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 3gqv_1_A DATA FIRST_RESID 4 DATA SEQUENCE QPFIPPPQQT ALTVNDHDEV TVWNAAPCPM LPRDQVYVRV EAVAINPSDT DATA SEQUENCE SXXXXXATPW AFLGTDYAGT VVAVGSDVTH IQVGDRVYGA QNEMCPRTPD DATA SEQUENCE QGAFSQYTVT RGRVWAKIPK GLSFEQAAAL PAGISTAGLA MKLLGLPLPS DATA SEQUENCE PSADQPPTHS KPVYVLVYGG STATATVTMQ MLRLSGYIPI ATCSPHNFDL DATA SEQUENCE AKSRGAEEVF DYRAPNLAQT IRTYTKNNLR YALDCITNVE STTFCFAAIG DATA SEQUENCE RAGGHYVSLN PFPEXXXTRK MVTTDWTLGP TIFGEGSTWP APYGRPGSEE DATA SEQUENCE ERQFGEDLWR IAGQLVEDGR LVHHPLRVVQ GGFDHIKQGM ELVRKGELSG DATA SEQUENCE EKLVVRLEGP 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.025 176.000 0.042 0.000 1.003 4 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 4 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 5 P HA 0.163 nan 4.420 nan 0.000 0.264 5 P C -0.916 176.416 177.300 0.053 0.000 1.183 5 P CA 0.094 63.212 63.100 0.030 0.000 0.763 5 P CB -0.038 31.657 31.700 -0.007 0.000 0.807 6 F N 3.801 123.692 119.950 -0.098 0.000 2.404 6 F HA 0.380 4.907 4.527 0.000 0.000 0.345 6 F C -0.427 175.257 175.800 -0.192 0.000 1.110 6 F CA -0.745 57.163 58.000 -0.154 0.000 1.130 6 F CB 0.520 39.405 39.000 -0.192 0.000 1.129 6 F HN 0.104 nan 8.300 nan 0.000 0.500 7 I N 7.724 127.684 120.570 -1.017 0.000 2.410 7 I HA 0.283 4.454 4.170 0.001 0.000 0.286 7 I C -2.300 173.046 176.117 -1.285 0.000 1.009 7 I CA -2.275 58.521 61.300 -0.841 0.000 1.111 7 I CB 1.227 38.948 38.000 -0.465 0.000 1.262 7 I HN 0.424 nan 8.210 nan 0.000 0.443 8 P HA 0.223 nan 4.420 nan 0.000 0.269 8 P C -2.412 174.577 177.300 -0.518 0.000 1.215 8 P CA -0.799 61.804 63.100 -0.828 0.000 0.780 8 P CB -0.294 31.176 31.700 -0.383 0.000 0.898 9 P HA 0.001 nan 4.420 nan 0.000 0.267 9 P C -1.576 175.610 177.300 -0.189 0.000 1.201 9 P CA -0.745 62.185 63.100 -0.284 0.000 0.775 9 P CB -0.517 31.019 31.700 -0.274 0.000 0.854 10 P HA -0.126 nan 4.420 nan 0.000 0.219 10 P C 0.095 177.334 177.300 -0.102 0.000 1.150 10 P CA 1.509 64.539 63.100 -0.116 0.000 0.814 10 P CB 0.343 31.984 31.700 -0.099 0.000 0.787 11 Q N -1.376 118.365 119.800 -0.100 0.000 2.685 11 Q HA 0.512 4.852 4.340 0.001 0.000 0.301 11 Q C -1.281 174.664 176.000 -0.091 0.000 0.924 11 Q CA -0.986 54.745 55.803 -0.120 0.000 0.755 11 Q CB 1.387 30.032 28.738 -0.156 0.000 1.470 11 Q HN 0.082 nan 8.270 nan 0.000 0.434 12 Q N -0.728 118.985 119.800 -0.146 0.000 2.737 12 Q HA 0.626 4.966 4.340 0.001 0.000 0.307 12 Q C -1.358 174.466 176.000 -0.293 0.000 0.905 12 Q CA -1.018 54.715 55.803 -0.117 0.000 0.753 12 Q CB 1.816 30.571 28.738 0.029 0.000 1.463 12 Q HN 0.569 nan 8.270 nan 0.000 0.455 13 T N 0.482 114.818 114.554 -0.364 0.000 2.837 13 T HA 0.814 5.165 4.350 0.001 0.000 0.285 13 T C -0.852 173.309 174.700 -0.899 0.000 0.984 13 T CA 0.099 61.827 62.100 -0.621 0.000 1.049 13 T CB 1.222 69.646 68.868 -0.740 0.000 0.947 13 T HN 0.682 nan 8.240 nan 0.000 0.472 14 A N 2.391 124.731 122.820 -0.799 0.000 2.594 14 A HA 0.801 5.121 4.320 0.001 0.000 0.291 14 A C -1.774 175.648 177.584 -0.270 0.000 1.105 14 A CA -0.727 50.878 52.037 -0.720 0.000 0.694 14 A CB 1.270 19.482 19.000 -1.315 0.000 1.291 14 A HN 0.682 nan 8.150 nan 0.000 0.410 15 L N 0.527 121.772 121.223 0.038 0.000 2.309 15 L HA 0.820 5.160 4.340 0.001 0.000 0.282 15 L C 0.358 177.362 176.870 0.223 0.000 1.036 15 L CA 0.587 55.557 54.840 0.216 0.000 0.806 15 L CB 1.775 44.044 42.059 0.350 0.000 1.220 15 L HN 0.988 nan 8.230 nan 0.000 0.429 16 T N 2.530 117.198 114.554 0.191 0.000 2.647 16 T HA 0.654 5.004 4.350 0.001 0.000 0.295 16 T C -1.599 173.072 174.700 -0.049 0.000 1.126 16 T CA -0.406 61.778 62.100 0.139 0.000 1.040 16 T CB 1.220 70.245 68.868 0.262 0.000 1.472 16 T HN 0.254 nan 8.240 nan 0.000 0.500 17 V N 3.553 123.337 119.914 -0.217 0.000 2.555 17 V HA 0.484 4.604 4.120 0.001 0.000 0.302 17 V C 0.213 175.837 176.094 -0.784 0.000 1.038 17 V CA -0.835 61.258 62.300 -0.345 0.000 0.887 17 V CB 1.682 33.368 31.823 -0.228 0.000 0.991 17 V HN 0.992 nan 8.190 nan 0.000 0.434 18 N N 2.657 120.902 118.700 -0.758 0.000 2.385 18 N HA 0.137 4.877 4.740 0.001 0.000 0.291 18 N C 0.515 175.612 175.510 -0.688 0.000 1.298 18 N CA -0.313 52.084 53.050 -1.088 0.000 0.955 18 N CB 0.227 38.411 38.487 -0.506 0.000 1.096 18 N HN 0.510 nan 8.380 nan 0.000 0.543 19 D N -1.866 118.271 120.400 -0.437 0.000 2.347 19 D HA -0.053 4.588 4.640 0.001 0.000 0.215 19 D C -0.016 175.947 176.300 -0.561 0.000 0.976 19 D CA 0.903 54.645 54.000 -0.430 0.000 0.884 19 D CB -0.043 40.550 40.800 -0.346 0.000 0.915 19 D HN 0.507 nan 8.370 nan 0.000 0.526 20 H N 0.306 119.318 119.070 -0.096 0.000 2.481 20 H HA 0.095 4.651 4.556 0.001 0.000 0.273 20 H C -0.222 175.055 175.328 -0.086 0.000 1.145 20 H CA -0.289 55.718 56.048 -0.068 0.000 0.964 20 H CB 0.538 30.277 29.762 -0.039 0.000 1.722 20 H HN -0.095 nan 8.280 nan 0.000 0.573 21 D N 1.700 122.056 120.400 -0.073 0.000 2.837 21 D HA -0.174 4.466 4.640 0.001 0.000 0.230 21 D C -0.442 175.819 176.300 -0.064 0.000 1.152 21 D CA 0.898 54.849 54.000 -0.081 0.000 0.736 21 D CB -0.810 39.960 40.800 -0.050 0.000 1.084 21 D HN 0.637 nan 8.370 nan 0.000 0.429 22 E N -0.824 119.332 120.200 -0.074 0.000 2.179 22 E HA 0.495 4.846 4.350 0.001 0.000 0.275 22 E C 0.011 176.562 176.600 -0.082 0.000 0.945 22 E CA -1.095 55.273 56.400 -0.053 0.000 0.792 22 E CB 1.878 31.566 29.700 -0.020 0.000 1.125 22 E HN -0.078 nan 8.360 nan 0.000 0.397 23 V N 3.148 123.036 119.914 -0.044 0.000 2.529 23 V HA 0.091 4.211 4.120 0.001 0.000 0.292 23 V C -0.022 176.067 176.094 -0.008 0.000 1.028 23 V CA 0.427 62.714 62.300 -0.023 0.000 1.074 23 V CB 0.611 32.441 31.823 0.012 0.000 0.958 23 V HN 0.725 nan 8.190 nan 0.000 0.481 24 T N 4.263 118.818 114.554 0.001 0.000 2.879 24 T HA 0.382 4.732 4.350 0.001 0.000 0.290 24 T C -0.397 174.373 174.700 0.117 0.000 0.993 24 T CA -0.475 61.648 62.100 0.039 0.000 0.975 24 T CB 1.706 70.561 68.868 -0.021 0.000 0.981 24 T HN 0.305 nan 8.240 nan 0.000 0.439 25 V N 3.852 123.842 119.914 0.127 0.000 2.439 25 V HA 0.212 4.332 4.120 0.001 0.000 0.271 25 V C -0.536 175.690 176.094 0.221 0.000 1.040 25 V CA -0.508 61.874 62.300 0.137 0.000 1.002 25 V CB 0.076 31.963 31.823 0.107 0.000 1.000 25 V HN 0.809 nan 8.190 nan 0.000 0.477 26 W N 5.738 127.027 121.300 -0.018 0.000 2.318 26 W HA 0.452 5.112 4.660 0.001 0.000 0.315 26 W C 0.468 176.941 176.519 -0.078 0.000 1.033 26 W CA -1.799 55.567 57.345 0.035 0.000 1.275 26 W CB 0.842 30.404 29.460 0.170 0.000 1.250 26 W HN 0.642 nan 8.180 nan 0.000 0.421 27 N N 3.206 121.955 118.700 0.082 0.000 2.336 27 N HA 0.202 4.943 4.740 0.001 0.000 0.189 27 N C 0.649 176.029 175.510 -0.218 0.000 1.113 27 N CA 0.330 53.314 53.050 -0.111 0.000 0.858 27 N CB 0.697 39.170 38.487 -0.025 0.000 0.970 27 N HN 0.343 nan 8.380 nan 0.000 0.471 28 A N 0.178 122.754 122.820 -0.406 0.000 2.643 28 A HA 0.649 4.969 4.320 0.001 0.000 0.295 28 A C 0.350 177.356 177.584 -0.962 0.000 1.065 28 A CA -0.506 51.270 52.037 -0.435 0.000 0.986 28 A CB -0.003 18.939 19.000 -0.097 0.000 1.212 28 A HN 0.203 nan 8.150 nan 0.000 0.516 29 A N 1.664 123.680 122.820 -1.341 0.000 2.425 29 A HA 0.615 4.935 4.320 0.001 0.000 0.242 29 A C -2.252 175.020 177.584 -0.519 0.000 1.077 29 A CA -1.089 50.081 52.037 -1.446 0.000 0.781 29 A CB -0.137 18.340 19.000 -0.872 0.000 1.020 29 A HN 0.343 nan 8.150 nan 0.000 0.494 30 P HA 0.276 nan 4.420 nan 0.000 0.274 30 P C -0.814 176.533 177.300 0.078 0.000 1.237 30 P CA -0.304 62.757 63.100 -0.065 0.000 0.793 30 P CB 0.615 32.288 31.700 -0.046 0.000 0.977 31 C N 2.919 122.251 119.300 0.053 0.000 2.341 31 C HA 0.454 4.914 4.460 0.001 0.000 0.338 31 C C -1.646 173.420 174.990 0.126 0.000 1.257 31 C CA -1.264 57.839 59.018 0.141 0.000 1.883 31 C CB 0.585 28.401 27.740 0.127 0.000 2.334 31 C HN 0.542 nan 8.230 nan 0.000 0.524 32 P HA 0.124 nan 4.420 nan 0.000 0.272 32 P C -0.533 176.904 177.300 0.229 0.000 1.230 32 P CA 0.091 63.249 63.100 0.097 0.000 0.788 32 P CB 0.541 32.243 31.700 0.003 0.000 0.949 33 M N 0.939 120.619 119.600 0.132 0.000 2.247 33 M HA 0.193 4.673 4.480 0.001 0.000 0.326 33 M C 0.379 176.809 176.300 0.216 0.000 1.134 33 M CA -0.744 54.639 55.300 0.139 0.000 1.136 33 M CB 0.457 33.087 32.600 0.051 0.000 1.454 33 M HN 0.217 nan 8.290 nan 0.000 0.467 34 L N 4.188 125.538 121.223 0.211 0.000 2.261 34 L HA 0.434 4.774 4.340 0.001 0.000 0.289 34 L C -2.331 174.605 176.870 0.111 0.000 1.059 34 L CA -1.428 53.549 54.840 0.228 0.000 0.816 34 L CB 0.350 42.552 42.059 0.238 0.000 1.191 34 L HN 0.338 nan 8.230 nan 0.000 0.431 35 P HA 0.228 nan 4.420 nan 0.000 0.269 35 P C 0.134 177.467 177.300 0.055 0.000 1.209 35 P CA -0.216 62.915 63.100 0.051 0.000 0.776 