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 3bjq_1_C DATA FIRST_RESID 8 DATA SEQUENCE QARVVDPILS THARGYRQST LIGKKLFPVA PVAQYGGKIL TFGKEAFRLY DATA SEQUENCE NTKRAXXXXT KRIDFGYEGD PYSIVPSALE AKVPRELXRD ASQVPGIDLG DATA SEQUENCE ARSVNTVLRI XALAHEHECA QIALDPAKYN ADHKVKLVGS ARWTSPDSDP DATA SEQUENCE TKDVETAKEA IADSIGXEPN RLXLSRKALS ACKYHPKLIE RXXXXXXXSI DATA SEQUENCE TIDXLKALWE VEEIVVGTAR VATGXXDSFG DVWGPDVWLG YVSDNPDPSV DATA SEQUENCE EEPSFGYTYQ IEGHPLVEVP YWDNNAKSWI YGVSDDNTPA LSGXLAGYLI DATA SEQUENCE EDAGLPA 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.016 176.000 0.027 0.000 1.003 8 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 8 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 9 A N 1.144 123.984 122.820 0.033 0.000 2.259 9 A HA 0.779 5.099 4.320 -0.000 0.000 0.278 9 A C 0.013 177.620 177.584 0.038 0.000 1.107 9 A CA -0.323 51.740 52.037 0.044 0.000 0.828 9 A CB 0.461 19.491 19.000 0.050 0.000 1.111 9 A HN 0.479 nan 8.150 nan 0.000 0.498 10 R N -0.987 119.540 120.500 0.045 0.000 2.541 10 R HA 0.501 4.841 4.340 -0.000 0.000 0.254 10 R C -0.891 175.435 176.300 0.042 0.000 1.130 10 R CA -0.873 55.252 56.100 0.041 0.000 1.152 10 R CB 0.141 30.468 30.300 0.045 0.000 1.222 10 R HN 0.342 nan 8.270 nan 0.000 0.579 11 V N 2.075 122.017 119.914 0.046 0.000 2.277 11 V HA 0.162 4.282 4.120 -0.000 0.000 0.269 11 V C 0.136 176.264 176.094 0.056 0.000 1.036 11 V CA -0.650 61.679 62.300 0.048 0.000 0.821 11 V CB 1.149 33.000 31.823 0.047 0.000 1.052 11 V HN 0.328 nan 8.190 nan 0.000 0.462 12 V N 3.531 123.476 119.914 0.051 0.000 2.686 12 V HA 0.191 4.311 4.120 -0.000 0.000 0.295 12 V C 0.437 176.566 176.094 0.059 0.000 1.055 12 V CA -0.297 62.034 62.300 0.052 0.000 1.050 12 V CB 1.605 33.453 31.823 0.041 0.000 0.984 12 V HN 0.824 nan 8.190 nan 0.000 0.482 13 D N 5.975 126.419 120.400 0.073 0.000 2.347 13 D HA 0.258 4.898 4.640 -0.000 0.000 0.235 13 D C -1.782 174.553 176.300 0.059 0.000 1.149 13 D CA -2.034 52.011 54.000 0.075 0.000 0.850 13 D CB 2.108 42.976 40.800 0.114 0.000 1.061 13 D HN 0.197 nan 8.370 nan 0.000 0.487 14 P HA -0.041 nan 4.420 nan 0.000 0.219 14 P C 1.477 178.804 177.300 0.045 0.000 1.150 14 P CA 0.389 63.515 63.100 0.043 0.000 0.814 14 P CB 0.481 32.203 31.700 0.036 0.000 0.787 15 I N -1.028 119.568 120.570 0.043 0.000 2.163 15 I HA -0.163 4.006 4.170 -0.000 0.000 0.240 15 I C 2.386 178.536 176.117 0.056 0.000 1.081 15 I CA 1.433 62.758 61.300 0.041 0.000 1.353 15 I CB -1.211 36.803 38.000 0.023 0.000 1.054 15 I HN -0.164 nan 8.210 nan 0.000 0.407 16 L N -0.643 120.605 121.223 0.042 0.000 2.141 16 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 16 L C 2.465 179.385 176.870 0.083 0.000 1.094 16 L CA 0.897 55.760 54.840 0.039 0.000 0.763 16 L CB -0.550 41.501 42.059 -0.014 0.000 0.908 16 L HN 0.201 nan 8.230 nan 0.000 0.437 17 S N -0.729 115.009 115.700 0.064 0.000 2.368 17 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 17 S C 2.013 176.649 174.600 0.060 0.000 1.029 17 S CA 1.729 59.959 58.200 0.052 0.000 0.988 17 S CB -0.220 63.003 63.200 0.038 0.000 0.838 17 S HN 0.421 nan 8.310 nan 0.000 0.462 18 T N 0.712 115.307 114.554 0.068 0.000 2.746 18 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 18 T C 1.704 176.451 174.700 0.077 0.000 1.039 18 T CA 1.850 63.988 62.100 0.063 0.000 1.142 18 T CB -0.480 68.424 68.868 0.060 0.000 0.866 18 T HN 0.599 nan 8.240 nan 0.000 0.444 19 H N 1.395 120.476 119.070 0.018 0.000 2.352 19 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 19 H C 2.234 177.592 175.328 0.050 0.000 1.097 19 H CA 1.655 57.719 56.048 0.026 0.000 1.311 19 H CB -0.483 29.284 29.762 0.008 0.000 1.377 19 H HN 0.303 nan 8.280 nan 0.000 0.504 20 A N 0.981 123.846 122.820 0.075 0.000 1.908 20 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 20 A C 2.393 179.979 177.584 0.003 0.000 1.181 20 A CA 1.722 53.770 52.037 0.019 0.000 0.627 20 A CB -0.481 18.530 19.000 0.019 0.000 0.818 20 A HN 0.523 nan 8.150 nan 0.000 0.445 21 R N -1.068 119.437 120.500 0.010 0.000 2.189 21 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 21 R C 1.967 178.272 176.300 0.008 0.000 1.092 21 R CA 0.887 56.998 56.100 0.019 0.000 0.989 21 R CB -0.334 29.981 30.300 0.024 0.000 0.876 21 R HN 0.518 nan 8.270 nan 0.000 0.457 22 G N -0.470 108.308 108.800 -0.037 0.000 3.042 22 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.212 22 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.212 22 G C -0.007 174.850 174.900 -0.072 0.000 1.166 22 G CA -0.448 44.615 45.100 -0.061 0.000 0.767 22 G HN 0.212 nan 8.290 nan 0.000 0.546 23 Y N 2.485 122.679 120.300 -0.178 0.000 2.620 23 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 23 Y C 0.175 176.030 175.900 -0.075 0.000 1.186 23 Y CA -0.198 57.815 58.100 -0.146 0.000 1.467 23 Y CB 0.438 38.828 38.460 -0.116 0.000 1.262 23 Y HN -0.071 nan 8.280 nan 0.000 0.550 24 R N 4.908 125.087 120.500 -0.534 0.000 2.628 24 R HA 0.261 4.601 4.340 -0.000 0.000 0.288 24 R C -1.517 174.517 176.300 -0.443 0.000 0.980 24 R CA -1.131 54.771 56.100 -0.330 0.000 0.891 24 R CB 1.820 32.003 30.300 -0.196 0.000 1.188 24 R HN 0.622 nan 8.270 nan 0.000 0.450 25 Q N 0.724 120.404 119.800 -0.200 0.000 2.558 25 Q HA 0.188 4.528 4.340 -0.000 0.000 0.252 25 Q C 0.386 176.367 176.000 -0.031 0.000 1.015 25 Q CA -0.118 55.620 55.803 -0.108 0.000 0.720 25 Q CB 1.277 30.024 28.738 0.015 0.000 1.215 25 Q HN 0.737 nan 8.270 nan 0.000 0.500 26 S N 0.246 115.918 115.700 -0.047 0.000 2.419 26 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 26 S C 1.608 176.209 174.600 0.001 0.000 1.016 26 S CA 1.514 59.700 58.200 -0.023 0.000 0.974 26 S CB -0.410 62.771 63.200 -0.033 0.000 0.786 26 S HN 0.694 nan 8.310 nan 0.000 0.492 27 T N -0.225 114.337 114.554 0.014 0.000 3.085 27 T HA 0.293 4.643 4.350 -0.000 0.000 0.263 27 T C 0.519 175.258 174.700 0.064 0.000 1.127 27 T CA -0.088 62.030 62.100 0.031 0.000 1.103 27 T CB -0.601 68.289 68.868 0.036 0.000 0.921 27 T HN 0.339 nan 8.240 nan 0.000 0.510 28 L N 2.154 123.428 121.223 0.085 0.000 2.276 28 L HA 0.500 4.840 4.340 -0.000 0.000 0.286 28 L C 1.122 178.067 176.870 0.126 0.000 1.061 28 L CA -0.719 54.211 54.840 0.150 0.000 0.807 28 L CB 1.405 43.571 42.059 0.177 0.000 1.177 28 L HN 0.305 nan 8.230 nan 0.000 0.429 29 I N -1.249 119.401 120.570 0.134 0.000 4.082 29 I HA 0.291 4.461 4.170 -0.000 0.000 0.337 29 I C 1.756 177.942 176.117 0.115 0.000 1.352 29 I CA 0.122 61.435 61.300 0.021 0.000 1.097 29 I CB 0.403 38.269 38.000 -0.224 0.000 1.048 29 I HN 0.598 nan 8.210 nan 0.000 0.393 30 G N 2.298 111.311 108.800 0.355 0.000 2.469 30 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 30 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 30 G C 1.577 176.757 174.900 0.466 0.000 1.150 30 G CA 0.863 46.257 45.100 0.490 0.000 0.763 30 G HN 0.431 nan 8.290 nan 0.000 0.561 31 K N -0.145 120.491 120.400 0.393 0.000 2.442 31 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 31 K C 2.240 178.942 176.600 0.170 0.000 1.042 31 K CA 0.642 57.107 56.287 0.297 0.000 0.958 31 K CB 0.057 32.656 32.500 0.165 0.000 0.766 31 K HN 0.053 nan 8.250 nan 0.000 0.474 32 K N 0.237 120.699 120.400 0.104 0.000 2.296 32 K HA -0.002 4.318 4.320 -0.000 0.000 0.200 32 K C 1.337 177.918 176.600 -0.030 0.000 1.048 32 K CA 0.796 57.094 56.287 0.019 0.000 0.966 32 K CB 0.200 32.683 32.500 -0.028 0.000 0.754 32 K HN -0.014 nan 8.250 nan 0.000 0.466 33 L N -1.680 119.514 121.223 -0.048 0.000 2.357 33 L HA 0.211 4.551 4.340 -0.000 0.000 0.211 33 L C -0.109 176.502 176.870 -0.432 0.000 1.075 33 L CA 0.721 55.389 54.840 -0.287 0.000 0.830 33 L CB 0.184 41.960 42.059 -0.472 0.000 0.996 33 L HN -0.083 nan 8.230 nan 0.000 0.467 34 F N 0.267 120.284 119.950 0.111 0.000 2.550 34 F HA 0.404 4.931 4.527 -0.000 0.000 0.348 34 F C -2.281 173.623 175.800 0.172 0.000 1.219 34 F CA -2.511 55.566 58.000 0.128 0.000 1.203 34 F CB 0.292 39.377 39.000 0.141 0.000 1.436 34 F HN -0.209 nan 8.300 nan 0.000 0.541 35 P HA -0.007 nan 4.420 nan 0.000 0.265 35 P C -0.092 177.409 177.300 0.336 0.000 1.193 35 P CA 0.030 63.274 63.100 0.239 0.000 0.765 35 P CB 0.801 32.610 31.700 0.181 0.000 0.823 36 V N 3.060 123.107 119.914 0.221 0.000 2.485 36 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 36 V C 0.723 176.896 176.094 0.133 0.000 1.022 36 V CA 0.631 63.031 62.300 0.166 0.000 1.067 36 V CB -0.382 31.488 31.823 0.078 0.000 0.967 36 V HN 0.684 nan 8.190 nan 0.000 0.479 37 A N 8.355 131.227 122.820 0.087 0.000 2.393 37 A HA 0.884 5.204 4.320 -0.000 0.000 0.306 37 A C -2.820 174.676 177.584 -0.146 0.000 1.050 37 A CA -1.805 50.195 52.037 -0.062 0.000 0.724 37 A CB 2.019 20.878 19.000 -0.234 0.000 1.248 37 A HN 0.594 nan 8.150 nan 0.000 0.424 38 P HA 0.409 nan 4.420 nan 0.000 0.276 38 P C -0.301 176.849 177.300 -0.250 0.000 1.230 38 P CA 0.070 63.070 63.100 -0.166 0.000 0.776 38 P CB 1.252 32.887 31.700 -0.108 0.000 0.888 39 V N -1.020 118.744 119.914 -0.250 0.000 3.130 39 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 39 V C 0.653 176.648 176.094 -0.165 0.000 1.158 39 V CA -0.407 61.747 62.300 -0.244 0.000 1.029 39 V CB 1.201 32.832 31.823 -0.320 0.000 1.057 39 V HN 0.468 nan 8.190 nan 0.000 0.436 40 A N 0.277 123.038 122.820 -0.098 0.000 2.035 40 A HA 0.347 4.667 4.320 -0.000 0.000 0.208 40 A C 1.004 178.577 177.584 -0.018 0.000 1.206 40 A CA 0.196 52.199 52.037 -0.056 0.000 0.773 40 A CB -0.125 18.865 19.000 -0.016 0.000 0.878 40 A HN 0.885 nan 8.150 nan 