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 3c9c_1_A DATA FIRST_RESID 11 DATA SEQUENCE SFDDAVEERV INEEYKIWKK NTPFLYDLVM THALEWPSLT AQWLPDVTKQ DATA SEQUENCE DGKDYSVHRL ILGTHTSDEQ NHLLIASVQL PSEDXXXXXX XXXXXXXXXX DATA SEQUENCE XFGSVCGKIE IEIKINHEGE VNRARYMPQN ACVIATKTPS SDVLVFDYTK DATA SEQUENCE HPXXXXXXXX CQPDLRLRGH QKEGYGLSWN PNLNGYLLSA SDDHTICLWD DATA SEQUENCE INATPKEHRV IDAKNIFTGH TAVVEDVAWH LLHESLFGSV ADDQKLMIWD DATA SEQUENCE TRNNNTSKPS HTVDAHTAEV NCLSFNPYSE FILATGSADK TVALWDLRNL DATA SEQUENCE KLKLHSFESH KDEIFQVQWS PHNETILASS GTDRRLHVWD LSKIGEEQST DATA SEQUENCE EDAEDGPPEL LFIHGGHTAK ISDFSWNPNE PWIICSVSED NIMQVWQMAE DATA SEQUENCE NVYND 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.668 174.600 0.113 0.000 1.055 11 S CA 0.000 58.247 58.200 0.079 0.000 1.107 11 S CB 0.000 63.231 63.200 0.051 0.000 0.593 12 F N 3.979 123.929 119.950 0.001 0.000 2.065 12 F HA -0.045 4.482 4.527 -0.000 0.000 0.298 12 F C 1.823 177.624 175.800 0.001 0.000 1.112 12 F CA 2.482 60.482 58.000 0.001 0.000 1.212 12 F CB -0.262 38.739 39.000 0.001 0.000 0.975 12 F HN 0.756 nan 8.300 nan 0.000 0.476 13 D N 0.261 120.650 120.400 -0.018 0.000 2.182 13 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 13 D C 1.853 178.071 176.300 -0.137 0.000 0.986 13 D CA 1.515 55.438 54.000 -0.128 0.000 0.847 13 D CB -0.442 40.357 40.800 -0.001 0.000 0.942 13 D HN 0.393 nan 8.370 nan 0.000 0.467 14 D N 0.620 120.974 120.400 -0.076 0.000 2.084 14 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 14 D C 2.120 178.361 176.300 -0.098 0.000 0.985 14 D CA 1.259 55.221 54.000 -0.065 0.000 0.826 14 D CB -0.429 40.354 40.800 -0.027 0.000 0.978 14 D HN 0.115 nan 8.370 nan 0.000 0.456 15 A N 0.964 123.718 122.820 -0.109 0.000 1.883 15 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 15 A C 2.575 180.051 177.584 -0.179 0.000 1.186 15 A CA 1.658 53.626 52.037 -0.115 0.000 0.624 15 A CB -0.913 18.040 19.000 -0.078 0.000 0.822 15 A HN 0.143 nan 8.150 nan 0.000 0.444 16 V N 0.052 119.768 119.914 -0.329 0.000 2.255 16 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 16 V C 2.529 178.512 176.094 -0.185 0.000 1.051 16 V CA 2.515 64.616 62.300 -0.332 0.000 1.018 16 V CB -0.921 30.595 31.823 -0.512 0.000 0.641 16 V HN 0.816 nan 8.190 nan 0.000 0.445 17 E N 0.392 120.497 120.200 -0.158 0.000 2.048 17 E HA -0.343 4.007 4.350 -0.000 0.000 0.202 17 E C 2.282 178.834 176.600 -0.079 0.000 1.021 17 E CA 2.150 58.491 56.400 -0.098 0.000 0.825 17 E CB -0.324 29.330 29.700 -0.077 0.000 0.756 17 E HN 0.693 nan 8.360 nan 0.000 0.454 18 E N -0.181 119.973 120.200 -0.077 0.000 2.086 18 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 18 E C 2.292 178.861 176.600 -0.052 0.000 1.012 18 E CA 1.323 57.687 56.400 -0.060 0.000 0.812 18 E CB 0.021 29.688 29.700 -0.055 0.000 0.743 18 E HN 0.131 nan 8.360 nan 0.000 0.453 19 R N 0.032 120.496 120.500 -0.061 0.000 2.096 19 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 19 R C 2.414 178.693 176.300 -0.035 0.000 1.127 19 R CA 1.235 57.308 56.100 -0.045 0.000 0.968 19 R CB -0.682 29.585 30.300 -0.054 0.000 0.861 19 R HN 0.234 nan 8.270 nan 0.000 0.440 20 V N 1.196 121.082 119.914 -0.046 0.000 2.358 20 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 20 V C 2.458 178.540 176.094 -0.020 0.000 1.047 20 V CA 1.415 63.695 62.300 -0.033 0.000 1.035 20 V CB -0.489 31.309 31.823 -0.041 0.000 0.658 20 V HN 0.169 nan 8.190 nan 0.000 0.452 21 I N 0.734 121.288 120.570 -0.028 0.000 2.091 21 I HA -0.277 3.892 4.170 -0.000 0.000 0.239 21 I C 2.546 178.673 176.117 0.016 0.000 1.061 21 I CA 1.867 63.153 61.300 -0.024 0.000 1.317 21 I CB -0.582 37.388 38.000 -0.050 0.000 1.031 21 I HN 0.367 nan 8.210 nan 0.000 0.401 22 N N 0.448 119.156 118.700 0.014 0.000 2.104 22 N HA -0.189 4.550 4.740 -0.000 0.000 0.190 22 N C 1.776 177.340 175.510 0.090 0.000 1.024 22 N CA 1.232 54.320 53.050 0.063 0.000 0.853 22 N CB -0.326 38.179 38.487 0.031 0.000 1.008 22 N HN 0.352 nan 8.380 nan 0.000 0.424 23 E N 1.300 121.525 120.200 0.041 0.000 2.106 23 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 23 E C 1.729 178.348 176.600 0.030 0.000 0.984 23 E CA 0.696 57.112 56.400 0.027 0.000 0.806 23 E CB -0.071 29.632 29.700 0.004 0.000 0.750 23 E HN 0.530 nan 8.360 nan 0.000 0.458 24 E N -0.398 119.824 120.200 0.037 0.000 2.107 24 E HA -0.165 4.184 4.350 -0.000 0.000 0.191 24 E C 1.919 178.569 176.600 0.082 0.000 0.982 24 E CA 0.480 56.901 56.400 0.034 0.000 0.809 24 E CB -0.225 29.482 29.700 0.012 0.000 0.756 24 E HN 0.233 nan 8.360 nan 0.000 0.459 25 Y N 2.327 122.623 120.300 -0.007 0.000 2.274 25 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 25 Y C 1.797 177.766 175.900 0.114 0.000 1.145 25 Y CA 1.356 59.476 58.100 0.035 0.000 1.203 25 Y CB 0.086 38.528 38.460 -0.029 0.000 0.984 25 Y HN -0.150 nan 8.280 nan 0.000 0.533 26 K N -0.414 119.955 120.400 -0.052 0.000 2.025 26 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 26 K C 1.880 178.396 176.600 -0.140 0.000 1.049 26 K CA 1.572 57.783 56.287 -0.126 0.000 0.933 26 K CB -0.202 32.275 32.500 -0.039 0.000 0.714 26 K HN 0.229 nan 8.250 nan 0.000 0.438 27 I N 0.266 120.791 120.570 -0.074 0.000 2.151 27 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 27 I C 2.232 178.288 176.117 -0.100 0.000 1.080 27 I CA 1.352 62.602 61.300 -0.083 0.000 1.339 27 I CB -1.534 36.436 38.000 -0.049 0.000 1.039 27 I HN 0.367 nan 8.210 nan 0.000 0.409 28 W N 2.671 123.824 121.300 -0.245 0.000 2.298 28 W HA -0.284 4.376 4.660 -0.000 0.000 0.328 28 W C 2.796 179.143 176.519 -0.288 0.000 1.259 28 W CA 2.386 59.575 57.345 -0.261 0.000 1.251 28 W CB -0.529 28.756 29.460 -0.290 0.000 1.161 28 W HN 0.022 nan 8.180 nan 0.000 0.466 29 K N -0.098 120.047 120.400 -0.425 0.000 2.052 29 K HA -0.281 4.039 4.320 -0.000 0.000 0.215 29 K C 2.092 178.434 176.600 -0.429 0.000 1.053 29 K CA 2.425 58.380 56.287 -0.554 0.000 0.934 29 K CB -0.451 31.802 32.500 -0.411 0.000 0.717 29 K HN 0.182 nan 8.250 nan 0.000 0.450 30 K N 0.249 120.468 120.400 -0.302 0.000 2.147 30 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 30 K C 1.636 178.077 176.600 -0.266 0.000 1.049 30 K CA 0.985 57.132 56.287 -0.233 0.000 0.936 30 K CB -0.063 32.323 32.500 -0.191 0.000 0.722 30 K HN 0.214 nan 8.250 nan 0.000 0.446 31 N N 0.156 118.659 118.700 -0.329 0.000 2.415 31 N HA -0.046 4.694 4.740 -0.000 0.000 0.176 31 N C 1.431 176.842 175.510 -0.164 0.000 1.042 31 N CA 0.623 53.485 53.050 -0.314 0.000 0.902 31 N CB 0.010 38.331 38.487 -0.276 0.000 0.986 31 N HN 0.074 nan 8.380 nan 0.000 0.447 32 T N 2.496 116.823 114.554 -0.378 0.000 2.602 32 T HA -0.152 4.198 4.350 -0.000 0.000 0.264 32 T C -0.909 173.810 174.700 0.033 0.000 1.085 32 T CA 1.875 63.761 62.100 -0.357 0.000 1.164 32 T CB -1.180 67.305 68.868 -0.638 0.000 0.860 32 T HN 0.355 nan 8.240 nan 0.000 0.442 33 P HA -0.092 nan 4.420 nan 0.000 0.222 33 P C 0.847 178.231 177.300 0.140 0.000 1.142 33 P CA 1.245 64.414 63.100 0.116 0.000 0.788 33 P CB -0.225 31.537 31.700 0.104 0.000 0.767 34 F N -0.872 119.064 119.950 -0.024 0.000 2.437 34 F HA 0.173 4.700 4.527 -0.000 0.000 0.288 34 F C 2.453 178.257 175.800 0.007 0.000 1.085 34 F CA 0.617 58.605 58.000 -0.019 0.000 1.430 34 F CB -0.919 38.057 39.000 -0.040 0.000 1.120 34 F HN -0.251 nan 8.300 nan 0.000 0.556 35 L N -1.945 119.442 121.223 0.273 0.000 2.416 35 L HA 0.050 4.390 4.340 -0.000 0.000 0.216 35 L C -0.406 176.447 176.870 -0.028 0.000 1.098 35 L CA 0.371 55.311 54.840 0.166 0.000 0.840 35 L CB -0.157 42.017 42.059 0.191 0.000 0.981 35 L HN -0.012 nan 8.230 nan 0.000 0.462 36 Y N -1.496 118.875 120.300 0.118 0.000 2.598 36 Y HA 0.295 4.845 4.550 -0.000 0.000 0.340 36 Y C 0.541 176.474 175.900 0.055 0.000 1.038 36 Y CA -1.185 56.984 58.100 0.116 0.000 1.100 36 Y CB 0.953 39.515 38.460 0.170 0.000 1.281 36 Y HN -0.203 nan 8.280 nan 0.000 0.488 37 D N 0.080 120.619 120.400 0.231 0.000 2.479 37 D HA 0.171 4.811 4.640 -0.000 0.000 0.216 37 D C -0.839 175.560 176.300 0.164 0.000 1.110 37 D CA 0.705 54.784 54.000 0.131 0.000 0.841 37 D CB 1.207 42.054 40.800 0.078 0.000 1.040 37 D HN 0.108 nan 8.370 nan 0.000 0.505 38 L N 1.019 122.398 121.223 0.259 0.000 2.565 38 L HA 0.384 4.723 4.340 -0.000 0.000 0.261 38 L C -1.944 175.118 176.870 0.320 0.000 0.932 38 L CA -0.553 54.428 54.840 0.235 0.000 0.878 38 L CB 2.165 44.345 42.059 0.202 0.000 1.333 38 L HN -0.356 nan 8.230 nan 0.000 0.409 39 V N 5.509 125.556 119.914 0.221 0.000 2.653 39 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 39 V C -0.467 175.739 176.094 0.186 0.000 1.097 39 V CA -0.360 62.071 62.300 0.218 0.000 0.908 39 V CB 2.057 33.882 31.823 0.003 0.000 1.024 39 V HN 0.786 nan 8.190 nan 0.000 0.435 40 M N 3.227 122.970 119.600 0.238 0.000 2.395 40 M HA 0.597 5.077 4.480 -0.000 0.000 0.307 40 M C -0.616 175.817 176.300 0.221 0.000 1.091 40 M CA -0.350 55.067 55.300 0.195 0.000 0.919 40 M CB 2.739 35.448 32.600 0.182 0.000 1.662 40 M HN 0.528 nan 8.290 nan 0.000 0.440 41 T N 0.505 115.174 114.554 0.190 0.000 3.241 41 T HA 0.243 4.593 4.350 -0.000 0.000 0.387 41 T C -0.796 174.004 174.700 0.167 0.000 1.451 41 T CA -0.534 61.673 62.100 0.178 0.000 1.363 41 T CB -0.381 68.583 68.868 0.160 0.000 1.074 41 T HN 0.551 nan 8.240 nan 0.000 0.598 42 H N 1.928 121.047 119.070 0.082 0.000 2.607 42 H HA 0.645 5.200 4.556 -0.000 0.000 0.367 42 H C -0.199 175.154 175.328 0.041 0.000 1.181 42 H CA -0.302 55.777 56.048 0.052 0.000 1.402 42 H CB 0.756 30.546 29.762 0.046 0.000 1.474 42 H HN 0.600 nan 8.280 nan 0.000 0.596 43 A N 5.766 128.170 122.820 -0.693 0.000 2.483 43 A HA 0.361 4.681 4.320 -0.000 0.000 0.308 43 A C -0.509 176.754 177.584 -0.535 0.000 1.291 43 A CA -0.731 51.050 52.037 -0.427 0.000 0.774 43 A CB -0.252 18.596 19.000 -0.254 0.000 1.134 43 A HN 0.682 nan 8.150 nan 0.000 0.471 44 L N 0.993 122.039 121.223 -0.295 0.000 2.489 44 L HA -0.005 4.335 4.340 -0.000 0.000 0.285 44 L C 2.002 178.779 176.870 -0.154 0.000 1.259 44 L CA 0.126 54.887 54.840 -0.131 0.000 0.828 44 L CB 0.450 42.521 42.059 0.020 0.000 1.094 44 L HN 0.945 nan 8.230 nan 0.000 0.524 45 E N 0.773 120.873 120.200 -0.167 0.000 2.047 45 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 45 E C -0.230 176.112 176.600 -0.431 0.000 0.987 45 E CA 0.967 57.138 56.400 -0.381 0.000 0.799 45 E CB 0.224 29.635 29.700 -0.482 0.000 0.752 45 E HN 0.509 nan 8.360 nan 0.000 0.449 46 W N 0.195 121.486 121.300 -0.015 0.000 2.761 46 W HA 0.379 5.039 4.660 -0.000 0.000 0.340 46 W C -2.300 174.218 176.519 -0.001 0.000 1.072 46 W CA -2.929 54.412 57.345 -0.006 0.000 1.215 46 W CB 1.308 30.784 29.460 0.026 0.000 1.420 46 W HN -0.101 nan 8.180 nan 0.000 0.519 47 P HA 0.021 nan 4.420 nan 0.000 0.269 47 P C -0.468 176.933 177.300 0.169 0.000 1.209 47 P CA 0.195 63.396 63.100 0.168 0.000 0.776 47 P CB 1.034 32.803 31.700 0.115 0.000 0.876 48 S N 1.278 117.044 115.700 0.109 0.000 2.537 48 S HA 0.436 4.906 4.470 -0.000 0.000 0.301 48 S C 0.665 175.292 174.600 0.045 0.000 1.092 48 S CA -0.658 57.583 58.200 0.068 0.000 1.048 48 S CB 0.177 63.399 63.200 0.036 0.000 1.053 48 S HN 0.302 nan 8.310 nan 0.000 0.501 49 L N 2.366 123.590 121.223 0.001 0.000 2.664 49 L HA 0.304 4.644 4.340 -0.000 0.000 0.233 49 L C 0.955 177.815 176.870 -0.017 0.000 1.113 49 L CA 0.118 54.952 54.840 -0.010 0.000 0.896 49 L CB 0.757 42.774 42.059 -0.070 0.000 1.163 49 L HN 0.580 nan 8.230 nan 0.000 0.497 50 T N -0.103 114.427 114.554 -0.039 0.000 2.906 50 T HA 0.813 5.162 4.350 -0.000 0.000 0.295 50 T C -1.651 173.017 174.700 -0.053 0.000 1.075 50 T CA -0.332 61.742 62.100 -0.043 0.000 1.005 50 T CB 2.185 71.012 68.868 -0.068 0.000 1.136 50 T HN 0.073 nan 8.240 nan 0.000 0.498 51 A N 2.849 125.632 122.820 -0.061 0.000 2.512 51 A HA 0.697 5.017 4.320 -0.000 0.000 0.294 51 A C -1.218 176.302 177.584 -0.108 0.000 1.054 51 A CA -0.557 51.415 52.037 -0.108 0.000 0.756 51 A CB 1.548 20.480 19.000 -0.114 0.000 1.293 51 A HN 0.825 nan 8.150 nan 0.000 0.395 52 Q N 1.862 121.590 119.800 -0.121 0.000 2.327 52 Q HA 0.448 4.787 4.340 -0.000 0.000 0.265 52 Q C -1.932 174.075 176.000 0.012 0.000 0.993 52 Q CA -0.466 55.331 55.803 -0.010 0.000 0.885 52 Q CB 1.357 30.151 28.738 0.093 0.000 1.379 52 Q HN 0.746 nan 8.270 nan 0.000 0.408 53 W N 3.641 125.031 121.300 0.150 0.000 2.238 53 W HA 0.364 5.023 4.660 -0.000 0.000 0.321 53 W C 0.079 176.719 176.519 0.203 0.000 1.293 53 W CA -0.325 57.107 57.345 0.145 0.000 1.204 53 W CB 0.536 30.074 29.460 0.130 0.000 1.167 53 W HN 0.510 nan 8.180 nan 0.000 0.553 54 L N 4.992 126.418 121.223 0.339 0.000 2.475 54 L HA 0.131 4.471 4.340 -0.000 0.000 0.253 54 L C -1.111 175.820 176.870 0.102 0.000 1.198 54 L CA -1.407 53.455 54.840 0.037 0.000 0.814 54 L CB 0.477 42.501 42.059 -0.060 0.000 1.134 54 L HN 0.278 nan 8.230 nan 0.000 0.478 55 P HA -0.075 nan 4.420 nan 0.000 0.217 55 P C -0.561 176.766 177.300 0.045 0.000 1.154 55 P CA 0.650 63.770 63.100 0.034 0.000 0.841 55 P CB -0.093 31.594 31.700 -0.022 0.000 0.788 56 D N 0.110 120.513 120.400 0.004 0.000 2.362 56 D HA 0.092 4.732 4.640 -0.000 0.000 0.238 56 D C -0.225 176.081 176.300 0.010 0.000 1.212 56 D CA 0.149 54.151 54.000 0.004 0.000 0.902 56 D CB 0.941 41.734 40.800 -0.011 0.000 1.180 56 D HN -0.090 nan 8.370 nan 0.000 0.445 57 V N 0.252 120.135 119.914 -0.053 0.000 