35 P CB 0.562 32.284 31.700 0.036 0.000 0.876 36 R N 1.632 122.162 120.500 0.050 0.000 2.152 36 R HA -0.102 4.238 4.340 0.001 0.000 0.232 36 R C 0.724 177.061 176.300 0.062 0.000 1.117 36 R CA 1.486 57.616 56.100 0.050 0.000 0.981 36 R CB -0.391 29.934 30.300 0.042 0.000 0.870 36 R HN 0.611 nan 8.270 nan 0.000 0.451 37 D N -0.324 120.121 120.400 0.073 0.000 2.388 37 D HA 0.033 4.673 4.640 0.001 0.000 0.221 37 D C 0.198 176.585 176.300 0.144 0.000 1.133 37 D CA 0.003 54.066 54.000 0.106 0.000 0.831 37 D CB 0.329 41.190 40.800 0.102 0.000 0.962 37 D HN -0.072 nan 8.370 nan 0.000 0.502 38 Q N -0.051 119.803 119.800 0.089 0.000 2.633 38 Q HA 0.583 4.923 4.340 0.001 0.000 0.292 38 Q C -0.250 175.721 176.000 -0.047 0.000 1.089 38 Q CA -1.115 54.701 55.803 0.022 0.000 0.811 38 Q CB 2.448 31.156 28.738 -0.050 0.000 1.472 38 Q HN 0.096 nan 8.270 nan 0.000 0.464 39 V N -2.259 117.522 119.914 -0.222 0.000 2.864 39 V HA 0.585 4.705 4.120 0.001 0.000 0.314 39 V C -1.283 174.704 176.094 -0.179 0.000 1.073 39 V CA -0.879 61.315 62.300 -0.176 0.000 0.956 39 V CB 1.781 33.487 31.823 -0.195 0.000 1.023 39 V HN 0.671 nan 8.190 nan 0.000 0.435 40 Y N 2.039 122.193 120.300 -0.243 0.000 2.313 40 Y HA 0.703 5.253 4.550 0.000 0.000 0.332 40 Y C -0.070 175.732 175.900 -0.164 0.000 1.071 40 Y CA -0.139 57.831 58.100 -0.217 0.000 1.169 40 Y CB 1.705 39.948 38.460 -0.362 0.000 1.192 40 Y HN 0.638 nan 8.280 nan 0.000 0.487 41 V N 6.875 126.644 119.914 -0.242 0.000 2.444 41 V HA 0.387 4.507 4.120 0.001 0.000 0.294 41 V C -0.301 175.758 176.094 -0.059 0.000 1.022 41 V CA -1.167 61.056 62.300 -0.127 0.000 0.850 41 V CB 1.509 33.201 31.823 -0.218 0.000 0.992 41 V HN 0.642 nan 8.190 nan 0.000 0.426 42 R N 3.915 124.418 120.500 0.005 0.000 2.248 42 R HA 0.397 4.737 4.340 0.001 0.000 0.337 42 R C -0.693 175.474 176.300 -0.222 0.000 1.085 42 R CA -0.308 55.677 56.100 -0.191 0.000 0.934 42 R CB 0.692 30.944 30.300 -0.080 0.000 1.034 42 R HN 0.592 nan 8.270 nan 0.000 0.465 43 V N 5.494 125.249 119.914 -0.264 0.000 2.529 43 V HA -0.022 4.098 4.120 0.001 0.000 0.292 43 V C 0.983 176.931 176.094 -0.242 0.000 1.028 43 V CA 0.493 62.693 62.300 -0.166 0.000 1.074 43 V CB 1.304 33.070 31.823 -0.096 0.000 0.958 43 V HN 0.872 nan 8.190 nan 0.000 0.481 44 E N 3.033 123.039 120.200 -0.323 0.000 2.330 44 E HA 0.365 4.715 4.350 0.001 0.000 0.200 44 E C 0.461 176.884 176.600 -0.295 0.000 0.922 44 E CA 0.690 56.784 56.400 -0.510 0.000 0.935 44 E CB 1.156 30.041 29.700 -1.358 0.000 0.917 44 E HN 0.742 nan 8.360 nan 0.000 0.491 45 A N 1.020 123.759 122.820 -0.135 0.000 2.572 45 A HA 0.608 4.928 4.320 0.001 0.000 0.295 45 A C -0.762 176.857 177.584 0.057 0.000 1.072 45 A CA -0.622 51.396 52.037 -0.033 0.000 0.691 45 A CB 1.737 20.762 19.000 0.042 0.000 1.291 45 A HN 0.003 nan 8.150 nan 0.000 0.404 46 V N -1.778 118.169 119.914 0.056 0.000 2.962 46 V HA 1.003 5.123 4.120 0.001 0.000 0.313 46 V C -0.076 176.115 176.094 0.161 0.000 1.099 46 V CA -0.305 62.103 62.300 0.179 0.000 0.971 46 V CB 1.284 33.290 31.823 0.305 0.000 1.028 46 V HN 2.188 nan 8.190 nan 0.000 0.430 47 A N 3.820 126.785 122.820 0.241 0.000 2.337 47 A HA 0.921 5.241 4.320 0.001 0.000 0.331 47 A C -0.596 177.167 177.584 0.297 0.000 1.137 47 A CA -0.866 51.290 52.037 0.199 0.000 0.807 47 A CB 1.216 20.313 19.000 0.162 0.000 1.250 47 A HN 0.845 nan 8.150 nan 0.000 0.468 48 I N 2.098 122.798 120.570 0.217 0.000 2.385 48 I HA 0.315 4.485 4.170 0.001 0.000 0.294 48 I C -0.316 175.919 176.117 0.196 0.000 0.988 48 I CA -0.413 61.042 61.300 0.258 0.000 1.265 48 I CB 0.869 38.952 38.000 0.138 0.000 1.388 48 I HN 0.564 nan 8.210 nan 0.000 0.480 49 N N 7.229 126.049 118.700 0.201 0.000 2.269 49 N HA 0.346 5.086 4.740 0.001 0.000 0.304 49 N C -2.039 173.536 175.510 0.109 0.000 1.072 49 N CA -1.355 51.773 53.050 0.130 0.000 0.802 49 N CB 2.647 41.203 38.487 0.115 0.000 1.348 49 N HN 0.175 nan 8.380 nan 0.000 0.484 50 P HA -0.179 nan 4.420 nan 0.000 0.217 50 P C 1.384 178.714 177.300 0.050 0.000 1.148 50 P CA 1.534 64.671 63.100 0.061 0.000 0.828 50 P CB 0.219 31.947 31.700 0.048 0.000 0.783 51 S N -1.276 114.456 115.700 0.053 0.000 2.442 51 S HA -0.174 4.296 4.470 0.001 0.000 0.236 51 S C 1.581 176.196 174.600 0.026 0.000 1.007 51 S CA 1.289 59.508 58.200 0.032 0.000 0.965 51 S CB -1.177 62.056 63.200 0.054 0.000 0.773 51 S HN 0.120 nan 8.310 nan 0.000 0.504 52 D N 2.138 122.576 120.400 0.062 0.000 2.218 52 D HA -0.066 4.574 4.640 0.001 0.000 0.204 52 D C 2.123 178.469 176.300 0.077 0.000 0.976 52 D CA 1.828 55.880 54.000 0.086 0.000 0.853 52 D CB -0.585 40.342 40.800 0.211 0.000 0.939 52 D HN 0.782 nan 8.370 nan 0.000 0.481 53 T N -2.732 111.857 114.554 0.058 0.000 3.081 53 T HA 0.144 4.494 4.350 0.001 0.000 0.250 53 T C 1.120 175.818 174.700 -0.003 0.000 1.100 53 T CA -0.276 61.846 62.100 0.037 0.000 1.038 53 T CB 0.307 69.200 68.868 0.041 0.000 0.962 53 T HN -0.196 nan 8.240 nan 0.000 0.516 61 T N 4.704 119.217 114.554 -0.069 0.000 2.853 61 T HA 0.536 4.886 4.350 0.001 0.000 0.317 61 T C -2.706 171.934 174.700 -0.099 0.000 1.059 61 T CA -0.945 61.124 62.100 -0.052 0.000 0.954 61 T CB 0.714 69.576 68.868 -0.010 0.000 0.994 61 T HN 0.398 nan 8.240 nan 0.000 0.479 62 P HA 0.016 nan 4.420 nan 0.000 0.264 62 P C -0.202 176.905 177.300 -0.322 0.000 1.183 62 P CA 0.297 63.123 63.100 -0.455 0.000 0.763 62 P CB 0.124 31.538 31.700 -0.477 0.000 0.807 63 W N -0.120 121.138 121.300 -0.070 0.000 1.628 63 W HA -0.242 4.418 4.660 0.000 0.000 0.245 63 W C 0.458 177.092 176.519 0.192 0.000 0.995 63 W CA 0.273 57.581 57.345 -0.061 0.000 0.424 63 W CB -2.151 27.165 29.460 -0.240 0.000 2.004 63 W HN 0.428 nan 8.180 nan 0.000 1.271 64 A N 0.818 123.778 122.820 0.233 0.000 2.340 64 A HA 0.584 4.905 4.320 0.001 0.000 0.268 64 A C -0.052 177.756 177.584 0.372 0.000 1.100 64 A CA -0.256 51.906 52.037 0.207 0.000 0.803 64 A CB 0.123 19.167 19.000 0.074 0.000 1.043 64 A HN 0.108 nan 8.150 nan 0.000 0.488 65 F N 0.999 121.029 119.950 0.134 0.000 2.471 65 F HA 0.313 4.840 4.527 0.001 0.000 0.353 65 F C 0.693 176.528 175.800 0.058 0.000 1.113 65 F CA -0.629 57.451 58.000 0.132 0.000 1.262 65 F CB 0.074 39.137 39.000 0.105 0.000 1.146 65 F HN 0.345 nan 8.300 nan 0.000 0.578 66 L N 1.045 122.424 121.223 0.260 0.000 2.431 66 L HA 0.742 5.083 4.340 0.001 0.000 0.260 66 L C 0.481 177.155 176.870 -0.326 0.000 1.098 66 L CA -0.533 54.349 54.840 0.071 0.000 0.800 66 L CB 1.031 43.238 42.059 0.247 0.000 1.210 66 L HN 0.794 nan 8.230 nan 0.000 0.465 67 G N 0.169 108.540 108.800 -0.715 0.000 2.911 67 G HA2 -0.115 3.845 3.960 0.001 0.000 0.686 67 G HA3 -0.115 3.845 3.960 0.001 0.000 0.686 67 G C -0.156 174.428 174.900 -0.526 0.000 1.136 67 G CA -0.254 43.960 45.100 -1.477 0.000 0.764 67 G HN 0.603 nan 8.290 nan 0.000 0.626 68 T N 0.714 115.081 114.554 -0.312 0.000 3.087 68 T HA 0.197 4.547 4.350 0.001 0.000 0.237 68 T C 0.548 175.319 174.700 0.118 0.000 0.990 68 T CA 0.983 63.083 62.100 0.000 0.000 1.160 68 T CB 0.071 68.984 68.868 0.076 0.000 0.923 68 T HN 0.545 nan 8.240 nan 0.000 0.442 69 D N 1.882 122.353 120.400 0.120 0.000 2.280 69 D HA 0.415 5.056 4.640 0.001 0.000 0.243 69 D C -0.806 175.628 176.300 0.223 0.000 1.129 69 D CA -0.195 53.901 54.000 0.161 0.000 0.848 69 D CB 0.638 41.545 40.800 0.178 0.000 1.107 69 D HN 0.482 nan 8.370 nan 0.000 0.471 70 Y N 0.074 120.474 120.300 0.166 0.000 2.581 70 Y HA 0.804 5.355 4.550 0.000 0.000 0.345 70 Y C -1.448 174.572 175.900 0.201 0.000 1.036 70 Y CA -1.448 56.739 58.100 0.145 0.000 1.042 70 Y CB 1.361 39.869 38.460 0.079 0.000 1.289 70 Y HN 0.315 nan 8.280 nan 0.000 0.471 71 A N 1.104 124.115 122.820 0.318 0.000 2.520 71 A HA 0.939 5.259 4.320 0.001 0.000 0.298 71 A C -0.574 177.204 177.584 0.322 0.000 1.051 71 A CA -0.152 52.099 52.037 0.357 0.000 0.690 71 A CB 1.301 20.515 19.000 0.356 0.000 1.281 71 A HN 1.868 nan 8.150 nan 0.000 0.402 72 G N -0.498 108.526 108.800 0.373 0.000 2.554 72 G HA2 0.601 4.561 3.960 0.001 0.000 0.306 72 G HA3 0.601 4.561 3.960 0.001 0.000 0.306 72 G C -1.119 173.943 174.900 0.268 0.000 1.320 72 G CA -0.159 45.003 45.100 0.103 0.000 0.800 72 G HN 0.856 nan 8.290 nan 0.000 0.481 73 T N 0.581 115.199 114.554 0.106 0.000 2.794 73 T HA 0.506 4.856 4.350 0.001 0.000 0.280 73 T C 0.108 174.870 174.700 0.104 0.000 0.987 73 T CA -0.246 61.959 62.100 0.174 0.000 0.993 73 T CB 1.638 70.587 68.868 0.135 0.000 0.939 73 T HN 0.466 nan 8.240 nan 0.000 0.449 74 V N 4.793 124.771 119.914 0.105 0.000 2.479 74 V HA 0.066 4.186 4.120 0.001 0.000 0.281 74 V C 1.455 177.563 176.094 0.023 0.000 1.031 74 V CA 0.182 62.509 62.300 0.045 0.000 1.038 74 V CB 0.660 32.512 31.823 0.049 0.000 0.981 74 V HN 0.887 