0.000 0.469 41 Q N -0.973 118.847 119.800 0.033 0.000 2.256 41 Q HA 0.355 4.695 4.340 -0.000 0.000 0.254 41 Q C -0.403 175.679 176.000 0.136 0.000 0.916 41 Q CA -0.536 55.333 55.803 0.110 0.000 0.932 41 Q CB 0.913 29.716 28.738 0.109 0.000 1.207 41 Q HN 0.547 nan 8.270 nan 0.000 0.426 42 Y N 0.836 121.189 120.300 0.088 0.000 2.373 42 Y HA 0.016 4.566 4.550 -0.000 0.000 0.293 42 Y C 1.241 177.164 175.900 0.039 0.000 1.129 42 Y CA 0.933 59.096 58.100 0.104 0.000 1.226 42 Y CB 0.597 39.084 38.460 0.046 0.000 1.000 42 Y HN 0.617 nan 8.280 nan 0.000 0.549 43 G N -1.305 107.496 108.800 0.002 0.000 2.638 43 G HA2 0.575 4.535 3.960 -0.000 0.000 0.302 43 G HA3 0.575 4.535 3.960 -0.000 0.000 0.302 43 G C -0.534 174.064 174.900 -0.503 0.000 1.365 43 G CA -0.068 44.842 45.100 -0.317 0.000 0.987 43 G HN 0.317 nan 8.290 nan 0.000 0.495 44 G N 0.313 108.579 108.800 -0.890 0.000 2.364 44 G HA2 0.530 4.490 3.960 -0.000 0.000 0.286 44 G HA3 0.530 4.490 3.960 -0.000 0.000 0.286 44 G C -1.713 172.938 174.900 -0.414 0.000 1.241 44 G CA -0.788 43.987 45.100 -0.542 0.000 0.887 44 G HN 0.574 nan 8.290 nan 0.000 0.484 45 K N 0.228 120.607 120.400 -0.035 0.000 2.270 45 K HA 0.522 4.842 4.320 -0.000 0.000 0.255 45 K C -0.466 176.293 176.600 0.265 0.000 0.936 45 K CA -0.716 55.613 56.287 0.069 0.000 0.809 45 K CB 2.677 35.185 32.500 0.013 0.000 1.131 45 K HN 0.432 nan 8.250 nan 0.000 0.427 46 I N 2.736 123.409 120.570 0.172 0.000 2.598 46 I HA -0.067 4.103 4.170 -0.000 0.000 0.284 46 I C 0.435 176.504 176.117 -0.079 0.000 1.140 46 I CA -0.482 60.853 61.300 0.058 0.000 1.420 46 I CB 0.215 38.125 38.000 -0.149 0.000 1.387 46 I HN 0.238 nan 8.210 nan 0.000 0.553 47 L N 7.909 129.113 121.223 -0.031 0.000 2.485 47 L HA 0.153 4.493 4.340 -0.000 0.000 0.279 47 L C 0.070 176.498 176.870 -0.738 0.000 1.124 47 L CA 0.787 55.448 54.840 -0.298 0.000 0.888 47 L CB 0.057 42.014 42.059 -0.170 0.000 1.217 47 L HN 0.562 nan 8.230 nan 0.000 0.464 48 T N 5.246 119.264 114.554 -0.893 0.000 2.829 48 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 48 T C -0.594 173.555 174.700 -0.919 0.000 0.990 48 T CA -0.104 61.437 62.100 -0.931 0.000 1.028 48 T CB 0.561 68.891 68.868 -0.897 0.000 0.951 48 T HN 0.137 nan 8.240 nan 0.000 0.460 49 F N 1.779 121.646 119.950 -0.138 0.000 2.347 49 F HA 0.607 5.134 4.527 -0.000 0.000 0.366 49 F C 0.902 176.743 175.800 0.069 0.000 1.107 49 F CA -0.974 56.930 58.000 -0.160 0.000 1.058 49 F CB 0.888 39.570 39.000 -0.530 0.000 1.236 49 F HN 0.734 nan 8.300 nan 0.000 0.456 50 G N 1.919 110.917 108.800 0.331 0.000 2.606 50 G HA2 0.213 4.173 3.960 -0.000 0.000 0.262 50 G HA3 0.213 4.173 3.960 -0.000 0.000 0.262 50 G C 0.813 175.954 174.900 0.401 0.000 1.394 50 G CA -0.600 44.716 45.100 0.360 0.000 1.044 50 G HN 0.562 nan 8.290 nan 0.000 0.553 51 K N -0.502 120.078 120.400 0.300 0.000 2.063 51 K HA -0.102 4.217 4.320 -0.000 0.000 0.208 51 K C 2.644 179.392 176.600 0.247 0.000 1.048 51 K CA 2.235 58.683 56.287 0.268 0.000 0.928 51 K CB -0.300 32.300 32.500 0.166 0.000 0.713 51 K HN 0.559 nan 8.250 nan 0.000 0.442 52 E N 0.399 120.714 120.200 0.192 0.000 2.106 52 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 52 E C 1.845 178.563 176.600 0.197 0.000 0.984 52 E CA 1.271 57.768 56.400 0.163 0.000 0.806 52 E CB -0.782 28.983 29.700 0.109 0.000 0.750 52 E HN 0.567 nan 8.360 nan 0.000 0.458 53 A N -0.131 122.811 122.820 0.203 0.000 1.883 53 A HA 0.070 4.390 4.320 -0.000 0.000 0.217 53 A C 2.184 179.783 177.584 0.024 0.000 1.186 53 A CA 1.641 53.774 52.037 0.160 0.000 0.624 53 A CB -0.621 18.460 19.000 0.134 0.000 0.822 53 A HN 0.470 nan 8.150 nan 0.000 0.444 54 F N -0.055 119.974 119.950 0.133 0.000 2.234 54 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 54 F C 3.063 178.918 175.800 0.091 0.000 1.087 54 F CA 1.528 59.562 58.000 0.057 0.000 1.340 54 F CB -0.655 38.364 39.000 0.032 0.000 1.031 54 F HN 0.317 nan 8.300 nan 0.000 0.500 55 R N 0.752 121.413 120.500 0.269 0.000 2.062 55 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 55 R C 2.113 178.518 176.300 0.176 0.000 1.136 55 R CA 1.759 57.970 56.100 0.185 0.000 0.948 55 R CB -1.659 28.733 30.300 0.152 0.000 0.845 55 R HN 0.383 nan 8.270 nan 0.000 0.430 56 L N -1.081 120.274 121.223 0.219 0.000 2.042 56 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 56 L C 2.731 179.802 176.870 0.336 0.000 1.076 56 L CA 1.772 56.785 54.840 0.287 0.000 0.749 56 L CB -0.501 41.794 42.059 0.392 0.000 0.893 56 L HN 0.519 nan 8.230 nan 0.000 0.432 57 Y N 1.192 121.491 120.300 -0.001 0.000 2.151 57 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 57 Y C 1.704 177.524 175.900 -0.133 0.000 1.166 57 Y CA 1.467 59.321 58.100 -0.410 0.000 1.163 57 Y CB -0.148 37.943 38.460 -0.615 0.000 0.974 57 Y HN 0.241 nan 8.280 nan 0.000 0.511 58 N N 0.261 118.959 118.700 -0.003 0.000 2.546 58 N HA 0.101 4.841 4.740 -0.000 0.000 0.286 58 N C -0.854 174.656 175.510 -0.000 0.000 1.259 58 N CA 0.198 53.211 53.050 -0.062 0.000 0.939 58 N CB 0.431 38.906 38.487 -0.021 0.000 1.243 58 N HN 0.067 nan 8.380 nan 0.000 0.511 59 T N 0.472 115.045 114.554 0.032 0.000 2.792 59 T HA 0.171 4.521 4.350 -0.000 0.000 0.280 59 T C 0.283 175.002 174.700 0.032 0.000 0.990 59 T CA -0.607 61.521 62.100 0.046 0.000 0.960 59 T CB 2.141 71.058 68.868 0.082 0.000 0.939 59 T HN 0.075 nan 8.240 nan 0.000 0.439 60 K N 2.310 122.720 120.400 0.016 0.000 2.412 60 K HA 0.356 4.676 4.320 -0.000 0.000 0.281 60 K C 0.643 177.257 176.600 0.023 0.000 1.027 60 K CA -0.466 55.827 56.287 0.011 0.000 0.989 60 K CB 0.286 32.789 32.500 0.004 0.000 0.935 60 K HN 0.711 nan 8.250 nan 0.000 0.475 61 R N 2.688 123.203 120.500 0.024 0.000 2.586 61 R HA 0.208 4.548 4.340 -0.000 0.000 0.346 61 R C -0.049 176.262 176.300 0.019 0.000 1.044 61 R CA 0.775 56.891 56.100 0.027 0.000 1.004 61 R CB -0.873 29.442 30.300 0.025 0.000 0.968 61 R HN 0.740 nan 8.270 nan 0.000 0.438 68 K N 0.417 120.812 120.400 -0.009 0.000 2.439 68 K HA 0.069 4.389 4.320 -0.000 0.000 0.197 68 K C 0.721 177.311 176.600 -0.017 0.000 1.041 68 K CA 0.467 56.748 56.287 -0.009 0.000 0.970 68 K CB 0.332 32.829 32.500 -0.005 0.000 0.773 68 K HN 0.487 nan 8.250 nan 0.000 0.479 69 R N 0.655 121.137 120.500 -0.029 0.000 2.732 69 R HA 0.424 4.764 4.340 -0.000 0.000 0.278 69 R C -0.506 175.744 176.300 -0.084 0.000 0.976 69 R CA -0.722 55.351 56.100 -0.046 0.000 0.963 69 R CB 1.513 31.789 30.300 -0.040 0.000 1.150 69 R HN -0.107 nan 8.270 nan 0.000 0.478 70 I N 1.947 122.439 120.570 -0.129 0.000 2.500 70 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 70 I C -0.968 174.913 176.117 -0.393 0.000 1.063 70 I CA -0.558 60.581 61.300 -0.268 0.000 1.062 70 I CB 1.683 39.544 38.000 -0.232 0.000 1.223 70 I HN 0.525 nan 8.210 nan 0.000 0.435 71 D N 4.684 124.804 120.400 -0.467 0.000 2.527 71 D HA 0.511 5.151 4.640 -0.000 0.000 0.233 71 D C -0.014 175.962 176.300 -0.539 0.000 1.063 71 D CA -0.182 53.585 54.000 -0.389 0.000 0.880 71 D CB 2.834 43.555 40.800 -0.132 0.000 1.457 71 D HN 0.184 nan 8.370 nan 0.000 0.475 72 F N -0.060 119.974 119.950 0.141 0.000 2.531 72 F HA 0.252 4.779 4.527 -0.000 0.000 0.273 72 F C 1.649 177.584 175.800 0.225 0.000 0.960 72 F CA -0.180 57.915 58.000 0.159 0.000 1.207 72 F CB -0.349 38.709 39.000 0.097 0.000 1.012 72 F HN 0.359 nan 8.300 nan 0.000 0.738 73 G N -0.743 108.338 108.800 0.468 0.000 2.563 73 G HA2 0.432 4.392 3.960 -0.000 0.000 0.283 73 G HA3 0.432 4.392 3.960 -0.000 0.000 0.283 73 G C -1.516 173.473 174.900 0.150 0.000 1.309 73 G CA -0.082 45.125 45.100 0.177 0.000 1.022 73 G HN 0.264 nan 8.290 nan 0.000 0.501 74 Y N -3.113 117.128 120.300 -0.098 0.000 2.655 74 Y HA 0.645 5.195 4.550 -0.000 0.000 0.336 74 Y C -0.514 175.339 175.900 -0.079 0.000 1.154 74 Y CA -1.511 56.554 58.100 -0.058 0.000 1.055 74 Y CB 0.882 39.325 38.460 -0.029 0.000 1.295 74 Y HN 0.470 nan 8.280 nan 0.000 0.465 75 E N 1.390 121.610 120.200 0.034 0.000 2.129 75 E HA 0.401 4.751 4.350 -0.000 0.000 0.283 75 E C -0.120 176.442 176.600 -0.065 0.000 1.080 75 E CA 0.087 56.458 56.400 -0.049 0.000 0.867 75 E CB 0.982 30.701 29.700 0.032 0.000 1.056 75 E HN 0.881 nan 8.360 nan 0.000 0.404 76 G N 3.122 111.784 108.800 -0.229 0.000 3.134 76 G HA2 0.066 4.026 3.960 -0.000 0.000 0.158 76 G HA3 0.066 4.026 3.960 -0.000 0.000 0.158 76 G C -0.116 174.739 174.900 -0.075 0.000 1.334 76 G CA -0.472 44.525 45.100 -0.172 0.000 1.001 76 G HN 0.385 nan 8.290 nan 0.000 0.600 77 D N 1.874 122.227 120.400 -0.079 0.000 2.419 77 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 77 D C -1.820 174.457 176.300 -0.039 0.000 1.165 77 D CA -0.362 53.607 54.000 -0.051 0.000 0.882 77 D CB 0.970 41.734 40.800 -0.059 0.000 1.201 77 D HN -0.001 nan 8.370 nan 0.000 0.443 78 P HA 0.105 nan 4.420 nan 0.000 0.274 78 P C -0.866 176.423 177.300 -0.018 0.000 1.237 78 P CA -0.152 62.910 63.100 -0.063 0.000 0.793 78 P CB 0.350 32.000 31.700 -0.084 0.000 0.977 79 Y N -2.004 118.255 120.300 -0.068 0.000 2.602 79 Y HA 0.775 5.325 4.550 -0.000 0.000 0.342 79 Y C -0.891 174.992 175.900 -0.029 0.000 1.029 79 Y CA -1.434 56.614 58.100 -0.087 0.000 1.080 79 Y CB 1.343 39.706 38.460 -0.162 0.000 1.284 79 Y HN 0.369 nan 8.280 nan 0.000 0.485 80 S N 2.726 118.528 115.700 0.170 0.000 2.720 80 S HA 0.551 5.021 4.470 -0.000 0.000 0.278 80 S C -1.479 173.246 174.600 0.208 0.000 1.172 80 S CA -0.622 57.642 58.200 0.107 0.000 1.019 80 S CB 0.103 63.322 63.200 0.031 0.000 1.049 80 S HN 0.699 nan 8.310 nan 0.000 0.483 81 I N 4.776 