 3.960 0.180 0.000 0.245 593 G C 0.189 174.781 174.900 -0.513 0.000 1.051 593 G CA 0.215 45.102 45.100 -0.355 0.000 0.809 593 G HN 1.317 nan 8.290 nan 0.000 0.531 594 G N -1.296 106.793 108.800 -1.185 0.000 2.359 594 G HA2 0.394 4.462 3.960 0.180 0.000 0.303 594 G HA3 0.394 4.462 3.960 0.180 0.000 0.303 594 G C -1.123 173.680 174.900 -0.163 0.000 1.293 594 G CA -0.251 44.541 45.100 -0.514 0.000 0.964 594 G HN 0.521 nan 8.290 nan 0.000 0.531 595 T N -0.492 114.141 114.554 0.132 0.000 2.909 595 T HA 0.768 5.226 4.350 0.180 0.000 0.299 595 T C -0.083 174.664 174.700 0.078 0.000 1.073 595 T CA 0.201 62.358 62.100 0.095 0.000 0.999 595 T CB 1.256 70.206 68.868 0.137 0.000 1.098 595 T HN 2.031 nan 8.240 nan 0.000 0.477 596 C N 1.337 120.623 119.300 -0.024 0.000 3.323 596 C HA 0.892 5.460 4.460 0.180 0.000 0.324 596 C C -1.720 173.227 174.990 -0.072 0.000 1.428 596 C CA -1.147 57.863 59.018 -0.014 0.000 1.368 596 C CB -0.006 27.766 27.740 0.054 0.000 1.731 596 C HN 0.887 nan 8.230 nan 0.000 0.455 597 L N 0.959 122.140 121.223 -0.071 0.000 2.362 597 L HA 0.714 5.162 4.340 0.180 0.000 0.271 597 L C -0.153 176.672 176.870 -0.074 0.000 1.002 597 L CA -0.534 54.249 54.840 -0.094 0.000 0.818 597 L CB 1.794 43.772 42.059 -0.135 0.000 1.298 597 L HN 0.761 nan 8.230 nan 0.000 0.420 598 R N 0.612 121.071 120.500 -0.070 0.000 2.534 598 R HA 0.727 5.175 4.340 0.180 0.000 0.301 598 R C -0.376 175.904 176.300 -0.033 0.000 0.961 598 R CA -0.439 55.641 56.100 -0.034 0.000 0.871 598 R CB 2.248 32.537 30.300 -0.018 0.000 1.170 598 R HN 0.802 nan 8.270 nan 0.000 0.446 599 G N 0.740 109.536 108.800 -0.007 0.000 2.574 599 G HA2 0.506 4.574 3.960 0.180 0.000 0.299 599 G HA3 0.506 4.574 3.960 0.180 0.000 0.299 599 G C -1.596 173.336 174.900 0.053 0.000 1.298 599 G CA -0.136 44.970 45.100 0.010 0.000 0.952 599 G HN 0.527 nan 8.290 nan 0.000 0.477 600 D N -0.793 119.662 120.400 0.091 0.000 2.663 600 D HA 0.097 4.845 4.640 0.180 0.000 0.233 600 D C 0.245 176.651 176.300 0.177 0.000 1.240 600 D CA -0.412 53.653 54.000 0.108 0.000 0.774 600 D CB 2.260 43.114 40.800 0.090 0.000 1.443 600 D HN 0.404 nan 8.370 nan 0.000 0.441 601 E N -0.055 120.229 120.200 0.141 0.000 2.285 601 E HA -0.012 4.446 4.350 0.180 0.000 0.194 601 E C 0.887 177.647 176.600 0.266 0.000 0.997 601 E CA 0.324 56.826 56.400 0.170 0.000 0.845 601 E CB 0.317 30.072 29.700 0.092 0.000 0.782 601 E HN 0.252 nan 8.360 nan 0.000 0.491 602 S N -0.111 115.686 115.700 0.162 0.000 2.645 602 S HA 0.139 4.717 4.470 0.180 0.000 0.266 602 S C 0.803 175.313 174.600 -0.150 0.000 1.258 602 S CA -0.570 57.652 58.200 0.037 0.000 0.990 602 S CB 0.994 64.190 63.200 -0.006 0.000 0.967 602 S HN 0.204 nan 8.310 nan 0.000 0.556 603 L N 2.196 123.149 121.223 -0.450 0.000 2.558 603 L HA 0.321 4.769 4.340 0.180 0.000 0.225 603 L C -0.608 176.067 176.870 -0.326 0.000 1.128 603 L CA 0.151 54.497 54.840 -0.824 0.000 0.868 603 L CB 0.444 42.080 42.059 -0.705 0.000 1.006 603 L HN 0.446 nan 8.230 nan 0.000 0.454 604 V N 1.441 121.254 119.914 -0.169 0.000 2.334 604 V HA 0.257 4.485 4.120 0.180 0.000 0.281 604 V C 0.315 176.397 176.094 -0.020 0.000 1.016 604 V CA -0.838 61.417 62.300 -0.076 0.000 0.832 604 V CB 1.578 33.355 31.823 -0.076 0.000 0.999 604 V HN -0.055 nan 8.190 nan 0.000 0.439 605 I N 5.626 126.207 120.570 0.019 0.000 2.588 605 I HA 0.302 4.580 4.170 0.180 0.000 0.283 605 I C 0.501 176.630 176.117 0.020 0.000 1.119 605 I CA 0.137 61.458 61.300 0.035 0.000 1.419 605 I CB 0.685 38.718 38.000 0.055 0.000 1.394 605 I HN 0.533 nan 8.210 