nan 8.190 nan 0.000 0.478 75 V N 2.011 121.913 119.914 -0.020 0.000 3.621 75 V HA 0.750 4.871 4.120 0.001 0.000 0.263 75 V C 0.607 176.502 176.094 -0.332 0.000 1.272 75 V CA 0.708 62.958 62.300 -0.084 0.000 1.080 75 V CB 0.086 31.928 31.823 0.031 0.000 0.816 75 V HN 0.900 nan 8.190 nan 0.000 0.451 76 A N -0.482 122.102 122.820 -0.394 0.000 2.612 76 A HA 0.822 5.143 4.320 0.001 0.000 0.293 76 A C -1.329 176.135 177.584 -0.199 0.000 1.075 76 A CA -0.410 51.351 52.037 -0.459 0.000 0.680 76 A CB 2.141 20.454 19.000 -1.146 0.000 1.279 76 A HN 0.453 nan 8.150 nan 0.000 0.411 77 V N 0.980 120.827 119.914 -0.111 0.000 2.531 77 V HA 0.642 4.762 4.120 0.001 0.000 0.301 77 V C 0.967 177.061 176.094 -0.000 0.000 1.034 77 V CA -0.171 62.111 62.300 -0.030 0.000 0.865 77 V CB 1.625 33.451 31.823 0.005 0.000 0.995 77 V HN 1.484 nan 8.190 nan 0.000 0.424 78 G N 2.275 111.089 108.800 0.024 0.000 2.559 78 G HA2 0.242 4.202 3.960 0.001 0.000 0.235 78 G HA3 0.242 4.202 3.960 0.001 0.000 0.235 78 G C 1.181 176.105 174.900 0.041 0.000 1.266 78 G CA 0.404 45.529 45.100 0.042 0.000 0.847 78 G HN 1.058 nan 8.290 nan 0.000 0.583 79 S N 0.239 115.962 115.700 0.037 0.000 2.419 79 S HA -0.105 4.365 4.470 0.001 0.000 0.233 79 S C 1.170 175.789 174.600 0.031 0.000 1.016 79 S CA 1.500 59.718 58.200 0.030 0.000 0.974 79 S CB 0.077 63.292 63.200 0.026 0.000 0.786 79 S HN 0.488 nan 8.310 nan 0.000 0.492 80 D N 1.031 121.456 120.400 0.042 0.000 2.339 80 D HA 0.238 4.879 4.640 0.001 0.000 0.217 80 D C -0.203 176.132 176.300 0.058 0.000 1.050 80 D CA 0.055 54.081 54.000 0.044 0.000 0.856 80 D CB 0.362 41.192 40.800 0.049 0.000 0.922 80 D HN 0.271 nan 8.370 nan 0.000 0.518 81 V N 1.784 121.739 119.914 0.070 0.000 2.461 81 V HA 0.279 4.399 4.120 0.001 0.000 0.275 81 V C 0.792 176.920 176.094 0.055 0.000 1.047 81 V CA -0.317 62.044 62.300 0.102 0.000 0.955 81 V CB 1.160 33.071 31.823 0.147 0.000 0.988 81 V HN 0.144 nan 8.190 nan 0.000 0.471 82 T N 0.485 115.056 114.554 0.030 0.000 2.950 82 T HA 0.591 4.942 4.350 0.001 0.000 0.288 82 T C 0.260 174.933 174.700 -0.044 0.000 1.035 82 T CA -0.292 61.738 62.100 -0.117 0.000 1.028 82 T CB 1.153 69.829 68.868 -0.321 0.000 1.109 82 T HN 0.874 nan 8.240 nan 0.000 0.514 83 H N -1.398 117.710 119.070 0.064 0.000 3.428 83 H HA -0.098 4.458 4.556 0.001 0.000 0.204 83 H C -0.385 175.000 175.328 0.096 0.000 1.078 83 H CA 0.996 57.083 56.048 0.064 0.000 1.183 83 H CB -1.345 28.443 29.762 0.043 0.000 1.132 83 H HN 0.536 nan 8.280 nan 0.000 0.323 84 I N 1.627 122.310 120.570 0.188 0.000 2.545 84 I HA 0.319 4.490 4.170 0.001 0.000 0.292 84 I C 0.112 176.300 176.117 0.118 0.000 1.040 84 I CA -0.632 60.781 61.300 0.189 0.000 1.068 84 I CB 1.912 40.073 38.000 0.269 0.000 1.251 84 I HN 0.182 nan 8.210 nan 0.000 0.424 85 Q N 3.761 123.624 119.800 0.105 0.000 2.451 85 Q HA 0.644 4.984 4.340 0.001 0.000 0.281 85 Q C -0.918 175.119 176.000 0.063 0.000 1.099 85 Q CA -0.997 54.848 55.803 0.070 0.000 0.806 85 Q CB 2.143 30.918 28.738 0.062 0.000 1.419 85 Q HN 0.279 nan 8.270 nan 0.000 0.427 86 V N 1.769 121.706 119.914 0.038 0.000 2.644 86 V HA 0.213 4.333 4.120 0.001 0.000 0.305 86 V C 1.385 177.511 176.094 0.054 0.000 1.053 86 V CA 2.079 64.398 62.300 0.030 0.000 1.186 86 V CB -0.023 31.808 31.823 0.013 0.000 0.895 86 V HN 1.097 nan 8.190 nan 0.000 0.490 87 G N 3.657 112.498 108.800 0.068 0.000 2.254 87 G HA2 -0.190 3.770 3.960 0.001 0.000 0.225 87 G HA3 -0.190 3.770 3.960 0.001 0.000 0.225 87 G C 0.033 174.997 174.900 0.108 0.000 1.003 87 G CA 0.030 45.182 45.100 0.087 0.000 0.622 87 G HN 0.664 nan 8.290 nan 0.000 0.507 88 D N 1.036 121.502 120.400 0.109 0.000 2.390 88 D HA 0.429 5.069 4.640 0.001 0.000 0.236 88 D C 1.005 177.409 176.300 0.172 0.000 1.189 88 D CA 0.384 54.464 54.000 0.132 0.000 0.887 88 D CB 0.370 41.258 40.800 0.148 0.000 1.198 88 D HN 0.444 nan 8.370 nan 0.000 0.444 89 R N 0.278 120.888 120.500 0.183 0.000 2.445 89 R HA 0.569 4.910 4.340 0.001 0.000 0.308 89 R C -0.527 175.948 176.300 0.292 0.000 0.961 89 R CA -0.922 55.328 56.100 0.250 0.000 0.862 89 R CB 1.677 32.041 30.300 0.106 0.000 1.144 89 R HN 0.268 nan 8.270 nan 0.000 0.447 90 V N 0.119 120.251 119.914 0.364 0.000 3.040 90 V HA 0.759 4.879 4.120 0.001 0.000 0.312 90 V C -1.364 175.019 176.094 0.481 0.000 1.115 90 V CA -1.016 61.541 62.300 0.428 0.000 0.998 90 V CB 1.819 33.863 31.823 0.369 0.000 1.042 90 V HN 0.804 nan 8.190 nan 0.000 0.433 91 Y N 0.164 120.591 120.300 0.210 0.000 2.562 91 Y HA 1.059 5.610 4.550 0.001 0.000 0.345 91 Y C -0.222 175.598 175.900 -0.134 0.000 1.045 91 Y CA -0.602 57.496 58.100 -0.004 0.000 1.028 91 Y CB 1.644 40.161 38.460 0.095 0.000 1.297 91 Y HN 1.461 nan 8.280 nan 0.000 0.463 92 G N 0.157 108.534 108.800 -0.705 0.000 2.342 92 G HA2 0.648 4.608 3.960 0.001 0.000 0.297 92 G HA3 0.648 4.608 3.960 0.001 0.000 0.297 92 G C -2.117 172.431 174.900 -0.586 0.000 1.313 92 G CA -0.498 44.175 45.100 -0.712 0.000 0.830 92 G HN 1.229 nan 8.290 nan 0.000 0.506 93 A N -0.375 122.324 122.820 -0.202 0.000 2.324 93 A HA 0.816 5.137 4.320 0.001 0.000 0.330 93 A C -0.162 177.690 177.584 0.446 0.000 1.165 93 A CA -0.453 51.685 52.037 0.168 0.000 0.813 93 A CB 1.614 20.730 19.000 0.195 0.000 1.197 93 A HN 0.472 nan 8.150 nan 0.000 0.484 94 Q N 0.596 120.628 119.800 0.386 0.000 2.204 94 Q HA 0.256 4.597 4.340 0.001 0.000 0.254 94 Q C -0.901 175.132 176.000 0.056 0.000 0.981 94 Q CA -0.658 55.234 55.803 0.149 0.000 0.897 94 Q CB 1.565 30.341 28.738 0.063 0.000 1.273 94 Q HN 0.742 nan 8.270 nan 0.000 0.464 95 N N 1.864 120.384 118.700 -0.300 0.000 2.801 95 N HA 0.028 4.768 4.740 0.001 0.000 0.235 95 N C -0.895 174.566 175.510 -0.082 0.000 1.069 95 N CA -0.144 52.769 53.050 -0.228 0.000 0.946 95 N CB 0.365 38.492 38.487 -0.600 0.000 1.212 95 N HN 0.458 nan 8.380 nan 0.000 0.509 96 E N 2.826 123.025 120.200 -0.002 0.000 2.398 96 E HA 0.045 4.395 4.350 0.001 0.000 0.263 96 E C 0.160 176.762 176.600 0.003 0.000 1.046 96 E CA -0.319 56.073 56.400 -0.013 0.000 0.908 96 E CB 0.439 30.112 29.700 -0.045 0.000 0.963 96 E HN 0.333 nan 8.360 nan 0.000 0.431 97 M N 0.798 120.406 119.600 0.014 0.000 2.461 97 M HA -0.186 4.295 4.480 0.001 0.000 0.203 97 M C -0.619 175.685 176.300 0.007 0.000 0.428 97 M CA 0.381 55.690 55.300 0.015 0.000 0.509 97 M CB -2.343 30.256 32.600 -0.000 0.000 1.851 97 M HN 0.765 nan 8.290 nan 0.000 0.834 98 C N 1.228 120.522 119.300 -0.010 0.000 2.303 98 C HA 0.394 4.854 4.460 0.001 0.000 0.341 98 C C -0.579 174.402 174.990 -0.015 0.000 1.244 98 C CA -1.312 57.700 59.018 -0.011 0.000 1.765 98 C CB 0.454 28.168 27.740 -0.043 0.000 2.379 98 C HN 0.414 nan 8.230 nan 0.000 0.530 99 P HA -0.122 nan 4.420 nan 0.000 0.218 99 P C 1.569 178.865 177.300 -0.006 0.000 1.148 99 P CA 1.217 64.321 63.100 0.005 0.000 0.822 99 P CB -0.051 31.660 31.700 0.018 0.000 0.784 100 R N -0.158 120.337 120.500 -0.009 0.000 2.189 100 R HA -0.012 4.329 4.340 0.001 0.000 0.218 100 R C 0.175 176.450 176.300 -0.042 0.000 1.074 100 R CA 1.457 57.547 56.100 -0.017 0.000 0.991 100 R CB -0.181 30.114 30.300 -0.008 0.000 0.883 100 R HN 0.203 nan 8.270 nan 0.000 0.457 101 T N -2.642 111.873 114.554 -0.064 0.000 3.658 101 T HA 0.300 4.650 4.350 0.001 0.000 0.245 101 T C -2.153 172.456 174.700 -0.151 0.000 1.292 101 T CA -1.375 60.662 62.100 -0.105 0.000 1.598 101 T CB 1.474 70.271 68.868 -0.117 0.000 0.861 101 T HN -0.005 nan 8.240 nan 0.000 0.663 102 P HA 0.009 nan 4.420 nan 0.000 0.233 102 P C 0.590 177.549 177.300 -0.568 0.000 1.167 102 P CA 0.771 63.753 63.100 -0.197 0.000 0.770 102 P CB 0.113 31.770 31.700 -0.072 0.000 0.837 103 D N -1.278 118.762 120.400 -0.599 0.000 2.328 103 D HA -0.017 4.623 4.640 0.001 0.000 0.221 103 D C 0.311 176.258 176.300 -0.589 0.000 1.072 103 D CA 0.103 53.538 54.000 -0.943 0.000 0.850 103 D CB -0.370 40.178 40.800 -0.419 0.000 0.922 103 D HN 0.207 nan 8.370 nan 0.000 0.516 104 Q N 0.077 119.659 119.800 -0.363 0.000 2.341 104 Q HA 0.645 4.985 4.340 0.001 0.000 0.268 104 Q C -0.423 175.580 176.000 0.005 0.000 1.013 104 Q CA -0.720 55.005 55.803 -0.131 0.000 0.798 104 Q CB 2.317 30.956 28.738 -0.164 0.000 1.253 104 Q HN 0.279 nan 8.270 nan 0.000 0.457 105 G N -0.009 108.888 108.800 0.163 0.000 2.632 105 G HA2 0.462 4.422 3.960 0.001 0.000 0.292 105 G HA3 0.462 4.422 3.960 0.001 0.000 0.292 105 G C -0.146 174.798 174.900 0.073 0.000 1.465 105 G CA -0.170 45.006 45.100 0.126 0.000 0.824 105 G HN 0.497 nan 8.290 nan 0.000 0.509 106 A N 0.103 122.913 122.820 -0.017 0.000 2.015 106 A HA 0.249 4.570 4.320 0.001 0.000 0.219 106 A C 0.798 178.522 177.584 0.233 0.000 1.163 106 A CA 1.008 53.089 52.037 0.074 0.000 0.646 106 A CB -0.341 18.723 19.000 0.105 0.000 