125.509 120.570 0.272 0.000 2.337 81 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 81 I C -0.219 176.069 176.117 0.283 0.000 1.046 81 I CA -0.689 60.743 61.300 0.220 0.000 1.324 81 I CB 1.421 39.470 38.000 0.081 0.000 1.409 81 I HN 0.326 nan 8.210 nan 0.000 0.494 82 V N 9.032 129.061 119.914 0.192 0.000 2.408 82 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 82 V C -2.033 174.178 176.094 0.195 0.000 1.047 82 V CA -1.717 60.680 62.300 0.161 0.000 0.937 82 V CB 0.600 32.477 31.823 0.090 0.000 0.999 82 V HN 0.588 nan 8.190 nan 0.000 0.472 83 P HA 0.121 nan 4.420 nan 0.000 0.262 83 P C -0.043 177.329 177.300 0.120 0.000 1.199 83 P CA 0.433 63.643 63.100 0.184 0.000 0.763 83 P CB 0.357 32.078 31.700 0.035 0.000 0.790 84 S N 1.539 117.319 115.700 0.133 0.000 2.665 84 S HA 0.421 4.891 4.470 -0.000 0.000 0.235 84 S C 0.245 174.893 174.600 0.080 0.000 1.084 84 S CA -0.452 57.801 58.200 0.090 0.000 1.151 84 S CB 0.359 63.610 63.200 0.086 0.000 1.151 84 S HN 0.568 nan 8.310 nan 0.000 0.461 85 A N 1.661 124.529 122.820 0.080 0.000 2.498 85 A HA 0.621 4.941 4.320 -0.000 0.000 0.239 85 A C 0.029 177.642 177.584 0.048 0.000 1.068 85 A CA 0.236 52.310 52.037 0.063 0.000 0.766 85 A CB 0.168 19.206 19.000 0.063 0.000 1.003 85 A HN 0.611 nan 8.150 nan 0.000 0.497 86 L N 0.936 122.182 121.223 0.040 0.000 2.271 86 L HA 0.558 4.898 4.340 -0.000 0.000 0.265 86 L C 0.116 177.012 176.870 0.043 0.000 1.013 86 L CA -0.598 54.263 54.840 0.034 0.000 0.820 86 L CB 1.719 43.789 42.059 0.020 0.000 1.352 86 L HN 0.737 nan 8.230 nan 0.000 0.443 87 E N 0.622 120.846 120.200 0.040 0.000 2.185 87 E HA 0.500 4.850 4.350 -0.000 0.000 0.261 87 E C -0.999 175.625 176.600 0.040 0.000 0.879 87 E CA -0.648 55.781 56.400 0.049 0.000 0.756 87 E CB 2.103 31.830 29.700 0.044 0.000 1.152 87 E HN 0.605 nan 8.360 nan 0.000 0.416 88 A N 3.825 126.686 122.820 0.068 0.000 2.407 88 A HA 0.335 4.655 4.320 -0.000 0.000 0.248 88 A C -0.103 177.552 177.584 0.119 0.000 1.082 88 A CA -0.013 52.064 52.037 0.066 0.000 0.785 88 A CB 0.490 19.508 19.000 0.030 0.000 1.020 88 A HN 0.549 nan 8.150 nan 0.000 0.489 89 K N 1.820 122.273 120.400 0.089 0.000 2.541 89 K HA 0.541 4.861 4.320 -0.000 0.000 0.250 89 K C -1.939 174.733 176.600 0.120 0.000 0.950 89 K CA -0.462 55.877 56.287 0.086 0.000 0.805 89 K CB 1.830 34.339 32.500 0.015 0.000 1.166 89 K HN 0.393 nan 8.250 nan 0.000 0.430 90 V N 6.794 126.833 119.914 0.208 0.000 2.294 90 V HA 0.361 4.481 4.120 -0.000 0.000 0.272 90 V C -2.093 174.132 176.094 0.218 0.000 1.027 90 V CA -1.813 60.618 62.300 0.218 0.000 0.823 90 V CB 0.905 32.912 31.823 0.307 0.000 1.030 90 V HN 0.771 nan 8.190 nan 0.000 0.457 91 P HA 0.198 nan 4.420 nan 0.000 0.274 91 P C 0.661 178.075 177.300 0.190 0.000 1.231 91 P CA -0.571 62.599 63.100 0.117 0.000 0.790 91 P CB 0.823 32.562 31.700 0.065 0.000 0.951 92 R N 2.405 123.038 120.500 0.223 0.000 2.159 92 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 92 R C 1.236 177.640 176.300 0.174 0.000 1.131 92 R CA 1.348 57.615 56.100 0.279 0.000 0.982 92 R CB -0.789 29.711 30.300 0.333 0.000 0.868 92 R HN 0.371 nan 8.270 nan 0.000 0.453 93 E N 1.502 121.776 120.200 0.124 0.000 2.268 93 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 93 E C 1.048 177.695 176.600 0.079 0.000 0.995 93 E CA 0.530 56.982 56.400 0.087 0.000 0.836 93 E CB -0.244 29.494 29.700 0.064 0.000 0.763 93 E HN 0.435 nan 8.360 nan 0.000 0.491 97 D N 0.554 120.972 120.400 0.030 0.000 2.389 97 D HA 0.400 5.040 4.640 -0.000 0.000 0.256 97 D C -0.060 176.269 176.300 0.048 0.000 1.239 97 D CA 0.086 54.100 54.000 0.024 0.000 0.925 97 D CB 1.870 42.672 40.800 0.003 0.000 1.145 97 D HN 0.336 nan 8.370 nan 0.000 0.542 98 A N 2.266 125.134 122.820 0.079 0.000 2.238 98 A HA -0.005 4.315 4.320 -0.000 0.000 0.208 98 A C 1.860 179.507 177.584 0.104 0.000 1.177 98 A CA 0.894 53.039 52.037 0.180 0.000 0.804 98 A CB -0.211 18.919 19.000 0.216 0.000 0.823 98 A HN 0.485 nan 8.150 nan 0.000 0.482 99 S N -0.761 114.931 115.700 -0.015 0.000 2.481 99 S HA 0.003 4.473 4.470 -0.000 0.000 0.231 99 S C 0.805 175.459 174.600 0.089 0.000 0.996 99 S CA 0.165 58.323 58.200 -0.070 0.000 0.942 99 S CB -0.097 63.048 63.200 -0.091 0.000 0.768 99 S HN 0.499 nan 8.310 nan 0.000 0.520 100 Q N 1.373 121.208 119.800 0.058 0.000 2.226 100 Q HA 0.494 4.834 4.340 -0.000 0.000 0.256 100 Q C -0.372 175.406 176.000 -0.370 0.000 0.962 100 Q CA -0.670 55.092 55.803 -0.068 0.000 0.887 100 Q CB 1.749 30.435 28.738 -0.087 0.000 1.282 100 Q HN 0.149 nan 8.270 nan 0.000 0.449 101 V N 3.406 122.953 119.914 -0.611 0.000 2.694 101 V HA 0.022 4.142 4.120 -0.000 0.000 0.306 101 V C -1.878 173.803 176.094 -0.688 0.000 1.054 101 V CA -0.769 60.871 62.300 -1.099 0.000 1.161 101 V CB -0.226 31.220 31.823 -0.629 0.000 0.916 101 V HN 0.641 nan 8.190 nan 0.000 0.490 102 P HA 0.213 nan 4.420 nan 0.000 0.269 102 P C 0.336 177.547 177.300 -0.149 0.000 1.215 102 P CA 0.092 63.020 63.100 -0.287 0.000 0.780 102 P CB 0.398 32.026 31.700 -0.121 0.000 0.898 103 G N 0.915 109.656 108.800 -0.099 0.000 2.636 103 G HA2 0.071 4.031 3.960 -0.000 0.000 0.246 103 G HA3 0.071 4.031 3.960 -0.000 0.000 0.246 103 G C 0.960 175.818 174.900 -0.071 0.000 1.216 103 G CA -0.400 44.655 45.100 -0.075 0.000 0.854 103 G HN 0.364 nan 8.290 nan 0.000 0.572 104 I N 1.017 121.543 120.570 -0.073 0.000 2.335 104 I HA -0.149 4.021 4.170 -0.000 0.000 0.251 104 I C 2.454 178.481 176.117 -0.149 0.000 1.129 104 I CA 1.667 62.906 61.300 -0.102 0.000 1.402 104 I CB -0.274 37.678 38.000 -0.080 0.000 1.069 104 I HN 0.688 nan 8.210 nan 0.000 0.424 105 D N 0.085 120.417 120.400 -0.113 0.000 2.097 105 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 105 D C 2.161 178.391 176.300 -0.116 0.000 0.984 105 D CA 1.381 55.313 54.000 -0.113 0.000 0.826 105 D CB -0.970 39.790 40.800 -0.067 0.000 0.973 105 D HN 0.303 nan 8.370 nan 0.000 0.460 106 L N 0.403 121.573 121.223 -0.088 0.000 2.046 106 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 106 L C 2.678 179.468 176.870 -0.133 0.000 1.077 106 L CA 1.522 56.321 54.840 -0.068 0.000 0.747 106 L CB -0.777 41.270 42.059 -0.020 0.000 0.896 106 L HN 0.245 nan 8.230 nan 0.000 0.432 107 G N -0.560 108.114 108.800 -0.211 0.000 2.421 107 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 107 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 107 G C 1.762 176.361 174.900 -0.502 0.000 1.171 107 G CA 0.799 45.583 45.100 -0.526 0.000 0.775 107 G HN 0.470 nan 8.290 nan 0.000 0.543 108 A N 0.760 123.353 122.820 -0.379 0.000 1.902 108 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 108 A C 2.441 179.899 177.584 -0.211 0.000 1.181 108 A CA 1.690 53.477 52.037 -0.416 0.000 0.623 108 A CB -0.411 18.182 19.000 -0.678 0.000 0.818 108 A HN 0.354 nan 8.150 nan 0.000 0.443 109 R N 0.029 120.440 120.500 -0.149 0.000 2.096 109 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 109 R C 2.672 178.944 176.300 -0.047 0.000 1.127 109 R CA 1.646 57.716 56.100 -0.050 0.000 0.968 109 R CB -0.388 29.893 30.300 -0.031 0.000 0.861 109 R HN 0.746 nan 8.270 nan 0.000 0.440 110 S N 0.218 115.859 115.700 -0.099 0.000 2.383 110 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 110 S C 2.116 176.665 174.600 -0.085 0.000 1.026 110 S CA 1.191 59.344 58.200 -0.077 0.000 0.981 110 S CB -0.415 62.740 63.200 -0.075 0.000 0.818 110 S HN 0.059 nan 8.310 nan 0.000 0.472 111 V N 3.171 123.000 119.914 -0.142 0.000 2.358 111 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 111 V C 2.520 178.565 176.094 -0.081 0.000 1.047 111 V CA 1.930 64.165 62.300 -0.108 0.000 1.035 111 V CB -1.130 30.624 31.823 -0.115 0.000 0.658 111 V HN 0.479 nan 8.190 nan 0.000 0.452 112 N N 0.276 118.972 118.700 -0.007 0.000 2.137 112 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 112 N C 1.878 177.388 175.510 0.001 0.000 1.017 112 N CA 2.007 55.085 53.050 0.047 0.000 0.859 112 N CB -0.658 37.965 38.487 0.227 0.000 1.002 112 N HN 0.470 nan 8.380 nan 0.000 0.428 113 T N 0.416 114.973 114.554 0.004 0.000 2.746 113 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 113 T C 2.099 176.786 174.700 -0.020 0.000 1.039 113 T CA 0.868 62.974 62.100 0.010 0.000 1.142 113 T CB -0.222 68.653 68.868 0.012 0.000 0.866 113 T HN 0.007 nan 8.240 nan 0.000 0.444 114 V N 1.198 121.080 119.914 -0.053 0.000 2.488 114 V HA 0.014 4.134 4.120 -0.000 0.000 0.246 114 V C 2.417 178.444 176.094 -0.111 0.000 1.046 114 V CA 1.093 63.358 62.300 -0.058 0.000 1.053 114 V CB -0.536 31.262 31.823 -0.043 0.000 0.679 114 V HN 0.436 nan 8.190 nan 0.000 0.458 115 L N -0.262 120.816 121.223 -0.241 0.000 2.131 115 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 115 L C 2.686 179.374 176.870 -0.304 0.000 1.092 115 L CA 1.566 56.147 54.840 -0.433 0.000 0.759 115 L CB -0.566 40.907 42.059 -0.978 0.000 0.903 115 L HN 0.281 nan 8.230 nan 0.000 0.435 116 R N 0.175 120.597 120.500 -0.131 0.000 2.075 116 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 116 R C 1.307 177.646 176.300 0.064 0.000 1.126 116 R CA 0.574 56.730 56.100 0.092 0.000 0.963 116 R CB 0.160 30.550 30.300 0.150 0.000 0.858 116 R HN 0.072 nan 8.270 nan 0.000 0.435 120 L N 1.070 122.379 121.223 0.142 0.000 2.056 120 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 120 L C 2.739 179.674 176.870 0.109 0.000 1.078 120 L CA 2.449 57.364 54.840 0.124 0.000 0.749 120 L CB -0.376 41.737 42.059 0.090 0.000 0.901 120 L HN 0.551 nan 8.230 nan 0.000 0.433 121 A N -1.766 121.109 122.820 0.092 