2.808 57 V HA 0.347 4.466 4.120 -0.000 0.000 0.308 57 V C -0.248 175.756 176.094 -0.151 0.000 1.099 57 V CA -0.815 61.373 62.300 -0.186 0.000 0.920 57 V CB 2.186 33.880 31.823 -0.215 0.000 1.014 57 V HN 0.706 nan 8.190 nan 0.000 0.425 58 T N 4.315 118.762 114.554 -0.178 0.000 2.792 58 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 58 T C -0.489 174.126 174.700 -0.142 0.000 0.990 58 T CA -0.732 61.298 62.100 -0.116 0.000 0.960 58 T CB 1.387 70.214 68.868 -0.068 0.000 0.939 58 T HN 0.609 nan 8.240 nan 0.000 0.439 59 K N 1.974 122.297 120.400 -0.128 0.000 2.350 59 K HA 0.630 4.950 4.320 -0.000 0.000 0.241 59 K C -0.679 175.832 176.600 -0.148 0.000 0.994 59 K CA -1.019 55.174 56.287 -0.157 0.000 0.839 59 K CB 2.136 34.562 32.500 -0.124 0.000 1.244 59 K HN 0.446 nan 8.250 nan 0.000 0.443 60 Q N 1.032 120.718 119.800 -0.189 0.000 2.305 60 Q HA 0.186 4.525 4.340 -0.000 0.000 0.271 60 Q C -1.536 174.383 176.000 -0.136 0.000 1.046 60 Q CA -0.806 54.906 55.803 -0.152 0.000 0.798 60 Q CB 2.216 30.848 28.738 -0.176 0.000 1.286 60 Q HN 0.521 nan 8.270 nan 0.000 0.435 61 D N 0.717 121.064 120.400 -0.088 0.000 2.455 61 D HA 0.167 4.807 4.640 -0.000 0.000 0.241 61 D C 1.087 177.347 176.300 -0.068 0.000 1.138 61 D CA 1.724 55.683 54.000 -0.068 0.000 0.877 61 D CB 1.327 42.099 40.800 -0.047 0.000 1.187 61 D HN 0.886 nan 8.370 nan 0.000 0.451 62 G N 2.504 111.270 108.800 -0.058 0.000 2.729 62 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 62 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 62 G C 0.289 175.162 174.900 -0.046 0.000 1.252 62 G CA -0.257 44.819 45.100 -0.041 0.000 0.751 62 G HN 0.447 nan 8.290 nan 0.000 0.527 63 K N 2.359 122.696 120.400 -0.105 0.000 2.485 63 K HA 0.215 4.535 4.320 -0.000 0.000 0.277 63 K C 0.559 177.102 176.600 -0.095 0.000 0.990 63 K CA 0.578 56.776 56.287 -0.147 0.000 0.994 63 K CB 0.689 32.876 32.500 -0.522 0.000 0.906 63 K HN 0.715 nan 8.250 nan 0.000 0.488 64 D N 1.495 121.946 120.400 0.084 0.000 2.434 64 D HA 0.003 4.642 4.640 -0.000 0.000 0.232 64 D C -0.131 176.300 176.300 0.218 0.000 1.166 64 D CA -0.231 53.842 54.000 0.120 0.000 0.830 64 D CB -0.569 40.311 40.800 0.133 0.000 0.960 64 D HN 0.513 nan 8.370 nan 0.000 0.497 65 Y N -1.955 118.357 120.300 0.020 0.000 2.624 65 Y HA 0.549 5.098 4.550 -0.000 0.000 0.334 65 Y C -1.018 174.892 175.900 0.017 0.000 1.155 65 Y CA -1.393 56.726 58.100 0.032 0.000 1.046 65 Y CB 0.667 39.151 38.460 0.040 0.000 1.316 65 Y HN -0.079 nan 8.280 nan 0.000 0.457 66 S N 0.748 116.513 115.700 0.109 0.000 2.648 66 S HA 0.864 5.334 4.470 -0.000 0.000 0.305 66 S C -1.429 173.210 174.600 0.065 0.000 1.094 66 S CA -0.827 57.347 58.200 -0.043 0.000 0.983 66 S CB 1.927 65.084 63.200 -0.073 0.000 1.101 66 S HN 0.754 nan 8.310 nan 0.000 0.514 67 V N 2.856 122.717 119.914 -0.089 0.000 2.448 67 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 67 V C -0.463 175.522 176.094 -0.182 0.000 1.025 67 V CA -0.519 61.783 62.300 0.004 0.000 0.859 67 V CB 1.031 32.901 31.823 0.078 0.000 0.988 67 V HN 0.902 nan 8.190 nan 0.000 0.431 68 H N 4.250 123.416 119.070 0.161 0.000 2.651 68 H HA 0.708 5.264 4.556 -0.000 0.000 0.353 68 H C -0.602 174.893 175.328 0.278 0.000 1.178 68 H CA -0.826 55.347 56.048 0.208 0.000 1.224 68 H CB 2.372 32.250 29.762 0.193 0.000 1.702 68 H HN 0.506 nan 8.280 nan 0.000 0.550 69 R N 0.837 121.595 120.500 0.430 0.000 2.795 69 R HA 0.586 4.926 4.340 -0.000 0.000 0.275 69 R C -1.016 175.395 176.300 0.184 0.000 0.981 69 R CA -0.860 55.382 56.100 0.237 0.000 0.917 69 R CB 2.273 32.627 30.300 0.090 0.000 1.202 69 R HN 0.315 nan 8.270 nan 0.000 0.469 70 L N 2.274 123.472 121.223 -0.042 0.000 2.370 70 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 70 L C -0.574 176.208 176.870 -0.146 0.000 1.002 70 L CA -1.121 53.599 54.840 -0.200 0.000 0.818 70 L CB 2.120 43.919 42.059 -0.432 0.000 1.325 70 L HN 0.399 nan 8.230 nan 0.000 0.418 71 I N 4.090 124.590 120.570 -0.117 0.000 2.291 71 I HA 0.346 4.515 4.170 -0.000 0.000 0.290 71 I C 0.061 176.113 176.117 -0.109 0.000 1.050 71 I CA 0.060 61.299 61.300 -0.101 0.000 1.245 71 I CB 0.468 38.454 38.000 -0.023 0.000 1.405 71 I HN 0.435 nan 8.210 nan 0.000 0.478 72 L N 4.840 125.996 121.223 -0.113 0.000 2.347 72 L HA 0.922 5.261 4.340 -0.000 0.000 0.268 72 L C 0.609 177.425 176.870 -0.091 0.000 1.019 72 L CA -0.674 54.113 54.840 -0.089 0.000 0.806 72 L CB 2.069 44.091 42.059 -0.062 0.000 1.339 72 L HN 0.623 nan 8.230 nan 0.000 0.463 73 G N -0.912 107.849 108.800 -0.064 0.000 2.695 73 G HA2 0.592 4.552 3.960 -0.000 0.000 0.290 73 G HA3 0.592 4.552 3.960 -0.000 0.000 0.290 73 G C -1.215 173.690 174.900 0.009 0.000 1.410 73 G CA -0.318 44.734 45.100 -0.080 0.000 0.844 73 G HN 0.527 nan 8.290 nan 0.000 0.478 74 T N -2.332 112.238 114.554 0.027 0.000 2.918 74 T HA 0.659 5.009 4.350 -0.000 0.000 0.286 74 T C -0.734 174.003 174.700 0.061 0.000 1.026 74 T CA -0.674 61.502 62.100 0.125 0.000 1.031 74 T CB 1.831 70.832 68.868 0.221 0.000 1.046 74 T HN 0.699 nan 8.240 nan 0.000 0.479 75 H N 1.274 120.294 119.070 -0.083 0.000 2.991 75 H HA 0.492 5.048 4.556 -0.000 0.000 0.304 75 H C -1.269 173.850 175.328 -0.349 0.000 1.040 75 H CA -0.837 55.115 56.048 -0.161 0.000 1.410 75 H CB 0.682 30.397 29.762 -0.078 0.000 1.529 75 H HN 0.964 nan 8.280 nan 0.000 0.509 76 T N 1.814 116.240 114.554 -0.214 0.000 3.293 76 T HA 0.064 4.414 4.350 -0.000 0.000 0.320 76 T C 0.477 175.032 174.700 -0.242 0.000 0.995 76 T CA -0.844 60.952 62.100 -0.506 0.000 1.041 76 T CB 1.095 69.317 68.868 -1.077 0.000 1.058 76 T HN 0.466 nan 8.240 nan 0.000 0.453 77 S N 1.138 116.740 115.700 -0.163 0.000 2.763 77 S HA 0.155 4.624 4.470 -0.000 0.000 0.237 77 S C 0.209 174.743 174.600 -0.110 0.000 0.966 77 S CA -0.322 57.827 58.200 -0.086 0.000 1.017 77 S CB -0.291 62.888 63.200 -0.035 0.000 0.780 77 S HN 0.739 nan 8.310 nan 0.000 0.476 78 D N 1.376 121.673 120.400 -0.172 0.000 3.040 78 D HA 0.181 4.821 4.640 -0.000 0.000 0.221 78 D C 0.511 176.749 176.300 -0.104 0.000 1.515 78 D CA -0.114 53.810 54.000 -0.126 0.000 1.379 78 D CB -0.412 40.304 40.800 -0.139 0.000 0.992 78 D HN 0.378 nan 8.370 nan 0.000 0.234 79 E N 0.518 120.640 120.200 -0.129 0.000 3.655 79 E HA 0.205 4.555 4.350 -0.000 0.000 0.280 79 E C 0.011 176.572 176.600 -0.064 0.000 1.425 79 E CA -0.481 55.899 56.400 -0.033 0.000 1.341 79 E CB 0.409 30.179 29.700 0.117 0.000 1.349 79 E HN -0.025 nan 8.360 nan 0.000 0.775 80 Q N 1.393 121.206 119.800 0.022 0.000 2.313 80 Q HA 0.049 4.389 4.340 -0.000 0.000 0.266 80 Q C -0.974 174.978 176.000 -0.080 0.000 0.989 80 Q CA 0.275 56.056 55.803 -0.037 0.000 0.890 80 Q CB 0.418 29.160 28.738 0.006 0.000 1.200 80 Q HN 0.265 nan 8.270 nan 0.000 0.396 81 N N 2.741 121.326 118.700 -0.191 0.000 2.489 81 N HA 0.381 5.120 4.740 -0.000 0.000 0.284 81 N C -0.983 174.327 175.510 -0.334 0.000 1.158 81 N CA -0.366 52.608 53.050 -0.126 0.000 0.965 81 N CB 0.880 39.344 38.487 -0.039 0.000 1.195 81 N HN 0.613 nan 8.380 nan 0.000 0.506 82 H N -0.572 118.515 119.070 0.030 0.000 3.012 82 H HA 0.375 4.930 4.556 -0.000 0.000 0.367 82 H C -0.783 174.472 175.328 -0.122 0.000 1.211 82 H CA -0.621 55.421 56.048 -0.009 0.000 1.139 82 H CB 1.907 31.679 29.762 0.017 0.000 1.838 82 H HN 0.227 nan 8.280 nan 0.000 0.550 83 L N 3.174 124.357 121.223 -0.065 0.000 2.289 83 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 83 L C -1.281 175.519 176.870 -0.117 0.000 1.049 83 L CA -0.591 54.114 54.840 -0.225 0.000 0.804 83 L CB 0.333 42.136 42.059 -0.427 0.000 1.195 83 L HN 0.441 nan 8.230 nan 0.000 0.428 84 L N 5.239 126.392 121.223 -0.116 0.000 2.341 84 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 84 L C -1.087 175.700 176.870 -0.138 0.000 1.009 84 L CA -0.814 53.968 54.840 -0.097 0.000 0.819 84 L CB 2.342 44.368 42.059 -0.055 0.000 1.323 84 L HN 0.442 nan 8.230 nan 0.000 0.425 85 I N 1.903 122.387 120.570 -0.142 0.000 2.439 85 I HA 0.558 4.727 4.170 -0.000 0.000 0.283 85 I C -0.116 175.936 176.117 -0.109 0.000 1.023 85 I CA -0.204 60.991 61.300 -0.175 0.000 1.100 85 I CB 1.748 39.581 38.000 -0.278 0.000 1.238 85 I HN 0.607 nan 8.210 nan 0.000 0.445 86 A N 4.604 127.368 122.820 -0.093 0.000 2.317 86 A HA 0.835 5.154 4.320 -0.000 0.000 0.327 86 A C -0.126 177.443 177.584 -0.026 0.000 1.178 86 A CA -0.484 51.515 52.037 -0.064 0.000 0.817 86 A CB 0.832 19.788 19.000 -0.074 0.000 1.189 86 A HN 0.658 nan 8.150 nan 0.000 0.489 87 S N 0.889 116.587 115.700 -0.003 0.000 2.489 87 S HA 0.726 5.195 4.470 -0.000 0.000 0.291 87 S C -0.515 174.131 174.600 0.076 0.000 1.151 87 S CA -0.589 57.644 58.200 0.054 0.000 1.082 87 S CB 1.307 64.534 63.200 0.046 0.000 1.019 87 S HN 0.806 nan 8.310 nan 0.000 0.492 88 V N 2.779 122.798 119.914 0.175 0.000 2.638 88 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 88 V C -0.501 175.737 176.094 0.240 0.000 1.052 88 V CA -0.785 61.634 62.300 0.198 0.000 0.885 88 V CB 1.718 33.726 31.823 0.308 0.000 0.999 88 V HN 0.957 nan 8.190 nan 0.000 0.424 89 Q N 4.269 124.161 119.800 0.152 0.000 2.296 89 Q HA 0.644 4.984 4.340 -0.000 0.000 0.257 89 Q C -1.195 174.917 176.000 0.187 0.000 0.942 89 Q CA -0.159 55.742 55.803 0.163 0.000 0.939 89 Q CB 1.623 30.281 28.738 -0.133 0.000 1.198 89 Q HN 0.569 nan 8.270 nan 0.000 0.429 90 L N 4.608 126.006 121.223 0.291 0.000 2.365 90 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 90 L C -2.293 174.715 176.870 0.230 0.000 1.000 90 L CA -2.570 52.408 54.840 0.231 0.000 0.819 90 L CB 1.710 43.900 42.059 0.218 0.000 1.284 90 L HN 0.343 nan 8.230 nan 0.000 0.418 91 P HA 0.018 nan 4.420 nan 0.000 0.269 91 P C -0.559 176.823 177.300 0.135 0.000 1.205 91 P CA 0.365 63.553 63.100 0.148 0.000 0.780 91 P CB 0.656 32.418 31.700 0.103 0.000 0.858 92 S N 0.655 116.424 115.700 0.114 0.000 2.748 92 S HA 0.130 4.599 4.470 -0.000 0.000 0.299 92 S C 1.147 175.781 174.600 0.057 0.000 1.119 92 S CA -0.545 57.701 58.200 0.077 0.000 0.997 92 S CB 0.237 63.469 63.200 0.054 0.000 1.223 92 S HN 0.364 nan 8.310 nan 0.000 0.541 93 E N 1.306 121.530 120.200 0.040 0.000 2.279 93 E HA -0.158 4.192 4.350 -0.000 0.000 0.205 93 E C 0.047 176.665 176.600 0.030 0.000 1.028 93 E CA 1.586 58.004 56.400 0.031 0.000 0.830 93 E CB -0.152 29.560 29.700 0.020 0.000 0.736 93 E HN 0.411 nan 8.360 nan 0.000 0.478 113 G N 1.963 110.266 108.800 -0.829 0.000 2.184 113 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.264 113 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.264 113 G C 0.122 174.863 174.900 -0.265 0.000 0.975 113 G CA 0.420 45.115 45.100 -0.674 0.000 0.642 113 G HN 0.986 nan 8.290 nan 0.000 0.536 114 S N -0.587 115.035 115.700 -0.131 0.000 2.624 114 S HA 0.534 5.004 4.470 -0.000 0.000 0.263 114 S C 0.975 175.548 174.600 -0.045 0.000 1.287 114 S CA -0.260 57.906 58.200 -0.056 0.000 0.990 114 S CB 1.775 64.971 63.200 -0.006 0.000 0.950 114 S HN 0.708 nan 8.310 nan 0.000 0.561 115 V N 1.117 121.014 119.914 -0.028 0.000 2.872 115 V HA -0.015 4.105 4.120 -0.000 0.000 0.307 115 V C 0.670 176.753 176.094 -0.018 0.000 1.072 115 V CA -0.361 61.926 62.300 -0.023 0.000 1.148 115 V CB -0.247 31.561 31.823 -0.024 0.000 0.954 115 V HN 0.983 nan 8.190 nan 0.000 0.490 116 C N 3.531 122.819 119.300 -0.019 0.000 2.580 116 C HA 0.551 5.011 4.460 -0.000 0.000 0.371 116 C C 1.245 176.211 174.990 -0.040 0.000 1.308 116 C CA -0.425 58.584 59.018 -0.015 0.000 2.428 116 C CB 0.267 28.004 27.740 -0.005 0.000 2.529 116 C HN 1.094 nan 8.230 nan 0.000 0.657 117 G N 0.696 109.478 108.800 -0.031 0.000 2.527 117 G HA2 0.204 4.164 3.960 -0.000 0.000 0.248 117 G HA3 0.204 4.164 3.960 -0.000 0.000 0.248 117 G C 0.611 175.466 174.900 -0.076 0.000 1.231 117 G CA -0.410 44.664 45.100 -0.044 0.000 0.838 117 G HN 0.870 nan 8.290 nan 0.000 0.570 118 K N -0.182 120.169 120.400 -0.081 0.000 2.442 118 K HA 0.004 4.324 4.320 -0.000 0.000 0.198 118 K C 0.373 176.931 176.600 -0.070 0.000 1.044 118 K CA 0.850 57.084 56.287 -0.089 0.000 0.948 118 K CB -0.049 32.416 32.500 -0.058 0.000 0.762 118 K HN 0.372 nan 8.250 nan 0.000 0.472 119 I N 1.202 121.695 120.570 -0.128 0.000 2.478 119 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 119 I C -0.645 175.327 176.117 -0.241 0.000 1.042 119 I CA -0.528 60.649 61.300 -0.204 0.000 1.067 119 I CB 2.097 39.871 38.000 -0.377 0.000 1.233 119 I HN -0.016 nan 8.210 nan 0.000 0.431 120 E N 5.498 125.613 120.200 -0.141 0.000 2.445 120 E HA 0.580 4.930 4.350 -0.000 0.000 0.273 120 E C -1.452 175.106 176.600 -0.070 0.000 0.961 120 E CA -1.035 55.307 56.400 -0.096 0.000 0.807 120 E CB 2.879 32.555 29.700 -0.041 0.000 1.362 120 E HN 0.224 nan 8.360 nan 0.000 0.453 121 I N 2.085 122.627 120.570 -0.046 0.000 2.371 121 I HA 0.110 4.280 4.170 -0.000 0.000 0.282 121 I C 0.935 177.033 176.117 -0.031 0.000 1.031 121 I CA 0.234 61.509 61.300 -0.042 0.000 1.180 121 I CB 0.846 38.821 38.000 -0.042 0.000 1.336 121 I HN 0.525 nan 8.210 nan 0.000 0.467 122 E N 4.475 124.657 120.200 -0.030 0.000 2.008 122 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 122 E C 0.502 177.096 176.600 -0.010 0.000 0.986 122 E CA 1.056 57.449 56.400 -0.012 0.000 0.807 122 E CB 0.250 29.946 29.700 -0.007 0.000 0.766 122 E HN 0.327 nan 8.360 nan 0.000 0.450 123 I N 0.419 120.968 120.570 -0.035 0.000 2.918 123 I HA 0.328 4.498 4.170 -0.000 0.000 0.316 123 