0.806 106 A HN 0.529 nan 8.150 nan 0.000 0.448 107 F N 1.580 121.608 119.950 0.130 0.000 2.669 107 F HA 0.367 4.894 4.527 0.001 0.000 0.353 107 F C 0.847 176.778 175.800 0.218 0.000 1.192 107 F CA -0.674 57.420 58.000 0.156 0.000 1.317 107 F CB -0.965 38.126 39.000 0.151 0.000 1.652 107 F HN 0.174 nan 8.300 nan 0.000 0.608 108 S N -1.465 114.446 115.700 0.353 0.000 2.579 108 S HA 0.390 4.860 4.470 0.001 0.000 0.272 108 S C 0.456 175.183 174.600 0.211 0.000 1.141 108 S CA -0.867 57.407 58.200 0.123 0.000 0.843 108 S CB 2.153 65.312 63.200 -0.068 0.000 1.122 108 S HN 0.293 nan 8.310 nan 0.000 0.468 109 Q N -0.541 119.310 119.800 0.086 0.000 2.172 109 Q HA 0.084 4.425 4.340 0.001 0.000 0.200 109 Q C -0.781 174.944 176.000 -0.458 0.000 0.964 109 Q CA 1.279 57.023 55.803 -0.099 0.000 0.855 109 Q CB -0.053 28.611 28.738 -0.124 0.000 0.918 109 Q HN 0.695 nan 8.270 nan 0.000 0.444 110 Y N -1.093 119.214 120.300 0.013 0.000 2.373 110 Y HA 0.393 4.943 4.550 0.000 0.000 0.336 110 Y C -0.033 175.748 175.900 -0.199 0.000 0.979 110 Y CA -0.599 57.461 58.100 -0.067 0.000 1.080 110 Y CB 2.324 40.847 38.460 0.104 0.000 1.190 110 Y HN -0.271 nan 8.280 nan 0.000 0.446 111 T N 2.061 116.444 114.554 -0.285 0.000 2.831 111 T HA 0.801 5.152 4.350 0.001 0.000 0.287 111 T C -1.438 172.875 174.700 -0.645 0.000 1.070 111 T CA -0.602 61.257 62.100 -0.401 0.000 1.010 111 T CB 1.141 69.754 68.868 -0.424 0.000 1.264 111 T HN 0.524 nan 8.240 nan 0.000 0.532 112 V N 0.449 120.046 119.914 -0.528 0.000 2.864 112 V HA 0.832 4.952 4.120 0.001 0.000 0.314 112 V C 0.405 176.224 176.094 -0.459 0.000 1.073 112 V CA -0.808 61.207 62.300 -0.474 0.000 0.956 112 V CB 0.966 32.614 31.823 -0.291 0.000 1.023 112 V HN 1.102 nan 8.190 nan 0.000 0.435 113 T N 1.004 115.252 114.554 -0.510 0.000 2.903 113 T HA 0.432 4.782 4.350 0.001 0.000 0.314 113 T C -0.089 174.435 174.700 -0.293 0.000 1.078 113 T CA -0.302 61.436 62.100 -0.603 0.000 1.114 113 T CB 0.696 68.636 68.868 -1.547 0.000 0.987 113 T HN 1.024 nan 8.240 nan 0.000 0.548 114 R N 0.624 121.086 120.500 -0.064 0.000 2.561 114 R HA 0.535 4.875 4.340 0.001 0.000 0.297 114 R C 1.028 177.504 176.300 0.294 0.000 0.969 114 R CA 0.395 56.534 56.100 0.065 0.000 0.879 114 R CB 0.846 31.107 30.300 -0.066 0.000 1.178 114 R HN 1.165 nan 8.270 nan 0.000 0.445 115 G N 3.100 112.049 108.800 0.248 0.000 2.611 115 G HA2 -0.331 3.629 3.960 0.001 0.000 0.301 115 G HA3 -0.331 3.629 3.960 0.001 0.000 0.301 115 G C -0.054 175.026 174.900 0.301 0.000 1.233 115 G CA 0.112 45.368 45.100 0.260 0.000 0.993 115 G HN 0.553 nan 8.290 nan 0.000 0.553 116 R N -0.103 120.459 120.500 0.104 0.000 2.748 116 R HA 0.376 4.716 4.340 0.001 0.000 0.395 116 R C 0.265 176.348 176.300 -0.362 0.000 1.128 116 R CA 0.028 56.013 56.100 -0.193 0.000 1.042 116 R CB 0.611 30.789 30.300 -0.203 0.000 1.392 116 R HN 0.332 nan 8.270 nan 0.000 0.582 117 V N 3.101 122.882 119.914 -0.223 0.000 2.224 117 V HA 0.257 4.377 4.120 0.001 0.000 0.289 117 V C -0.234 175.276 176.094 -0.973 0.000 1.518 117 V CA -0.259 61.533 62.300 -0.847 0.000 1.533 117 V CB -0.668 30.813 31.823 -0.570 0.000 1.460 117 V HN 0.299 nan 8.190 nan 0.000 0.515 118 W N 0.570 121.232 121.300 -1.062 0.000 2.986 118 W HA 0.806 5.466 4.660 0.001 0.000 0.345 118 W C -1.195 175.160 176.519 -0.274 0.000 1.191 118 W CA -0.719 56.166 57.345 -0.765 0.000 1.170 118 W CB 1.139 30.400 29.460 -0.332 0.000 1.438 118 W HN 0.215 nan 8.180 nan 0.000 0.567 119 A N 1.082 123.893 122.820 -0.015 0.000 2.599 119 A HA 0.667 4.988 4.320 0.001 0.000 0.290 119 A C -1.304 176.451 177.584 0.285 0.000 1.101 119 A CA -1.163 50.891 52.037 0.027 0.000 0.674 119 A CB 1.786 20.809 19.000 0.038 0.000 1.277 119 A HN 0.465 nan 8.150 nan 0.000 0.419 120 K N 0.814 121.391 120.400 0.294 0.000 2.298 120 K HA 0.408 4.728 4.320 0.001 0.000 0.280 120 K C -0.568 176.281 176.600 0.415 0.000 1.032 120 K CA 0.053 56.544 56.287 0.339 0.000 0.958 120 K CB 0.607 33.240 32.500 0.222 0.000 0.978 120 K HN 0.522 nan 8.250 nan 0.000 0.472 121 I N 5.083 125.871 120.570 0.363 0.000 2.618 121 I HA 0.025 4.195 4.170 0.001 0.000 0.284 121 I C -1.903 174.251 176.117 0.062 0.000 1.146 121 I CA -1.926 59.469 61.300 0.158 0.000 1.425 121 I CB 0.204 38.199 38.000 -0.008 0.000 1.383 121 I HN 0.293 nan 8.210 nan 0.000 0.562 122 P HA 0.006 nan 4.420 nan 0.000 0.268 122 P C 0.611 177.887 177.300 -0.041 0.000 1.205 122 P CA -0.307 62.791 63.100 -0.002 0.000 0.771 122 P CB 0.614 32.303 31.700 -0.017 0.000 0.858 123 K N 2.301 122.686 120.400 -0.026 0.000 2.107 123 K HA -0.192 4.128 4.320 0.001 0.000 0.211 123 K C 1.836 178.399 176.600 -0.061 0.000 1.049 123 K CA 2.202 58.464 56.287 -0.041 0.000 0.927 123 K CB -0.869 31.618 32.500 -0.022 0.000 0.714 123 K HN 0.707 nan 8.250 nan 0.000 0.452 124 G N 0.247 109.017 108.800 -0.050 0.000 2.848 124 G HA2 0.028 3.989 3.960 0.001 0.000 0.208 124 G HA3 0.028 3.989 3.960 0.001 0.000 0.208 124 G C 0.184 175.045 174.900 -0.066 0.000 1.152 124 G CA -0.051 45.019 45.100 -0.050 0.000 0.789 124 G HN 0.038 nan 8.290 nan 0.000 0.531 125 L N 1.291 122.454 121.223 -0.100 0.000 2.322 125 L HA 0.461 4.801 4.340 0.001 0.000 0.279 125 L C 0.782 177.537 176.870 -0.191 0.000 1.036 125 L CA -0.504 54.256 54.840 -0.132 0.000 0.807 125 L CB 2.004 43.960 42.059 -0.172 0.000 1.226 125 L HN 0.099 nan 8.230 nan 0.000 0.433 126 S N 1.112 116.704 115.700 -0.179 0.000 2.645 126 S HA 0.312 4.783 4.470 0.001 0.000 0.266 126 S C 1.174 175.653 174.600 -0.201 0.000 1.258 126 S CA -0.350 57.727 58.200 -0.206 0.000 0.990 126 S CB 0.320 63.458 63.200 -0.104 0.000 0.967 126 S HN 0.366 nan 8.310 nan 0.000 0.556 127 F N 1.098 121.015 119.950 -0.054 0.000 2.120 127 F HA -0.040 4.487 4.527 0.000 0.000 0.300 127 F C 2.467 178.228 175.800 -0.064 0.000 1.095 127 F CA 1.873 59.850 58.000 -0.039 0.000 1.249 127 F CB -1.035 37.958 39.000 -0.011 0.000 0.995 127 F HN 0.612 nan 8.300 nan 0.000 0.480 128 E N -0.098 120.164 120.200 0.104 0.000 2.051 128 E HA -0.212 4.138 4.350 0.001 0.000 0.192 128 E C 2.165 178.699 176.600 -0.111 0.000 0.991 128 E CA 1.415 57.816 56.400 0.002 0.000 0.799 128 E CB -0.426 29.260 29.700 -0.024 0.000 0.748 128 E HN 0.471 nan 8.360 nan 0.000 0.449 129 Q N -0.024 119.645 119.800 -0.219 0.000 2.084 129 Q HA -0.113 4.227 4.340 0.001 0.000 0.202 129 Q C 2.242 178.083 176.000 -0.264 0.000 0.978 129 Q CA 1.430 56.974 55.803 -0.432 0.000 0.844 129 Q CB -0.220 28.261 28.738 -0.428 0.000 0.898 129 Q HN 0.312 nan 8.270 nan 0.000 0.426 130 A N 1.062 123.749 122.820 -0.222 0.000 1.898 130 A HA -0.058 4.262 4.320 0.001 0.000 0.216 130 A C 2.302 179.854 177.584 -0.054 0.000 1.181 130 A CA 1.403 53.245 52.037 -0.325 0.000 0.620 130 A CB -0.750 17.977 19.000 -0.454 0.000 0.819 130 A HN 0.386 nan 8.150 nan 0.000 0.442 131 A N -0.134 122.715 122.820 0.047 0.000 2.019 131 A HA 0.167 4.488 4.320 0.001 0.000 0.219 131 A C 2.316 179.973 177.584 0.122 0.000 1.164 131 A CA 1.793 53.903 52.037 0.121 0.000 0.644 131 A CB -0.789 18.283 19.000 0.122 0.000 0.805 131 A HN 1.074 nan 8.150 nan 0.000 0.449 132 A N -0.944 121.918 122.820 0.070 0.000 2.172 132 A HA 0.184 4.504 4.320 0.001 0.000 0.216 132 A C 1.966 179.637 177.584 0.145 0.000 1.154 132 A CA 1.125 53.223 52.037 0.102 0.000 0.701 132 A CB -0.350 18.693 19.000 0.072 0.000 0.789 132 A HN 0.487 nan 8.150 nan 0.000 0.465 133 L N -1.300 120.026 121.223 0.172 0.000 2.316 133 L HA 0.047 4.387 4.340 0.001 0.000 0.207 133 L C -0.707 176.310 176.870 0.244 0.000 1.070 133 L CA 0.319 55.278 54.840 0.198 0.000 0.820 133 L CB -0.826 41.361 42.059 0.213 0.000 0.992 133 L HN 0.134 nan 8.230 nan 0.000 0.466 134 P HA -0.211 nan 4.420 nan 0.000 0.214 134 P C 1.502 179.023 177.300 0.370 0.000 1.163 134 P CA 1.952 65.364 63.100 0.519 0.000 0.889 134 P CB 0.021 31.955 31.700 0.390 0.000 0.790 135 A N -0.395 122.568 122.820 0.237 0.000 1.933 135 A HA -0.094 4.226 4.320 0.001 0.000 0.218 135 A C 2.490 180.151 177.584 0.129 0.000 1.175 135 A CA 2.108 54.252 52.037 0.178 0.000 0.628 135 A CB -1.887 17.198 19.000 0.142 0.000 0.814 135 A HN 0.286 nan 8.150 nan 0.000 0.444 136 G N 0.024 108.883 108.800 0.098 0.000 2.421 136 G HA2 -0.199 3.762 3.960 0.001 0.000 0.216 136 G HA3 -0.199 3.762 3.960 0.001 0.000 0.216 136 G C 1.548 176.454 174.900 0.010 0.000 1.171 136 G CA 1.132 46.257 45.100 0.041 0.000 0.775 136 G HN 0.467 nan 8.290 nan 0.000 0.543 137 I N 0.840 121.395 120.570 -0.024 0.000 2.179 137 I HA -0.181 3.989 4.170 0.001 0.000 0.242 137 I C 3.086 179.140 176.117 -0.104 0.000 1.088 137 I CA 1.199 62.390 61.300 -0.181 0.000 1.357 137 I CB -0.241 37.437 38.000 -0.537 0.000 1.051 137 I HN 0.115 nan 8.210 nan 0.000 0.409 138 S N 0.234 115.978 115.700 0.074 