0.000 1.898 121 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 121 A C 2.359 179.997 177.584 0.089 0.000 1.181 121 A CA 1.654 53.733 52.037 0.070 0.000 0.620 121 A CB -0.958 18.073 19.000 0.051 0.000 0.819 121 A HN 0.631 nan 8.150 nan 0.000 0.442 122 H N -0.331 118.763 119.070 0.041 0.000 2.321 122 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 122 H C 2.104 177.448 175.328 0.026 0.000 1.087 122 H CA 2.181 58.245 56.048 0.027 0.000 1.319 122 H CB -0.039 29.756 29.762 0.055 0.000 1.379 122 H HN 0.519 nan 8.280 nan 0.000 0.501 123 E N 0.022 120.299 120.200 0.129 0.000 2.058 123 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 123 E C 2.465 178.981 176.600 -0.140 0.000 0.997 123 E CA 1.598 58.061 56.400 0.104 0.000 0.801 123 E CB -0.626 29.203 29.700 0.215 0.000 0.746 123 E HN 0.545 nan 8.360 nan 0.000 0.450 124 H N -0.004 118.949 119.070 -0.195 0.000 2.321 124 H HA -0.096 4.460 4.556 -0.000 0.000 0.300 124 H C 1.755 176.888 175.328 -0.324 0.000 1.087 124 H CA 1.724 57.606 56.048 -0.277 0.000 1.319 124 H CB 0.277 29.940 29.762 -0.166 0.000 1.379 124 H HN 0.179 nan 8.280 nan 0.000 0.501 125 E N 0.213 120.281 120.200 -0.221 0.000 2.118 125 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 125 E C 2.624 178.929 176.600 -0.492 0.000 0.992 125 E CA 0.807 57.018 56.400 -0.316 0.000 0.804 125 E CB -0.472 29.075 29.700 -0.255 0.000 0.741 125 E HN 0.487 nan 8.360 nan 0.000 0.458 126 C N 0.529 119.491 119.300 -0.563 0.000 2.453 126 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 126 C C 2.863 177.625 174.990 -0.380 0.000 1.262 126 C CA 0.852 59.534 59.018 -0.559 0.000 1.718 126 C CB -1.025 26.585 27.740 -0.215 0.000 2.031 126 C HN 0.491 nan 8.230 nan 0.000 0.480 127 A N -0.229 122.144 122.820 -0.745 0.000 1.933 127 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 127 A C 2.111 179.394 177.584 -0.503 0.000 1.175 127 A CA 1.467 52.919 52.037 -0.974 0.000 0.628 127 A CB -0.507 17.567 19.000 -1.544 0.000 0.814 127 A HN 0.605 nan 8.150 nan 0.000 0.444 128 Q N -0.226 119.262 119.800 -0.519 0.000 2.234 128 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 128 Q C 1.985 177.877 176.000 -0.180 0.000 0.980 128 Q CA 1.243 56.835 55.803 -0.351 0.000 0.869 128 Q CB -0.389 28.135 28.738 -0.358 0.000 0.912 128 Q HN 0.799 nan 8.270 nan 0.000 0.436 129 I N -0.511 119.961 120.570 -0.164 0.000 2.364 129 I HA -0.107 4.062 4.170 -0.000 0.000 0.241 129 I C 2.166 178.395 176.117 0.187 0.000 1.082 129 I CA 0.762 62.045 61.300 -0.028 0.000 1.401 129 I CB -0.464 37.466 38.000 -0.117 0.000 1.126 129 I HN 0.023 nan 8.210 nan 0.000 0.429 130 A N 1.038 124.035 122.820 0.294 0.000 1.940 130 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 130 A C 2.049 179.862 177.584 0.382 0.000 1.176 130 A CA 1.425 53.700 52.037 0.398 0.000 0.631 130 A CB -0.740 18.320 19.000 0.100 0.000 0.814 130 A HN 0.449 nan 8.150 nan 0.000 0.446 131 L N -0.120 121.227 121.223 0.207 0.000 2.653 131 L HA 0.130 4.470 4.340 -0.000 0.000 0.231 131 L C -0.043 176.925 176.870 0.165 0.000 1.153 131 L CA -0.280 54.667 54.840 0.179 0.000 0.933 131 L CB -0.115 41.986 42.059 0.071 0.000 1.175 131 L HN 0.195 nan 8.230 nan 0.000 0.473 132 D N 1.792 122.323 120.400 0.218 0.000 2.339 132 D HA 0.122 4.762 4.640 -0.000 0.000 0.241 132 D C -1.408 175.061 176.300 0.282 0.000 1.183 132 D CA -2.212 51.887 54.000 0.165 0.000 0.859 132 D CB 1.582 42.435 40.800 0.088 0.000 1.067 132 D HN -0.071 nan 8.370 nan 0.000 0.484 133 P HA -0.079 nan 4.420 nan 0.000 0.223 133 P C 0.968 178.402 177.300 0.224 0.000 1.151 133 P CA 0.483 63.726 63.100 0.237 0.000 0.787 133 P CB 0.184 31.941 31.700 0.094 0.000 0.788 134 A N 0.586 123.486 122.820 0.133 0.000 2.125 134 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 134 A C 2.093 179.709 177.584 0.052 0.000 1.156 134 A CA 1.187 53.271 52.037 0.077 0.000 0.671 134 A CB -0.801 18.223 19.000 0.041 0.000 0.794 134 A HN 0.097 nan 8.150 nan 0.000 0.459 135 K N -1.266 119.160 120.400 0.044 0.000 2.365 135 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 135 K C -0.597 175.833 176.600 -0.284 0.000 1.042 135 K CA 0.348 56.549 56.287 -0.145 0.000 0.987 135 K CB -0.008 32.339 32.500 -0.256 0.000 0.779 135 K HN 0.611 nan 8.250 nan 0.000 0.484 136 Y N 1.496 121.837 120.300 0.069 0.000 2.457 136 Y HA 0.114 4.664 4.550 -0.000 0.000 0.333 136 Y C 0.701 176.624 175.900 0.038 0.000 1.119 136 Y CA -1.719 56.417 58.100 0.060 0.000 1.143 136 Y CB 0.759 39.255 38.460 0.059 0.000 1.230 136 Y HN 0.054 nan 8.280 nan 0.000 0.469 137 N N 0.429 119.242 118.700 0.188 0.000 2.408 137 N HA 0.288 5.028 4.740 -0.000 0.000 0.260 137 N C 0.700 176.298 175.510 0.148 0.000 1.242 137 N CA -0.013 53.120 53.050 0.140 0.000 0.959 137 N CB 0.706 39.260 38.487 0.112 0.000 1.201 137 N HN 0.727 nan 8.380 nan 0.000 0.511 138 A N 0.025 122.903 122.820 0.096 0.000 1.978 138 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 138 A C 1.241 178.844 177.584 0.032 0.000 1.170 138 A CA 1.680 53.748 52.037 0.051 0.000 0.636 138 A CB -0.741 18.284 19.000 0.042 0.000 0.810 138 A HN 0.767 nan 8.150 nan 0.000 0.448 139 D N -1.104 119.350 120.400 0.091 0.000 2.348 139 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 139 D C 0.687 176.942 176.300 -0.076 0.000 0.970 139 D CA 0.762 54.794 54.000 0.054 0.000 0.889 139 D CB -0.249 40.625 40.800 0.124 0.000 0.912 139 D HN 0.652 nan 8.370 nan 0.000 0.524 140 H N 0.022 119.021 119.070 -0.118 0.000 2.512 140 H HA 0.184 4.740 4.556 -0.000 0.000 0.276 140 H C 0.109 174.877 175.328 -0.935 0.000 1.126 140 H CA -0.014 55.839 56.048 -0.324 0.000 1.060 140 H CB 0.819 30.629 29.762 0.081 0.000 1.646 140 H HN 0.192 nan 8.280 nan 0.000 0.571 141 K N -0.660 119.268 120.400 -0.787 0.000 2.575 141 K HA 0.563 4.883 4.320 -0.000 0.000 0.279 141 K C -1.845 174.507 176.600 -0.413 0.000 0.969 141 K CA -0.848 55.006 56.287 -0.721 0.000 0.868 141 K CB 2.742 35.031 32.500 -0.351 0.000 1.457 141 K HN -0.063 nan 8.250 nan 0.000 0.426 142 V N 0.565 120.318 119.914 -0.269 0.000 3.049 142 V HA 0.535 4.655 4.120 -0.000 0.000 0.309 142 V C -1.735 174.316 176.094 -0.073 0.000 1.148 142 V CA -0.736 61.508 62.300 -0.093 0.000 0.990 142 V CB 2.323 34.152 31.823 0.009 0.000 1.039 142 V HN 0.846 nan 8.190 nan 0.000 0.430 143 K N 5.340 125.717 120.400 -0.038 0.000 2.425 143 K HA 0.590 4.910 4.320 -0.000 0.000 0.259 143 K C -1.291 175.304 176.600 -0.009 0.000 0.978 143 K CA -0.572 55.697 56.287 -0.030 0.000 0.883 143 K CB 1.188 33.675 32.500 -0.021 0.000 1.110 143 K HN 0.698 nan 8.250 nan 0.000 0.436 144 L N 4.641 125.856 121.223 -0.013 0.000 2.319 144 L HA 0.328 4.668 4.340 -0.000 0.000 0.280 144 L C -0.428 176.454 176.870 0.021 0.000 1.099 144 L CA -0.750 54.102 54.840 0.019 0.000 0.828 144 L CB 1.229 43.302 42.059 0.024 0.000 1.150 144 L HN 0.322 nan 8.230 nan 0.000 0.442 145 V N 2.720 122.656 119.914 0.036 0.000 2.680 145 V HA 0.702 4.822 4.120 -0.000 0.000 0.309 145 V C 0.838 176.958 176.094 0.044 0.000 1.052 145 V CA 0.184 62.503 62.300 0.032 0.000 0.908 145 V CB 1.296 33.133 31.823 0.024 0.000 1.001 145 V HN 1.040 nan 8.190 nan 0.000 0.431 146 G N 3.910 112.733 108.800 0.039 0.000 2.660 146 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.321 146 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.321 146 G C 1.249 176.184 174.900 0.058 0.000 1.246 146 G CA 1.217 46.342 45.100 0.041 0.000 1.000 146 G HN 1.663 nan 8.290 nan 0.000 0.550 147 S N 0.870 116.604 115.700 0.056 0.000 2.607 147 S HA 0.447 4.917 4.470 -0.000 0.000 0.224 147 S C 2.301 176.961 174.600 0.099 0.000 0.969 147 S CA 1.197 59.437 58.200 0.067 0.000 0.927 147 S CB 0.025 63.254 63.200 0.047 0.000 0.772 147 S HN 1.891 nan 8.310 nan 0.000 0.533 148 A N 1.548 124.432 122.820 0.106 0.000 2.067 148 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 148 A C 1.306 179.035 177.584 0.241 0.000 1.156 148 A CA -0.135 51.989 52.037 0.146 0.000 0.683 148 A CB -0.263 18.804 19.000 0.111 0.000 0.808 148 A HN 0.553 nan 8.150 nan 0.000 0.455 149 R N -0.960 119.660 120.500 0.200 0.000 2.590 149 R HA 0.008 4.348 4.340 -0.000 0.000 0.274 149 R C 0.087 176.632 176.300 0.408 0.000 1.061 149 R CA -0.386 55.855 56.100 0.236 0.000 1.081 149 R CB 0.190 30.562 30.300 0.120 0.000 0.984 149 R HN 0.551 nan 8.270 nan 0.000 0.448 150 W N 0.907 122.271 121.300 0.107 0.000 2.611 150 W HA -0.083 4.577 4.660 -0.000 0.000 0.251 150 W C 2.021 178.669 176.519 0.216 0.000 1.265 150 W CA 1.030 58.485 57.345 0.183 0.000 1.295 150 W CB -0.904 28.643 29.460 0.145 0.000 1.129 150 W HN 0.665 nan 8.180 nan 0.000 0.630 151 T N -3.674 111.081 114.554 0.336 0.000 3.035 151 T HA -0.000 4.350 4.350 -0.000 0.000 0.268 151 T C 1.122 175.890 174.700 0.114 0.000 1.109 151 T CA 0.630 62.848 62.100 0.197 0.000 1.119 151 T CB -0.104 68.837 68.868 0.120 0.000 0.900 151 T HN -0.061 nan 8.240 nan 0.000 0.503 152 S N 2.581 118.357 115.700 0.126 0.000 2.537 152 S HA 0.339 4.809 4.470 -0.000 0.000 0.275 152 S C -1.498 173.071 174.600 -0.051 0.000 1.272 152 S CA -1.778 56.449 58.200 0.045 0.000 1.050 152 S CB 1.385 64.628 63.200 0.071 0.000 0.961 152 S HN 0.085 nan 8.310 nan 0.000 0.496 153 P HA -0.001 nan 4.420 nan 0.000 0.226 153 P C 0.235 177.451 177.300 -0.140 0.000 1.153 153 P CA 0.798 63.735 63.100 -0.272 0.000 0.777 153 P CB 0.074 31.678 31.700 -0.159 0.000 0.794 154 D N -0.054 120.327 120.400 -0.031 0.000 2.355 154 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 154 D C 1.116 177.460 176.300 0.074 0.000 1.004 154 