I C 0.076 176.172 176.117 -0.035 0.000 1.001 123 I CA -0.326 60.963 61.300 -0.019 0.000 1.142 123 I CB 1.282 39.256 38.000 -0.044 0.000 1.356 123 I HN -0.012 nan 8.210 nan 0.000 0.524 124 K N 2.320 122.718 120.400 -0.004 0.000 2.578 124 K HA 0.662 4.981 4.320 -0.000 0.000 0.269 124 K C -2.041 174.589 176.600 0.050 0.000 0.941 124 K CA -0.499 55.789 56.287 0.002 0.000 0.847 124 K CB 2.417 34.900 32.500 -0.027 0.000 1.397 124 K HN 0.505 nan 8.250 nan 0.000 0.422 125 I N 3.202 123.819 120.570 0.080 0.000 2.651 125 I HA 0.160 4.329 4.170 -0.000 0.000 0.287 125 I C -0.778 175.369 176.117 0.049 0.000 1.244 125 I CA -0.979 60.333 61.300 0.021 0.000 1.061 125 I CB 1.921 39.815 38.000 -0.177 0.000 1.286 125 I HN 0.567 nan 8.210 nan 0.000 0.434 126 N N 5.234 123.955 118.700 0.035 0.000 2.412 126 N HA 0.017 4.757 4.740 -0.000 0.000 0.254 126 N C -0.556 174.910 175.510 -0.073 0.000 1.232 126 N CA 0.624 53.551 53.050 -0.204 0.000 0.880 126 N CB 0.620 39.026 38.487 -0.135 0.000 1.076 126 N HN 0.545 nan 8.380 nan 0.000 0.458 127 H N 0.967 119.899 119.070 -0.231 0.000 2.689 127 H HA 0.064 4.620 4.556 -0.000 0.000 0.346 127 H C -0.576 174.696 175.328 -0.095 0.000 1.037 127 H CA -0.598 55.386 56.048 -0.107 0.000 1.234 127 H CB 1.264 30.939 29.762 -0.145 0.000 1.572 127 H HN 0.593 nan 8.280 nan 0.000 0.524 128 E N 4.001 123.991 120.200 -0.350 0.000 1.881 128 E HA 0.402 4.752 4.350 -0.000 0.000 0.264 128 E C 0.289 176.785 176.600 -0.172 0.000 1.243 128 E CA -0.149 56.117 56.400 -0.225 0.000 0.965 128 E CB -0.034 29.546 29.700 -0.200 0.000 1.055 128 E HN 0.841 nan 8.360 nan 0.000 0.412 129 G N 2.593 111.366 108.800 -0.044 0.000 2.662 129 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.686 129 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.686 129 G C -0.726 174.235 174.900 0.102 0.000 1.271 129 G CA -0.755 44.346 45.100 0.002 0.000 0.816 129 G HN 0.538 nan 8.290 nan 0.000 0.608 130 E N -1.524 118.667 120.200 -0.015 0.000 2.468 130 E HA 0.353 4.703 4.350 -0.000 0.000 0.263 130 E C 0.585 177.109 176.600 -0.127 0.000 1.192 130 E CA 0.075 56.414 56.400 -0.102 0.000 1.016 130 E CB 0.529 30.052 29.700 -0.294 0.000 0.980 130 E HN 0.753 nan 8.360 nan 0.000 0.467 131 V N 3.015 122.776 119.914 -0.255 0.000 2.311 131 V HA 0.087 4.207 4.120 -0.000 0.000 0.275 131 V C 0.618 176.519 176.094 -0.320 0.000 1.022 131 V CA -0.650 61.438 62.300 -0.354 0.000 0.830 131 V CB 0.974 32.526 31.823 -0.452 0.000 1.012 131 V HN 0.552 nan 8.190 nan 0.000 0.452 132 N N 3.363 121.828 118.700 -0.392 0.000 2.106 132 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 132 N C 0.746 176.057 175.510 -0.332 0.000 1.029 132 N CA 1.012 53.700 53.050 -0.604 0.000 0.848 132 N CB 0.165 37.929 38.487 -1.204 0.000 1.007 132 N HN 0.453 nan 8.380 nan 0.000 0.423 133 R N -0.704 119.658 120.500 -0.231 0.000 2.774 133 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 133 R C -1.341 174.914 176.300 -0.075 0.000 1.000 133 R CA -0.796 55.246 56.100 -0.097 0.000 0.906 133 R CB 1.957 32.241 30.300 -0.027 0.000 1.227 133 R HN 0.047 nan 8.270 nan 0.000 0.468 134 A N 2.036 124.842 122.820 -0.024 0.000 2.466 134 A HA 0.695 5.015 4.320 -0.000 0.000 0.284 134 A C -1.065 176.571 177.584 0.087 0.000 1.049 134 A CA -0.753 51.291 52.037 0.013 0.000 0.760 134 A CB 1.350 20.313 19.000 -0.063 0.000 1.274 134 A HN 0.392 nan 8.150 nan 0.000 0.412 135 R N 1.651 122.265 120.500 0.190 0.000 2.574 135 R HA 0.397 4.737 4.340 -0.000 0.000 0.288 135 R C -1.167 175.322 176.300 0.315 0.000 1.004 135 R CA -0.446 55.788 56.100 0.222 0.000 0.895 135 R CB 1.448 31.894 30.300 0.243 0.000 1.191 135 R HN 0.847 nan 8.270 nan 0.000 0.444 136 Y N 0.190 120.574 120.300 0.139 0.000 2.300 136 Y HA 0.476 5.025 4.550 -0.000 0.000 0.328 136 Y C 0.496 176.165 175.900 -0.384 0.000 1.270 136 Y CA -1.009 57.072 58.100 -0.032 0.000 1.352 136 Y CB 0.680 39.149 38.460 0.015 0.000 1.286 136 Y HN 0.539 nan 8.280 nan 0.000 0.536 137 M N 4.959 124.226 119.600 -0.556 0.000 2.120 137 M HA 0.245 4.724 4.480 -0.000 0.000 0.354 137 M C -1.985 174.171 176.300 -0.240 0.000 1.287 137 M CA -1.939 52.728 55.300 -1.054 0.000 1.103 137 M CB 1.348 33.114 32.600 -1.390 0.000 1.623 137 M HN 0.527 nan 8.290 nan 0.000 0.471 138 P HA -0.242 nan 4.420 nan 0.000 0.217 138 P C 0.469 177.786 177.300 0.029 0.000 1.162 138 P CA 1.814 64.935 63.100 0.035 0.000 0.901 138 P CB 0.131 31.824 31.700 -0.012 0.000 0.793 139 Q N -2.094 117.676 119.800 -0.049 0.000 2.291 139 Q HA -0.042 4.297 4.340 -0.000 0.000 0.206 139 Q C 0.587 176.553 176.000 -0.058 0.000 0.976 139 Q CA 0.948 56.723 55.803 -0.047 0.000 0.875 139 Q CB -0.419 28.289 28.738 -0.049 0.000 0.927 139 Q HN 0.196 nan 8.270 nan 0.000 0.450 140 N N -1.131 117.518 118.700 -0.085 0.000 2.827 140 N HA 0.208 4.948 4.740 -0.000 0.000 0.240 140 N C -0.657 174.799 175.510 -0.090 0.000 1.352 140 N CA 0.268 53.262 53.050 -0.094 0.000 0.760 140 N CB 0.654 39.073 38.487 -0.112 0.000 1.426 140 N HN 0.034 nan 8.380 nan 0.000 0.561 141 A N 1.441 124.220 122.820 -0.068 0.000 2.245 141 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 141 A C 2.266 179.846 177.584 -0.008 0.000 1.171 141 A CA 1.160 53.141 52.037 -0.094 0.000 0.688 141 A CB -0.598 18.215 19.000 -0.311 0.000 0.781 141 A HN 0.723 nan 8.150 nan 0.000 0.479 142 C N -0.956 118.258 119.300 -0.144 0.000 2.464 142 C HA 0.194 4.654 4.460 -0.000 0.000 0.278 142 C C 1.093 176.039 174.990 -0.074 0.000 1.375 142 C CA 0.381 59.187 59.018 -0.354 0.000 1.761 142 C CB -1.230 26.275 27.740 -0.391 0.000 1.944 142 C HN 0.338 nan 8.230 nan 0.000 0.509 143 V N 3.295 123.186 119.914 -0.040 0.000 2.455 143 V HA 0.282 4.401 4.120 -0.000 0.000 0.273 143 V C -0.102 176.053 176.094 0.100 0.000 1.045 143 V CA 0.563 62.865 62.300 0.004 0.000 0.976 143 V CB 0.482 32.199 31.823 -0.177 0.000 0.993 143 V HN 0.257 nan 8.190 nan 0.000 0.475 144 I N 4.364 125.100 120.570 0.278 0.000 2.418 144 I HA 0.633 4.803 4.170 -0.000 0.000 0.287 144 I C 0.406 176.800 176.117 0.463 0.000 1.008 144 I CA -0.444 61.061 61.300 0.341 0.000 1.104 144 I CB 1.767 39.938 38.000 0.284 0.000 1.264 144 I HN 0.677 nan 8.210 nan 0.000 0.438 145 A N 4.595 127.757 122.820 0.569 0.000 2.304 145 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 145 A C -0.166 177.603 177.584 0.308 0.000 1.132 145 A CA -0.187 52.150 52.037 0.500 0.000 0.819 145 A CB 0.990 20.291 19.000 0.502 0.000 1.094 145 A HN 0.632 nan 8.150 nan 0.000 0.492 146 T N 1.747 116.453 114.554 0.253 0.000 2.900 146 T HA 0.454 4.803 4.350 -0.000 0.000 0.295 146 T C -0.865 173.904 174.700 0.115 0.000 1.044 146 T CA -0.644 61.569 62.100 0.188 0.000 0.995 146 T CB 1.211 70.295 68.868 0.360 0.000 1.072 146 T HN 0.479 nan 8.240 nan 0.000 0.473 147 K N 2.798 123.215 120.400 0.028 0.000 2.367 147 K HA 0.459 4.779 4.320 -0.000 0.000 0.263 147 K C -0.349 176.227 176.600 -0.041 0.000 1.000 147 K CA -0.408 55.862 56.287 -0.029 0.000 0.891 147 K CB 1.571 34.001 32.500 -0.116 0.000 1.117 147 K HN 0.600 nan 8.250 nan 0.000 0.443 148 T N 3.955 118.521 114.554 0.020 0.000 2.922 148 T HA 0.210 4.560 4.350 -0.000 0.000 0.285 148 T C -1.481 173.186 174.700 -0.054 0.000 1.005 148 T CA -1.413 60.708 62.100 0.035 0.000 1.061 148 T CB 1.281 70.158 68.868 0.015 0.000 1.007 148 T HN 0.305 nan 8.240 nan 0.000 0.502 149 P HA -0.026 nan 4.420 nan 0.000 0.239 149 P C 0.782 178.058 177.300 -0.040 0.000 1.184 149 P CA 0.358 63.416 63.100 -0.070 0.000 0.760 149 P CB 0.103 31.763 31.700 -0.067 0.000 0.884 150 S N 0.762 116.441 115.700 -0.035 0.000 2.218 150 S HA 0.191 4.661 4.470 -0.000 0.000 0.225 150 S C 1.478 176.067 174.600 -0.018 0.000 1.243 150 S CA 0.600 58.786 58.200 -0.024 0.000 1.057 150 S CB -0.444 62.739 63.200 -0.028 0.000 0.985 150 S HN 0.144 nan 8.310 nan 0.000 0.434 151 S N -0.694 115.008 115.700 0.004 0.000 2.649 151 S HA 0.327 4.796 4.470 -0.000 0.000 0.246 151 S C -0.474 174.191 174.600 0.108 0.000 1.057 151 S CA -0.519 57.702 58.200 0.035 0.000 1.051 151 S CB -0.271 62.962 63.200 0.055 0.000 1.018 151 S HN 0.568 nan 8.310 nan 0.000 0.569 152 D N 2.113 122.540 120.400 0.046 0.000 2.302 152 D HA 0.375 5.015 4.640 -0.000 0.000 0.248 152 D C -0.786 175.509 176.300 -0.008 0.000 1.094 152 D CA 0.089 54.096 54.000 0.012 0.000 0.897 152 D CB 2.103 42.875 40.800 -0.046 0.000 1.200 152 D HN 0.015 nan 8.370 nan 0.000 0.429 153 V N 4.122 123.980 119.914 -0.092 0.000 2.334 153 V HA 0.236 4.356 4.120 -0.000 0.000 0.281 153 V C 0.409 176.373 176.094 -0.217 0.000 1.016 153 V CA -0.609 61.613 62.300 -0.130 0.000 0.832 153 V CB 0.991 32.691 31.823 -0.205 0.000 0.999 153 V HN 0.288 nan 8.190 nan 0.000 0.439 154 L N 5.308 126.494 121.223 -0.062 0.000 2.379 154 L HA 0.697 5.037 4.340 -0.000 0.000 0.269 154 L C -0.426 176.454 176.870 0.017 0.000 1.084 154 L CA -0.709 54.084 54.840 -0.079 0.000 0.802 154 L CB 1.697 43.777 42.059 0.035 0.000 1.175 154 L HN 0.288 nan 8.230 nan 0.000 0.448 155 V N 1.654 121.473 119.914 -0.159 0.000 2.709 155 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 155 V C -0.802 175.220 176.094 -0.119 0.000 1.062 155 V CA -0.465 61.868 62.300 0.054 0.000 0.901 155 V CB 1.911 33.759 31.823 0.042 0.000 1.003 155 V HN 0.413 nan 8.190 nan 0.000 0.425 156 F N 1.405 121.447 119.950 0.153 0.000 2.620 156 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 156 F C -0.216 175.694 175.800 0.183 0.000 1.069 156 F CA -1.067 57.048 58.000 0.191 0.000 0.953 156 F CB 1.738 40.851 39.000 0.188 0.000 1.322 156 F HN 0.414 nan 8.300 nan 0.000 0.479 157 D N 1.024 121.665 120.400 0.403 0.000 2.469 157 D HA 0.122 4.761 4.640 -0.000 0.000 0.251 157 D C -0.740 175.717 176.300 0.262 0.000 1.173 157 D CA -0.461 53.652 54.000 0.189 0.000 0.882 157 D CB 0.779 41.604 40.800 0.043 0.000 1.129 157 D HN 0.536 nan 8.370 nan 0.000 0.549 158 Y N 2.102 122.513 120.300 0.184 0.000 3.180 158 Y HA 0.324 4.874 4.550 -0.000 0.000 0.386 158 Y C 0.280 176.243 175.900 0.104 0.000 1.054 158 Y CA -0.162 58.037 58.100 0.164 0.000 2.020 158 Y CB 0.106 38.620 38.460 0.091 0.000 2.171 158 Y HN 0.108 nan 8.280 nan 0.000 0.415 159 T N -1.691 112.888 114.554 0.043 0.000 3.211 159 T HA 0.037 4.386 4.350 -0.000 0.000 0.261 159 T C 1.331 176.008 174.700 -0.039 0.000 0.880 159 T CA -0.294 61.786 62.100 -0.034 0.000 0.903 159 T CB 0.089 68.874 68.868 -0.138 0.000 1.264 159 T HN 0.079 nan 8.240 nan 0.000 0.532 160 K N 1.671 122.011 120.400 -0.100 0.000 2.525 160 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 160 K C -0.125 176.193 176.600 -0.471 0.000 1.029 160 K CA 0.683 56.803 56.287 -0.278 0.000 1.029 160 K CB -0.029 32.257 32.500 -0.357 0.000 0.814 160 K HN 0.500 nan 8.250 nan 0.000 0.503 161 H N 0.106 119.230 119.070 0.089 0.000 2.616 161 H HA 0.248 4.804 4.556 -0.001 0.000 0.229 161 H C -2.119 173.267 175.328 0.096 0.000 1.418 161 H CA -1.762 54.349 56.048 0.105 0.000 1.248 161 H CB 0.393 30.249 29.762 0.156 0.000 1.822 161 H HN 0.038 nan 8.280 nan 0.000 0.522 172 Q N 0.634 120.451 119.800 0.029 0.000 2.397 172 Q HA -0.115 4.225 4.340 -0.000 0.000 0.339 172 Q C -2.258 173.708 176.000 -0.056 0.000 1.314 172 Q CA 0.826 56.619 55.803 -0.018 0.000 0.927 172 Q CB -1.041 27.699 28.738 0.003 0.000 1.037 172 Q HN 0.539 nan 8.270 nan 0.000 0.305 173 P HA -0.105 nan 4.420 nan 0.000 0.265 173 P C -0.006 177.086 177.300 -0.347 0.000 1.187 173 P CA 0.127 62.861 63.100 -0.611 0.000 0.766 173 P CB 0.694 31.885 31.700 -0.847 0.000 0.820 174 D N 1.363 121.592 120.400 -0.285 0.000 2.309 174 D HA -0.017 4.623 4.640 -0.000 0.000 0.212 174 D C 0.724 176.914 176.300 -0.182 0.000 0.968 174 D CA 1.290 55.198 54.000 -0.153 0.000 0.882 174 D CB 0.294 41.053 40.800 -0.067 0.000 0.918 174 D HN 0.341 nan 8.370 nan 0.000 0.503 175 L N -0.396 120.673 121.223 -0.256 0.000 2.505 175 L HA 0.400 4.740 4.340 -0.000 0.000 0.259 175 L C -0.540 176.161 176.870 -0.281 0.000 0.952 175 L CA -0.685 54.018 54.840 -0.228 0.000 0.840 175 L CB 2.940 44.896 42.059 -0.172 0.000 1.358 175 L HN -0.365 nan 8.230 nan 0.000 0.409 176 R N 2.386 122.732 120.500 -0.256 0.000 2.599 176 R HA 0.748 5.088 4.340 -0.000 0.000 0.295 176 R C -1.456 174.660 176.300 -0.307 0.000 0.963 176 R CA -0.747 55.199 56.100 -0.258 0.000 0.883 176 R CB 2.321 32.507 30.300 -0.190 0.000 1.171 176 R HN 0.442 nan 8.270 nan 0.000 0.450 177 L N 4.382 125.333 121.223 -0.453 0.000 2.318 177 L HA 0.443 4.783 4.340 -0.000 0.000 0.277 177 L C 1.185 177.898 176.870 -0.261 0.000 1.008 177 L CA -0.956 53.416 54.840 -0.781 0.000 0.846 177 L CB 1.325 42.120 42.059 -2.107 0.000 1.220 177 L HN 0.491 nan 8.230 nan 0.000 0.423 178 R N 2.603 123.212 120.500 0.181 0.000 2.280 178 R HA -0.107 4.233 4.340 -0.000 0.000 0.209 178 R C 1.756 178.342 176.300 0.476 0.000 1.059 178 R CA 1.470 57.744 56.100 0.289 0.000 0.847 178 R CB -0.966 29.462 30.300 0.214 0.000 0.763 178 R HN 0.942 nan 8.270 nan 0.000 0.452 179 G N 1.701 110.711 108.800 0.350 0.000 4.328 179 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.222 179 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.222 179 G C 0.392 175.248 174.900 -0.074 0.000 1.366 179 G CA 1.649 46.672 45.100 -0.128 0.000 1.115 179 G HN 0.850 nan 8.290 nan 0.000 0.667 180 H N -2.457 116.684 119.070 0.119 0.000 2.942 180 H HA 0.711 5.267 4.556 -0.000 0.000 0.316 180 H C 0.937 176.303 175.328 0.065 0.000 1.323 180 H CA -0.334 