0.000 2.353 138 S HA -0.201 4.269 4.470 0.001 0.000 0.222 138 S C 2.033 176.700 174.600 0.113 0.000 1.035 138 S CA 2.166 60.471 58.200 0.174 0.000 1.025 138 S CB -0.477 62.873 63.200 0.250 0.000 0.902 138 S HN 0.479 nan 8.310 nan 0.000 0.440 139 T N 2.364 116.974 114.554 0.094 0.000 2.777 139 T HA -0.008 4.342 4.350 0.001 0.000 0.266 139 T C 2.154 176.887 174.700 0.055 0.000 1.040 139 T CA 1.156 63.305 62.100 0.082 0.000 1.141 139 T CB -0.566 68.349 68.868 0.079 0.000 0.868 139 T HN 0.452 nan 8.240 nan 0.000 0.444 140 A N 1.607 124.443 122.820 0.026 0.000 1.883 140 A HA 0.046 4.367 4.320 0.001 0.000 0.217 140 A C 2.644 180.242 177.584 0.024 0.000 1.186 140 A CA 1.993 54.032 52.037 0.004 0.000 0.624 140 A CB -1.465 17.519 19.000 -0.026 0.000 0.822 140 A HN 0.514 nan 8.150 nan 0.000 0.444 141 G N -0.297 108.533 108.800 0.049 0.000 2.421 141 G HA2 -0.161 3.799 3.960 0.001 0.000 0.216 141 G HA3 -0.161 3.799 3.960 0.001 0.000 0.216 141 G C 1.565 176.633 174.900 0.281 0.000 1.171 141 G CA 1.046 46.244 45.100 0.164 0.000 0.775 141 G HN 0.438 nan 8.290 nan 0.000 0.543 142 L N 0.656 122.004 121.223 0.209 0.000 2.083 142 L HA -0.047 4.294 4.340 0.001 0.000 0.209 142 L C 3.409 180.270 176.870 -0.014 0.000 1.083 142 L CA 0.973 55.863 54.840 0.083 0.000 0.752 142 L CB -0.409 41.695 42.059 0.074 0.000 0.899 142 L HN 0.311 nan 8.230 nan 0.000 0.433 143 A N -0.154 122.668 122.820 0.003 0.000 1.877 143 A HA -0.220 4.101 4.320 0.001 0.000 0.216 143 A C 2.318 179.841 177.584 -0.101 0.000 1.186 143 A CA 1.674 53.681 52.037 -0.049 0.000 0.620 143 A CB -0.464 18.515 19.000 -0.036 0.000 0.822 143 A HN 0.320 nan 8.150 nan 0.000 0.443 144 M N -0.719 118.840 119.600 -0.069 0.000 2.159 144 M HA -0.174 4.306 4.480 0.001 0.000 0.263 144 M C 2.271 178.501 176.300 -0.116 0.000 1.063 144 M CA 2.088 57.323 55.300 -0.108 0.000 1.110 144 M CB -0.327 32.242 32.600 -0.050 0.000 1.374 144 M HN 0.545 nan 8.290 nan 0.000 0.411 145 K N 1.198 121.540 120.400 -0.097 0.000 2.009 145 K HA -0.163 4.157 4.320 0.001 0.000 0.210 145 K C 1.731 178.213 176.600 -0.197 0.000 1.049 145 K CA 1.427 57.585 56.287 -0.215 0.000 0.929 145 K CB -0.202 31.964 32.500 -0.557 0.000 0.714 145 K HN 0.298 nan 8.250 nan 0.000 0.440 146 L N 0.889 121.997 121.223 -0.192 0.000 2.141 146 L HA -0.141 4.199 4.340 0.001 0.000 0.209 146 L C 2.343 179.048 176.870 -0.274 0.000 1.094 146 L CA 0.791 55.526 54.840 -0.175 0.000 0.763 146 L CB -0.266 41.704 42.059 -0.149 0.000 0.908 146 L HN 0.252 nan 8.230 nan 0.000 0.437 147 L N -0.253 120.779 121.223 -0.317 0.000 2.376 147 L HA -0.005 4.335 4.340 0.001 0.000 0.219 147 L C 1.307 178.109 176.870 -0.114 0.000 1.133 147 L CA 0.716 55.332 54.840 -0.374 0.000 0.816 147 L CB -0.520 41.359 42.059 -0.300 0.000 0.933 147 L HN 0.509 nan 8.230 nan 0.000 0.449 148 G N 0.635 109.379 108.800 -0.092 0.000 2.204 148 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 148 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 148 G C -0.196 174.665 174.900 -0.065 0.000 1.062 148 G CA -0.322 44.774 45.100 -0.007 0.000 0.798 148 G HN 0.200 nan 8.290 nan 0.000 0.496 149 L N 1.033 122.155 121.223 -0.169 0.000 2.322 149 L HA 0.527 4.868 4.340 0.001 0.000 0.281 149 L C -1.629 175.220 176.870 -0.036 0.000 1.014 149 L CA -2.398 52.308 54.840 -0.223 0.000 0.815 149 L CB 1.967 43.687 42.059 -0.566 0.000 1.247 149 L HN -0.026 nan 8.230 nan 0.000 0.421 150 P HA 0.140 nan 4.420 nan 0.000 0.271 150 P C -0.510 176.846 177.300 0.093 0.000 1.218 150 P CA -0.275 62.883 63.100 0.096 0.000 0.780 150 P CB 0.928 32.697 31.700 0.114 0.000 0.901 151 L N 3.865 125.137 121.223 0.082 0.000 2.452 151 L HA 0.217 4.557 4.340 0.001 0.000 0.267 151 L C -1.721 175.166 176.870 0.027 0.000 1.188 151 L CA -1.834 53.033 54.840 0.045 0.000 0.821 151 L CB -0.492 41.575 42.059 0.013 0.000 1.102 151 L HN 0.252 nan 8.230 nan 0.000 0.470 152 P HA -0.026 nan 4.420 nan 0.000 0.268 152 P C -0.680 176.607 177.300 -0.021 0.000 1.208 152 P CA -0.132 62.965 63.100 -0.005 0.000 0.777 152 P CB 0.606 32.293 31.700 -0.023 0.000 0.875 153 S N 2.555 118.242 115.700 -0.021 0.000 2.465 153 S HA 0.277 4.747 4.470 0.001 0.000 0.279 153 S C -1.318 173.261 174.600 -0.036 0.000 1.201 153 S CA -1.445 56.738 58.200 -0.028 0.000 1.053 153 S CB -0.033 63.152 63.200 -0.025 0.000 0.953 153 S HN 0.287 nan 8.310 nan 0.000 0.488 154 P HA 0.014 nan 4.420 nan 0.000 0.233 154 P C 0.820 178.098 177.300 -0.037 0.000 1.167 154 P CA 0.511 63.584 63.100 -0.044 0.000 0.770 154 P CB 0.017 31.686 31.700 -0.052 0.000 0.837 155 S N -1.853 113.827 115.700 -0.034 0.000 2.512 155 S HA 0.416 4.887 4.470 0.001 0.000 0.216 155 S C 1.138 175.721 174.600 -0.028 0.000 1.006 155 S CA -0.230 57.952 58.200 -0.030 0.000 0.915 155 S CB -0.410 62.773 63.200 -0.028 0.000 0.824 155 S HN 0.161 nan 8.310 nan 0.000 0.497 156 A N 1.755 124.557 122.820 -0.030 0.000 2.406 156 A HA 0.413 4.733 4.320 0.001 0.000 0.243 156 A C 0.592 178.158 177.584 -0.030 0.000 1.082 156 A CA -0.096 51.922 52.037 -0.031 0.000 0.786 156 A CB 0.123 19.103 19.000 -0.034 0.000 1.029 156 A HN 0.255 nan 8.150 nan 0.000 0.495 157 D N -0.734 119.647 120.400 -0.031 0.000 2.366 157 D HA 0.093 4.734 4.640 0.001 0.000 0.205 157 D C 0.607 176.888 176.300 -0.031 0.000 1.022 157 D CA 0.914 54.896 54.000 -0.029 0.000 0.868 157 D CB 0.382 41.166 40.800 -0.027 0.000 0.953 157 D HN 0.752 nan 8.370 nan 0.000 0.514 158 Q N -0.244 119.534 119.800 -0.036 0.000 2.575 158 Q HA 0.517 4.858 4.340 0.001 0.000 0.290 158 Q C -3.096 172.875 176.000 -0.048 0.000 0.963 158 Q CA -1.564 54.216 55.803 -0.040 0.000 0.783 158 Q CB 1.384 30.098 28.738 -0.041 0.000 1.467 158 Q HN -0.299 nan 8.270 nan 0.000 0.402 159 P HA 0.288 nan 4.420 nan 0.000 0.272 159 P C -2.487 174.757 177.300 -0.094 0.000 1.230 159 P CA -0.836 62.225 63.100 -0.065 0.000 0.788 159 P CB -0.510 31.153 31.700 -0.062 0.000 0.949 160 P HA 0.014 nan 4.420 nan 0.000 0.266 160 P C -0.375 176.766 177.300 -0.265 0.000 1.186 160 P CA 0.525 63.509 63.100 -0.194 0.000 0.767 160 P CB 0.088 31.666 31.700 -0.203 0.000 0.820 161 T N 2.656 117.016 114.554 -0.323 0.000 2.845 161 T HA 0.291 4.642 4.350 0.001 0.000 0.288 161 T C -0.399 173.988 174.700 -0.522 0.000 0.980 161 T CA -0.130 61.796 62.100 -0.290 0.000 1.071 161 T CB 0.004 68.761 68.868 -0.186 0.000 0.941 161 T HN 0.370 nan 8.240 nan 0.000 0.487 162 H N 0.670 119.670 119.070 -0.116 0.000 3.092 162 H HA 0.254 4.811 4.556 0.001 0.000 0.308 162 H C 1.214 176.491 175.328 -0.085 0.000 1.047 162 H CA -0.513 55.472 56.048 -0.105 0.000 1.466 162 H CB 1.038 30.715 29.762 -0.141 0.000 1.597 162 H HN 0.647 nan 8.280 nan 0.000 0.512 163 S N 2.149 117.860 115.700 0.019 0.000 2.419 163 S HA -0.156 4.314 4.470 0.001 0.000 0.235 163 S C 0.983 175.586 174.600 0.006 0.000 1.019 163 S CA 0.762 58.963 58.200 0.002 0.000 0.982 163 S CB 0.102 63.298 63.200 -0.007 0.000 0.789 163 S HN 0.389 nan 8.310 nan 0.000 0.490 164 K N 2.891 123.303 120.400 0.020 0.000 2.316 164 K HA 0.484 4.804 4.320 0.001 0.000 0.267 164 K C -3.059 173.510 176.600 -0.052 0.000 1.025 164 K CA -2.597 53.688 56.287 -0.004 0.000 0.896 164 K CB 1.068 33.576 32.500 0.014 0.000 1.124 164 K HN 0.040 nan 8.250 nan 0.000 0.451 165 P HA -0.046 nan 4.420 nan 0.000 0.266 165 P C -1.078 175.957 177.300 -0.442 0.000 1.195 165 P CA -0.368 62.523 63.100 -0.348 0.000 0.768 165 P CB 0.701 32.048 31.700 -0.588 0.000 0.838 166 V N 4.850 124.532 119.914 -0.387 0.000 2.311 166 V HA 0.203 4.323 4.120 0.001 0.000 0.275 166 V C -0.297 175.749 176.094 -0.079 0.000 1.022 166 V CA -0.455 61.740 62.300 -0.174 0.000 0.830 166 V CB -0.560 31.197 31.823 -0.110 0.000 1.012 166 V HN 0.390 nan 8.190 nan 0.000 0.452 167 Y N 3.270 123.688 120.300 0.196 0.000 2.301 167 Y HA 0.567 5.118 4.550 0.001 0.000 0.325 167 Y C 0.337 176.373 175.900 0.227 0.000 1.203 167 Y CA -0.609 57.613 58.100 0.204 0.000 1.255 167 Y CB 1.415 40.000 38.460 0.209 0.000 1.232 167 Y HN 0.332 nan 8.280 nan 0.000 0.501 168 V N 4.521 124.642 119.914 0.345 0.000 2.482 168 V HA 0.215 4.335 4.120 0.001 0.000 0.295 168 V C -0.815 175.402 176.094 0.206 0.000 1.026 168 V CA -0.926 61.511 62.300 0.228 0.000 0.856 168 V CB 1.621 33.474 31.823 0.050 0.000 1.001 168 V HN 0.537 nan 8.190 nan 0.000 0.424 169 L N 6.835 128.179 121.223 0.203 0.000 2.367 169 L HA 0.527 4.868 4.340 0.001 0.000 0.275 169 L C -0.289 176.682 176.870 0.168 0.000 1.129 169 L CA 0.595 55.550 54.840 0.193 0.000 0.839 169 L CB 1.249 43.444 42.059 0.227 0.000 1.133 169 L HN 0.455 nan 8.230 nan 0.000 0.453 170 V N 6.620 126.621 119.914 0.145 0.000 2.349 170 V HA 0.200 4.321 4.120 0.001 0.000 0.284 170 V C -0.787 175.379 176.094 0.120 0.000 1.014 170 V CA -0.567 61.800 62.300 0.112 