D CA 0.443 54.456 54.000 0.021 0.000 0.880 154 D CB 0.170 40.983 40.800 0.022 0.000 0.911 154 D HN 0.300 nan 8.370 nan 0.000 0.528 155 S N 0.370 116.152 115.700 0.136 0.000 2.624 155 S HA 0.197 4.667 4.470 -0.000 0.000 0.263 155 S C 0.008 174.696 174.600 0.146 0.000 1.287 155 S CA -0.565 57.746 58.200 0.185 0.000 0.990 155 S CB 2.070 65.438 63.200 0.280 0.000 0.950 155 S HN -0.101 nan 8.310 nan 0.000 0.561 156 D N 0.260 120.647 120.400 -0.021 0.000 2.517 156 D HA 0.395 5.035 4.640 -0.000 0.000 0.263 156 D C -2.197 173.887 176.300 -0.359 0.000 1.233 156 D CA -2.090 51.820 54.000 -0.150 0.000 0.849 156 D CB 1.120 41.884 40.800 -0.060 0.000 1.261 156 D HN 0.133 nan 8.370 nan 0.000 0.516 157 P HA -0.124 nan 4.420 nan 0.000 0.216 157 P C 1.337 178.220 177.300 -0.695 0.000 1.153 157 P CA 1.312 63.626 63.100 -1.309 0.000 0.858 157 P CB 0.345 30.963 31.700 -1.805 0.000 0.789 158 T N -0.346 114.005 114.554 -0.338 0.000 2.746 158 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 158 T C 1.789 176.358 174.700 -0.219 0.000 1.039 158 T CA 1.680 63.707 62.100 -0.123 0.000 1.142 158 T CB -0.495 68.456 68.868 0.139 0.000 0.866 158 T HN 0.090 nan 8.240 nan 0.000 0.444 159 K N 1.525 121.822 120.400 -0.173 0.000 2.097 159 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 159 K C 1.797 178.306 176.600 -0.151 0.000 1.049 159 K CA 1.371 57.579 56.287 -0.131 0.000 0.933 159 K CB -0.508 31.943 32.500 -0.081 0.000 0.717 159 K HN 0.178 nan 8.250 nan 0.000 0.442 160 D N -0.295 120.018 120.400 -0.145 0.000 2.097 160 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 160 D C 1.892 178.063 176.300 -0.216 0.000 0.989 160 D CA 1.384 55.342 54.000 -0.070 0.000 0.827 160 D CB -0.169 40.733 40.800 0.170 0.000 0.966 160 D HN 0.054 nan 8.370 nan 0.000 0.456 161 V N 1.646 121.340 119.914 -0.367 0.000 2.427 161 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 161 V C 2.345 178.171 176.094 -0.446 0.000 1.051 161 V CA 1.332 63.311 62.300 -0.535 0.000 1.048 161 V CB -0.283 30.912 31.823 -1.046 0.000 0.666 161 V HN 0.100 nan 8.190 nan 0.000 0.456 162 E N 0.201 120.196 120.200 -0.342 0.000 2.106 162 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 162 E C 2.357 178.800 176.600 -0.262 0.000 0.984 162 E CA 1.691 57.946 56.400 -0.243 0.000 0.806 162 E CB -0.575 29.031 29.700 -0.156 0.000 0.750 162 E HN 0.584 nan 8.360 nan 0.000 0.458 163 T N 1.413 115.805 114.554 -0.270 0.000 2.788 163 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 163 T C 1.951 176.345 174.700 -0.510 0.000 1.044 163 T CA 1.424 63.359 62.100 -0.275 0.000 1.139 163 T CB -0.183 68.581 68.868 -0.173 0.000 0.867 163 T HN 0.261 nan 8.240 nan 0.000 0.454 164 A N 1.973 124.309 122.820 -0.806 0.000 1.858 164 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 164 A C 2.268 179.393 177.584 -0.764 0.000 1.190 164 A CA 1.683 52.870 52.037 -1.417 0.000 0.617 164 A CB -0.508 17.773 19.000 -1.197 0.000 0.827 164 A HN 0.454 nan 8.150 nan 0.000 0.443 165 K N -0.623 119.484 120.400 -0.488 0.000 2.044 165 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 165 K C 2.224 178.676 176.600 -0.246 0.000 1.049 165 K CA 1.669 57.770 56.287 -0.309 0.000 0.927 165 K CB -0.220 32.145 32.500 -0.224 0.000 0.713 165 K HN 0.477 nan 8.250 nan 0.000 0.443 166 E N 0.387 120.444 120.200 -0.239 0.000 2.072 166 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 166 E C 1.963 178.464 176.600 -0.166 0.000 0.985 166 E CA 0.964 57.262 56.400 -0.169 0.000 0.801 166 E CB -0.281 29.334 29.700 -0.141 0.000 0.750 166 E HN 0.468 nan 8.360 nan 0.000 0.452 167 A N 0.492 123.173 122.820 -0.231 0.000 1.883 167 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 167 A C 2.355 179.830 177.584 -0.182 0.000 1.186 167 A CA 1.812 53.707 52.037 -0.238 0.000 0.624 167 A CB -0.657 18.170 19.000 -0.287 0.000 0.822 167 A HN 0.540 nan 8.150 nan 0.000 0.444 168 I N -0.503 119.979 120.570 -0.146 0.000 2.163 168 I HA -0.236 3.933 4.170 -0.000 0.000 0.240 168 I C 3.020 179.096 176.117 -0.068 0.000 1.081 168 I CA 1.006 62.297 61.300 -0.016 0.000 1.353 168 I CB -0.473 37.488 38.000 -0.066 0.000 1.054 168 I HN 0.353 nan 8.210 nan 0.000 0.407 169 A N 0.585 123.343 122.820 -0.102 0.000 1.948 169 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 169 A C 1.888 179.429 177.584 -0.071 0.000 1.177 169 A CA 2.340 54.321 52.037 -0.094 0.000 0.636 169 A CB -0.670 18.276 19.000 -0.090 0.000 0.815 169 A HN 0.382 nan 8.150 nan 0.000 0.449 170 D N -0.517 119.850 120.400 -0.055 0.000 2.178 170 D HA -0.035 4.604 4.640 -0.000 0.000 0.202 170 D C 2.221 178.522 176.300 0.002 0.000 0.974 170 D CA 1.457 55.442 54.000 -0.025 0.000 0.841 170 D CB -0.170 40.617 40.800 -0.022 0.000 0.953 170 D HN 0.412 nan 8.370 nan 0.000 0.478 171 S N -0.012 115.699 115.700 0.017 0.000 2.406 171 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 171 S C 1.993 176.568 174.600 -0.041 0.000 1.030 171 S CA 0.437 58.665 58.200 0.047 0.000 0.958 171 S CB 0.247 63.543 63.200 0.159 0.000 0.811 171 S HN 0.473 nan 8.310 nan 0.000 0.489 172 I N -1.981 118.496 120.570 -0.154 0.000 4.227 172 I HA 0.498 4.668 4.170 -0.000 0.000 0.334 172 I C 0.784 176.826 176.117 -0.126 0.000 1.341 172 I CA 0.058 61.192 61.300 -0.277 0.000 1.123 172 I CB -0.080 37.416 38.000 -0.840 0.000 1.097 172 I HN 0.269 nan 8.210 nan 0.000 0.399 176 P HA 0.104 nan 4.420 nan 0.000 0.268 176 P C 0.221 177.528 177.300 0.012 0.000 1.205 176 P CA 0.025 63.126 63.100 0.001 0.000 0.771 176 P CB 0.579 32.190 31.700 -0.149 0.000 0.858 177 N N 0.806 119.513 118.700 0.011 0.000 2.171 177 N HA 0.064 4.804 4.740 -0.000 0.000 0.212 177 N C 0.002 175.495 175.510 -0.028 0.000 1.184 177 N CA -0.061 52.987 53.050 -0.003 0.000 0.888 177 N CB 0.427 38.917 38.487 0.006 0.000 1.038 177 N HN 0.153 nan 8.380 nan 0.000 0.517 178 R N 0.641 121.114 120.500 -0.046 0.000 2.532 178 R HA 0.451 4.791 4.340 -0.000 0.000 0.297 178 R C -1.225 175.071 176.300 -0.008 0.000 0.984 178 R CA -0.645 55.461 56.100 0.010 0.000 0.884 178 R CB 1.972 32.337 30.300 0.108 0.000 1.182 178 R HN 0.190 nan 8.270 nan 0.000 0.442 182 S N 1.143 116.862 115.700 0.031 0.000 2.579 182 S HA 0.227 4.696 4.470 -0.000 0.000 0.275 182 S C 1.046 175.695 174.600 0.081 0.000 1.345 182 S CA -0.339 57.905 58.200 0.074 0.000 1.031 182 S CB 1.706 64.972 63.200 0.110 0.000 0.892 182 S HN 0.824 nan 8.310 nan 0.000 0.529 183 R N 1.617 122.174 120.500 0.095 0.000 2.119 183 R HA -0.182 4.157 4.340 -0.000 0.000 0.246 183 R C 2.032 178.394 176.300 0.104 0.000 1.146 183 R CA 2.024 58.180 56.100 0.093 0.000 0.962 183 R CB -0.336 30.021 30.300 0.096 0.000 0.863 183 R HN 0.781 nan 8.270 nan 0.000 0.442 184 K N -0.556 119.904 120.400 0.100 0.000 2.057 184 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 184 K C 2.084 178.757 176.600 0.121 0.000 1.049 184 K CA 1.365 57.713 56.287 0.102 0.000 0.931 184 K CB -0.123 32.423 32.500 0.077 0.000 0.714 184 K HN 0.250 nan 8.250 nan 0.000 0.440 185 A N 1.258 124.134 122.820 0.092 0.000 1.898 185 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 185 A C 2.070 179.818 177.584 0.272 0.000 1.181 185 A CA 1.109 53.217 52.037 0.118 0.000 0.620 185 A CB -0.473 18.490 19.000 -0.062 0.000 0.819 185 A HN 0.246 nan 8.150 nan 0.000 0.442 186 L N -0.074 121.275 121.223 0.209 0.000 2.046 186 L HA -0.080 4.259 4.340 -0.000 0.000 0.208 186 L C 2.424 179.409 176.870 0.191 0.000 1.077 186 L CA 2.540 57.504 54.840 0.207 0.000 0.747 186 L CB -0.747 41.393 42.059 0.134 0.000 0.896 186 L HN 0.265 nan 8.230 nan 0.000 0.432 187 S N -0.134 115.675 115.700 0.183 0.000 2.383 187 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 187 S C 2.095 176.876 174.600 0.302 0.000 1.030 187 S CA 1.113 59.439 58.200 0.210 0.000 1.002 187 S CB -0.589 62.738 63.200 0.211 0.000 0.829 187 S HN 0.697 nan 8.310 nan 0.000 0.467 188 A N 0.455 123.462 122.820 0.311 0.000 1.902 188 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 188 A C 2.408 180.220 177.584 0.380 0.000 1.181 188 A CA 1.516 53.774 52.037 0.368 0.000 0.623 188 A CB -1.297 17.947 19.000 0.405 0.000 0.818 188 A HN 0.612 nan 8.150 nan 0.000 0.443 189 C N -0.558 118.949 119.300 0.345 0.000 2.413 189 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 189 C C 2.735 177.812 174.990 0.146 0.000 1.265 189 C CA 1.429 60.587 59.018 0.233 0.000 1.752 189 C CB -1.089 26.782 27.740 0.219 0.000 1.998 189 C HN 0.617 nan 8.230 nan 0.000 0.489 190 K N -0.738 119.726 120.400 0.106 0.000 2.057 190 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 190 K C 1.504 178.063 176.600 -0.067 0.000 1.050 190 K CA 1.548 57.816 56.287 -0.032 0.000 0.935 190 K CB -0.255 32.168 32.500 -0.128 0.000 0.715 190 K HN 0.548 nan 8.250 nan 0.000 0.439 191 Y N -0.144 120.212 120.300 0.094 0.000 2.490 191 Y HA 0.010 4.560 4.550 -0.000 0.000 0.281 191 Y C 0.882 176.826 175.900 0.073 0.000 1.174 191 Y CA 0.129 58.271 58.100 0.070 0.000 1.295 191 Y CB -0.065 38.432 38.460 0.062 0.000 1.062 191 Y HN 0.098 nan 8.280 nan 0.000 0.522 192 H N 3.116 122.276 119.070 0.150 0.000 2.803 192 H HA 0.014 4.570 4.556 -0.000 0.000 0.330 192 H C -1.600 173.755 175.328 0.045 0.000 1.057 192 H CA -1.435 54.666 56.048 0.090 0.000 1.458 192 H CB 1.635 31.425 29.762 0.048 0.000 1.470 192 H HN 0.074 nan 8.280 nan 0.000 0.560 193 P HA -0.103 nan 4.420 nan 0.000 0.216 193 P C 1.028 178.395 177.300 0.112 0.000 1.153 193 P CA 1.211 64.320 63.100 0.015 0.000 0.844 193 P CB 0.520 32.181 31.700 -0.066 0.000 0.787 194 K N -0.149 120.414 120.400 0.271 0.000 