55.752 56.048 0.062 0.000 1.144 180 H CB 0.716 30.503 29.762 0.041 0.000 1.866 180 H HN 0.157 nan 8.280 nan 0.000 0.545 181 Q N 0.302 120.198 119.800 0.160 0.000 2.200 181 Q HA 0.166 4.506 4.340 -0.000 0.000 0.197 181 Q C 0.102 176.099 176.000 -0.006 0.000 0.953 181 Q CA 0.655 56.493 55.803 0.059 0.000 0.851 181 Q CB 0.335 29.097 28.738 0.041 0.000 0.938 181 Q HN 0.308 nan 8.270 nan 0.000 0.488 182 K N 1.209 121.573 120.400 -0.059 0.000 2.102 182 K HA 0.168 4.488 4.320 -0.000 0.000 0.244 182 K C 0.057 176.577 176.600 -0.135 0.000 1.021 182 K CA -0.303 55.941 56.287 -0.071 0.000 0.913 182 K CB 0.454 32.933 32.500 -0.035 0.000 1.062 182 K HN 0.154 nan 8.250 nan 0.000 0.485 183 E N -0.524 119.638 120.200 -0.063 0.000 2.391 183 E HA 0.379 4.729 4.350 -0.000 0.000 0.255 183 E C -0.291 176.290 176.600 -0.030 0.000 1.187 183 E CA -0.376 55.998 56.400 -0.044 0.000 0.941 183 E CB 0.746 30.453 29.700 0.010 0.000 1.010 183 E HN 0.637 nan 8.360 nan 0.000 0.458 184 G N 0.011 108.819 108.800 0.012 0.000 2.601 184 G HA2 0.311 4.270 3.960 -0.000 0.000 0.291 184 G HA3 0.311 4.270 3.960 -0.000 0.000 0.291 184 G C -1.424 173.557 174.900 0.135 0.000 1.456 184 G CA -0.458 44.711 45.100 0.115 0.000 0.804 184 G HN 0.511 nan 8.290 nan 0.000 0.499 185 Y N 0.552 120.846 120.300 -0.011 0.000 2.673 185 Y HA 0.352 4.902 4.550 -0.000 0.000 0.278 185 Y C 2.256 178.163 175.900 0.012 0.000 1.127 185 Y CA 0.124 58.222 58.100 -0.002 0.000 1.261 185 Y CB -0.187 38.273 38.460 0.000 0.000 1.412 185 Y HN 0.761 nan 8.280 nan 0.000 0.496 186 G N 2.211 111.124 108.800 0.189 0.000 2.138 186 G HA2 0.259 4.219 3.960 -0.000 0.000 0.244 186 G HA3 0.259 4.219 3.960 -0.000 0.000 0.244 186 G C -0.965 173.971 174.900 0.061 0.000 1.166 186 G CA 0.335 45.495 45.100 0.101 0.000 0.902 186 G HN 0.119 nan 8.290 nan 0.000 0.460 187 L N 1.462 122.709 121.223 0.040 0.000 2.513 187 L HA 0.748 5.088 4.340 -0.000 0.000 0.261 187 L C -0.522 176.349 176.870 0.002 0.000 0.945 187 L CA -0.572 54.268 54.840 -0.000 0.000 0.848 187 L CB 2.477 44.545 42.059 0.015 0.000 1.334 187 L HN 0.674 nan 8.230 nan 0.000 0.407 188 S N 3.235 118.904 115.700 -0.052 0.000 2.616 188 S HA 0.527 4.997 4.470 -0.000 0.000 0.276 188 S C -1.934 172.807 174.600 0.235 0.000 1.159 188 S CA -0.477 57.783 58.200 0.100 0.000 1.000 188 S CB 0.335 63.596 63.200 0.101 0.000 1.117 188 S HN 0.482 nan 8.310 nan 0.000 0.464 189 W N 3.457 124.928 121.300 0.284 0.000 2.316 189 W HA 0.436 5.096 4.660 -0.001 0.000 0.321 189 W C 0.861 177.384 176.519 0.007 0.000 1.203 189 W CA -0.295 57.160 57.345 0.183 0.000 1.214 189 W CB 0.605 30.096 29.460 0.051 0.000 1.169 189 W HN 0.746 nan 8.180 nan 0.000 0.561 190 N N 3.017 121.568 118.700 -0.248 0.000 2.422 190 N HA 0.154 4.894 4.740 -0.000 0.000 0.264 190 N C -1.687 173.654 175.510 -0.282 0.000 1.063 190 N CA -1.279 51.234 53.050 -0.896 0.000 0.959 190 N CB 1.589 39.081 38.487 -1.658 0.000 1.087 190 N HN 0.051 nan 8.380 nan 0.000 0.483 191 P HA -0.040 nan 4.420 nan 0.000 0.219 191 P C -0.055 177.170 177.300 -0.125 0.000 1.150 191 P CA 1.002 64.043 63.100 -0.098 0.000 0.814 191 P CB 0.278 31.936 31.700 -0.069 0.000 0.787 192 N N -0.991 117.595 118.700 -0.191 0.000 2.236 192 N HA 0.117 4.857 4.740 -0.000 0.000 0.196 192 N C 0.060 175.446 175.510 -0.207 0.000 1.114 192 N CA 0.344 53.290 53.050 -0.173 0.000 0.859 192 N CB 0.825 39.214 38.487 -0.165 0.000 0.982 192 N HN 0.220 nan 8.380 nan 0.000 0.493 193 L N 1.831 122.899 121.223 -0.259 0.000 2.492 193 L HA 0.209 4.548 4.340 -0.000 0.000 0.258 193 L C -0.149 176.742 176.870 0.035 0.000 1.028 193 L CA -0.607 54.092 54.840 -0.235 0.000 0.900 193 L CB 1.400 43.035 42.059 -0.707 0.000 1.191 193 L HN -0.022 nan 8.230 nan 0.000 0.459 194 N N 2.011 120.754 118.700 0.071 0.000 2.301 194 N HA -0.056 4.684 4.740 -0.000 0.000 0.267 194 N C 1.107 176.771 175.510 0.256 0.000 1.304 194 N CA 2.006 55.129 53.050 0.122 0.000 0.851 194 N CB 1.034 39.560 38.487 0.066 0.000 1.070 194 N HN 0.891 nan 8.380 nan 0.000 0.483 195 G N 3.562 112.556 108.800 0.324 0.000 2.317 195 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.227 195 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.227 195 G C -0.245 174.869 174.900 0.358 0.000 1.042 195 G CA -0.014 45.316 45.100 0.384 0.000 0.623 195 G HN 0.617 nan 8.290 nan 0.000 0.509 196 Y N 1.131 121.525 120.300 0.157 0.000 2.697 196 Y HA 0.506 5.056 4.550 -0.000 0.000 0.349 196 Y C 0.678 176.664 175.900 0.143 0.000 1.120 196 Y CA 0.121 58.280 58.100 0.098 0.000 1.468 196 Y CB 0.482 38.862 38.460 -0.133 0.000 1.182 196 Y HN 0.463 nan 8.280 nan 0.000 0.525 197 L N 4.960 126.302 121.223 0.198 0.000 2.342 197 L HA 0.730 5.069 4.340 -0.000 0.000 0.271 197 L C -1.443 175.524 176.870 0.162 0.000 1.008 197 L CA -0.845 53.973 54.840 -0.037 0.000 0.818 197 L CB 1.373 42.967 42.059 -0.775 0.000 1.296 197 L HN 0.466 nan 8.230 nan 0.000 0.427 198 L N 3.292 124.528 121.223 0.022 0.000 2.354 198 L HA 0.797 5.137 4.340 -0.000 0.000 0.269 198 L C -0.532 176.249 176.870 -0.148 0.000 1.005 198 L CA -0.568 54.121 54.840 -0.250 0.000 0.819 198 L CB 2.183 43.775 42.059 -0.778 0.000 1.311 198 L HN 0.812 nan 8.230 nan 0.000 0.423 199 S N 1.027 116.662 115.700 -0.109 0.000 2.541 199 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 199 S C -0.810 173.820 174.600 0.051 0.000 1.112 199 S CA -0.686 57.540 58.200 0.044 0.000 0.925 199 S CB 2.054 65.413 63.200 0.265 0.000 1.067 199 S HN 0.750 nan 8.310 nan 0.000 0.479 200 A N 1.683 124.541 122.820 0.064 0.000 2.295 200 A HA 0.909 5.229 4.320 -0.000 0.000 0.318 200 A C 0.165 177.800 177.584 0.084 0.000 1.134 200 A CA -0.658 51.409 52.037 0.050 0.000 0.827 200 A CB 1.353 20.364 19.000 0.017 0.000 1.136 200 A HN 1.298 nan 8.150 nan 0.000 0.493 201 S N -0.828 114.895 115.700 0.037 0.000 2.651 201 S HA 0.463 4.933 4.470 -0.000 0.000 0.279 201 S C -0.624 173.969 174.600 -0.013 0.000 1.148 201 S CA -0.508 57.659 58.200 -0.055 0.000 0.837 201 S CB 1.388 64.411 63.200 -0.294 0.000 1.138 201 S HN 0.566 nan 8.310 nan 0.000 0.478 202 D N 1.205 121.599 120.400 -0.010 0.000 2.349 202 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 202 D C 0.332 176.731 176.300 0.166 0.000 1.029 202 D CA 0.542 54.574 54.000 0.053 0.000 0.879 202 D CB -0.056 40.771 40.800 0.046 0.000 0.906 202 D HN 0.652 nan 8.370 nan 0.000 0.528 203 D N -1.419 119.059 120.400 0.130 0.000 2.587 203 D HA -0.001 4.639 4.640 -0.000 0.000 0.233 203 D C -0.070 176.407 176.300 0.295 0.000 1.213 203 D CA -0.563 53.536 54.000 0.165 0.000 0.827 203 D CB -0.406 40.432 40.800 0.062 0.000 1.006 203 D HN -0.066 nan 8.370 nan 0.000 0.490 204 H N -1.481 117.604 119.070 0.024 0.000 3.141 204 H HA -0.196 4.360 4.556 -0.000 0.000 0.260 204 H C 0.184 175.560 175.328 0.080 0.000 1.132 204 H CA 1.066 57.143 56.048 0.047 0.000 1.171 204 H CB -2.606 27.203 29.762 0.079 0.000 1.274 204 H HN 0.589 nan 8.280 nan 0.000 0.329 205 T N -2.445 112.225 114.554 0.194 0.000 2.926 205 T HA 0.767 5.117 4.350 -0.000 0.000 0.289 205 T C 0.119 174.890 174.700 0.119 0.000 1.054 205 T CA -1.017 61.178 62.100 0.159 0.000 1.015 205 T CB 2.691 71.642 68.868 0.140 0.000 1.167 205 T HN 0.182 nan 8.240 nan 0.000 0.526 206 I N 0.930 121.519 120.570 0.031 0.000 2.447 206 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 206 I C -0.290 175.724 176.117 -0.172 0.000 1.023 206 I CA -0.821 60.426 61.300 -0.089 0.000 1.083 206 I CB 1.581 39.440 38.000 -0.234 0.000 1.245 206 I HN 0.710 nan 8.210 nan 0.000 0.434 207 C N 5.591 124.668 119.300 -0.371 0.000 2.335 207 C HA 0.736 5.195 4.460 -0.000 0.000 0.363 207 C C -0.197 174.368 174.990 -0.707 0.000 1.198 207 C CA -0.547 58.046 59.018 -0.708 0.000 2.279 207 C CB 1.382 28.336 27.740 -1.310 0.000 2.334 207 C HN 0.625 nan 8.230 nan 0.000 0.559 208 L N 2.609 123.334 121.223 -0.831 0.000 2.541 208 L HA 0.657 4.997 4.340 -0.000 0.000 0.266 208 L C -1.668 174.904 176.870 -0.498 0.000 0.966 208 L CA -0.097 54.451 54.840 -0.488 0.000 0.871 208 L CB 0.395 42.425 42.059 -0.050 0.000 1.232 208 L HN 0.863 nan 8.230 nan 0.000 0.408 209 W N 1.981 123.221 121.300 -0.101 0.000 2.719 209 W HA 0.649 5.309 4.660 -0.001 0.000 0.352 209 W C -0.423 175.966 176.519 -0.218 0.000 1.085 209 W CA -1.087 56.175 57.345 -0.138 0.000 1.187 209 W CB 0.542 29.925 29.460 -0.130 0.000 1.417 209 W HN 0.528 nan 8.180 nan 0.000 0.557 210 D N 1.721 122.100 120.400 -0.034 0.000 2.373 210 D HA 0.101 4.740 4.640 -0.000 0.000 0.227 210 D C 0.633 176.908 176.300 -0.042 0.000 1.091 210 D CA -0.414 53.426 54.000 -0.266 0.000 0.840 210 D CB 1.392 41.927 40.800 -0.441 0.000 1.060 210 D HN 0.376 nan 8.370 nan 0.000 0.502 211 I N 4.034 124.630 120.570 0.045 0.000 2.423 211 I HA -0.228 3.941 4.170 -0.000 0.000 0.254 211 I C 1.350 177.498 176.117 0.051 0.000 1.151 211 I CA 0.990 62.344 61.300 0.091 0.000 1.421 211 I CB -0.180 37.985 38.000 0.275 0.000 1.079 211 I HN 0.410 nan 8.210 nan 0.000 0.431 212 N N 1.558 120.280 118.700 0.037 0.000 2.413 212 N HA 0.136 4.875 4.740 -0.000 0.000 0.207 212 N C 0.491 176.005 175.510 0.007 0.000 1.206 212 N CA 0.489 53.554 53.050 0.025 0.000 0.832 212 N CB -0.295 38.214 38.487 0.036 0.000 1.037 212 N HN 0.292 nan 8.380 nan 0.000 0.467 213 A N 1.227 124.047 122.820 -0.000 0.000 2.591 213 A HA -0.039 4.280 4.320 -0.000 0.000 0.244 213 A C 1.004 178.591 177.584 0.005 0.000 1.031 213 A CA 0.380 52.417 52.037 -0.000 0.000 0.767 213 A CB -0.222 18.785 19.000 0.013 0.000 0.942 213 A HN 0.249 nan 8.150 nan 0.000 0.514 214 T N 4.039 118.597 114.554 0.007 0.000 2.934 214 T HA 0.335 4.685 4.350 -0.000 0.000 0.321 214 T C -1.690 173.015 174.700 0.008 0.000 1.080 214 T CA 0.338 62.443 62.100 0.009 0.000 1.132 214 T CB -0.687 68.188 68.868 0.012 0.000 1.039 214 T HN 0.786 nan 8.240 nan 0.000 0.543 215 P HA -0.188 nan 4.420 nan 0.000 0.299 215 P C -0.138 177.164 177.300 0.004 0.000 1.970 215 P CA 0.675 63.779 63.100 0.006 0.000 1.766 215 P CB 0.023 31.729 31.700 0.010 0.000 0.236 216 K N -1.032 119.372 120.400 0.006 0.000 2.613 216 K HA 0.064 4.383 4.320 -0.000 0.000 0.209 216 K C -0.220 176.391 176.600 0.019 0.000 1.556 216 K CA 0.334 56.621 56.287 0.000 0.000 1.017 216 K CB 0.326 32.813 32.500 -0.022 0.000 1.291 216 K HN 0.668 nan 8.250 nan 0.000 0.629 217 E N 1.841 122.062 120.200 0.034 0.000 2.165 217 E HA -0.315 4.034 4.350 -0.000 0.000 0.203 217 E C -0.649 176.034 176.600 0.138 0.000 1.335 217 E CA 1.285 57.722 56.400 0.061 0.000 0.708 217 E CB -2.050 27.679 29.700 0.047 0.000 1.105 217 E HN 0.509 nan 8.360 nan 0.000 0.346 218 H N -0.531 118.527 119.070 -0.021 0.000 3.228 218 H HA -0.122 4.434 4.556 -0.000 0.000 0.313 218 H C 0.172 175.477 175.328 -0.038 0.000 1.352 218 H CA 0.627 56.660 56.048 -0.026 0.000 1.269 218 H CB -1.504 28.244 29.762 -0.022 0.000 1.357 218 H HN 0.553 nan 8.280 nan 0.000 0.440 219 R N -1.633 118.782 120.500 -0.141 0.000 4.000 219 R HA -0.183 4.157 4.340 -0.000 0.000 0.348 219 R C -0.420 175.789 176.300 -0.153 0.000 1.204 219 R CA 1.265 57.257 56.100 -0.180 0.000 0.987 219 R CB -1.688 28.444 30.300 -0.281 0.000 1.446 219 R HN 0.159 nan 8.270 nan 0.000 0.555 220 V N 2.049 121.914 119.914 -0.083 0.000 2.483 220 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 220 V C 0.321 176.402 176.094 -0.021 0.000 1.035 220 V CA -0.611 61.656 62.300 -0.055 0.000 0.896 220 V CB 2.005 33.831 31.823 0.004 0.000 0.986 220 V HN 0.051 nan 8.190 nan 0.000 0.447 221 I N 3.276 123.832 120.570 -0.025 0.000 2.436 221 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 221 I C 0.818 177.038 176.117 0.171 0.000 1.010 221 I CA -0.381 60.949 61.300 0.050 0.000 1.098 221 I CB 1.549 39.567 38.000 0.030 0.000 1.266 221 I HN 0.577 nan 8.210 nan 0.000 0.434 222 D N 5.197 125.699 120.400 0.170 0.000 2.077 222 D HA 0.081 4.721 4.640 -0.000 0.000 0.197 222 D C 0.596 177.062 176.300 0.277 0.000 0.983 222 D CA 1.435 55.550 54.000 0.192 0.000 0.841 222 D CB 0.477 41.326 40.800 0.082 0.000 0.992 222 D HN 0.672 nan 8.370 nan 0.000 0.450 223 A N -0.028 122.858 122.820 0.111 0.000 0.997 223 A HA 0.047 4.367 4.320 -0.000 0.000 0.195 223 A C 0.542 178.007 177.584 -0.199 0.000 0.983 223 A CA -0.202 51.705 52.037 -0.216 0.000 0.682 223 A CB -0.568 18.113 19.000 -0.531 0.000 0.541 223 A HN 0.045 nan 8.150 nan 0.000 0.351 224 K N 0.827 121.145 120.400 -0.136 0.000 2.366 224 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 224 K C 0.330 176.854 176.600 -0.127 0.000 1.045 224 K CA 1.910 58.143 56.287 -0.090 0.000 0.934 224 K CB -0.111 32.363 32.500 -0.044 0.000 0.746 224 K HN 0.728 nan 8.250 nan 0.000 0.470 225 N N -1.130 117.433 118.700 -0.227 0.000 3.265 225 N HA 0.220 4.960 4.740 -0.000 0.000 0.235 225 N C -1.871 173.412 175.510 -0.378 0.000 1.343 225 N CA -0.581 52.291 53.050 -0.297 0.000 0.904 225 N CB 1.243 39.565 38.487 -0.274 0.000 1.492 225 N HN -0.123 nan 8.380 nan 0.000 0.504 226 I N 1.489 121.784 120.570 -0.458 0.000 2.534 226 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 226 I C -1.200 174.684 176.117 -0.387 0.000 1.094 226 I CA -0.181 60.921 61.300 -0.330 0.000 1.055 226 I CB 0.994 38.845 38.000 -0.249 0.000 1.225 226 I HN 0.325 nan 8.210 nan 0.000 0.435 227 F N 4.653 124.442 119.950 -0.269 0.000 2.390 227 F HA 0.344 4.871 4.527 -0.000 0.000 0.361 227 F C 1.600 177.319 175.800 -0.135 0.000 1.124 227 F CA -0.396 57.419 58.000 -0.309 0.000 1.149 227 F CB 1.266 39.777 39.000 -0.815 0.000 1.160 227 F HN 0.579 nan 8.300 nan 0.000 0.501 228 T N 2.175 116.808 114.554 0.130 0.000 2.684 228 T HA 0.035 4.385 4.350 -0.000 0.000 0.253 228 T C 1.713 176.624 174.700 0.351 0.000 1.057 228 T CA 0.808 63.027 62.100 0.198 0.000 1.162 228 T CB -0.864 68.080 68.868 0.127 0.000 0.868 228 T HN 0.788 nan 8.240 nan 0.000 0.409 229 G N 3.411 112.452 108.800 0.401 0.000 2.362 229 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.305 229 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.305 229 G C -0.185 174.926 174.900 0.352 0.000 0.439 229 G CA 0.762 46.087 45.100 0.375 0.000 1.089 229 G HN 0.846 nan 8.290 nan 0.000 0.404 230 H N 0.221 119.439 119.070 0.247 0.000 3.222 230 H HA 0.105 4.660 4.556 -0.000 0.000 0.315 230 H C 1.271 176.691 175.328 0.153 0.000 1.116 230 H CA 0.007 56.172 56.048 0.195 0.000 1.511 230 H CB 0.871 30.762 29.762 0.215 0.000 2.059 230 H HN 0.175 nan 8.280 nan 0.000 0.420 231 T N 1.945 116.647 114.554 0.247 0.000 2.665 231 T HA -0.074 4.276 4.350 -0.000 0.000 0.268 231 T C 1.131 175.940 174.700 0.181 0.000 1.035 231 T CA 1.941 64.159 62.100 0.196 0.000 1.151 231 T CB 0.239 69.179 68.868 0.120 0.000 0.862 231 T HN 0.594 nan 8.240 nan 0.000 0.438 232 A N 0.169 122.945 122.820 -0.072 0.000 3.042 232 A HA 0.691 5.010 4.320 -0.000 0.000 0.229 232 A C -0.483 176.481 177.584 -1.034 0.000 1.185 232 A CA -0.640 50.995 52.037 -0.670 0.000 0.844 232 A CB 0.457 19.307 19.000 -0.251 0.000 1.403 232 A HN 0.058 nan 8.150 nan 0.000 0.555 233 V N 1.324 120.789 119.914 -0.747 0.000 2.493 233 V HA 0.149 4.269 4.120 -0.000 0.000 0.292 233 V C -0.043 175.885 176.094 -0.277 0.000 1.016 233 V CA 0.081 62.156 62.300 -0.374 0.000 1.097 233 V CB 0.664 32.396 31.823 -0.152 0.000 0.947 233 V HN 0.448 nan 8.190 nan 0.000 0.479 234 V N 6.483 126.247 119.914 -0.250 0.000 2.439 234 V HA 0.144 4.264 4.120 -0.000 0.000 0.271 234 V C 1.233 177.251 176.094 -0.126 0.000 1.040 234 V CA -0.163 61.965 62.300 -0.286 0.000 1.002 234 V CB 0.915 32.583 31.823 -0.259 0.000 1.000 234 V HN 0.908 nan 8.190 nan 0.000 0.477 235 E N 2.522 122.663 120.200 -0.099 0.000 2.076 235 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 235 E C 0.257 176.867 176.600 0.017 0.000 0.979 235 E CA 0.818 57.198 56.400 -0.033 0.000 0.807 235 E CB 0.377 30.055 29.700 -0.038 0.000 0.761 235 E HN 0.871 nan 8.360 nan 0.000 0.454 236 D N -1.619 118.793 120.400 0.021 0.000 2.639 236 D HA 0.347 4.987 4.640 -0.000 0.000 0.271 236 D C -1.818 174.515 176.300 0.054 0.000 1.254 236 D CA -0.634 53.398 54.000 0.055 0.000 0.810 236 D CB 2.203 43.050 40.800 0.079 0.000 1.351 236 D HN -0.167 nan 8.370 nan 0.000 0.427 237 V N 0.185 120.126 119.914 0.045 0.000 2.971 237 V HA 0.939 5.059 4.120 -0.000 0.000 0.309 237 V C -1.731 174.392 176.094 0.049 0.000 1.130 237 V CA -0.085 62.220 62.300 0.009 0.000 0.964 237 V CB 1.709 33.429 31.823 -0.173 0.000 1.029 237 V HN 0.912 nan 8.190 nan 0.000 0.427 238 A N 4.800 127.689 122.820 0.116 0.000 2.485 238 A HA 0.627 4.947 4.320 -0.000 0.000 0.285 238 A C -1.426 176.330 177.584 0.286 0.000 1.045 238 A CA -0.542 51.640 52.037 0.243 0.000 0.792 238 A CB 0.581 19.831 19.000 0.418 0.000 1.307 238 A HN 0.870 nan 8.150 nan 0.000 0.406 239 W N 2.343 123.745 121.300 0.170 0.000 2.137 239 W HA 0.250 4.909 4.660 -0.001 0.000 0.344 239 W C 1.177 177.586 176.519 -0.182 0.000 1.286 239 W CA 0.819 58.220 57.345 0.094 0.000 1.240 239 W CB 0.405 29.892 29.460 0.046 0.000 1.141 239 W HN 0.697 nan 8.180 nan 0.000 0.579 240 H N 3.368 122.375 119.070 -0.105 0.000 2.732 240 H HA 0.036 4.591 4.556 -0.000 0.000 0.351 240 H C 1.043 176.163 175.328 -0.347 0.000 1.090 240 H CA 0.466 56.062 56.048 -0.753 0.000 1.431 240 H CB 0.960 30.515 29.762 -0.345 0.000 1.447 240 H HN 0.514 nan 8.280 nan 0.000 0.582 241 L N 4.171 125.089 121.223 -0.509 0.000 2.131 241 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 241 L C 1.760 178.594 176.870 -0.060 0.000 1.092 241 L CA 1.047 55.775 54.840 -0.187 0.000 0.759 241 L CB -0.022 41.899 42.059 -0.232 0.000 0.903 241 L HN 0.595 nan 8.230 nan 0.000 0.435 242 L N -2.851 118.425 121.223 0.089 0.000 2.685 242 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 242 L C 0.429 177.132 176.870 -0.278 0.000 1.070 242 L CA -0.217 54.532 54.840 -0.150 0.000 0.888 242 L CB 0.152 42.034 42.059 -0.295 0.000 1.203 242 L HN 0.146 nan 8.230 nan 0.000 0.499 243 H N 2.115 121.139 119.070 -0.078 0.000 2.787 243 H HA 0.098 4.653 4.556 -0.000 0.000 0.275 243 H C 0.597 175.893 175.328 -0.053 0.000 1.183 243 H CA -0.172 55.768 56.048 -0.181 0.000 1.290 243 H CB 0.697 30.216 29.762 -0.405 0.000 1.438 243 H HN 0.356 nan 8.280 nan 0.000 0.487 244 E N 1.203 121.418 120.200 0.025 0.000 2.324 244 E HA -0.202 4.147 4.350 -0.000 0.000 0.205 244 E C 0.441 177.078 176.600 0.062 0.000 1.031 244 E CA 1.645 58.009 56.400 -0.059 0.000 0.836 244 E CB 0.026 29.631 29.700 -0.158 0.000 0.742 244 E HN 0.339 nan 8.360 nan 0.000 0.491 245 S N 0.149 115.950 115.700 0.168 0.000 2.562 245 S HA 0.416 4.886 4.470 -0.000 0.000 0.246 245 S C 0.003 174.801 174.600 0.330 0.000 1.056 245 S CA -0.712 57.655 58.200 0.279 0.000 1.042 245 S CB 0.062 63.355 63.200 0.156 0.000 0.822 245 S HN 0.131 nan 8.310 nan 0.000 0.465 246 L N 1.710 123.174 121.223 0.401 0.000 2.388 246 L HA 0.841 5.181 4.340 -0.000 0.000 0.264 246 L C -0.968 176.155 176.870 0.422 0.000 0.998 246 L CA -1.213 53.798 54.840 0.286 0.000 0.817 246 L CB 2.182 44.329 42.059 0.146 0.000 1.338 246 L HN 0.456 nan 8.230 nan 0.000 0.414 247 F N -0.356 119.675 119.950 0.136 0.000 2.744 247 F HA 0.808 5.335 4.527 -0.000 0.000 0.311 247 F C -0.714 175.233 175.800 0.245 0.000 1.144 247 F CA -0.835 57.189 58.000 0.040 0.000 0.938 247 F CB 1.247 39.931 39.000 -0.525 0.000 1.292 247 F HN 0.390 nan 8.300 nan 0.000 0.444 248 G N 0.731 109.861 108.800 0.549 0.000 2.448 248 G HA2 0.624 4.584 3.960 -0.000 0.000 0.324 248 G HA3 0.624 4.584 3.960 -0.000 0.000 0.324 248 G C -1.468 173.701 174.900 0.447 0.000 1.203 248 G CA -0.554 44.809 45.100 0.438 0.000 0.954 248 G HN 1.138 nan 8.290 nan 0.000 0.480 249 S N -0.795 115.179 115.700 0.457 0.000 2.648 249 S HA 0.850 5.320 4.470 -0.000 0.000 0.305 249 S C -0.997 173.811 174.600 0.348 0.000 1.094 249 S CA -0.910 57.547 58.200 0.427 0.000 0.983 249 S CB 2.307 65.905 63.200 0.663 0.000 1.101 249 S HN 0.868 nan 8.310 nan 0.000 0.514 250 V N 0.361 120.423 119.914 0.246 0.000 2.817 250 V HA 0.834 4.954 4.120 -0.000 0.000 0.303 250 V C -0.369 175.760 176.094 0.059 0.000 1.151 250 V CA 0.135 62.545 62.300 0.184 0.000 0.929 250 V CB 1.566 33.466 31.823 0.128 0.000 1.030 250 V HN 1.496 nan 8.190 nan 0.000 0.427 251 A N 2.854 125.730 122.820 0.094 0.000 2.567 251 A HA 0.646 4.966 4.320 -0.000 0.000 0.289 251 A C 0.228 177.812 177.584 -0.000 0.000 1.177 251 A CA -0.305 51.698 52.037 -0.057 0.000 0.694 251 A CB 1.189 19.988 19.000 -0.335 0.000 1.292 251 A HN 0.668 nan 8.150 nan 0.000 0.425 252 D N 0.630 120.994 120.400 -0.059 0.000 2.350 252 D HA -0.105 4.535 4.640 -0.000 0.000 0.216 252 D C 0.235 176.536 176.300 0.000 0.000 0.968 252 D CA 1.505 55.481 54.000 -0.041 0.000 0.894 252 D CB -0.051 40.707 40.800 -0.071 0.000 0.909 252 D HN 0.640 nan 8.370 nan 0.000 0.520 253 D N 0.275 120.700 120.400 0.041 0.000 2.344 253 D HA -0.081 4.559 4.640 -0.000 0.000 0.242 253 D C 0.344 176.688 176.300 0.072 0.000 1.159 253 D CA 0.009 54.050 54.000 0.068 0.000 0.859 253 D CB -0.433 40.440 40.800 0.122 0.000 0.925 253 D HN 0.043 nan 8.370 nan 0.000 0.510 254 Q N -1.345 118.497 119.800 0.071 0.000 2.439 254 Q HA -0.256 4.084 4.340 -0.000 0.000 0.247 254 Q C -0.588 175.466 176.000 0.090 0.000 0.899 254 Q CA 1.106 56.961 55.803 0.086 0.000 1.201 254 Q CB -1.345 27.435 28.738 0.071 0.000 1.608 254 Q HN 0.488 nan 8.270 nan 0.000 0.563 255 K N 0.257 120.714 120.400 0.094 0.000 2.340 255 K HA 0.690 5.010 4.320 -0.000 0.000 0.244 255 K C -0.997 175.633 176.600 0.050 0.000 0.973 255 K CA -1.096 55.209 56.287 0.030 0.000 0.828 255 K CB 1.678 34.155 32.500 -0.039 0.000 1.226 255 K HN 0.002 nan 8.250 nan 0.000 0.437 256 L N 2.001 123.174 121.223 -0.083 0.000 2.305 256 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 256 L C -1.337 175.437 176.870 -0.160 0.000 1.013 256 L CA -0.190 54.587 54.840 -0.105 0.000 0.819 256 L CB 1.209 43.076 42.059 -0.320 0.000 1.227 256 L HN 0.629 nan 8.230 nan 0.000 0.417 257 M N 5.560 125.121 119.600 -0.065 0.000 2.311 257 M HA 0.519 4.999 4.480 -0.000 0.000 0.325 257 M C -0.977 175.189 176.300 -0.223 0.000 1.061 257 M CA -0.548 54.603 55.300 -0.249 0.000 0.957 257 M CB 1.979 34.350 32.600 -0.381 0.000 1.646 257 M HN 0.400 nan 8.290 nan 0.000 0.434 258 I N 2.181 122.549 120.570 -0.337 0.000 2.392 258 I HA 0.395 4.564 4.170 -0.000 0.000 0.295 258 I C -1.005 174.812 176.117 -0.500 0.000 0.985 258 I CA -0.414 60.775 61.300 -0.185 0.000 1.221 258 I CB 1.051 39.065 38.000 0.023 0.000 1.366 258 I HN 0.720 nan 8.210 nan 0.000 0.467 259 W N 3.625 124.597 121.300 -0.546 0.000 2.882 259 W HA 0.442 5.102 4.660 -0.000 0.000 0.345 259 W C -0.237 175.999 176.519 -0.471 0.000 1.125 259 W CA -0.502 56.431 57.345 -0.687 0.000 1.167 259 W CB 1.009 29.582 29.460 -1.478 0.000 1.431 259 W HN 0.297 nan 8.180 nan 0.000 0.543 260 D N 0.507 120.931 120.400 0.040 0.000 2.358 260 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 260 D C 1.167 177.612 176.300 0.243 0.000 1.288 260 D CA -0.107 53.955 54.000 0.103 0.000 0.950 260 D CB 1.218 42.044 40.800 0.044 0.000 1.197 260 D HN 0.492 nan 8.370 nan 0.000 0.550 261 T N 1.606 116.370 114.554 0.349 0.000 2.751 261 T HA -0.264 4.085 4.350 -0.000 0.000 0.268 261 T C 1.652 176.530 174.700 0.296 0.000 1.045 261 T CA 0.972 63.345 62.100 0.456 0.000 1.142 261 T CB -0.180 68.986 68.868 0.496 0.000 0.851 261 T HN 0.388 nan 8.240 nan 0.000 0.474 262 R N 1.530 122.151 120.500 0.201 0.000 2.241 262 R HA 0.074 4.414 4.340 -0.000 0.000 0.224 262 R C 0.417 176.781 176.300 0.106 0.000 1.101 262 R CA 0.410 56.587 56.100 0.129 0.000 0.995 262 R CB -0.380 29.970 30.300 0.083 0.000 0.870 262 R HN 0.480 nan 8.270 nan 0.000 0.463 263 N N 0.858 119.635 118.700 0.129 0.000 2.444 263 N HA 0.001 4.741 4.740 -0.000 0.000 0.255 263 N C 0.477 176.042 175.510 0.091 0.000 1.255 263 N CA 0.048 53.155 53.050 0.095 0.000 0.933 263 N CB 0.457 39.008 38.487 0.107 0.000 1.143 263 N HN 0.070 nan 8.380 nan 0.000 0.453 264 N N 0.461 119.192 118.700 0.052 0.000 2.336 264 N HA -0.087 4.653 4.740 -0.000 0.000 0.177 264 N C 0.105 175.625 175.510 0.016 0.000 1.018 264 N CA 0.368 53.435 53.050 0.029 0.000 0.878 264 N CB 0.034 38.530 38.487 0.015 0.000 0.997 264 N HN 0.590 nan 8.380 nan 0.000 0.433 265 N N 0.988 119.707 118.700 0.030 0.000 2.430 265 N HA 0.012 4.752 4.740 -0.000 0.000 0.265 265 N C 0.146 175.698 175.510 0.070 0.000 1.100 265 N CA 0.099 53.167 53.050 0.029 0.000 0.961 265 N CB 0.848 39.352 38.487 0.029 0.000 1.075 265 N HN -0.152 nan 8.380 nan 0.000 0.478 266 T N 1.607 116.156 114.554 -0.009 0.000 3.380 266 T HA 0.104 4.454 4.350 -0.000 0.000 0.250 266 T C 0.440 175.239 174.700 0.166 0.000 1.082 266 T CA 0.314 62.365 62.100 -0.081 0.000 0.968 266 T CB -0.078 68.570 68.868 -0.368 0.000 1.027 266 T HN 0.500 nan 8.240 nan 0.000 0.575 267 S N -0.104 115.734 115.700 0.231 0.000 2.651 267 S HA 0.265 4.735 4.470 -0.000 0.000 0.259 267 S C 0.342 175.044 174.600 0.170 0.000 1.073 267 S CA -0.408 57.942 58.200 0.250 0.000 1.090 267 S CB 0.625 63.893 63.200 0.114 0.000 1.042 267 S HN 0.334 nan 8.310 nan 0.000 0.581 268 K N 3.818 124.282 120.400 0.106 0.000 2.231 268 K HA 0.255 4.575 4.320 -0.000 0.000 0.275 268 K C -2.828 173.629 176.600 -0.240 0.000 1.105 268 K CA -1.708 54.538 56.287 -0.069 0.000 0.931 268 K CB 0.576 33.045 32.500 -0.052 0.000 1.296 268 K HN 0.184 nan 8.250 nan 0.000 0.446 269 P HA -0.017 nan 4.420 nan 0.000 0.282 269 P C 0.687 177.568 177.300 -0.698 0.000 1.262 269 P CA -0.055 62.301 63.100 -1.241 0.000 0.773 269 P CB 1.886 32.483 31.700 -1.839 0.000 0.879 270 S N 2.899 118.267 115.700 -0.554 0.000 2.422 270 S HA -0.186 4.284 4.470 -0.000 0.000 0.241 270 S C 0.638 174.746 174.600 -0.819 0.000 1.076 270 S CA 1.386 59.270 58.200 -0.527 0.000 1.066 270 S CB -0.520 62.467 63.200 -0.355 0.000 0.890 270 S HN 0.599 nan 8.310 nan 0.000 0.465 271 H N -1.865 116.983 119.070 -0.370 0.000 3.037 271 H HA 0.412 4.968 4.556 -0.000 0.000 0.355 271 H C -1.156 173.946 175.328 -0.378 0.000 1.263 271 H CA -0.498 55.368 56.048 -0.303 0.000 1.129 271 H CB 1.499 31.124 29.762 -0.228 0.000 1.861 271 H HN 0.060 nan 8.280 nan 0.000 0.546 272 T N 1.778 116.234 114.554 -0.163 0.000 2.921 272 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 272 T C -0.545 174.035 174.700 -0.199 0.000 1.013 272 T CA -0.574 61.389 62.100 -0.228 0.000 0.990 272 T CB 1.838 70.569 68.868 -0.227 0.000 1.023 272 T HN 0.205 nan 8.240 nan 0.000 0.447 273 V N 2.399 122.162 119.914 -0.253 0.000 2.656 273 V HA 0.372 4.491 4.120 -0.000 0.000 0.307 273 V C -0.375 175.576 176.094 -0.238 0.000 1.051 273 V CA -0.917 61.197 62.300 -0.310 0.000 0.893 273 V CB 2.126 33.592 31.823 -0.596 0.000 0.999 273 V HN 0.855 nan 8.190 nan 0.000 0.426 274 D N 3.623 123.930 120.400 -0.156 0.000 2.713 274 D HA 0.276 4.916 4.640 -0.000 0.000 0.229 274 D C 1.215 177.494 176.300 -0.035 0.000 1.136 274 D CA 0.311 54.271 54.000 -0.068 0.000 1.010 274 D CB 1.316 42.099 40.800 -0.028 0.000 1.084 274 D HN 0.694 nan 8.370 nan 0.000 0.495 275 A N 1.453 124.217 122.820 -0.094 0.000 1.873 275 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 275 A C 0.991 178.498 177.584 -0.128 0.000 1.193 275 A CA 1.305 53.349 52.037 0.011 0.000 0.629 275 A CB 0.026 19.027 19.000 0.001 0.000 0.826 275 A HN 0.473 nan 8.150 nan 0.000 0.447 276 H N -4.117 115.051 119.070 0.163 0.000 2.941 276 H HA 0.294 4.850 4.556 -0.000 0.000 0.344 276 H C 0.754 176.116 175.328 0.057 0.000 1.235 276 H CA 0.049 56.163 56.048 0.109 0.000 1.149 276 H CB 0.931 30.743 29.762 0.083 0.000 1.885 276 H HN 0.132 nan 8.280 nan 0.000 0.558 277 T N 0.446 115.114 114.554 0.191 0.000 2.770 277 T HA 0.086 4.436 4.350 -0.000 0.000 0.258 277 T C 1.098 175.843 174.700 0.075 0.000 1.039 277 T CA 1.262 63.421 62.100 0.098 0.000 1.143 277 T CB 0.007 68.918 68.868 0.071 0.000 0.866 277 T HN 0.614 nan 8.240 nan 0.000 0.428 278 A N 1.903 124.760 122.820 0.062 0.000 2.717 278 A HA 0.520 4.840 4.320 -0.000 0.000 0.262 278 A C 0.074 177.663 177.584 0.008 0.000 1.483 278 A CA -0.723 51.322 52.037 0.014 0.000 0.889 278 A CB 0.311 19.295 19.000 -0.028 0.000 1.604 278 A HN 0.409 nan 8.150 nan 0.000 0.523 279 E N 0.458 120.635 120.200 -0.038 0.000 2.360 279 E HA 0.308 4.657 4.350 -0.000 0.000 0.269 279 E C -1.011 175.526 176.600 -0.106 0.000 1.022 279 E CA -0.323 56.047 56.400 -0.050 0.000 0.887 279 E CB 0.485 30.144 29.700 -0.069 0.000 0.990 279 E HN 0.166 nan 8.360 nan 0.000 0.426 280 V N 3.551 123.434 119.914 -0.052 0.000 2.406 280 V HA 0.038 4.158 4.120 -0.000 0.000 0.272 280 V C 0.976 177.008 176.094 -0.102 0.000 1.043 280 V CA -0.679 61.577 62.300 -0.075 0.000 0.915 280 V CB 0.659 32.545 31.823 0.106 0.000 0.988 280 V HN 0.616 nan 8.190 nan 0.000 0.466 281 N N 2.772 121.356 118.700 -0.195 0.000 2.392 281 N HA 0.093 4.832 4.740 -0.000 0.000 0.177 281 N C 0.278 175.761 175.510 -0.045 0.000 1.066 281 N CA 0.690 53.635 53.050 -0.175 0.000 0.895 281 N CB 0.552 38.773 38.487 -0.444 0.000 0.988 281 N HN 0.842 nan 8.380 nan 0.000 0.457 282 C N -0.260 119.029 119.300 -0.019 0.000 3.307 282 C HA 0.744 5.204 4.460 -0.000 0.000 0.333 282 C C -1.573 173.469 174.990 0.088 0.000 1.291 282 C CA -1.524 57.524 59.018 0.049 0.000 1.273 282 C CB 1.268 29.043 27.740 0.059 0.000 1.580 282 C HN 0.115 nan 8.230 nan 0.000 0.481 283 L N -0.272 121.018 121.223 0.111 0.000 2.434 283 L HA 0.965 5.305 4.340 -0.000 0.000 0.260 283 L C -0.680 176.272 176.870 0.138 0.000 0.983 283 L CA -0.665 54.247 54.840 0.121 0.000 0.820 283 L CB 0.892 43.012 42.059 0.100 0.000 1.361 283 L HN 1.238 nan 8.230 nan 0.000 0.410 284 S N 1.698 117.486 115.700 0.147 0.000 2.603 284 S HA 0.761 5.230 4.470 -0.000 0.000 0.274 284 S C -1.434 173.382 174.600 0.361 0.000 1.168 284 S CA -0.316 58.051 58.200 0.279 0.000 0.963 284 S CB 0.626 64.001 63.200 0.292 0.000 1.078 284 S HN 0.430 nan 8.310 nan 0.000 0.477 285 F N 3.505 123.628 119.950 0.288 0.000 2.412 285 F HA 0.358 4.885 4.527 -0.000 0.000 0.348 285 F C 1.145 176.880 175.800 -0.108 0.000 1.102 285 F CA -0.331 57.736 58.000 0.112 0.000 1.196 285 F CB 0.702 39.665 39.000 -0.060 0.000 1.144 285 F HN 0.697 nan 8.300 nan 0.000 0.541 286 N N 4.518 122.989 118.700 -0.382 0.000 2.452 286 N HA 0.085 4.825 4.740 -0.000 0.000 0.266 286 N C -1.884 173.373 175.510 -0.421 0.000 1.209 286 N CA -1.119 51.295 53.050 -1.059 0.000 0.929 286 N CB 0.906 38.600 38.487 -1.323 0.000 1.063 286 N HN 0.226 nan 8.380 nan 0.000 0.472 287 P HA -0.147 nan 4.420 nan 0.000 0.218 287 P C -0.368 176.690 177.300 -0.403 0.000 1.146 287 P CA 1.312 64.249 63.100 -0.272 0.000 0.813 287 P CB 0.078 31.633 31.700 -0.241 0.000 0.778 288 Y N -1.990 118.149 120.300 -0.268 0.000 2.555 288 Y HA 0.366 4.915 4.550 -0.000 0.000 0.259 288 Y C 1.129 176.915 175.900 -0.191 0.000 1.179 288 Y CA -0.218 57.762 58.100 -0.200 0.000 1.230 288 Y CB 0.090 38.446 38.460 -0.173 0.000 1.146 288 Y HN -0.143 nan 8.280 nan 0.000 0.526 289 S N 0.328 115.953 115.700 -0.125 0.000 2.632 289 S HA 0.383 4.853 4.470 -0.000 0.000 0.289 289 S C 0.358 174.836 174.600 -0.205 0.000 1.115 289 S CA -0.566 57.555 58.200 -0.132 0.000 0.889 289 S CB 1.389 64.525 63.200 -0.106 0.000 1.116 289 S HN 0.448 nan 8.310 nan 0.000 0.486 290 E N 0.801 120.797 120.200 -0.339 0.000 2.601 290 E HA 0.268 4.617 4.350 -0.000 0.000 0.219 290 E C -0.097 176.252 176.600 -0.418 0.000 0.964 290 E CA -0.047 56.104 56.400 -0.415 0.000 1.050 290 E CB 0.049 29.390 29.700 -0.597 0.000 1.068 290 E HN 0.626 nan 8.360 nan 0.000 0.496 291 F N 0.217 120.278 119.950 0.185 0.000 2.729 291 F HA 0.331 4.858 4.527 -0.000 0.000 0.304 291 F C 0.571 176.472 175.800 0.169 0.000 1.008 291 F CA -0.909 57.213 58.000 0.204 0.000 1.188 291 F CB 0.558 39.643 39.000 0.142 0.000 0.980 291 F HN -0.131 nan 8.300 nan 0.000 0.627 292 I N 2.510 123.230 120.570 0.250 0.000 2.496 292 I HA 0.114 4.284 4.170 -0.000 0.000 0.285 292 I C -0.026 176.167 176.117 0.128 0.000 1.080 292 I CA 0.169 61.570 61.300 0.169 0.000 1.404 292 I CB 0.316 38.346 38.000 0.050 0.000 1.403 292 I HN 0.039 nan 8.210 nan 0.000 0.539 293 L N 4.877 126.233 121.223 0.222 0.000 2.257 293 L HA 0.947 5.287 4.340 -0.000 0.000 0.257 293 L C -0.722 176.410 176.870 0.436 0.000 1.033 293 L CA -1.007 53.940 54.840 0.178 0.000 0.835 293 L CB 2.163 44.263 42.059 0.068 0.000 1.398 293 L HN 0.661 nan 8.230 nan 0.000 0.429 294 A N 0.351 123.398 122.820 0.379 0.000 2.491 294 A HA 0.634 4.954 4.320 -0.000 0.000 0.293 294 A C -0.760 176.973 177.584 0.249 0.000 1.047 294 A CA -0.343 51.866 52.037 0.287 0.000 0.735 294 A CB 1.669 20.724 19.000 0.092 0.000 1.281 294 A HN 0.612 nan 8.150 nan 0.000 0.398 295 T N -0.491 114.252 114.554 0.315 0.000 2.893 295 T HA 0.829 5.179 4.350 -0.000 0.000 0.291 295 T C 0.071 174.900 174.700 0.216 0.000 1.028 295 T CA -0.190 62.113 62.100 0.339 0.000 0.995 295 T CB 1.926 71.161 68.868 0.611 0.000 1.051 295 T HN 1.703 nan 8.240 nan 0.000 0.470 296 G N 0.372 109.197 108.800 0.041 0.000 2.470 296 G HA2 0.574 4.534 3.960 -0.000 0.000 0.320 296 G HA3 0.574 4.534 3.960 -0.000 0.000 0.320 296 G C -0.810 173.886 174.900 -0.340 0.000 1.245 296 G CA -0.635 44.386 45.100 -0.132 0.000 0.935 296 G HN 0.888 nan 8.290 nan 0.000 0.476 297 S N 0.559 115.930 115.700 -0.549 0.000 2.677 297 S HA 0.655 5.124 4.470 -0.000 0.000 0.304 297 S C 1.402 175.766 174.600 -0.394 0.000 1.108 297 S CA 0.232 58.088 58.200 -0.574 0.000 0.944 297 S CB 1.662 64.301 63.200 -0.935 0.000 1.127 297 S HN 1.210 nan 8.310 nan 0.000 0.511 298 A N 1.078 123.701 122.820 -0.327 0.000 2.168 298 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 298 A C 1.207 178.703 177.584 -0.147 0.000 1.152 298 A CA 1.526 53.410 52.037 -0.254 0.000 0.716 298 A CB -0.832 18.049 19.000 -0.199 0.000 0.794 298 A HN 0.890 nan 8.150 nan 0.000 0.465 299 D N -0.612 119.710 120.400 -0.131 0.000 2.358 299 D HA -0.059 4.581 4.640 -0.000 0.000 0.241 299 D C 0.417 176.700 176.300 -0.028 0.000 1.094 299 D CA 0.332 54.305 54.000 -0.045 0.000 0.907 299 D CB -0.741 40.073 40.800 0.022 0.000 0.893 299 D HN 0.451 nan 8.370 nan 0.000 0.528 300 K N -1.943 118.421 120.400 -0.060 0.000 3.160 300 K HA -0.148 4.172 4.320 -0.000 0.000 0.280 300 K C -0.432 176.191 176.600 0.038 0.000 1.154 300 K CA 0.958 57.244 56.287 -0.002 0.000 0.822 300 K CB -2.295 30.232 32.500 0.045 0.000 1.239 300 K HN 0.275 nan 8.250 nan 0.000 0.489 301 T N 0.051 114.596 114.554 -0.016 0.000 2.906 301 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 301 T C -0.843 173.873 174.700 0.027 0.000 1.061 301 T CA -0.636 61.487 62.100 0.038 0.000 1.000 301 T CB 2.423 71.350 68.868 0.097 0.000 1.103 301 T HN -0.029 nan 8.240 nan 0.000 0.486 302 V N 2.440 122.396 119.914 0.070 0.000 2.409 302 V HA 0.739 4.859 4.120 -0.000 0.000 0.291 302 V C 0.099 176.288 176.094 0.158 0.000 1.020 302 V CA -0.851 61.498 62.300 0.081 0.000 0.848 302 V CB 1.246 33.008 31.823 -0.102 0.000 0.990 302 V HN 1.065 nan 8.190 nan 0.000 0.430 303 A N 5.147 128.047 122.820 0.133 0.000 2.301 303 A HA 0.797 5.116 4.320 -0.000 0.000 0.312 303 A C -0.812 176.508 177.584 -0.440 0.000 1.182 303 A CA -0.461 51.393 52.037 -0.305 0.000 0.826 303 A CB 0.927 19.532 19.000 -0.659 0.000 1.134 303 A HN 0.792 nan 8.150 nan 0.000 0.501 304 L N 2.864 123.811 121.223 -0.460 0.000 2.257 304 L HA 0.661 5.001 4.340 -0.000 0.000 0.290 304 L C -1.194 175.441 176.870 -0.392 0.000 1.044 304 L CA -0.202 54.528 54.840 -0.183 0.000 0.810 304 L CB 0.024 42.110 42.059 0.045 0.000 1.193 304 L HN 0.711 nan 8.230 nan 0.000 0.425 305 W N 3.790 125.168 121.300 0.129 0.000 2.639 305 W HA 0.514 5.173 4.660 -0.000 0.000 0.347 305 W C -0.412 176.160 176.519 0.087 0.000 1.067 305 W CA -0.643 56.742 57.345 0.067 0.000 1.218 305 W CB 1.415 30.887 29.460 0.021 0.000 1.393 305 W HN 0.398 nan 8.180 nan 0.000 0.557 306 D N 2.057 122.665 120.400 0.347 0.000 2.620 306 D HA 0.204 4.844 4.640 -0.000 0.000 0.252 306 D C 0.591 177.008 176.300 0.195 0.000 1.207 306 D CA -0.333 53.815 54.000 0.247 0.000 0.884 306 D CB 1.882 42.778 40.800 0.160 0.000 1.262 306 D HN 0.406 nan 8.370 nan 0.000 0.552 307 L N 3.077 124.450 121.223 0.249 0.000 2.187 307 L HA -0.119 4.221 4.340 -0.000 0.000 0.213 307 L C 2.281 179.183 176.870 0.054 0.000 1.100 307 L CA 0.890 55.840 54.840 0.184 0.000 0.765 307 L CB -0.115 42.169 42.059 0.376 0.000 0.904 307 L HN 0.299 nan 8.230 nan 0.000 0.437 308 R N -0.015 120.475 120.500 -0.015 0.000 2.293 308 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 308 R C 0.598 176.834 176.300 -0.108 0.000 1.091 308 R CA 0.708 56.703 56.100 -0.175 0.000 1.004 308 R CB -0.255 29.801 30.300 -0.407 0.000 0.865 308 R HN 0.422 nan 8.270 nan 0.000 0.469 309 N N -0.163 118.502 118.700 -0.058 0.000 3.153 309 N HA 0.028 4.768 4.740 -0.000 0.000 0.208 309 N C -0.190 175.314 175.510 -0.010 0.000 1.462 309 N CA -0.181 52.841 53.050 -0.046 0.000 0.754 309 N CB 0.531 39.002 38.487 -0.027 0.000 1.558 309 N HN -0.034 nan 8.380 nan 0.000 0.605 310 L N 1.318 122.491 121.223 -0.083 0.000 2.711 310 L HA 0.062 4.402 4.340 -0.000 0.000 0.242 310 L C 1.768 178.617 176.870 -0.037 0.000 1.153 310 L CA 0.272 55.065 54.840 -0.077 0.000 0.898 310 L CB -0.348 41.558 42.059 -0.254 0.000 1.044 310 L HN 0.306 nan 8.230 nan 0.000 0.437 311 K N 0.355 120.753 120.400 -0.004 0.000 2.262 311 K HA 0.178 4.497 4.320 -0.000 0.000 0.200 311 K C 0.583 177.226 176.600 0.071 0.000 1.049 311 K CA 0.365 56.659 56.287 0.013 0.000 0.979 311 K CB 0.478 32.975 32.500 -0.006 0.000 0.773 311 K HN 0.165 nan 8.250 nan 0.000 0.474 312 L N 2.029 123.309 121.223 0.095 0.000 2.305 312 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 312 L C -0.614 176.348 176.870 0.154 0.000 1.013 312 L CA -0.310 54.587 54.840 0.095 0.000 0.819 312 L CB 1.378 43.462 42.059 0.042 0.000 1.227 312 L HN -0.041 nan 8.230 nan 0.000 0.417 313 K N 5.875 126.327 120.400 0.086 0.000 2.219 313 K HA 0.200 4.520 4.320 -0.000 0.000 0.280 313 K C 1.029 177.512 176.600 -0.194 0.000 1.104 313 K CA -0.476 55.713 56.287 -0.164 0.000 0.925 313 K CB 0.503 32.766 32.500 -0.394 0.000 1.261 313 K HN 0.844 nan 8.250 nan 0.000 0.445 314 L N 2.399 123.546 121.223 -0.127 0.000 2.123 314 L HA -0.231 4.108 4.340 -0.000 0.000 0.217 314 L C 1.267 178.100 176.870 -0.062 0.000 1.081 314 L CA 1.505 56.305 54.840 -0.066 0.000 0.772 314 L CB -0.670 41.382 42.059 -0.011 0.000 0.890 314 L HN 0.778 nan 8.230 nan 0.000 0.437 315 H N -2.046 116.822 119.070 -0.337 0.000 2.951 315 H HA 0.184 4.739 4.556 -0.000 0.000 0.292 315 H C -1.719 173.294 175.328 -0.525 0.000 1.412 315 H CA -0.547 55.259 56.048 -0.404 0.000 1.206 315 H CB 1.434 30.934 29.762 -0.438 0.000 1.862 315 H HN -0.214 nan 8.280 nan 0.000 0.502 316 S N 2.205 117.492 115.700 -0.688 0.000 2.647 316 S HA 0.538 5.008 4.470 -0.000 0.000 0.300 316 S C -1.287 173.034 174.600 -0.464 0.000 1.129 316 S CA -0.538 57.400 58.200 -0.437 0.000 1.029 316 S CB -0.035 62.960 63.200 -0.342 0.000 1.007 316 S HN 0.311 nan 8.310 nan 0.000 0.484 317 F N 3.161 122.983 119.950 -0.213 0.000 2.421 317 F HA 0.411 4.938 4.527 -0.000 0.000 0.358 317 F C 0.992 176.558 175.800 -0.390 0.000 1.115 317 F CA -0.301 57.379 58.000 -0.534 0.000 1.160 317 F CB 0.740 38.842 39.000 -1.497 0.000 1.123 317 F HN 0.464 nan 8.300 nan 0.000 0.508 318 E N 1.376 121.588 120.200 0.020 0.000 2.227 318 E HA 0.669 5.019 4.350 -0.000 0.000 0.268 318 E C -0.144 176.686 176.600 0.383 0.000 0.907 318 E CA -0.544 55.951 56.400 0.158 0.000 0.786 318 E CB 2.000 31.746 29.700 0.076 0.000 1.191 318 E HN 0.654 nan 8.360 nan 0.000 0.411 319 S N -0.376 115.514 115.700 0.317 0.000 2.013 319 S HA -0.071 4.398 4.470 -0.000 0.000 0.101 319 S C -0.211 174.456 174.600 0.112 0.000 0.534 319 S CA -0.394 57.971 58.200 0.275 0.000 1.602 319 S CB -0.265 63.200 63.200 0.441 0.000 0.832 319 S HN 0.557 nan 8.310 nan 0.000 0.378 320 H N 2.233 121.340 119.070 0.060 0.000 2.852 320 H HA 0.256 4.812 4.556 -0.000 0.000 0.362 320 H C 0.513 175.846 175.328 0.008 0.000 1.122 320 H CA 0.766 56.761 56.048 -0.088 0.000 1.419 320 H CB 0.473 30.170 29.762 -0.108 0.000 1.401 320 H HN 0.285 nan 8.280 nan 0.000 0.609 321 K N 1.300 121.797 120.400 0.162 0.000 2.537 321 K HA 0.173 4.493 4.320 -0.000 0.000 0.206 