0.000 0.826 170 V CB 0.658 32.519 31.823 0.062 0.000 1.009 170 V HN 0.663 nan 8.190 nan 0.000 0.431 171 Y N 3.651 123.974 120.300 0.038 0.000 2.452 171 Y HA 0.552 5.103 4.550 0.001 0.000 0.348 171 Y C 0.939 176.810 175.900 -0.048 0.000 0.985 171 Y CA 0.923 59.014 58.100 -0.014 0.000 1.214 171 Y CB 0.976 39.442 38.460 0.009 0.000 1.136 171 Y HN 0.890 nan 8.280 nan 0.000 0.523 172 G N 3.795 112.420 108.800 -0.292 0.000 2.683 172 G HA2 -0.192 3.768 3.960 0.001 0.000 0.234 172 G HA3 -0.192 3.768 3.960 0.001 0.000 0.234 172 G C 0.755 175.616 174.900 -0.065 0.000 1.135 172 G CA -0.036 44.965 45.100 -0.163 0.000 0.975 172 G HN 1.188 nan 8.290 nan 0.000 0.511 173 G N -0.050 108.712 108.800 -0.064 0.000 2.679 173 G HA2 0.256 4.216 3.960 0.001 0.000 0.212 173 G HA3 0.256 4.216 3.960 0.001 0.000 0.212 173 G C 1.683 176.597 174.900 0.024 0.000 1.137 173 G CA 1.586 46.680 45.100 -0.009 0.000 0.787 173 G HN 1.711 nan 8.290 nan 0.000 0.534 174 S N 0.129 115.845 115.700 0.026 0.000 2.540 174 S HA 0.100 4.570 4.470 0.001 0.000 0.218 174 S C 1.183 175.868 174.600 0.141 0.000 0.977 174 S CA 0.484 58.734 58.200 0.083 0.000 0.918 174 S CB -0.399 62.816 63.200 0.026 0.000 0.806 174 S HN 0.339 nan 8.310 nan 0.000 0.496 175 T N -0.263 114.315 114.554 0.040 0.000 2.903 175 T HA 0.554 4.904 4.350 0.001 0.000 0.314 175 T C 1.562 176.122 174.700 -0.233 0.000 1.078 175 T CA -0.045 62.033 62.100 -0.036 0.000 1.114 175 T CB 0.911 69.759 68.868 -0.034 0.000 0.987 175 T HN 0.340 nan 8.240 nan 0.000 0.548 176 A N 2.794 125.292 122.820 -0.536 0.000 1.892 176 A HA -0.116 4.204 4.320 0.001 0.000 0.218 176 A C 2.545 179.932 177.584 -0.329 0.000 1.188 176 A CA 2.369 53.871 52.037 -0.893 0.000 0.631 176 A CB -1.800 16.895 19.000 -0.510 0.000 0.822 176 A HN 0.953 nan 8.150 nan 0.000 0.447 177 T N 0.243 114.703 114.554 -0.156 0.000 2.708 177 T HA -0.030 4.321 4.350 0.001 0.000 0.266 177 T C 2.223 176.898 174.700 -0.043 0.000 1.037 177 T CA 1.736 63.800 62.100 -0.060 0.000 1.146 177 T CB -0.520 68.339 68.868 -0.015 0.000 0.865 177 T HN 0.639 nan 8.240 nan 0.000 0.435 178 A N 1.809 124.607 122.820 -0.037 0.000 1.933 178 A HA -0.128 4.192 4.320 0.001 0.000 0.218 178 A C 2.638 180.230 177.584 0.012 0.000 1.175 178 A CA 2.245 54.280 52.037 -0.004 0.000 0.628 178 A CB -1.266 17.739 19.000 0.008 0.000 0.814 178 A HN 0.650 nan 8.150 nan 0.000 0.444 179 T N -2.842 111.731 114.554 0.031 0.000 2.867 179 T HA -0.077 4.274 4.350 0.001 0.000 0.268 179 T C 1.673 176.399 174.700 0.043 0.000 1.057 179 T CA 1.522 63.670 62.100 0.081 0.000 1.136 179 T CB -0.611 68.400 68.868 0.239 0.000 0.874 179 T HN 0.064 nan 8.240 nan 0.000 0.466 180 V N 1.819 121.745 119.914 0.020 0.000 2.346 180 V HA -0.113 4.008 4.120 0.001 0.000 0.244 180 V C 3.071 179.158 176.094 -0.013 0.000 1.037 180 V CA 2.133 64.432 62.300 -0.001 0.000 1.029 180 V CB -1.181 30.636 31.823 -0.010 0.000 0.663 180 V HN 0.550 nan 8.190 nan 0.000 0.454 181 T N 0.140 114.687 114.554 -0.012 0.000 2.720 181 T HA -0.221 4.129 4.350 0.001 0.000 0.268 181 T C 1.886 176.583 174.700 -0.005 0.000 1.037 181 T CA 1.811 63.902 62.100 -0.014 0.000 1.144 181 T CB -0.303 68.557 68.868 -0.014 0.000 0.864 181 T HN 0.301 nan 8.240 nan 0.000 0.444 182 M N 0.800 120.403 119.600 0.006 0.000 2.229 182 M HA -0.107 4.374 4.480 0.001 0.000 0.264 182 M C 2.519 178.828 176.300 0.015 0.000 1.063 182 M CA 1.434 56.744 55.300 0.016 0.000 1.114 182 M CB -0.467 32.146 32.600 0.021 0.000 1.387 182 M HN 0.317 nan 8.290 nan 0.000 0.420 183 Q N -0.009 119.793 119.800 0.004 0.000 2.084 183 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 183 Q C 2.064 178.062 176.000 -0.003 0.000 0.978 183 Q CA 1.384 57.184 55.803 -0.004 0.000 0.844 183 Q CB -0.155 28.573 28.738 -0.016 0.000 0.898 183 Q HN 0.567 nan 8.270 nan 0.000 0.426 184 M N 0.213 119.808 119.600 -0.009 0.000 2.132 184 M HA -0.156 4.324 4.480 0.001 0.000 0.263 184 M C 2.158 178.475 176.300 0.028 0.000 1.065 184 M CA 1.279 56.575 55.300 -0.007 0.000 1.122 184 M CB -0.268 32.317 32.600 -0.026 0.000 1.365 184 M HN 0.231 nan 8.290 nan 0.000 0.411 185 L N -0.505 120.740 121.223 0.037 0.000 2.012 185 L HA -0.246 4.095 4.340 0.001 0.000 0.210 185 L C 2.813 179.762 176.870 0.131 0.000 1.073 185 L CA 1.194 56.093 54.840 0.098 0.000 0.748 185 L CB -0.707 41.389 42.059 0.062 0.000 0.891 185 L HN 0.277 nan 8.230 nan 0.000 0.431 186 R N 0.200 120.740 120.500 0.067 0.000 2.083 186 R HA -0.133 4.207 4.340 0.001 0.000 0.237 186 R C 2.238 178.547 176.300 0.014 0.000 1.137 186 R CA 1.387 57.509 56.100 0.037 0.000 0.951 186 R CB -0.884 29.428 30.300 0.020 0.000 0.851 186 R HN 0.384 nan 8.270 nan 0.000 0.434 187 L N 0.265 121.496 121.223 0.013 0.000 2.131 187 L HA -0.119 4.221 4.340 0.001 0.000 0.210 187 L C 1.997 178.866 176.870 -0.002 0.000 1.092 187 L CA 1.106 55.944 54.840 -0.004 0.000 0.759 187 L CB -0.238 41.815 42.059 -0.011 0.000 0.903 187 L HN 0.039 nan 8.230 nan 0.000 0.435 188 S N -0.708 115.014 115.700 0.037 0.000 2.593 188 S HA 0.187 4.658 4.470 0.001 0.000 0.217 188 S C 1.328 175.845 174.600 -0.138 0.000 0.966 188 S CA 0.663 58.893 58.200 0.051 0.000 0.914 188 S CB 0.409 63.744 63.200 0.225 0.000 0.776 188 S HN 0.647 nan 8.310 nan 0.000 0.523 189 G N 0.516 109.219 108.800 -0.163 0.000 2.131 189 G HA2 -0.238 3.722 3.960 0.001 0.000 0.223 189 G HA3 -0.238 3.722 3.960 0.001 0.000 0.223 189 G C -0.192 174.428 174.900 -0.465 0.000 0.990 189 G CA -0.305 44.640 45.100 -0.259 0.000 0.671 189 G HN 0.498 nan 8.290 nan 0.000 0.521 190 Y N -0.519 119.761 120.300 -0.033 0.000 2.488 190 Y HA 0.725 5.275 4.550 0.001 0.000 0.325 190 Y C 0.739 176.612 175.900 -0.044 0.000 1.204 190 Y CA -1.411 56.632 58.100 -0.094 0.000 1.229 190 Y CB 1.131 39.508 38.460 -0.138 0.000 1.274 190 Y HN 0.009 nan 8.280 nan 0.000 0.493 191 I N 3.783 124.423 120.570 0.116 0.000 2.405 191 I HA 0.291 4.462 4.170 0.001 0.000 0.280 191 I C -2.744 173.523 176.117 0.250 0.000 1.027 191 I CA -3.177 58.206 61.300 0.138 0.000 1.161 191 I CB 0.617 38.655 38.000 0.064 0.000 1.300 191 I HN 0.255 nan 8.210 nan 0.000 0.463 192 P HA 0.316 nan 4.420 nan 0.000 0.280 192 P C -0.561 176.834 177.300 0.158 0.000 1.244 192 P CA -0.246 62.949 63.100 0.158 0.000 0.784 192 P CB 1.038 32.792 31.700 0.090 0.000 0.913 193 I N 2.315 122.976 120.570 0.151 0.000 2.406 193 I HA 0.595 4.766 4.170 0.001 0.000 0.290 193 I C 0.274 176.444 176.117 0.087 0.000 0.999 193 I CA -1.200 60.150 61.300 0.083 0.000 1.124 193 I CB 1.018 39.046 38.000 0.047 0.000 1.289 193 I HN 0.324 nan 8.210 nan 0.000 0.441 194 A N 4.504 127.349 122.820 0.041 0.000 2.356 194 A HA 0.903 5.224 4.320 0.001 0.000 0.323 194 A C -0.183 177.424 177.584 0.038 0.000 1.119 194 A CA -0.472 51.580 52.037 0.026 0.000 0.790 194 A CB 1.443 20.431 19.000 -0.019 0.000 1.273 194 A HN 0.725 nan 8.150 nan 0.000 0.452 195 T N -1.549 112.977 114.554 -0.047 0.000 2.824 195 T HA 0.697 5.048 4.350 0.001 0.000 0.282 195 T C -0.169 174.465 174.700 -0.111 0.000 0.993 195 T CA -0.076 61.966 62.100 -0.098 0.000 0.967 195 T CB 0.234 68.868 68.868 -0.391 0.000 0.960 195 T HN 2.124 nan 8.240 nan 0.000 0.441 196 C N 0.260 119.626 119.300 0.110 0.000 3.260 196 C HA 0.803 5.264 4.460 0.001 0.000 0.366 196 C C -0.169 174.971 174.990 0.249 0.000 1.537 196 C CA -0.977 58.130 59.018 0.150 0.000 1.160 196 C CB 0.831 28.613 27.740 0.069 0.000 1.760 196 C HN 0.908 nan 8.230 nan 0.000 0.432 197 S N 2.030 117.785 115.700 0.092 0.000 2.584 197 S HA 0.413 4.883 4.470 0.001 0.000 0.273 197 S C -1.762 172.579 174.600 -0.432 0.000 1.311 197 S CA -0.277 57.873 58.200 -0.084 0.000 1.034 197 S CB 1.276 64.472 63.200 -0.007 0.000 0.939 197 S HN 0.714 nan 8.310 nan 0.000 0.513 198 P HA -0.221 nan 4.420 nan 0.000 0.218 198 P C 1.090 177.872 177.300 -0.863 0.000 1.152 198 P CA 1.541 63.731 63.100 -1.516 0.000 0.857 198 P CB -0.115 31.111 31.700 -0.790 0.000 0.787 199 H N -2.624 116.204 119.070 -0.403 0.000 2.491 199 H HA 0.048 4.605 4.556 0.001 0.000 0.290 199 H C 1.168 176.423 175.328 -0.120 0.000 1.050 199 H CA 1.113 57.033 56.048 -0.213 0.000 1.309 199 H CB -0.987 28.697 29.762 -0.130 0.000 1.392 199 H HN 0.067 nan 8.280 nan 0.000 0.554 200 N N -0.030 118.333 118.700 -0.562 0.000 2.270 200 N HA -0.002 4.738 4.740 0.001 0.000 0.198 200 N C 0.365 175.899 175.510 0.039 0.000 1.117 200 N CA -0.039 52.850 53.050 -0.268 0.000 0.845 200 N CB -0.071 38.225 38.487 -0.318 0.000 0.980 200 N HN 0.253 nan 8.380 nan 0.000 0.486 201 F N 1.873 121.747 119.950 -0.127 0.000 2.126 201 F HA -0.136 4.392 4.527 0.001 0.000 0.299 201 F C 1.970 177.720 175.800 -0.083 0.000 1.096 201 F CA 0.840 58.779 58.000 -0.102 0.000 1.255 201 F CB -0.617 38.327 39.000 -0.093 0.000 0.997 201 F HN 