2.063 194 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 194 K C 2.307 178.959 176.600 0.087 0.000 1.048 194 K CA 1.229 57.627 56.287 0.184 0.000 0.928 194 K CB -0.587 32.032 32.500 0.197 0.000 0.713 194 K HN 0.192 nan 8.250 nan 0.000 0.442 195 L N 0.574 121.860 121.223 0.105 0.000 2.156 195 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 195 L C 2.336 179.194 176.870 -0.021 0.000 1.095 195 L CA 0.688 55.514 54.840 -0.024 0.000 0.770 195 L CB -0.375 41.645 42.059 -0.065 0.000 0.914 195 L HN 0.148 nan 8.230 nan 0.000 0.439 196 I N 0.793 121.376 120.570 0.021 0.000 2.226 196 I HA -0.297 3.872 4.170 -0.000 0.000 0.245 196 I C 3.156 179.263 176.117 -0.016 0.000 1.100 196 I CA 1.653 62.950 61.300 -0.005 0.000 1.374 196 I CB -0.613 37.393 38.000 0.010 0.000 1.057 196 I HN 0.369 nan 8.210 nan 0.000 0.413 197 E N 1.254 121.451 120.200 -0.005 0.000 2.114 197 E HA -0.251 4.098 4.350 -0.000 0.000 0.199 197 E C 1.802 178.384 176.600 -0.031 0.000 1.008 197 E CA 1.889 58.282 56.400 -0.013 0.000 0.810 197 E CB -1.220 28.477 29.700 -0.005 0.000 0.739 197 E HN 0.615 nan 8.360 nan 0.000 0.456 207 I N 3.151 123.670 120.570 -0.086 0.000 2.363 207 I HA 0.720 4.890 4.170 -0.000 0.000 0.292 207 I C 0.808 176.871 176.117 -0.090 0.000 1.075 207 I CA 0.453 61.695 61.300 -0.097 0.000 1.333 207 I CB -0.235 37.709 38.000 -0.093 0.000 1.415 207 I HN 0.805 nan 8.210 nan 0.000 0.502 208 T N 2.774 117.267 114.554 -0.101 0.000 2.940 208 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 208 T C 1.110 175.749 174.700 -0.101 0.000 1.045 208 T CA -0.458 61.592 62.100 -0.083 0.000 1.018 208 T CB 1.467 70.292 68.868 -0.071 0.000 1.151 208 T HN 0.433 nan 8.240 nan 0.000 0.529 209 I N 0.561 121.091 120.570 -0.068 0.000 2.208 209 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 209 I C 0.958 177.025 176.117 -0.083 0.000 1.097 209 I CA 1.299 62.564 61.300 -0.059 0.000 1.363 209 I CB -1.254 36.732 38.000 -0.024 0.000 1.051 209 I HN 0.701 nan 8.210 nan 0.000 0.413 213 K N 1.466 121.763 120.400 -0.173 0.000 2.009 213 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 213 K C 1.969 178.537 176.600 -0.053 0.000 1.049 213 K CA 2.087 58.346 56.287 -0.047 0.000 0.929 213 K CB -0.067 32.410 32.500 -0.037 0.000 0.714 213 K HN 0.366 nan 8.250 nan 0.000 0.440 214 A N 1.067 123.828 122.820 -0.099 0.000 1.898 214 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 214 A C 2.113 179.637 177.584 -0.099 0.000 1.181 214 A CA 1.207 53.194 52.037 -0.084 0.000 0.620 214 A CB -0.611 18.335 19.000 -0.089 0.000 0.819 214 A HN 0.399 nan 8.150 nan 0.000 0.442 215 L N -1.545 119.559 121.223 -0.198 0.000 2.017 215 L HA -0.167 4.172 4.340 -0.000 0.000 0.208 215 L C 2.116 178.938 176.870 -0.079 0.000 1.073 215 L CA 1.475 56.173 54.840 -0.236 0.000 0.745 215 L CB -0.206 41.554 42.059 -0.498 0.000 0.894 215 L HN 0.619 nan 8.230 nan 0.000 0.432 216 W N 0.210 121.466 121.300 -0.073 0.000 3.290 216 W HA 0.169 4.829 4.660 -0.000 0.000 0.287 216 W C 0.530 177.007 176.519 -0.070 0.000 1.288 216 W CA -0.303 56.995 57.345 -0.079 0.000 1.725 216 W CB -0.715 28.697 29.460 -0.080 0.000 1.103 216 W HN 0.243 nan 8.180 nan 0.000 0.670 217 E N 0.260 120.530 120.200 0.118 0.000 2.230 217 E HA -0.170 4.180 4.350 -0.000 0.000 0.206 217 E C -0.327 176.306 176.600 0.055 0.000 1.309 217 E CA 0.462 56.896 56.400 0.056 0.000 0.697 217 E CB -1.749 27.969 29.700 0.031 0.000 1.146 217 E HN 0.056 nan 8.360 nan 0.000 0.363 218 V N -2.399 117.558 119.914 0.073 0.000 2.604 218 V HA 0.294 4.414 4.120 -0.000 0.000 0.305 218 V C 1.272 177.388 176.094 0.036 0.000 1.043 218 V CA -0.367 61.963 62.300 0.051 0.000 0.888 218 V CB 2.026 33.892 31.823 0.072 0.000 0.995 218 V HN 0.289 nan 8.190 nan 0.000 0.429 219 E N 2.671 122.884 120.200 0.022 0.000 2.058 219 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 219 E C 0.650 177.257 176.600 0.012 0.000 0.997 219 E CA 1.831 58.241 56.400 0.015 0.000 0.801 219 E CB 0.325 30.034 29.700 0.015 0.000 0.746 219 E HN 0.889 nan 8.360 nan 0.000 0.450 220 E N -0.249 119.960 120.200 0.015 0.000 2.308 220 E HA 0.363 4.713 4.350 -0.000 0.000 0.275 220 E C -1.406 175.210 176.600 0.027 0.000 0.890 220 E CA -0.494 55.914 56.400 0.013 0.000 0.754 220 E CB 1.434 31.135 29.700 0.001 0.000 1.207 220 E HN 0.093 nan 8.360 nan 0.000 0.426 221 I N 4.429 125.018 120.570 0.031 0.000 2.404 221 I HA 0.359 4.529 4.170 -0.000 0.000 0.293 221 I C -0.202 175.922 176.117 0.012 0.000 0.992 221 I CA -1.113 60.216 61.300 0.048 0.000 1.149 221 I CB 1.612 39.663 38.000 0.084 0.000 1.315 221 I HN 0.307 nan 8.210 nan 0.000 0.446 222 V N 4.817 124.724 119.914 -0.012 0.000 2.628 222 V HA 0.668 4.787 4.120 -0.000 0.000 0.306 222 V C -0.483 175.553 176.094 -0.098 0.000 1.045 222 V CA -0.579 61.682 62.300 -0.066 0.000 0.905 222 V CB 1.837 33.593 31.823 -0.111 0.000 0.997 222 V HN 0.406 nan 8.190 nan 0.000 0.436 223 V N 3.594 123.448 119.914 -0.099 0.000 2.435 223 V HA 0.707 4.827 4.120 -0.000 0.000 0.290 223 V C 1.015 177.003 176.094 -0.176 0.000 1.030 223 V CA 0.137 62.381 62.300 -0.094 0.000 0.881 223 V CB 1.472 33.282 31.823 -0.021 0.000 0.983 223 V HN 1.217 nan 8.190 nan 0.000 0.445 224 G N 1.920 110.570 108.800 -0.250 0.000 2.530 224 G HA2 0.415 4.375 3.960 -0.000 0.000 0.313 224 G HA3 0.415 4.375 3.960 -0.000 0.000 0.313 224 G C 0.759 175.719 174.900 0.100 0.000 0.971 224 G CA 0.404 45.307 45.100 -0.328 0.000 1.237 224 G HN 0.883 nan 8.290 nan 0.000 0.446 225 T N -0.571 114.062 114.554 0.132 0.000 2.990 225 T HA 0.453 4.803 4.350 -0.000 0.000 0.250 225 T C 1.349 176.156 174.700 0.179 0.000 1.041 225 T CA 0.474 62.657 62.100 0.139 0.000 1.010 225 T CB 0.390 69.305 68.868 0.078 0.000 1.003 225 T HN 0.644 nan 8.240 nan 0.000 0.499 226 A N 2.089 125.064 122.820 0.258 0.000 2.498 226 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 226 A C 0.379 178.069 177.584 0.175 0.000 1.068 226 A CA -0.284 51.879 52.037 0.211 0.000 0.766 226 A CB 0.132 19.282 19.000 0.251 0.000 1.003 226 A HN 0.558 nan 8.150 nan 0.000 0.497 227 R N 0.696 121.276 120.500 0.133 0.000 2.892 227 R HA 0.758 5.098 4.340 -0.000 0.000 0.265 227 R C -1.356 175.048 176.300 0.173 0.000 1.025 227 R CA -0.795 55.391 56.100 0.144 0.000 0.982 227 R CB 2.192 32.564 30.300 0.120 0.000 1.185 227 R HN 0.479 nan 8.270 nan 0.000 0.484 228 V N 0.359 120.400 119.914 0.213 0.000 3.114 228 V HA 0.511 4.631 4.120 -0.000 0.000 0.308 228 V C -0.455 175.756 176.094 0.196 0.000 1.168 228 V CA -1.192 61.218 62.300 0.185 0.000 1.015 228 V CB 2.045 33.896 31.823 0.046 0.000 1.050 228 V HN 0.961 nan 8.190 nan 0.000 0.433 229 A N 1.735 124.573 122.820 0.030 0.000 2.462 229 A HA 0.652 4.972 4.320 -0.000 0.000 0.243 229 A C 0.461 177.918 177.584 -0.213 0.000 1.076 229 A CA 0.680 52.516 52.037 -0.336 0.000 0.773 229 A CB 0.152 18.939 19.000 -0.355 0.000 1.010 229 A HN 1.217 nan 8.150 nan 0.000 0.493 230 T N -0.177 114.229 114.554 -0.248 0.000 2.773 230 T HA 0.728 5.077 4.350 -0.000 0.000 0.278 230 T C 0.770 175.390 174.700 -0.134 0.000 1.011 230 T CA -0.103 61.916 62.100 -0.135 0.000 1.014 230 T CB 0.694 69.520 68.868 -0.070 0.000 1.293 230 T HN 1.460 nan 8.240 nan 0.000 0.554 235 S N -1.020 114.590 115.700 -0.150 0.000 2.713 235 S HA 0.916 5.386 4.470 -0.000 0.000 0.283 235 S C -0.908 173.464 174.600 -0.379 0.000 1.161 235 S CA -0.222 57.912 58.200 -0.111 0.000 0.999 235 S CB 1.065 64.224 63.200 -0.069 0.000 1.039 235 S HN 0.399 nan 8.310 nan 0.000 0.548 236 F N -0.641 119.316 119.950 0.011 0.000 2.645 236 F HA 0.653 5.180 4.527 -0.000 0.000 0.310 236 F C 0.465 176.276 175.800 0.018 0.000 1.102 236 F CA -0.682 57.326 58.000 0.014 0.000 0.952 236 F CB 2.122 41.134 39.000 0.020 0.000 1.326 236 F HN 0.703 nan 8.300 nan 0.000 0.456 237 G N 0.405 109.329 108.800 0.207 0.000 2.571 237 G HA2 0.475 4.435 3.960 -0.000 0.000 0.304 237 G HA3 0.475 4.435 3.960 -0.000 0.000 0.304 237 G C -1.909 173.069 174.900 0.130 0.000 1.314 237 G CA -0.689 44.489 45.100 0.131 0.000 0.975 237 G HN 0.401 nan 8.290 nan 0.000 0.485 238 D N 1.205 121.670 120.400 0.107 0.000 2.383 238 D HA 0.107 4.747 4.640 -0.000 0.000 0.252 238 D C 1.741 178.082 176.300 0.069 0.000 1.166 238 D CA -0.287 53.780 54.000 0.112 0.000 0.879 238 D CB 2.117 42.990 40.800 0.121 0.000 1.164 238 D HN -0.001 nan 8.370 nan 0.000 0.462 239 V N 2.330 122.270 119.914 0.044 0.000 2.332 239 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 239 V C 1.240 177.101 176.094 -0.388 0.000 1.055 239 V CA 1.373 63.570 62.300 -0.171 0.000 1.038 239 V CB -0.293 31.372 31.823 -0.265 0.000 0.651 239 V HN 0.671 nan 8.190 nan 0.000 0.450 240 W N -0.132 121.177 121.300 0.015 0.000 3.388 240 W HA 0.537 5.197 4.660 -0.000 0.000 0.324 240 W C 1.511 178.027 176.519 -0.006 0.000 1.250 240 W CA 0.491 57.832 57.345 -0.007 0.000 1.809 240 W CB -0.684 28.776 29.460 -0.001 0.000 1.083 240 W HN 0.382 nan 8.180 nan 0.000 0.685 241 G N 2.572 111.442 108.800 0.117 0.000 2.581 241 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.291 241 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.291 241 G C -1.591 173.358 174.900 0.081 0.000 1.277 241 G CA 0.308 45.452 45.100 0.073 0.000 0.959 241 G HN 0.085 nan 8.290 nan 0.000 0.554 242 P HA 0.271 nan 4.420 nan 0.000 0.263 242 P C -0.447 176.824 177.300 -0.048 0.000 1.448 242 P CA 0.079 63.182 63.100 0.006 0.000 0.983 242 P CB 0.251 31.945 31.700 -0.010 0.000 1.481 243 D N -0.082 120.314 120.400 -0.006 0.000 2.387 243 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 243 