321 K C -0.234 176.412 176.600 0.077 0.000 1.041 321 K CA -0.098 56.249 56.287 0.101 0.000 1.090 321 K CB 1.097 33.647 32.500 0.083 0.000 0.833 321 K HN 0.469 nan 8.250 nan 0.000 0.493 322 D N 0.171 120.613 120.400 0.071 0.000 2.879 322 D HA 0.047 4.687 4.640 -0.000 0.000 0.346 322 D C -1.090 175.199 176.300 -0.019 0.000 1.390 322 D CA -0.492 53.529 54.000 0.034 0.000 0.838 322 D CB 1.047 41.878 40.800 0.053 0.000 1.416 322 D HN -0.056 nan 8.370 nan 0.000 0.493 323 E N 0.399 120.582 120.200 -0.029 0.000 2.437 323 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 323 E C -0.213 176.260 176.600 -0.212 0.000 1.030 323 E CA 0.469 56.768 56.400 -0.168 0.000 0.934 323 E CB 0.713 30.295 29.700 -0.197 0.000 0.943 323 E HN 0.199 nan 8.360 nan 0.000 0.444 324 I N 3.499 123.836 120.570 -0.389 0.000 2.382 324 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 324 I C -0.079 175.823 176.117 -0.358 0.000 1.007 324 I CA -0.294 60.818 61.300 -0.313 0.000 1.142 324 I CB 0.572 38.395 38.000 -0.294 0.000 1.289 324 I HN 0.524 nan 8.210 nan 0.000 0.453 325 F N 2.761 122.668 119.950 -0.072 0.000 2.721 325 F HA 0.254 4.781 4.527 -0.000 0.000 0.301 325 F C 1.014 176.822 175.800 0.014 0.000 1.096 325 F CA 0.152 58.127 58.000 -0.041 0.000 1.308 325 F CB 0.340 39.309 39.000 -0.052 0.000 1.086 325 F HN 0.389 nan 8.300 nan 0.000 0.587 326 Q N 0.650 120.586 119.800 0.226 0.000 2.331 326 Q HA 0.588 4.928 4.340 -0.000 0.000 0.272 326 Q C -1.387 174.790 176.000 0.294 0.000 1.062 326 Q CA -0.443 55.502 55.803 0.237 0.000 0.806 326 Q CB 3.379 32.308 28.738 0.319 0.000 1.312 326 Q HN -0.153 nan 8.270 nan 0.000 0.431 327 V N 3.377 123.404 119.914 0.189 0.000 2.577 327 V HA 0.346 4.466 4.120 -0.000 0.000 0.294 327 V C -0.999 175.169 176.094 0.123 0.000 1.052 327 V CA -0.758 61.652 62.300 0.183 0.000 0.891 327 V CB 1.969 33.815 31.823 0.039 0.000 1.017 327 V HN 0.587 nan 8.190 nan 0.000 0.436 328 Q N 2.640 122.609 119.800 0.282 0.000 2.356 328 Q HA 0.477 4.817 4.340 -0.000 0.000 0.270 328 Q C -1.183 175.058 176.000 0.401 0.000 1.058 328 Q CA -0.381 55.609 55.803 0.312 0.000 0.802 328 Q CB 2.817 31.739 28.738 0.307 0.000 1.303 328 Q HN 0.699 nan 8.270 nan 0.000 0.444 329 W N 0.782 122.200 121.300 0.197 0.000 2.303 329 W HA 0.341 5.001 4.660 -0.000 0.000 0.334 329 W C 1.083 177.267 176.519 -0.558 0.000 1.197 329 W CA -0.220 57.104 57.345 -0.035 0.000 1.262 329 W CB 0.925 30.367 29.460 -0.030 0.000 1.153 329 W HN 0.429 nan 8.180 nan 0.000 0.596 330 S N 3.736 119.005 115.700 -0.718 0.000 2.533 330 S HA 0.106 4.576 4.470 -0.000 0.000 0.282 330 S C -0.936 173.271 174.600 -0.654 0.000 1.304 330 S CA -1.134 56.157 58.200 -1.516 0.000 1.063 330 S CB 0.766 63.105 63.200 -1.435 0.000 0.881 330 S HN 0.331 nan 8.310 nan 0.000 0.493 331 P HA -0.040 nan 4.420 nan 0.000 0.233 331 P C 0.559 177.612 177.300 -0.411 0.000 1.167 331 P CA 0.991 63.842 63.100 -0.415 0.000 0.770 331 P CB 0.016 31.433 31.700 -0.471 0.000 0.837 332 H N -0.562 118.364 119.070 -0.240 0.000 2.460 332 H HA 0.206 4.762 4.556 -0.000 0.000 0.297 332 H C 0.239 175.366 175.328 -0.335 0.000 1.023 332 H CA 0.382 56.304 56.048 -0.210 0.000 1.321 332 H CB -0.070 29.489 29.762 -0.338 0.000 1.455 332 H HN 0.217 nan 8.280 nan 0.000 0.539 333 N N 2.048 120.510 118.700 -0.397 0.000 2.479 333 N HA 0.029 4.769 4.740 -0.000 0.000 0.261 333 N C 0.954 176.183 175.510 -0.467 0.000 0.979 333 N CA -0.262 52.522 53.050 -0.444 0.000 0.930 333 N CB 1.746 40.040 38.487 -0.322 0.000 1.172 333 N HN 0.303 nan 8.380 nan 0.000 0.499 334 E N 0.204 119.946 120.200 -0.765 0.000 2.284 334 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 334 E C 0.796 177.302 176.600 -0.157 0.000 1.008 334 E CA 1.405 57.468 56.400 -0.563 0.000 0.829 334 E CB -0.011 29.325 29.700 -0.607 0.000 0.744 334 E HN 0.463 nan 8.360 nan 0.000 0.491 335 T N 0.439 114.946 114.554 -0.078 0.000 3.081 335 T HA 0.163 4.513 4.350 -0.000 0.000 0.250 335 T C 0.680 175.506 174.700 0.209 0.000 1.100 335 T CA -0.056 62.101 62.100 0.095 0.000 1.038 335 T CB -0.299 68.612 68.868 0.070 0.000 0.962 335 T HN 0.360 nan 8.240 nan 0.000 0.516 336 I N 0.629 121.289 120.570 0.150 0.000 2.509 336 I HA 0.743 4.913 4.170 -0.000 0.000 0.293 336 I C -1.195 175.006 176.117 0.140 0.000 1.020 336 I CA -1.461 59.939 61.300 0.166 0.000 1.088 336 I CB 1.847 39.915 38.000 0.113 0.000 1.267 336 I HN -0.098 nan 8.210 nan 0.000 0.430 337 L N 3.758 125.057 121.223 0.127 0.000 2.303 337 L HA 1.098 5.438 4.340 -0.000 0.000 0.256 337 L C -0.475 176.626 176.870 0.385 0.000 1.034 337 L CA -1.431 53.432 54.840 0.039 0.000 0.832 337 L CB 0.859 42.441 42.059 -0.795 0.000 1.403 337 L HN 0.901 nan 8.230 nan 0.000 0.419 338 A N 0.014 123.152 122.820 0.530 0.000 2.469 338 A HA 0.996 5.316 4.320 -0.000 0.000 0.299 338 A C -0.741 177.142 177.584 0.499 0.000 1.098 338 A CA 0.087 52.429 52.037 0.507 0.000 0.737 338 A CB 1.552 20.767 19.000 0.358 0.000 1.312 338 A HN 1.374 nan 8.150 nan 0.000 0.414 339 S N -0.071 115.870 115.700 0.401 0.000 2.536 339 S HA 0.846 5.315 4.470 -0.000 0.000 0.271 339 S C -0.593 174.155 174.600 0.248 0.000 1.134 339 S CA 0.021 58.470 58.200 0.415 0.000 0.897 339 S CB 1.359 64.863 63.200 0.506 0.000 1.094 339 S HN 2.121 nan 8.310 nan 0.000 0.473 340 S N 0.860 116.673 115.700 0.188 0.000 2.588 340 S HA 1.020 5.490 4.470 -0.000 0.000 0.275 340 S C 0.001 174.629 174.600 0.047 0.000 1.130 340 S CA -0.253 58.005 58.200 0.096 0.000 0.855 340 S CB 1.368 64.645 63.200 0.129 0.000 1.116 340 S HN 1.879 nan 8.310 nan 0.000 0.472 341 G N 0.254 109.075 108.800 0.035 0.000 2.604 341 G HA2 0.419 4.379 3.960 -0.000 0.000 0.242 341 G HA3 0.419 4.379 3.960 -0.000 0.000 0.242 341 G C 0.145 175.117 174.900 0.120 0.000 1.208 341 G CA 0.173 45.351 45.100 0.130 0.000 0.912 341 G HN 0.686 nan 8.290 nan 0.000 0.502 342 T N 1.486 116.133 114.554 0.155 0.000 2.995 342 T HA 0.011 4.361 4.350 -0.000 0.000 0.269 342 T C 1.602 176.340 174.700 0.064 0.000 1.091 342 T CA 1.640 63.800 62.100 0.100 0.000 1.128 342 T CB -0.233 68.715 68.868 0.134 0.000 0.891 342 T HN 0.619 nan 8.240 nan 0.000 0.492 343 D N 1.375 121.822 120.400 0.077 0.000 2.338 343 D HA -0.055 4.585 4.640 -0.000 0.000 0.239 343 D C 0.584 176.929 176.300 0.075 0.000 1.095 343 D CA -0.022 54.028 54.000 0.083 0.000 0.888 343 D CB -0.313 40.565 40.800 0.130 0.000 0.899 343 D HN 0.204 nan 8.370 nan 0.000 0.525 344 R N -1.027 119.507 120.500 0.058 0.000 3.863 344 R HA -0.156 4.184 4.340 -0.000 0.000 0.313 344 R C -0.340 176.001 176.300 0.068 0.000 1.202 344 R CA 0.855 56.978 56.100 0.039 0.000 0.852 344 R CB -1.421 28.878 30.300 -0.001 0.000 1.292 344 R HN 0.190 nan 8.270 nan 0.000 0.519 345 R N 0.506 121.093 120.500 0.145 0.000 2.670 345 R HA 0.435 4.775 4.340 -0.000 0.000 0.289 345 R C -0.738 175.763 176.300 0.335 0.000 0.965 345 R CA -1.115 55.110 56.100 0.208 0.000 0.899 345 R CB 1.449 31.918 30.300 0.282 0.000 1.173 345 R HN -0.063 nan 8.270 nan 0.000 0.456 346 L N 3.669 125.066 121.223 0.290 0.000 2.305 346 L HA 0.409 4.748 4.340 -0.000 0.000 0.284 346 L C -0.998 176.027 176.870 0.258 0.000 1.013 346 L CA -0.619 54.362 54.840 0.235 0.000 0.819 346 L CB 0.714 42.876 42.059 0.172 0.000 1.227 346 L HN 0.552 nan 8.230 nan 0.000 0.417 347 H N 2.959 122.036 119.070 0.011 0.000 2.472 347 H HA 0.660 5.215 4.556 -0.000 0.000 0.338 347 H C -0.629 174.515 175.328 -0.308 0.000 1.133 347 H CA -0.492 55.371 56.048 -0.309 0.000 1.216 347 H CB 2.013 31.367 29.762 -0.681 0.000 1.497 347 H HN 0.307 nan 8.280 nan 0.000 0.500 348 V N 3.615 123.371 119.914 -0.264 0.000 2.444 348 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 348 V C -1.001 174.990 176.094 -0.173 0.000 1.022 348 V CA -0.901 61.399 62.300 -0.001 0.000 0.850 348 V CB 0.587 32.617 31.823 0.345 0.000 0.992 348 V HN 0.662 nan 8.190 nan 0.000 0.426 349 W N 1.781 123.182 121.300 0.168 0.000 2.627 349 W HA 0.673 5.333 4.660 -0.000 0.000 0.339 349 W C -0.283 176.329 176.519 0.155 0.000 1.058 349 W CA -0.755 56.664 57.345 0.123 0.000 1.223 349 W CB 0.940 30.330 29.460 -0.115 0.000 1.389 349 W HN 0.441 nan 8.180 nan 0.000 0.541 350 D N 2.297 122.959 120.400 0.437 0.000 2.461 350 D HA 0.228 4.868 4.640 -0.000 0.000 0.240 350 D C 0.862 177.356 176.300 0.324 0.000 1.094 350 D CA -0.285 53.917 54.000 0.336 0.000 0.868 350 D CB 1.073 42.047 40.800 0.290 0.000 1.062 350 D HN 0.416 nan 8.370 nan 0.000 0.530 351 L N 2.277 123.689 121.223 0.314 0.000 2.051 351 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 351 L C 2.444 179.408 176.870 0.158 0.000 1.076 351 L CA 1.696 56.692 54.840 0.260 0.000 0.758 351 L CB -0.792 41.428 42.059 0.268 0.000 0.890 351 L HN 0.443 nan 8.230 nan 0.000 0.433 352 S N 0.282 116.073 115.700 0.151 0.000 2.372 352 S HA -0.279 4.191 4.470 -0.000 0.000 0.227 352 S C 1.734 176.399 174.600 0.109 0.000 1.044 352 S CA 1.477 59.745 58.200 0.113 0.000 1.050 352 S CB -0.511 62.755 63.200 0.110 0.000 0.901 352 S HN 0.426 nan 8.310 nan 0.000 0.447 353 K N 1.032 121.515 120.400 0.138 0.000 2.589 353 K HA 0.264 4.584 4.320 -0.000 0.000 0.192 353 K C -0.088 176.586 176.600 0.122 0.000 1.029 353 K CA 0.071 56.437 56.287 0.132 0.000 1.031 353 K CB -0.413 32.181 32.500 0.158 0.000 0.821 353 K HN 0.518 nan 8.250 nan 0.000 0.502 354 I N 1.018 121.643 120.570 0.091 0.000 2.517 354 I HA -0.036 4.134 4.170 -0.000 0.000 0.285 354 I C 1.286 177.447 176.117 0.073 0.000 1.106 354 I CA 0.409 61.742 61.300 0.055 0.000 1.402 354 I CB 0.657 38.599 38.000 -0.097 0.000 1.399 354 I HN 0.429 nan 8.210 nan 0.000 0.535 355 G N 5.491 114.344 108.800 0.089 0.000 2.992 355 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.229 355 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.229 355 G C -0.008 174.929 174.900 0.060 0.000 1.969 355 G CA -0.143 44.997 45.100 0.066 0.000 1.603 355 G HN 0.787 nan 8.290 nan 0.000 0.573 356 E N 2.343 122.578 120.200 0.059 0.000 3.595 356 E HA 0.014 4.364 4.350 -0.000 0.000 0.289 356 E C -0.059 176.572 176.600 0.052 0.000 0.821 356 E CA 1.201 57.634 56.400 0.054 0.000 0.990 356 E CB -0.006 29.730 29.700 0.059 0.000 0.947 356 E HN 0.660 nan 8.360 nan 0.000 0.547 357 E N 2.725 122.950 120.200 0.041 0.000 2.404 357 E HA -0.013 4.336 4.350 -0.000 0.000 0.261 357 E C -0.121 176.502 176.600 0.039 0.000 1.074 357 E CA 0.188 56.610 56.400 0.037 0.000 0.917 357 E CB 0.588 30.305 29.700 0.028 0.000 0.965 357 E HN 0.607 nan 8.360 nan 0.000 0.433 358 Q N -0.356 119.467 119.800 0.037 0.000 2.389 358 Q HA 0.431 4.771 4.340 -0.000 0.000 0.277 358 Q C -1.158 174.859 176.000 0.028 0.000 1.082 358 Q CA -1.082 54.743 55.803 0.036 0.000 0.810 358 Q CB 1.494 30.259 28.738 0.045 0.000 1.374 358 Q HN 0.442 nan 8.270 nan 0.000 0.422 359 S N 0.521 116.235 115.700 0.024 0.000 2.516 359 S HA 0.022 4.492 4.470 -0.000 0.000 0.282 359 S C 1.164 175.775 174.600 0.018 0.000 1.286 359 S CA 0.137 58.348 58.200 0.018 0.000 1.066 359 S CB 0.715 63.924 63.200 0.015 0.000 0.884 359 S HN 0.820 nan 8.310 nan 0.000 0.491 360 T N 0.320 114.884 114.554 0.015 0.000 2.653 360 T HA -0.260 4.090 4.350 -0.000 0.000 0.267 360 T C 1.320 176.027 174.700 0.012 0.000 1.037 360 T CA 1.599 63.708 62.100 0.014 0.000 1.159 360 T CB -0.674 68.200 68.868 0.011 0.000 0.859 360 T HN 0.645 nan 8.240 nan 0.000 0.449 361 E N 1.047 121.253 120.200 0.009 0.000 2.515 361 E HA -0.038 4.312 4.350 -0.000 0.000 0.201 361 E C 1.379 177.982 176.600 0.005 0.000 1.071 361 E CA 0.690 57.093 56.400 0.005 0.000 0.880 361 E CB -0.182 29.520 29.700 0.003 0.000 0.828 361 E HN 0.720 nan 8.360 nan 0.000 0.540 362 D N -1.471 118.936 120.400 0.010 0.000 2.482 362 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 362 D C 1.098 177.409 176.300 0.019 0.000 1.073 362 D CA 0.611 54.619 54.000 0.012 0.000 0.892 362 D CB 0.206 41.016 40.800 0.016 0.000 1.202 362 D HN 0.032 nan 8.370 nan 0.000 0.496 363 A N 0.536 123.370 122.820 0.024 0.000 2.236 363 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 363 A C 0.628 178.231 177.584 0.031 0.000 1.287 363 A CA 0.418 52.475 52.037 0.033 0.000 0.909 363 A CB -0.252 18.767 19.000 0.032 0.000 0.839 363 A HN 0.071 nan 8.150 nan 0.000 0.486 364 E N -0.691 119.521 120.200 0.021 0.000 2.568 364 E HA 0.271 4.620 4.350 -0.000 0.000 0.242 364 E C 0.150 176.757 176.600 0.012 0.000 0.945 364 E CA -0.390 56.020 56.400 0.017 0.000 0.918 364 E CB 0.336 30.040 29.700 0.007 0.000 1.386 364 E HN 0.238 nan 8.360 nan 0.000 0.426 365 D N -1.116 119.284 120.400 0.000 0.000 2.531 365 D HA -0.226 4.414 4.640 -0.000 0.000 0.176 365 D C 0.709 177.007 176.300 -0.004 0.000 1.217 365 D CA 2.001 55.989 54.000 -0.021 0.000 1.125 365 D CB -0.874 39.902 40.800 -0.040 0.000 1.148 365 D HN 0.650 nan 8.370 nan 0.000 0.430 366 G N -0.596 108.225 108.800 0.036 0.000 2.361 366 G HA2 0.278 4.238 3.960 -0.000 0.000 0.331 366 G HA3 0.278 4.238 3.960 -0.000 0.000 0.331 366 G C -3.105 171.863 174.900 0.113 0.000 1.324 366 G CA -0.361 44.791 45.100 0.088 0.000 0.984 366 G HN 0.097 nan 8.290 nan 0.000 0.586 367 P HA 0.283 nan 4.420 nan 0.000 0.274 367 P C -1.854 175.565 177.300 0.200 0.000 1.256 367 P CA -0.864 62.349 63.100 0.187 0.000 0.795 367 P CB 1.322 33.166 31.700 0.240 0.000 1.038 368 P HA -0.142 nan 4.420 nan 0.000 0.220 368 P C 0.857 178.295 177.300 0.230 0.000 1.148 368 P CA 1.575 64.775 63.100 0.167 0.000 0.803 368 P CB -0.001 