nan 0.000 0.562 606 K N 5.366 125.776 120.400 0.017 0.000 2.280 606 K HA 0.301 4.729 4.320 0.180 0.000 0.234 606 K C 0.882 177.488 176.600 0.010 0.000 1.028 606 K CA -0.791 55.501 56.287 0.008 0.000 0.882 606 K CB 1.152 33.655 32.500 0.005 0.000 1.194 606 K HN 0.438 nan 8.250 nan 0.000 0.458 607 K N -0.236 120.166 120.400 0.003 0.000 2.280 607 K HA -0.125 4.303 4.320 0.180 0.000 0.202 607 K C 1.085 177.690 176.600 0.008 0.000 1.047 607 K CA 1.482 57.769 56.287 0.001 0.000 0.942 607 K CB 0.158 32.650 32.500 -0.012 0.000 0.739 607 K HN 0.300 nan 8.250 nan 0.000 0.457 608 E N 1.855 122.061 120.200 0.010 0.000 2.435 608 E HA -0.012 4.446 4.350 0.180 0.000 0.195 608 E C -0.175 176.441 176.600 0.027 0.000 1.029 608 E CA 0.181 56.591 56.400 0.016 0.000 0.865 608 E CB 0.177 29.883 29.700 0.011 0.000 0.833 608 E HN 0.447 nan 8.360 nan 0.000 0.510 609 S N 0.849 116.565 115.700 0.027 0.000 2.560 609 S HA 0.058 4.636 4.470 0.180 0.000 0.284 609 S C 0.013 174.636 174.600 0.039 0.000 1.327 609 S CA -0.850 57.370 58.200 0.034 0.000 1.055 609 S CB 0.632 63.853 63.200 0.034 0.000 0.868 609 S HN -0.059 nan 8.310 nan 0.000 0.506 610 D N 1.804 122.230 120.400 0.043 0.000 2.399 610 D HA 0.205 4.953 4.640 0.180 0.000 0.241 610 D C 0.477 176.798 176.300 0.035 0.000 1.133 610 D CA -0.090 53.939 54.000 0.048 0.000 0.890 610 D CB 0.292 41.122 40.800 0.050 0.000 1.201 610 D HN 0.432 nan 8.370 nan 0.000 0.432 611 I N 1.814 122.406 120.570 0.037 0.000 2.519 611 I HA 0.055 4.332 4.170 0.180 0.000 0.287 611 I C 0.755 176.862 176.117 -0.018 0.000 1.047 611 I CA -0.077 61.229 61.300 0.010 0.000 1.381 611 I CB 0.661 38.675 38.000 0.023 0.000 1.417 611 I HN 0.154 nan 8.210 nan 0.000 0.540 612 E N 6.782 126.961 120.200 -0.035 0.000 2.195 612 E HA 0.408 4.866 4.350 0.180 0.000 0.271 612 E C -2.378 174.135 176.600 -0.145 0.000 0.923 612 E CA -2.028 54.356 56.400 -0.025 0.000 0.790 612 E CB 1.491 31.262 29.700 0.118 0.000 1.155 612 E HN 0.219 nan 8.360 nan 0.000 0.402 613 P HA 0.020 nan 4.420 nan 0.000 0.264 613 P C -0.726 176.369 177.300 -0.342 0.000 1.193 613 P CA -0.059 62.602 63.100 -0.731 0.000 0.763 613 P CB 0.296 31.021 31.700 -1.625 0.000 0.810 614 L N 5.590 126.649 121.223 -0.274 0.000 2.386 614 L HA 0.586 5.034 4.340 0.180 0.000 0.271 614 L C -1.397 175.386 176.870 -0.146 0.000 0.993 614 L CA -0.374 54.400 54.840 -0.109 0.000 0.819 614 L CB 1.285 43.296 42.059 -0.080 0.000 1.294 614 L HN 0.204 nan 8.230 nan 0.000 0.414 615 I N 5.659 126.168 120.570 -0.103 0.000 2.499 615 I HA 0.347 4.625 4.170 0.180 0.000 0.288 615 I C -0.661 175.309 176.117 -0.245 0.000 1.048 615 I CA -0.651 60.511 61.300 -0.229 0.000 1.062 615 I CB 2.154 39.964 38.000 -0.317 0.000 1.238 615 I HN 0.246 nan 8.210 nan 0.000 0.426 616 V N 6.931 126.538 119.914 -0.512 0.000 2.461 616 V HA 0.413 4.641 4.120 0.180 0.000 0.275 616 V C 0.097 175.983 176.094 -0.346 0.000 1.047 616 V CA -0.384 61.598 62.300 -0.530 0.000 0.955 616 V CB 2.118 33.351 31.823 -0.983 0.000 0.988 616 V HN 0.509 nan 8.190 nan 0.000 0.471 617 V N 5.716 125.573 119.914 -0.095 0.000 2.962 617 V HA 0.517 4.745 4.120 0.180 0.000 0.313 617 V C 0.180 176.326 176.094 0.087 0.000 1.099 617 V CA -0.927 61.398 62.300 0.042 0.000 0.971 617 V CB 2.402 34.271 31.823 0.078 0.000 1.028 617 V HN 0.900 nan 8.190 nan 0.000 0.430 618 K N 0.000 120.473 120.400 0.122 0.000 2.780 618 K HA 0.000 4.428 4.320 0.180 0.000 0.191 618 K CA 0.000 56.355 56.287 0.114 0.000 0.838 618 K CB 0.000 32.570 32.500 0.117 0.000 1.064 618 K HN 0.000 nan 8.250 nan 0.000 0.543