D C 0.111 176.364 176.300 -0.079 0.000 1.141 243 D CA -0.420 53.552 54.000 -0.047 0.000 0.987 243 D CB 1.451 42.277 40.800 0.043 0.000 1.116 243 D HN -0.184 nan 8.370 nan 0.000 0.491 244 V N 0.481 120.319 119.914 -0.126 0.000 2.789 244 V HA 0.518 4.638 4.120 -0.000 0.000 0.311 244 V C -1.236 174.896 176.094 0.062 0.000 1.073 244 V CA -0.921 61.318 62.300 -0.101 0.000 0.921 244 V CB 2.364 33.985 31.823 -0.337 0.000 1.009 244 V HN 0.611 nan 8.190 nan 0.000 0.426 245 W N 4.944 126.176 121.300 -0.112 0.000 3.138 245 W HA 0.807 5.467 4.660 -0.000 0.000 0.331 245 W C -2.186 174.256 176.519 -0.128 0.000 1.166 245 W CA -0.521 56.760 57.345 -0.107 0.000 1.212 245 W CB 1.650 31.058 29.460 -0.086 0.000 1.399 245 W HN 0.440 nan 8.180 nan 0.000 0.514 246 L N 4.816 125.457 121.223 -0.969 0.000 2.370 246 L HA 1.023 5.363 4.340 -0.000 0.000 0.266 246 L C 0.285 176.137 176.870 -1.698 0.000 1.002 246 L CA -0.458 53.783 54.840 -0.999 0.000 0.818 246 L CB 2.361 44.076 42.059 -0.573 0.000 1.325 246 L HN 0.631 nan 8.230 nan 0.000 0.418 247 G N 0.077 108.156 108.800 -1.202 0.000 2.576 247 G HA2 0.341 4.301 3.960 -0.000 0.000 0.290 247 G HA3 0.341 4.301 3.960 -0.000 0.000 0.290 247 G C -2.456 172.297 174.900 -0.246 0.000 1.442 247 G CA -0.545 44.072 45.100 -0.806 0.000 0.792 247 G HN 0.322 nan 8.290 nan 0.000 0.491 248 Y N 1.288 121.500 120.300 -0.146 0.000 2.404 248 Y HA 0.611 5.161 4.550 -0.000 0.000 0.344 248 Y C -0.587 175.347 175.900 0.057 0.000 0.970 248 Y CA -0.606 57.469 58.100 -0.041 0.000 1.180 248 Y CB 1.188 39.619 38.460 -0.049 0.000 1.138 248 Y HN 0.312 nan 8.280 nan 0.000 0.510 249 V N 6.007 125.540 119.914 -0.635 0.000 2.487 249 V HA 0.251 4.371 4.120 -0.000 0.000 0.298 249 V C 0.038 175.715 176.094 -0.694 0.000 1.028 249 V CA -1.044 60.971 62.300 -0.475 0.000 0.860 249 V CB 1.558 33.269 31.823 -0.188 0.000 0.991 249 V HN 0.842 nan 8.190 nan 0.000 0.427 250 S N 2.558 117.950 115.700 -0.513 0.000 2.563 250 S HA -0.012 4.458 4.470 -0.000 0.000 0.294 250 S C 0.764 175.292 174.600 -0.121 0.000 1.279 250 S CA -0.139 57.912 58.200 -0.249 0.000 1.069 250 S CB 0.204 63.414 63.200 0.017 0.000 0.828 250 S HN 0.760 nan 8.310 nan 0.000 0.497 251 D N 2.553 122.922 120.400 -0.051 0.000 2.328 251 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 251 D C 0.270 176.595 176.300 0.042 0.000 1.066 251 D CA 0.102 54.100 54.000 -0.003 0.000 0.861 251 D CB -0.318 40.491 40.800 0.015 0.000 0.912 251 D HN 0.488 nan 8.370 nan 0.000 0.521 252 N N 2.314 121.057 118.700 0.071 0.000 2.411 252 N HA -0.047 4.693 4.740 -0.000 0.000 0.261 252 N C -1.420 174.134 175.510 0.072 0.000 1.248 252 N CA -0.787 52.315 53.050 0.086 0.000 0.885 252 N CB 1.410 39.968 38.487 0.118 0.000 1.062 252 N HN -0.007 nan 8.380 nan 0.000 0.471 253 P HA 0.017 nan 4.420 nan 0.000 0.230 253 P C -0.767 176.563 177.300 0.050 0.000 1.158 253 P CA 1.000 64.129 63.100 0.048 0.000 0.769 253 P CB 0.400 32.122 31.700 0.038 0.000 0.807 254 D N 0.762 121.195 120.400 0.055 0.000 2.456 254 D HA 0.266 4.906 4.640 -0.000 0.000 0.287 254 D C -2.516 173.816 176.300 0.055 0.000 1.186 254 D CA -1.425 52.603 54.000 0.046 0.000 0.916 254 D CB 0.809 41.630 40.800 0.035 0.000 1.029 254 D HN 0.142 nan 8.370 nan 0.000 0.498 255 P HA 0.047 nan 4.420 nan 0.000 0.268 255 P C -0.265 177.019 177.300 -0.026 0.000 1.205 255 P CA 0.010 63.182 63.100 0.120 0.000 0.771 255 P CB 0.838 32.673 31.700 0.226 0.000 0.858 256 S N 1.611 117.238 115.700 -0.122 0.000 2.532 256 S HA 0.262 4.732 4.470 -0.000 0.000 0.299 256 S C 0.981 175.209 174.600 -0.620 0.000 1.105 256 S CA -0.748 57.295 58.200 -0.261 0.000 1.018 256 S CB 0.869 64.017 63.200 -0.088 0.000 1.021 256 S HN 0.249 nan 8.310 nan 0.000 0.483 257 V N 2.753 122.253 119.914 -0.690 0.000 2.867 257 V HA -0.003 4.116 4.120 -0.000 0.000 0.260 257 V C 1.384 177.395 176.094 -0.139 0.000 1.099 257 V CA 1.817 63.684 62.300 -0.722 0.000 1.122 257 V CB -0.969 30.407 31.823 -0.745 0.000 0.708 257 V HN 0.888 nan 8.190 nan 0.000 0.490 258 E N 0.799 120.974 120.200 -0.042 0.000 2.478 258 E HA 0.065 4.415 4.350 -0.000 0.000 0.194 258 E C 0.924 177.710 176.600 0.309 0.000 1.045 258 E CA 0.218 56.737 56.400 0.199 0.000 0.868 258 E CB 0.227 29.989 29.700 0.103 0.000 0.885 258 E HN 0.843 nan 8.360 nan 0.000 0.505 259 E N 2.289 122.564 120.200 0.125 0.000 2.167 259 E HA 0.141 4.491 4.350 -0.000 0.000 0.284 259 E C -2.507 173.709 176.600 -0.640 0.000 1.016 259 E CA -2.913 53.423 56.400 -0.106 0.000 0.817 259 E CB 0.836 30.566 29.700 0.050 0.000 1.080 259 E HN -0.244 nan 8.360 nan 0.000 0.397 260 P HA -0.059 nan 4.420 nan 0.000 0.261 260 P C -1.147 175.751 177.300 -0.670 0.000 1.183 260 P CA 0.435 62.340 63.100 -1.992 0.000 0.761 260 P CB 0.834 31.340 31.700 -1.991 0.000 0.785 261 S N 2.717 118.252 115.700 -0.275 0.000 2.587 261 S HA 0.316 4.786 4.470 -0.000 0.000 0.269 261 S C 0.174 174.943 174.600 0.282 0.000 1.154 261 S CA -0.632 57.638 58.200 0.116 0.000 0.824 261 S CB 0.003 63.066 63.200 -0.228 0.000 1.118 261 S HN 0.238 nan 8.310 nan 0.000 0.462 262 F N 2.876 122.891 119.950 0.107 0.000 2.095 262 F HA 0.367 4.894 4.527 -0.000 0.000 0.298 262 F C 0.976 176.778 175.800 0.002 0.000 1.104 262 F CA 2.245 60.317 58.000 0.119 0.000 1.232 262 F CB -0.439 38.635 39.000 0.124 0.000 0.987 262 F HN 0.804 nan 8.300 nan 0.000 0.475 263 G N -2.411 106.191 108.800 -0.329 0.000 2.623 263 G HA2 0.486 4.446 3.960 -0.000 0.000 0.290 263 G HA3 0.486 4.446 3.960 -0.000 0.000 0.290 263 G C -2.359 172.340 174.900 -0.335 0.000 1.437 263 G CA -0.604 44.265 45.100 -0.385 0.000 0.798 263 G HN 0.031 nan 8.290 nan 0.000 0.488 264 Y N -1.158 119.342 120.300 0.335 0.000 2.571 264 Y HA 0.548 5.098 4.550 -0.000 0.000 0.341 264 Y C 0.108 176.255 175.900 0.413 0.000 1.076 264 Y CA -0.734 57.586 58.100 0.367 0.000 1.029 264 Y CB 2.575 41.262 38.460 0.378 0.000 1.308 264 Y HN 0.460 nan 8.280 nan 0.000 0.461 265 T N 2.950 117.831 114.554 0.545 0.000 2.811 265 T HA 0.229 4.579 4.350 -0.000 0.000 0.309 265 T C -0.928 173.972 174.700 0.334 0.000 1.005 265 T CA -0.374 61.952 62.100 0.376 0.000 0.955 265 T CB -0.700 68.407 68.868 0.398 0.000 0.970 265 T HN 0.190 nan 8.240 nan 0.000 0.496 266 Y N 3.280 123.559 120.300 -0.036 0.000 2.605 266 Y HA 0.233 4.783 4.550 -0.000 0.000 0.336 266 Y C 0.758 176.563 175.900 -0.158 0.000 1.111 266 Y CA -0.655 57.331 58.100 -0.189 0.000 1.422 266 Y CB 0.092 38.263 38.460 -0.482 0.000 1.193 266 Y HN 0.551 nan 8.280 nan 0.000 0.526 267 Q N 3.205 122.973 119.800 -0.053 0.000 2.347 267 Q HA 0.455 4.795 4.340 -0.000 0.000 0.271 267 Q C -1.129 174.744 176.000 -0.212 0.000 1.064 267 Q CA -0.948 54.797 55.803 -0.097 0.000 0.800 267 Q CB 1.365 30.085 28.738 -0.030 0.000 1.304 267 Q HN 0.468 nan 8.270 nan 0.000 0.438 268 I N 3.011 123.357 120.570 -0.373 0.000 2.683 268 I HA -0.049 4.121 4.170 -0.000 0.000 0.286 268 I C 0.684 176.597 176.117 -0.340 0.000 1.175 268 I CA 0.679 61.665 61.300 -0.523 0.000 1.429 268 I CB 0.390 37.804 38.000 -0.976 0.000 1.371 268 I HN 0.829 nan 8.210 nan 0.000 0.569 269 E N 4.154 124.240 120.200 -0.190 0.000 2.465 269 E HA 0.185 4.535 4.350 -0.000 0.000 0.260 269 E C 1.099 177.723 176.600 0.040 0.000 0.980 269 E CA 0.938 57.299 56.400 -0.065 0.000 0.927 269 E CB 0.290 29.963 29.700 -0.045 0.000 0.934 269 E HN 0.866 nan 8.360 nan 0.000 0.459 270 G N 3.857 112.707 108.800 0.084 0.000 2.213 270 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 270 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 270 G C -0.010 175.020 174.900 0.218 0.000 0.991 270 G CA 0.152 45.339 45.100 0.144 0.000 0.629 270 G HN 0.757 nan 8.290 nan 0.000 0.517 271 H N 2.289 121.366 119.070 0.012 0.000 2.562 271 H HA 0.349 4.905 4.556 -0.000 0.000 0.352 271 H C -2.011 173.322 175.328 0.008 0.000 1.125 271 H CA -1.109 54.949 56.048 0.016 0.000 1.379 271 H CB 1.459 31.229 29.762 0.014 0.000 1.464 271 H HN 0.200 nan 8.280 nan 0.000 0.563 272 P HA 0.126 nan 4.420 nan 0.000 0.275 272 P C -0.685 176.576 177.300 -0.065 0.000 1.228 272 P CA -0.069 63.031 63.100 0.001 0.000 0.786 272 P CB 1.218 32.909 31.700 -0.015 0.000 0.927 273 L N 2.031 123.142 121.223 -0.186 0.000 2.346 273 L HA 0.537 4.877 4.340 -0.000 0.000 0.274 273 L C -0.187 176.644 176.870 -0.065 0.000 1.007 273 L CA -1.223 53.540 54.840 -0.129 0.000 0.818 273 L CB 2.273 44.207 42.059 -0.208 0.000 1.284 273 L HN 0.087 nan 8.230 nan 0.000 0.424 274 V N 1.792 121.705 119.914 -0.002 0.000 2.495 274 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 274 V C -0.186 175.960 176.094 0.087 0.000 1.031 274 V CA -0.755 61.574 62.300 0.049 0.000 0.871 274 V CB 1.879 33.736 31.823 0.056 0.000 0.988 274 V HN 0.719 nan 8.190 nan 0.000 0.432 275 E N 1.808 122.080 120.200 0.121 0.000 2.283 275 E HA 0.470 4.820 4.350 -0.000 0.000 0.267 275 E C -0.302 176.394 176.600 0.160 0.000 1.045 275 E CA -0.742 55.731 56.400 0.122 0.000 0.884 275 E CB 1.878 31.647 29.700 0.115 0.000 1.106 275 E HN 0.666 nan 8.360 nan 0.000 0.408 276 V N 0.121 120.103 119.914 0.114 0.000 2.901 276 V HA 0.142 4.262 4.120 -0.000 0.000 0.307 276 V C -2.007 174.096 176.094 0.015 0.000 1.084 276 V CA -1.330 61.019 62.300 0.082 0.000 1.184 276 V CB -0.298 31.567 31.823 0.069 0.000 0.941 276 V HN 0.567 nan 8.190 nan 0.000 0.493 277 P HA 0.380 nan 4.420 nan 0.000 0.276 277 P C -1.400 175.960 177.300 0.100 0.000 1.244 277 P CA -0.099 62.773 63.100 -0.380 0.000 0.801 277 P CB 0.803 31.947 31.700 -0.928 0.000 1.006 278 Y N -1.034 119.304 120.300 0.063 0.000 2.499 278 