0.037 nan 8.300 nan 0.000 0.479 202 D N -0.100 120.381 120.400 0.135 0.000 2.117 202 D HA -0.138 4.502 4.640 0.001 0.000 0.197 202 D C 2.394 178.705 176.300 0.018 0.000 0.987 202 D CA 0.693 54.725 54.000 0.053 0.000 0.829 202 D CB -0.671 40.150 40.800 0.034 0.000 0.961 202 D HN 0.164 nan 8.370 nan 0.000 0.460 203 L N 1.175 122.405 121.223 0.011 0.000 1.989 203 L HA -0.144 4.196 4.340 0.001 0.000 0.211 203 L C 2.141 179.010 176.870 -0.001 0.000 1.071 203 L CA 2.139 56.971 54.840 -0.013 0.000 0.749 203 L CB -0.996 41.043 42.059 -0.033 0.000 0.890 203 L HN -0.010 nan 8.230 nan 0.000 0.431 204 A N -0.514 122.315 122.820 0.015 0.000 1.883 204 A HA -0.265 4.055 4.320 0.001 0.000 0.217 204 A C 2.326 179.899 177.584 -0.018 0.000 1.186 204 A CA 2.231 54.271 52.037 0.005 0.000 0.624 204 A CB -0.618 18.383 19.000 0.001 0.000 0.822 204 A HN 0.563 nan 8.150 nan 0.000 0.444 205 K N 0.281 120.661 120.400 -0.033 0.000 2.097 205 K HA -0.130 4.190 4.320 0.001 0.000 0.206 205 K C 2.342 178.927 176.600 -0.025 0.000 1.049 205 K CA 1.589 57.850 56.287 -0.043 0.000 0.933 205 K CB -0.263 32.203 32.500 -0.057 0.000 0.717 205 K HN 0.674 nan 8.250 nan 0.000 0.442 206 S N 0.732 116.420 115.700 -0.020 0.000 2.442 206 S HA -0.063 4.407 4.470 0.001 0.000 0.236 206 S C 1.621 176.208 174.600 -0.023 0.000 1.007 206 S CA 0.672 58.858 58.200 -0.023 0.000 0.965 206 S CB 0.005 63.188 63.200 -0.029 0.000 0.773 206 S HN 0.150 nan 8.310 nan 0.000 0.504 207 R N 0.576 121.068 120.500 -0.015 0.000 2.393 207 R HA 0.352 4.692 4.340 0.001 0.000 0.244 207 R C 1.416 177.716 176.300 -0.001 0.000 0.920 207 R CA 0.602 56.698 56.100 -0.007 0.000 1.076 207 R CB 0.077 30.383 30.300 0.011 0.000 1.119 207 R HN 0.631 nan 8.270 nan 0.000 0.524 208 G N -0.138 108.661 108.800 -0.002 0.000 2.260 208 G HA2 -0.202 3.758 3.960 0.001 0.000 0.179 208 G HA3 -0.202 3.758 3.960 0.001 0.000 0.179 208 G C 0.183 175.092 174.900 0.016 0.000 1.002 208 G CA -0.185 44.919 45.100 0.008 0.000 0.677 208 G HN 0.430 nan 8.290 nan 0.000 0.486 209 A N 0.756 123.576 122.820 -0.000 0.000 2.492 209 A HA 0.598 4.918 4.320 0.001 0.000 0.254 209 A C 1.140 178.713 177.584 -0.018 0.000 1.091 209 A CA 1.263 53.294 52.037 -0.009 0.000 0.768 209 A CB 0.405 19.373 19.000 -0.054 0.000 1.028 209 A HN 0.576 nan 8.150 nan 0.000 0.498 210 E N 1.523 121.741 120.200 0.028 0.000 2.072 210 E HA -0.107 4.243 4.350 0.001 0.000 0.191 210 E C 0.173 176.749 176.600 -0.040 0.000 0.985 210 E CA 1.032 57.463 56.400 0.051 0.000 0.801 210 E CB 0.152 29.964 29.700 0.186 0.000 0.750 210 E HN 0.706 nan 8.360 nan 0.000 0.452 211 E N -0.172 119.940 120.200 -0.146 0.000 2.393 211 E HA 0.383 4.733 4.350 0.001 0.000 0.273 211 E C -1.731 174.546 176.600 -0.539 0.000 0.918 211 E CA -0.741 55.416 56.400 -0.405 0.000 0.773 211 E CB 2.300 31.670 29.700 -0.549 0.000 1.275 211 E HN 0.028 nan 8.360 nan 0.000 0.451 212 V N 2.550 121.947 119.914 -0.862 0.000 2.925 212 V HA 0.719 4.839 4.120 0.001 0.000 0.311 212 V C -1.673 173.668 176.094 -1.254 0.000 1.104 212 V CA -0.500 61.304 62.300 -0.827 0.000 0.954 212 V CB 1.396 32.820 31.823 -0.665 0.000 1.022 212 V HN 0.557 nan 8.190 nan 0.000 0.427 213 F N 2.671 122.357 119.950 -0.440 0.000 2.588 213 F HA 0.468 4.995 4.527 0.001 0.000 0.310 213 F C -0.143 175.701 175.800 0.073 0.000 1.082 213 F CA -0.800 57.069 58.000 -0.218 0.000 0.929 213 F CB 1.562 40.502 39.000 -0.099 0.000 1.254 213 F HN 0.477 nan 8.300 nan 0.000 0.455 214 D N 1.651 122.324 120.400 0.454 0.000 2.358 214 D HA -0.035 4.606 4.640 0.001 0.000 0.258 214 D C 0.824 177.157 176.300 0.055 0.000 1.223 214 D CA 0.031 54.180 54.000 0.248 0.000 0.886 214 D CB 0.466 41.354 40.800 0.147 0.000 1.120 214 D HN 0.556 nan 8.370 nan 0.000 0.482 215 Y N 3.268 123.540 120.300 -0.047 0.000 2.465 215 Y HA -0.074 4.476 4.550 0.001 0.000 0.289 215 Y C 1.638 177.518 175.900 -0.033 0.000 1.150 215 Y CA 0.786 58.769 58.100 -0.194 0.000 1.293 215 Y CB -0.295 37.897 38.460 -0.447 0.000 0.977 215 Y HN 0.276 nan 8.280 nan 0.000 0.556 216 R N 1.247 121.456 120.500 -0.486 0.000 2.276 216 R HA 0.264 4.604 4.340 0.001 0.000 0.203 216 R C 0.951 177.220 176.300 -0.051 0.000 1.017 216 R CA 0.363 56.301 56.100 -0.269 0.000 1.010 216 R CB -0.111 29.967 30.300 -0.370 0.000 0.900 216 R HN 0.343 nan 8.270 nan 0.000 0.469 217 A N 3.397 126.219 122.820 0.002 0.000 2.520 217 A HA 0.174 4.494 4.320 0.001 0.000 0.245 217 A C -2.013 175.622 177.584 0.086 0.000 1.072 217 A CA -1.208 50.863 52.037 0.058 0.000 0.761 217 A CB -0.199 18.862 19.000 0.102 0.000 1.004 217 A HN -0.003 nan 8.150 nan 0.000 0.499 218 P HA 0.060 nan 4.420 nan 0.000 0.267 218 P C -0.342 176.996 177.300 0.064 0.000 1.205 218 P CA 0.078 63.217 63.100 0.064 0.000 0.765 218 P CB 0.261 31.988 31.700 0.044 0.000 0.828 219 N N 0.120 118.860 118.700 0.066 0.000 2.741 219 N HA -0.184 4.556 4.740 0.001 0.000 0.250 219 N C 0.772 176.296 175.510 0.022 0.000 1.115 219 N CA 0.443 53.513 53.050 0.033 0.000 0.724 219 N CB -1.688 36.807 38.487 0.012 0.000 1.090 219 N HN 0.350 nan 8.380 nan 0.000 0.558 220 L N 0.170 121.451 121.223 0.097 0.000 2.127 220 L HA -0.028 4.312 4.340 0.001 0.000 0.211 220 L C 2.244 179.088 176.870 -0.043 0.000 1.089 220 L CA 2.500 57.396 54.840 0.092 0.000 0.757 220 L CB -0.635 41.603 42.059 0.297 0.000 0.899 220 L HN 0.356 nan 8.230 nan 0.000 0.434 221 A N -1.032 121.668 122.820 -0.200 0.000 1.972 221 A HA -0.278 4.042 4.320 0.001 0.000 0.219 221 A C 2.243 179.663 177.584 -0.274 0.000 1.169 221 A CA 1.696 53.420 52.037 -0.522 0.000 0.635 221 A CB -0.624 17.948 19.000 -0.712 0.000 0.810 221 A HN 0.596 nan 8.150 nan 0.000 0.446 222 Q N -0.208 119.494 119.800 -0.164 0.000 2.079 222 Q HA -0.111 4.229 4.340 0.001 0.000 0.200 222 Q C 1.950 177.891 176.000 -0.100 0.000 0.974 222 Q CA 2.565 58.303 55.803 -0.108 0.000 0.840 222 Q CB -0.966 27.734 28.738 -0.064 0.000 0.898 222 Q HN 0.541 nan 8.270 nan 0.000 0.430 223 T N 1.327 115.811 114.554 -0.116 0.000 2.684 223 T HA -0.121 4.229 4.350 0.001 0.000 0.267 223 T C 1.608 176.205 174.700 -0.172 0.000 1.036 223 T CA 1.469 63.492 62.100 -0.129 0.000 1.148 223 T CB -0.203 68.555 68.868 -0.183 0.000 0.863 223 T HN 0.221 nan 8.240 nan 0.000 0.436 224 I N 1.250 121.658 120.570 -0.270 0.000 2.226 224 I HA -0.092 4.079 4.170 0.001 0.000 0.245 224 I C 2.536 178.597 176.117 -0.094 0.000 1.100 224 I CA 1.337 62.498 61.300 -0.232 0.000 1.374 224 I CB -1.097 36.773 38.000 -0.215 0.000 1.057 224 I HN 0.242 nan 8.210 nan 0.000 0.413 225 R N 0.216 120.653 120.500 -0.106 0.000 2.083 225 R HA -0.148 4.193 4.340 0.001 0.000 0.237 225 R C 2.309 178.593 176.300 -0.026 0.000 1.137 225 R CA 2.084 58.145 56.100 -0.065 0.000 0.951 225 R CB -0.583 29.669 30.300 -0.079 0.000 0.851 225 R HN 0.356 nan 8.270 nan 0.000 0.434 226 T N 0.198 114.740 114.554 -0.020 0.000 2.746 226 T HA -0.197 4.153 4.350 0.001 0.000 0.267 226 T C 1.483 176.195 174.700 0.020 0.000 1.039 226 T CA 1.302 63.403 62.100 0.001 0.000 1.142 226 T CB -0.425 68.444 68.868 0.002 0.000 0.866 226 T HN 0.320 nan 8.240 nan 0.000 0.444 227 Y N 2.350 122.592 120.300 -0.097 0.000 2.165 227 Y HA -0.210 4.340 4.550 0.001 0.000 0.286 227 Y C 2.451 178.234 175.900 -0.196 0.000 1.155 227 Y CA 1.691 59.718 58.100 -0.122 0.000 1.164 227 Y CB -0.260 38.118 38.460 -0.137 0.000 0.978 227 Y HN 0.288 nan 8.280 nan 0.000 0.513 228 T N -2.654 111.901 114.554 0.000 0.000 3.206 228 T HA 0.140 4.490 4.350 0.001 0.000 0.253 228 T C 0.280 175.024 174.700 0.074 0.000 1.042 228 T CA -0.023 62.069 62.100 -0.014 0.000 0.931 228 T CB -0.116 68.773 68.868 0.035 0.000 1.029 228 T HN 0.205 nan 8.240 nan 0.000 0.564 229 K N 1.472 121.887 120.400 0.024 0.000 3.071 229 K HA -0.233 4.087 4.320 0.001 0.000 0.265 229 K C 0.385 176.998 176.600 0.023 0.000 1.060 229 K CA 0.818 57.120 56.287 0.026 0.000 0.767 229 K CB -2.775 29.753 32.500 0.047 0.000 1.241 229 K HN 0.599 nan 8.250 nan 0.000 0.486 230 N N 0.087 118.793 118.700 0.010 0.000 2.693 230 N HA -0.213 4.527 4.740 0.001 0.000 0.249 230 N C -0.389 175.121 175.510 0.000 0.000 1.119 230 N CA 1.380 54.427 53.050 -0.005 0.000 0.717 230 N CB -0.822 37.657 38.487 -0.013 0.000 1.071 230 N HN 0.623 nan 8.380 nan 0.000 0.555 231 N N -0.388 118.327 118.700 0.025 0.000 2.466 231 N HA 0.187 4.927 4.740 0.001 0.000 0.272 231 N C -0.977 174.558 175.510 0.042 0.000 1.455 231 N CA -0.486 52.578 53.050 0.022 0.000 0.875 231 N CB 0.139 38.646 38.487 0.033 0.000 1.372 231 N HN 0.287 nan 8.380 nan 0.000 0.492 232 L N 1.181 122.429 121.223 0.043 0.000 2.477 232 L HA 0.268 4.609 4.340 0.001 0.000 0.272 232 L C 0.876 177.725 176.870 -0.035 0.000 1.157 232 L CA 0.767 55.646 54.840 0.064 0.000 0.889 232 L CB 0.387 42.483 42.059 0.061 0.000 1.158 