31.778 31.700 0.132 0.000 0.782 369 E N -0.089 120.304 120.200 0.323 0.000 2.338 369 E HA -0.019 4.331 4.350 -0.000 0.000 0.197 369 E C 1.125 178.060 176.600 0.558 0.000 1.007 369 E CA 0.091 56.763 56.400 0.452 0.000 0.849 369 E CB -0.711 29.314 29.700 0.542 0.000 0.774 369 E HN 0.278 nan 8.360 nan 0.000 0.506 370 L N 1.794 123.286 121.223 0.448 0.000 2.418 370 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 370 L C 0.641 177.554 176.870 0.072 0.000 1.135 370 L CA 0.093 55.013 54.840 0.135 0.000 0.870 370 L CB 0.673 42.740 42.059 0.014 0.000 1.154 370 L HN 0.249 nan 8.230 nan 0.000 0.462 371 L N 6.176 127.426 121.223 0.046 0.000 2.500 371 L HA 0.380 4.719 4.340 -0.000 0.000 0.219 371 L C -0.526 176.440 176.870 0.160 0.000 1.057 371 L CA 0.192 55.112 54.840 0.132 0.000 0.854 371 L CB 0.660 42.857 42.059 0.229 0.000 1.078 371 L HN 0.500 nan 8.230 nan 0.000 0.480 372 F N -0.033 119.839 119.950 -0.130 0.000 2.641 372 F HA 0.563 5.090 4.527 -0.000 0.000 0.308 372 F C -1.484 174.142 175.800 -0.291 0.000 1.105 372 F CA -1.005 56.910 58.000 -0.143 0.000 0.964 372 F CB 1.713 40.707 39.000 -0.010 0.000 1.294 372 F HN -0.312 nan 8.300 nan 0.000 0.442 373 I N 4.945 124.956 120.570 -0.932 0.000 2.447 373 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 373 I C -1.187 174.482 176.117 -0.746 0.000 1.023 373 I CA -0.657 60.184 61.300 -0.765 0.000 1.083 373 I CB 1.705 39.257 38.000 -0.747 0.000 1.245 373 I HN 0.546 nan 8.210 nan 0.000 0.434 374 H N 6.041 124.881 119.070 -0.383 0.000 2.594 374 H HA 0.376 4.931 4.556 -0.000 0.000 0.304 374 H C 0.031 175.190 175.328 -0.282 0.000 1.068 374 H CA -0.292 55.585 56.048 -0.286 0.000 1.308 374 H CB 1.717 31.158 29.762 -0.536 0.000 1.409 374 H HN 0.795 nan 8.280 nan 0.000 0.460 375 G N 2.980 111.335 108.800 -0.742 0.000 4.222 375 G HA2 0.099 4.058 3.960 -0.000 0.000 0.301 375 G HA3 0.099 4.058 3.960 -0.000 0.000 0.301 375 G C 1.128 175.172 174.900 -1.428 0.000 1.171 375 G CA 0.099 44.741 45.100 -0.764 0.000 0.937 375 G HN 0.709 nan 8.290 nan 0.000 0.557 376 G N -0.354 107.156 108.800 -2.150 0.000 2.712 376 G HA2 0.029 3.989 3.960 -0.000 0.000 0.212 376 G HA3 0.029 3.989 3.960 -0.000 0.000 0.212 376 G C 0.526 174.688 174.900 -1.229 0.000 1.142 376 G CA -0.084 43.482 45.100 -2.557 0.000 0.789 376 G HN 0.445 nan 8.290 nan 0.000 0.535 377 H N -0.400 118.294 119.070 -0.626 0.000 2.511 377 H HA 0.284 4.840 4.556 -0.000 0.000 0.346 377 H C 0.239 175.376 175.328 -0.318 0.000 1.128 377 H CA 0.237 56.092 56.048 -0.321 0.000 1.342 377 H CB 1.838 31.527 29.762 -0.122 0.000 1.470 377 H HN -0.089 nan 8.280 nan 0.000 0.546 378 T N 1.528 115.988 114.554 -0.156 0.000 3.054 378 T HA 0.393 4.742 4.350 -0.000 0.000 0.255 378 T C 0.422 175.063 174.700 -0.098 0.000 1.035 378 T CA 0.134 62.118 62.100 -0.192 0.000 0.941 378 T CB 0.194 68.866 68.868 -0.327 0.000 1.026 378 T HN 0.721 nan 8.240 nan 0.000 0.533 379 A N 0.769 123.564 122.820 -0.043 0.000 2.524 379 A HA 0.709 5.028 4.320 -0.000 0.000 0.289 379 A C -0.862 176.704 177.584 -0.030 0.000 1.248 379 A CA -0.856 51.159 52.037 -0.037 0.000 0.712 379 A CB 0.942 19.921 19.000 -0.035 0.000 1.312 379 A HN 0.170 nan 8.150 nan 0.000 0.441 380 K N 0.778 121.156 120.400 -0.036 0.000 2.412 380 K HA 0.272 4.592 4.320 -0.000 0.000 0.281 380 K C -0.900 175.655 176.600 -0.074 0.000 1.027 380 K CA 0.087 56.349 56.287 -0.042 0.000 0.989 380 K CB -0.022 32.445 32.500 -0.055 0.000 0.935 380 K HN 0.472 nan 8.250 nan 0.000 0.475 381 I N 4.575 125.098 120.570 -0.078 0.000 2.363 381 I HA -0.047 4.123 4.170 -0.000 0.000 0.292 381 I C 1.025 177.110 176.117 -0.054 0.000 1.075 381 I CA -0.072 61.149 61.300 -0.132 0.000 1.333 381 I CB 1.281 39.215 38.000 -0.109 0.000 1.415 381 I HN 0.716 nan 8.210 nan 0.000 0.502 382 S N 3.495 119.159 115.700 -0.060 0.000 2.481 382 S HA -0.035 4.434 4.470 -0.000 0.000 0.231 382 S C 0.289 174.901 174.600 0.019 0.000 0.996 382 S CA 0.555 58.733 58.200 -0.037 0.000 0.942 382 S CB -0.221 62.971 63.200 -0.014 0.000 0.768 382 S HN 0.791 nan 8.310 nan 0.000 0.520 383 D N -1.323 119.115 120.400 0.062 0.000 2.983 383 D HA 0.373 5.012 4.640 -0.000 0.000 0.269 383 D C -1.803 174.611 176.300 0.190 0.000 1.121 383 D CA -0.693 53.366 54.000 0.098 0.000 0.724 383 D CB 0.641 41.456 40.800 0.025 0.000 1.381 383 D HN 0.073 nan 8.370 nan 0.000 0.442 384 F N -0.397 119.560 119.950 0.011 0.000 2.686 384 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 384 F C -1.517 174.284 175.800 0.000 0.000 1.128 384 F CA -0.653 57.342 58.000 -0.009 0.000 0.946 384 F CB 1.820 40.822 39.000 0.003 0.000 1.336 384 F HN 0.177 nan 8.300 nan 0.000 0.457 385 S N 1.107 116.858 115.700 0.085 0.000 2.546 385 S HA 0.521 4.991 4.470 -0.000 0.000 0.272 385 S C -2.167 172.674 174.600 0.402 0.000 1.140 385 S CA -0.539 57.733 58.200 0.120 0.000 0.920 385 S CB 0.701 63.940 63.200 0.064 0.000 1.083 385 S HN 0.670 nan 8.310 nan 0.000 0.476 386 W N 3.727 125.225 121.300 0.330 0.000 2.287 386 W HA 0.377 5.037 4.660 -0.000 0.000 0.313 386 W C 0.925 177.499 176.519 0.092 0.000 1.267 386 W CA -0.342 57.129 57.345 0.209 0.000 1.201 386 W CB 0.467 29.979 29.460 0.087 0.000 1.196 386 W HN 0.594 nan 8.180 nan 0.000 0.536 387 N N 5.834 124.482 118.700 -0.087 0.000 2.438 387 N HA -0.002 4.738 4.740 -0.000 0.000 0.267 387 N C -1.073 174.307 175.510 -0.217 0.000 1.222 387 N CA -0.880 51.652 53.050 -0.863 0.000 0.930 387 N CB 1.234 38.974 38.487 -1.245 0.000 1.083 387 N HN 0.193 nan 8.380 nan 0.000 0.476 388 P HA -0.070 nan 4.420 nan 0.000 0.226 388 P C 0.178 177.510 177.300 0.054 0.000 1.153 388 P CA 1.045 64.112 63.100 -0.055 0.000 0.777 388 P CB 0.629 32.345 31.700 0.028 0.000 0.794 389 N N -0.683 118.035 118.700 0.031 0.000 2.463 389 N HA 0.026 4.766 4.740 -0.000 0.000 0.183 389 N C 0.357 175.879 175.510 0.020 0.000 1.064 389 N CA 0.428 53.532 53.050 0.090 0.000 0.879 389 N CB 0.374 38.942 38.487 0.135 0.000 1.148 389 N HN 0.087 nan 8.380 nan 0.000 0.451 390 E N 2.558 122.681 120.200 -0.129 0.000 2.267 390 E HA 0.248 4.597 4.350 -0.000 0.000 0.241 390 E C -2.442 174.033 176.600 -0.208 0.000 0.950 390 E CA -2.125 54.163 56.400 -0.186 0.000 0.776 390 E CB 1.193 30.737 29.700 -0.260 0.000 1.207 390 E HN 0.170 nan 8.360 nan 0.000 0.436 391 P HA -0.177 nan 4.420 nan 0.000 0.257 391 P C -0.313 176.963 177.300 -0.041 0.000 1.153 391 P CA 0.737 63.464 63.100 -0.621 0.000 0.762 391 P CB 0.099 31.372 31.700 -0.712 0.000 0.743 392 W N 0.269 121.581 121.300 0.021 0.000 1.440 392 W HA -0.213 4.447 4.660 -0.000 0.000 0.242 392 W C 0.478 176.973 176.519 -0.040 0.000 0.991 392 W CA -0.414 56.963 57.345 0.053 0.000 0.407 392 W CB -2.355 27.037 29.460 -0.113 0.000 1.999 392 W HN 0.217 nan 8.180 nan 0.000 1.219 393 I N 1.412 122.029 120.570 0.078 0.000 2.474 393 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 393 I C 0.706 176.725 176.117 -0.163 0.000 1.048 393 I CA 0.183 61.431 61.300 -0.086 0.000 1.383 393 I CB 0.242 38.126 38.000 -0.193 0.000 1.412 393 I HN -0.123 nan 8.210 nan 0.000 0.531 394 I N 5.296 125.623 120.570 -0.406 0.000 2.865 394 I HA 0.357 4.527 4.170 -0.000 0.000 0.302 394 I C -1.231 174.706 176.117 -0.300 0.000 1.140 394 I CA -0.688 60.325 61.300 -0.479 0.000 1.021 394 I CB 2.255 39.502 38.000 -1.255 0.000 1.233 394 I HN 0.479 nan 8.210 nan 0.000 0.427 395 C N 4.639 123.976 119.300 0.061 0.000 2.346 395 C HA 0.739 5.199 4.460 -0.000 0.000 0.326 395 C C -0.020 175.048 174.990 0.131 0.000 1.224 395 C CA -0.279 58.779 59.018 0.066 0.000 1.408 395 C CB -0.050 27.600 27.740 -0.150 0.000 2.089 395 C HN 0.789 nan 8.230 nan 0.000 0.456 396 S N 4.776 120.658 115.700 0.304 0.000 2.503 396 S HA 0.861 5.331 4.470 -0.000 0.000 0.301 396 S C -0.870 173.870 174.600 0.233 0.000 1.087 396 S CA -0.647 57.750 58.200 0.328 0.000 1.042 396 S CB 1.591 65.071 63.200 0.466 0.000 1.043 396 S HN 0.739 nan 8.310 nan 0.000 0.489 397 V N 1.567 121.514 119.914 0.056 0.000 2.628 397 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 397 V C 0.161 176.192 176.094 -0.106 0.000 1.045 397 V CA -0.554 61.766 62.300 0.033 0.000 0.905 397 V CB 1.848 33.690 31.823 0.032 0.000 0.997 397 V HN 1.005 nan 8.190 nan 0.000 0.436 398 S N 1.229 116.904 115.700 -0.041 0.000 2.689 398 S HA 0.422 4.892 4.470 -0.000 0.000 0.306 398 S C 0.751 175.353 174.600 0.002 0.000 1.104 398 S CA -0.571 57.590 58.200 -0.065 0.000 0.973 398 S CB 1.842 65.059 63.200 0.029 0.000 1.121 398 S HN 0.805 nan 8.310 nan 0.000 0.523 399 E N 0.285 120.480 120.200 -0.008 0.000 2.347 399 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 399 E C 0.209 176.813 176.600 0.007 0.000 1.008 399 E CA 0.976 57.381 56.400 0.009 0.000 0.852 399 E CB -0.117 29.578 29.700 -0.009 0.000 0.783 399 E HN 0.677 nan 8.360 nan 0.000 0.505 400 D N 0.601 121.001 120.400 0.001 0.000 2.324 400 D HA -0.128 4.512 4.640 -0.000 0.000 0.235 400 D C 0.254 176.556 176.300 0.004 0.000 1.095 400 D CA 0.451 54.445 54.000 -0.009 0.000 0.871 400 D CB -1.081 39.698 40.800 -0.035 0.000 0.906 400 D HN 0.392 nan 8.370 nan 0.000 0.522 401 N N -0.911 117.808 118.700 0.031 0.000 2.828 401 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 401 N C -0.734 174.786 175.510 0.016 0.000 1.044 401 N CA 0.017 53.092 53.050 0.041 0.000 0.851 401 N CB -1.563 36.952 38.487 0.047 0.000 1.136 401 N HN 0.182 nan 8.380 nan 0.000 0.572 402 I N 1.439 122.030 120.570 0.036 0.000 2.472 402 I HA 0.278 4.447 4.170 -0.000 0.000 0.290 402 I C 0.572 176.776 176.117 0.145 0.000 1.016 402 I CA -0.114 61.217 61.300 0.052 0.000 1.348 402 I CB 1.364 39.392 38.000 0.048 0.000 1.417 402 I HN 0.340 nan 8.210 nan 0.000 0.521 403 M N 6.834 126.523 119.600 0.147 0.000 2.253 403 M HA 0.354 4.834 4.480 -0.000 0.000 0.314 403 M C -1.439 175.008 176.300 0.245 0.000 1.019 403 M CA -0.466 54.961 55.300 0.212 0.000 0.932 403 M CB 1.593 34.301 32.600 0.179 0.000 1.606 403 M HN 0.515 nan 8.290 nan 0.000 0.430 404 Q N 3.532 123.528 119.800 0.326 0.000 2.337 404 Q HA 0.571 4.911 4.340 -0.000 0.000 0.270 404 Q C -1.495 174.764 176.000 0.431 0.000 1.043 404 Q CA -0.861 55.157 55.803 0.360 0.000 0.794 404 Q CB 3.230 32.158 28.738 0.317 0.000 1.281 404 Q HN 0.590 nan 8.270 nan 0.000 0.446 405 V N 4.207 124.347 119.914 0.377 0.000 2.326 405 V HA 0.488 4.608 4.120 -0.000 0.000 0.281 405 V C -0.535 175.775 176.094 0.360 0.000 1.015 405 V CA -0.642 61.838 62.300 0.299 0.000 0.823 405 V CB 0.103 32.101 31.823 0.291 0.000 1.009 405 V HN 0.657 nan 8.190 nan 0.000 0.436 406 W N 3.599 125.028 121.300 0.215 0.000 3.021 406 W HA 0.827 5.487 4.660 -0.000 0.000 0.337 406 W C -0.933 175.736 176.519 0.249 0.000 1.171 406 W CA -1.286 56.217 57.345 0.264 0.000 1.060 406 W CB 2.018 31.706 29.460 0.380 0.000 1.472 406 W HN 0.525 nan 8.180 nan 0.000 0.594 407 Q N 1.907 122.048 119.800 0.569 0.000 2.331 407 Q HA 0.325 4.664 4.340 -0.000 0.000 0.249 407 Q C -0.793 175.397 176.000 0.316 0.000 0.913 407 Q CA -0.527 55.463 55.803 0.312 0.000 0.874 407 Q CB 1.962 30.827 28.738 0.211 0.000 1.384 407 Q HN 0.538 nan 8.270 nan 0.000 0.427 408 M N 1.775 121.408 119.600 0.054 0.000 2.248 408 M HA 0.554 5.034 4.480 -0.000 0.000 0.337 408 M C 0.305 176.479 176.300 -0.210 0.000 1.121 408 M CA -0.090 54.953 55.300 -0.428 0.000 1.155 408 M CB 0.504 32.425 32.600 -1.131 0.000 1.514 408 M HN 0.601 nan 8.290 nan 0.000 0.452 409 A N 1.858 124.541 122.820 -0.229 0.000 2.587 409 A HA -0.030 4.289 4.320 -0.000 0.000 0.235 409 A C 1.167 178.499 177.584 -0.420 0.000 1.044 409 A CA 0.380 52.301 52.037 -0.193 0.000 0.754 409 A CB -0.196 18.724 19.000 -0.133 0.000 0.968 409 A HN 1.098 nan 8.150 nan 0.000 0.509 410 E N 2.248 122.156 120.200 -0.487 0.000 2.118 410 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 410 E C 1.327 177.327 176.600 -0.999 0.000 0.992 410 E CA 1.695 57.499 56.400 -0.993 0.000 0.804 410 E CB -0.173 29.220 29.700 -0.512 0.000 0.741 410 E HN 0.866 nan 8.360 nan 0.000 0.458 411 N N 0.361 118.753 118.700 -0.513 0.000 2.550 411 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 411 N C 1.572 176.898 175.510 -0.308 0.000 1.110 411 N CA 0.876 53.715 53.050 -0.352 0.000 0.912 411 N CB 0.179 38.543 38.487 -0.204 0.000 0.968 411 N HN 0.133 nan 8.380 nan 0.000 0.448 412 V N 0.346 120.040 119.914 -0.367 0.000 3.129 412 V HA -0.103 4.017 4.120 -0.000 0.000 0.259 412 V C 1.105 177.112 176.094 -0.146 0.000 1.116 412 V CA 1.022 63.214 62.300 -0.180 0.000 1.127 412 V CB -1.003 30.763 31.823 -0.095 0.000 0.742 412 V HN 0.482 nan 8.190 nan 0.000 0.474 413 Y N -3.077 117.063 120.300 -0.267 0.000 2.666 413 Y HA 0.509 5.059 4.550 -0.000 0.000 0.260 413 Y C 0.688 176.502 175.900 -0.144 0.000 1.089 413 Y CA -0.981 56.968 58.100 -0.253 0.000 1.246 413 Y CB -0.557 37.535 38.460 -0.614 0.000 1.353 413 Y HN 0.084 nan 8.280 nan 0.000 0.558 414 N N 1.051 119.552 118.700 -0.331 0.000 2.669 414 N HA 0.247 4.986 4.740 -0.000 0.000 0.306 414 N C -0.716 174.756 175.510 -0.063 0.000 1.352 414 N CA 0.886 53.848 53.050 -0.146 0.000 0.886 414 N CB 0.371 38.688 38.487 -0.282 0.000 1.107 414 N HN 0.317 nan 8.380 nan 0.000 0.534 415 D N 0.000 120.367 120.400 -0.054 0.000 6.856 415 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 415 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 415 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 415 D HN 0.000 nan 8.370 nan 0.000 0.683