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 278 Y C -0.874 175.037 175.900 0.017 0.000 0.987 278 Y CA -1.686 56.484 58.100 0.116 0.000 1.044 278 Y CB 1.190 39.663 38.460 0.022 0.000 1.245 278 Y HN 0.465 nan 8.280 nan 0.000 0.461 279 W N 5.704 126.852 121.300 -0.253 0.000 2.311 279 W HA 0.287 4.947 4.660 -0.000 0.000 0.310 279 W C -1.243 175.132 176.519 -0.239 0.000 1.274 279 W CA -0.167 56.731 57.345 -0.744 0.000 1.215 279 W CB 1.390 30.164 29.460 -1.143 0.000 1.227 279 W HN 0.812 nan 8.180 nan 0.000 0.523 280 D N 4.908 124.736 120.400 -0.954 0.000 2.412 280 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 280 D C 0.614 176.241 176.300 -1.121 0.000 1.093 280 D CA -0.100 53.496 54.000 -0.674 0.000 0.850 280 D CB 0.707 41.256 40.800 -0.417 0.000 1.046 280 D HN 0.477 nan 8.370 nan 0.000 0.507 281 N N 3.434 121.697 118.700 -0.729 0.000 2.396 281 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 281 N C 1.139 176.489 175.510 -0.265 0.000 1.028 281 N CA 0.718 53.515 53.050 -0.422 0.000 0.893 281 N CB 0.226 38.734 38.487 0.035 0.000 0.967 281 N HN 0.329 nan 8.380 nan 0.000 0.440 282 N N 0.091 118.647 118.700 -0.239 0.000 2.135 282 N HA -0.040 4.700 4.740 -0.000 0.000 0.186 282 N C 1.273 176.674 175.510 -0.182 0.000 1.027 282 N CA 1.301 54.258 53.050 -0.155 0.000 0.849 282 N CB -0.380 38.040 38.487 -0.112 0.000 1.002 282 N HN 0.288 nan 8.380 nan 0.000 0.425 283 A N 0.820 123.486 122.820 -0.257 0.000 2.167 283 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 283 A C 0.393 177.792 177.584 -0.308 0.000 1.151 283 A CA 0.306 52.199 52.037 -0.240 0.000 0.735 283 A CB -0.014 18.846 19.000 -0.234 0.000 0.802 283 A HN 0.116 nan 8.150 nan 0.000 0.467 284 K N 0.296 120.401 120.400 -0.491 0.000 3.278 284 K HA -0.130 4.190 4.320 -0.000 0.000 0.270 284 K C -0.661 175.590 176.600 -0.580 0.000 0.955 284 K CA 1.092 57.043 56.287 -0.559 0.000 0.723 284 K CB -2.276 30.173 32.500 -0.086 0.000 1.382 284 K HN 0.499 nan 8.250 nan 0.000 0.461 285 S N -0.938 114.209 115.700 -0.921 0.000 2.556 285 S HA 0.563 5.033 4.470 -0.000 0.000 0.271 285 S C -0.684 173.578 174.600 -0.563 0.000 1.135 285 S CA -0.978 56.954 58.200 -0.446 0.000 0.858 285 S CB 1.150 64.220 63.200 -0.217 0.000 1.114 285 S HN 0.310 nan 8.310 nan 0.000 0.468 286 W N 2.092 123.355 121.300 -0.062 0.000 2.315 286 W HA 0.582 5.242 4.660 -0.000 0.000 0.316 286 W C -0.395 175.970 176.519 -0.256 0.000 1.211 286 W CA -0.470 56.813 57.345 -0.103 0.000 1.201 286 W CB 0.502 29.974 29.460 0.021 0.000 1.184 286 W HN 0.261 nan 8.180 nan 0.000 0.544 287 I N 4.117 124.470 120.570 -0.363 0.000 2.436 287 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 287 I C -1.136 174.746 176.117 -0.391 0.000 1.010 287 I CA -1.895 59.134 61.300 -0.452 0.000 1.098 287 I CB 0.807 38.224 38.000 -0.973 0.000 1.266 287 I HN 0.317 nan 8.210 nan 0.000 0.434 288 Y N 3.453 123.698 120.300 -0.092 0.000 2.334 288 Y HA 0.578 5.128 4.550 -0.000 0.000 0.336 288 Y C 1.073 176.979 175.900 0.010 0.000 0.960 288 Y CA -0.758 57.337 58.100 -0.008 0.000 1.164 288 Y CB 1.750 40.212 38.460 0.004 0.000 1.155 288 Y HN 0.669 nan 8.280 nan 0.000 0.478 289 G N 2.178 111.086 108.800 0.180 0.000 2.406 289 G HA2 0.454 4.414 3.960 -0.000 0.000 0.251 289 G HA3 0.454 4.414 3.960 -0.000 0.000 0.251 289 G C -1.024 173.935 174.900 0.099 0.000 1.271 289 G CA -0.304 44.877 45.100 0.134 0.000 0.859 289 G HN 0.450 nan 8.290 nan 0.000 0.540 290 V N 1.534 121.482 119.914 0.057 0.000 2.531 290 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 290 V C -0.081 176.009 176.094 -0.007 0.000 1.034 290 V CA -0.729 61.578 62.300 0.012 0.000 0.865 290 V CB 1.875 33.696 31.823 -0.004 0.000 0.995 290 V HN 0.750 nan 8.190 nan 0.000 0.424 291 S N 2.799 118.461 115.700 -0.063 0.000 2.502 291 S HA 0.622 5.092 4.470 -0.000 0.000 0.304 291 S C -0.858 173.692 174.600 -0.083 0.000 1.097 291 S CA -0.459 57.701 58.200 -0.067 0.000 1.045 291 S CB 1.567 64.675 63.200 -0.154 0.000 1.019 291 S HN 0.866 nan 8.310 nan 0.000 0.481 292 D N 2.144 122.613 120.400 0.115 0.000 2.714 292 D HA 0.157 4.797 4.640 -0.000 0.000 0.264 292 D C -1.470 174.983 176.300 0.254 0.000 1.231 292 D CA -0.338 53.790 54.000 0.214 0.000 0.802 292 D CB 0.309 41.154 40.800 0.075 0.000 1.319 292 D HN 0.303 nan 8.370 nan 0.000 0.528 293 D N 1.637 122.277 120.400 0.400 0.000 2.343 293 D HA 0.308 4.948 4.640 -0.000 0.000 0.255 293 D C 0.378 176.689 176.300 0.019 0.000 1.187 293 D CA 0.253 54.359 54.000 0.177 0.000 0.875 293 D CB 0.755 41.672 40.800 0.195 0.000 1.136 293 D HN 0.549 nan 8.370 nan 0.000 0.469 294 N N -0.760 117.971 118.700 0.052 0.000 2.823 294 N HA 0.526 5.266 4.740 -0.000 0.000 0.251 294 N C -1.614 173.932 175.510 0.060 0.000 1.392 294 N CA -0.895 52.179 53.050 0.040 0.000 0.864 294 N CB 2.106 40.641 38.487 0.080 0.000 1.481 294 N HN 0.066 nan 8.380 nan 0.000 0.508 295 T N 0.497 115.074 114.554 0.038 0.000 3.172 295 T HA 0.517 4.867 4.350 -0.000 0.000 0.320 295 T C -3.087 171.559 174.700 -0.091 0.000 1.085 295 T CA -1.271 60.815 62.100 -0.023 0.000 1.052 295 T CB 1.185 70.039 68.868 -0.023 0.000 1.107 295 T HN 0.487 nan 8.240 nan 0.000 0.458 296 P HA 0.496 nan 4.420 nan 0.000 0.268 296 P C -1.450 175.624 177.300 -0.377 0.000 1.205 296 P CA -0.325 62.550 63.100 -0.375 0.000 0.771 296 P CB 0.643 31.801 31.700 -0.904 0.000 0.858 297 A N 3.529 126.207 122.820 -0.237 0.000 2.398 297 A HA 0.500 4.820 4.320 -0.000 0.000 0.301 297 A C -1.034 176.536 177.584 -0.023 0.000 1.041 297 A CA -0.826 51.045 52.037 -0.276 0.000 0.711 297 A CB 0.967 19.524 19.000 -0.739 0.000 1.240 297 A HN 0.574 nan 8.150 nan 0.000 0.420 298 L N 3.209 124.375 121.223 -0.095 0.000 2.283 298 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 298 L C 1.301 178.030 176.870 -0.236 0.000 1.073 298 L CA 0.171 54.877 54.840 -0.224 0.000 0.822 298 L CB 1.195 43.104 42.059 -0.250 0.000 1.186 298 L HN 0.979 nan 8.230 nan 0.000 0.436 299 S N 2.198 117.783 115.700 -0.192 0.000 2.468 299 S HA 0.295 4.765 4.470 -0.000 0.000 0.226 299 S C 0.698 175.313 174.600 0.025 0.000 1.051 299 S CA 0.212 58.365 58.200 -0.079 0.000 0.943 299 S CB 0.435 63.737 63.200 0.170 0.000 0.810 299 S HN 0.619 nan 8.310 nan 0.000 0.509 303 A N 0.556 123.401 122.820 0.042 0.000 2.278 303 A HA 0.642 4.962 4.320 -0.000 0.000 0.212 303 A C 0.878 178.585 177.584 0.205 0.000 1.213 303 A CA 0.795 52.879 52.037 0.079 0.000 0.840 303 A CB -0.318 18.817 19.000 0.224 0.000 0.866 303 A HN 0.280 nan 8.150 nan 0.000 0.489 304 G N -2.106 106.888 108.800 0.323 0.000 2.605 304 G HA2 0.532 4.492 3.960 -0.000 0.000 0.296 304 G HA3 0.532 4.492 3.960 -0.000 0.000 0.296 304 G C -1.712 173.347 174.900 0.265 0.000 1.304 304 G CA -0.587 44.589 45.100 0.125 0.000 0.941 304 G HN 0.216 nan 8.290 nan 0.000 0.475 305 Y N 0.057 120.100 120.300 -0.429 0.000 2.390 305 Y HA 0.543 5.093 4.550 -0.000 0.000 0.324 305 Y C -1.736 173.779 175.900 -0.641 0.000 1.151 305 Y CA -0.970 56.873 58.100 -0.429 0.000 1.053 305 Y CB 2.038 40.278 38.460 -0.366 0.000 1.277 305 Y HN 0.601 nan 8.280 nan 0.000 0.432 306 L N 7.338 128.132 121.223 -0.716 0.000 2.287 306 L HA 0.630 4.970 4.340 -0.000 0.000 0.287 306 L C -1.279 175.432 176.870 -0.265 0.000 1.022 306 L CA -0.342 54.247 54.840 -0.417 0.000 0.814 306 L CB 0.836 42.547 42.059 -0.581 0.000 1.217 306 L HN 0.594 nan 8.230 nan 0.000 0.420 307 I N 5.226 125.745 120.570 -0.084 0.000 2.347 307 I HA 0.275 4.445 4.170 -0.000 0.000 0.283 307 I C 0.063 176.099 176.117 -0.135 0.000 1.058 307 I CA -0.425 60.826 61.300 -0.082 0.000 1.202 307 I CB 0.572 38.522 38.000 -0.083 0.000 1.386 307 I HN 0.582 nan 8.210 nan 0.000 0.475 308 E N 5.212 125.345 120.200 -0.111 0.000 2.366 308 E HA 0.061 4.411 4.350 -0.000 0.000 0.266 308 E C -0.222 176.310 176.600 -0.114 0.000 1.051 308 E CA -0.249 56.097 56.400 -0.090 0.000 0.884 308 E CB 0.591 30.257 29.700 -0.058 0.000 1.006 308 E HN 0.470 nan 8.360 nan 0.000 0.417 309 D N 0.683 121.022 120.400 -0.101 0.000 3.012 309 D HA -0.260 4.380 4.640 -0.000 0.000 0.222 309 D C 0.880 177.091 176.300 -0.150 0.000 1.167 309 D CA 0.996 54.942 54.000 -0.090 0.000 0.854 309 D CB -1.302 39.471 40.800 -0.046 0.000 1.107 309 D HN 0.588 nan 8.370 nan 0.000 0.421 310 A N 0.336 122.968 122.820 -0.314 0.000 1.908 310 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 310 A C 2.354 179.770 177.584 -0.280 0.000 1.181 310 A CA 2.143 53.830 52.037 -0.583 0.000 0.627 310 A CB -0.510 17.665 19.000 -1.375 0.000 0.818 310 A HN 0.409 nan 8.150 nan 0.000 0.445 311 G N -1.146 107.551 108.800 -0.172 0.000 2.985 311 G HA2 0.369 4.329 3.960 -0.000 0.000 0.209 311 G HA3 0.369 4.329 3.960 -0.000 0.000 0.209 311 G C 0.461 175.375 174.900 0.024 0.000 1.165 311 G CA -0.320 44.770 45.100 -0.017 0.000 0.776 311 G HN 0.378 nan 8.290 nan 0.000 0.541 312 L N 0.745 121.971 121.223 0.005 0.000 2.418 312 L HA 0.293 4.633 4.340 -0.000 0.000 0.265 312 L C -1.985 174.908 176.870 0.039 0.000 1.143 312 L CA -2.027 52.825 54.840 0.021 0.000 0.809 312 L CB 1.169 43.233 42.059 0.008 0.000 1.124 312 L HN -0.121 nan 8.230 nan 0.000 0.456 313 P HA 0.002 nan 4.420 nan 0.000 0.265 313 P C -0.666 176.655 177.300 0.034 0.000 1.187 313 P CA 0.059 63.178 63.100 0.030 0.000 0.766 313 P CB 0.606 32.316 31.700 0.017 0.000 0.820 314 A N 0.000 122.843 122.820 0.039 0.000 2.254 314 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 314 A CA 0.000 52.061 52.037 0.040 0.000 0.836 314 A CB 0.000 19.030 19.000 0.050 0.000 0.831 314 A HN 0.000 nan 8.150 nan 0.000 0.486