232 L HN 0.182 nan 8.230 nan 0.000 0.473 233 R N 4.076 124.512 120.500 -0.108 0.000 2.437 233 R HA 0.206 4.546 4.340 0.001 0.000 0.257 233 R C -0.939 175.049 176.300 -0.519 0.000 0.927 233 R CA -0.032 55.848 56.100 -0.367 0.000 1.078 233 R CB 0.433 30.405 30.300 -0.548 0.000 1.161 233 R HN 0.547 nan 8.270 nan 0.000 0.529 234 Y N 0.083 120.402 120.300 0.031 0.000 2.354 234 Y HA 0.551 5.101 4.550 0.001 0.000 0.330 234 Y C -0.456 175.458 175.900 0.023 0.000 1.011 234 Y CA -1.100 57.001 58.100 0.001 0.000 1.099 234 Y CB 2.186 40.610 38.460 -0.060 0.000 1.179 234 Y HN -0.105 nan 8.280 nan 0.000 0.442 235 A N 3.772 126.688 122.820 0.160 0.000 2.353 235 A HA 0.716 5.036 4.320 0.001 0.000 0.299 235 A C -1.995 175.612 177.584 0.037 0.000 1.089 235 A CA -0.599 51.524 52.037 0.143 0.000 0.736 235 A CB 1.064 20.186 19.000 0.204 0.000 1.195 235 A HN 0.665 nan 8.150 nan 0.000 0.447 236 L N 2.417 123.663 121.223 0.037 0.000 2.298 236 L HA 0.573 4.913 4.340 0.001 0.000 0.284 236 L C -0.903 175.976 176.870 0.014 0.000 1.013 236 L CA -0.137 54.679 54.840 -0.040 0.000 0.824 236 L CB 1.393 43.436 42.059 -0.027 0.000 1.221 236 L HN 0.619 nan 8.230 nan 0.000 0.418 237 D N 3.955 124.305 120.400 -0.084 0.000 2.443 237 D HA 0.191 4.831 4.640 0.001 0.000 0.221 237 D C 0.258 176.584 176.300 0.042 0.000 1.097 237 D CA -0.252 53.763 54.000 0.025 0.000 0.865 237 D CB 0.995 41.773 40.800 -0.036 0.000 1.034 237 D HN 0.704 nan 8.370 nan 0.000 0.511 238 C N 4.205 123.565 119.300 0.100 0.000 2.626 238 C HA 0.171 4.632 4.460 0.001 0.000 0.266 238 C C 2.004 177.043 174.990 0.081 0.000 1.317 238 C CA -0.393 58.668 59.018 0.071 0.000 1.716 238 C CB -0.801 26.967 27.740 0.047 0.000 1.819 238 C HN 0.650 nan 8.230 nan 0.000 0.578 239 I N -0.421 120.222 120.570 0.122 0.000 3.194 239 I HA 0.040 4.211 4.170 0.001 0.000 0.271 239 I C 1.049 177.209 176.117 0.072 0.000 1.150 239 I CA 1.053 62.411 61.300 0.097 0.000 1.440 239 I CB -1.647 36.444 38.000 0.152 0.000 1.276 239 I HN 0.156 nan 8.210 nan 0.000 0.457 240 T N 4.190 118.790 114.554 0.076 0.000 3.501 240 T HA -0.130 4.220 4.350 0.001 0.000 0.411 240 T C -0.080 174.663 174.700 0.072 0.000 0.766 240 T CA 0.623 62.782 62.100 0.099 0.000 2.129 240 T CB -1.943 67.001 68.868 0.126 0.000 1.711 240 T HN 0.662 nan 8.240 nan 0.000 0.712 241 N N -1.713 117.008 118.700 0.035 0.000 3.102 241 N HA 0.632 5.372 4.740 0.001 0.000 0.299 241 N C 0.886 176.393 175.510 -0.005 0.000 1.482 241 N CA -0.815 52.249 53.050 0.023 0.000 0.785 241 N CB 0.486 38.984 38.487 0.019 0.000 1.680 241 N HN -0.039 nan 8.380 nan 0.000 0.594 242 V N 0.190 120.102 119.914 -0.004 0.000 2.332 242 V HA -0.220 3.900 4.120 0.001 0.000 0.248 242 V C 1.788 177.855 176.094 -0.045 0.000 1.055 242 V CA 2.183 64.468 62.300 -0.025 0.000 1.038 242 V CB -0.987 30.830 31.823 -0.010 0.000 0.651 242 V HN 0.665 nan 8.190 nan 0.000 0.450 243 E N 0.780 120.967 120.200 -0.022 0.000 2.072 243 E HA -0.138 4.213 4.350 0.001 0.000 0.190 243 E C 2.442 178.985 176.600 -0.095 0.000 0.982 243 E CA 1.508 57.907 56.400 -0.002 0.000 0.803 243 E CB -0.464 29.274 29.700 0.063 0.000 0.755 243 E HN 0.757 nan 8.360 nan 0.000 0.453 244 S N -0.276 115.282 115.700 -0.237 0.000 2.383 244 S HA -0.138 4.332 4.470 0.001 0.000 0.227 244 S C 2.075 176.483 174.600 -0.319 0.000 1.026 244 S CA 1.487 59.292 58.200 -0.659 0.000 0.981 244 S CB -0.756 62.065 63.200 -0.633 0.000 0.818 244 S HN 0.154 nan 8.310 nan 0.000 0.472 245 T N 2.257 116.711 114.554 -0.167 0.000 2.708 245 T HA -0.081 4.269 4.350 0.001 0.000 0.266 245 T C 2.014 176.577 174.700 -0.228 0.000 1.037 245 T CA 1.963 63.911 62.100 -0.254 0.000 1.146 245 T CB -1.112 67.533 68.868 -0.371 0.000 0.865 245 T HN 0.554 nan 8.240 nan 0.000 0.435 246 T N 1.716 116.168 114.554 -0.169 0.000 2.684 246 T HA -0.087 4.264 4.350 0.001 0.000 0.267 246 T C 1.541 176.250 174.700 0.016 0.000 1.036 246 T CA 1.233 63.274 62.100 -0.097 0.000 1.148 246 T CB -0.564 68.273 68.868 -0.052 0.000 0.863 246 T HN 0.374 nan 8.240 nan 0.000 0.436 247 F N 1.055 120.947 119.950 -0.096 0.000 2.102 247 F HA -0.174 4.354 4.527 0.001 0.000 0.298 247 F C 2.520 178.328 175.800 0.012 0.000 1.105 247 F CA 1.032 59.013 58.000 -0.032 0.000 1.239 247 F CB -0.522 38.452 39.000 -0.042 0.000 0.991 247 F HN 0.167 nan 8.300 nan 0.000 0.474 248 C N 0.046 119.498 119.300 0.253 0.000 2.429 248 C HA -0.153 4.307 4.460 0.001 0.000 0.277 248 C C 2.639 177.675 174.990 0.077 0.000 1.262 248 C CA 0.862 60.029 59.018 0.247 0.000 1.733 248 C CB -1.676 26.304 27.740 0.401 0.000 2.010 248 C HN 0.520 nan 8.230 nan 0.000 0.483 249 F N 1.491 121.337 119.950 -0.173 0.000 2.161 249 F HA -0.183 4.344 4.527 0.001 0.000 0.300 249 F C 2.540 178.245 175.800 -0.159 0.000 1.089 249 F CA 1.407 59.296 58.000 -0.185 0.000 1.282 249 F CB -0.373 38.486 39.000 -0.235 0.000 1.010 249 F HN 0.187 nan 8.300 nan 0.000 0.485 250 A N -0.411 122.385 122.820 -0.039 0.000 1.968 250 A HA 0.025 4.345 4.320 0.001 0.000 0.217 250 A C 2.242 179.701 177.584 -0.209 0.000 1.169 250 A CA 1.380 53.333 52.037 -0.140 0.000 0.638 250 A CB -0.959 17.919 19.000 -0.204 0.000 0.812 250 A HN 0.303 nan 8.150 nan 0.000 0.446 251 A N -0.429 122.233 122.820 -0.264 0.000 2.021 251 A HA 0.283 4.604 4.320 0.001 0.000 0.216 251 A C 1.031 178.544 177.584 -0.118 0.000 1.163 251 A CA 0.027 51.926 52.037 -0.231 0.000 0.676 251 A CB -0.361 18.499 19.000 -0.233 0.000 0.818 251 A HN 0.445 nan 8.150 nan 0.000 0.453 252 I N 0.859 121.363 120.570 -0.110 0.000 2.752 252 I HA 0.141 4.311 4.170 0.001 0.000 0.287 252 I C 1.441 177.502 176.117 -0.093 0.000 1.188 252 I CA -0.118 61.120 61.300 -0.104 0.000 1.427 252 I CB 0.577 38.471 38.000 -0.177 0.000 1.365 252 I HN 0.296 nan 8.210 nan 0.000 0.585 253 G N 4.513 113.269 108.800 -0.072 0.000 2.699 253 G HA2 0.028 3.989 3.960 0.001 0.000 0.246 253 G HA3 0.028 3.989 3.960 0.001 0.000 0.246 253 G C 1.023 175.885 174.900 -0.062 0.000 1.219 253 G CA -0.495 44.571 45.100 -0.056 0.000 0.866 253 G HN 0.873 nan 8.290 nan 0.000 0.572 254 R N -0.581 119.891 120.500 -0.046 0.000 2.193 254 R HA 0.071 4.412 4.340 0.001 0.000 0.229 254 R C 1.937 178.210 176.300 -0.044 0.000 1.110 254 R CA 1.455 57.530 56.100 -0.042 0.000 0.988 254 R CB -0.168 30.114 30.300 -0.031 0.000 0.871 254 R HN 0.352 nan 8.270 nan 0.000 0.458 255 A N 0.823 123.614 122.820 -0.048 0.000 2.275 255 A HA 0.445 4.765 4.320 0.001 0.000 0.212 255 A C 0.830 178.374 177.584 -0.068 0.000 1.201 255 A CA 0.377 52.384 52.037 -0.050 0.000 0.843 255 A CB 0.118 19.093 19.000 -0.042 0.000 0.873 255 A HN 0.659 nan 8.150 nan 0.000 0.492 256 G N -2.943 105.805 108.800 -0.087 0.000 2.462 256 G HA2 0.504 4.464 3.960 0.001 0.000 0.685 256 G HA3 0.504 4.464 3.960 0.001 0.000 0.685 256 G C -0.086 174.727 174.900 -0.145 0.000 1.295 256 G CA -0.420 44.611 45.100 -0.115 0.000 0.941 256 G HN 1.883 nan 8.290 nan 0.000 0.554 257 G N -1.820 106.877 108.800 -0.171 0.000 2.428 257 G HA2 0.683 4.643 3.960 0.001 0.000 0.304 257 G HA3 0.683 4.643 3.960 0.001 0.000 0.304 257 G C -1.557 173.262 174.900 -0.135 0.000 1.303 257 G CA 0.145 45.133 45.100 -0.187 0.000 0.825 257 G HN 1.455 nan 8.290 nan 0.000 0.484 258 H N -0.846 118.116 119.070 -0.179 0.000 2.589 258 H HA 0.560 5.117 4.556 0.001 0.000 0.335 258 H C -1.643 173.686 175.328 0.002 0.000 1.019 258 H CA -0.745 55.262 56.048 -0.070 0.000 1.213 258 H CB 1.690 31.439 29.762 -0.022 0.000 1.472 258 H HN 0.540 nan 8.280 nan 0.000 0.508 259 Y N 5.608 125.998 120.300 0.150 0.000 2.335 259 Y HA 0.446 4.997 4.550 0.001 0.000 0.339 259 Y C -1.509 174.484 175.900 0.155 0.000 0.987 259 Y CA -0.574 57.552 58.100 0.044 0.000 1.140 259 Y CB 0.751 39.144 38.460 -0.112 0.000 1.173 259 Y HN 0.362 nan 8.280 nan 0.000 0.486 260 V N 6.610 126.283 119.914 -0.403 0.000 2.487 260 V HA 0.479 4.599 4.120 0.001 0.000 0.298 260 V C -0.605 175.193 176.094 -0.492 0.000 1.028 260 V CA -0.556 61.555 62.300 -0.315 0.000 0.860 260 V CB 1.654 33.348 31.823 -0.215 0.000 0.991 260 V HN 0.895 nan 8.190 nan 0.000 0.427 261 S N 4.753 120.299 115.700 -0.255 0.000 2.664 261 S HA 0.670 5.140 4.470 0.001 0.000 0.304 261 S C 0.421 175.103 174.600 0.137 0.000 1.099 261 S CA -0.851 57.285 58.200 -0.107 0.000 1.003 261 S CB 1.767 64.993 63.200 0.043 0.000 1.092 261 S HN 0.467 nan 8.310 nan 0.000 0.525 262 L N 0.384 121.678 121.223 0.118 0.000 2.509 262 L HA 0.281 4.621 4.340 0.001 0.000 0.222 262 L C 0.191 177.182 176.870 0.202 0.000 1.123 262 L CA 0.267 55.202 54.840 0.158 0.000 0.856 262 L CB -0.472 41.649 42.059 0.103 0.000 0.985 262 L HN 0.572 nan 8.230 nan 0.000 0.456 263 N N -1.057 117.739 118.700 0.160 0.000 2.380 263 N HA 0.397 5.137 4.740 0.001 0.000 0.290 263 N C -2.656 172.716 175.510 -0.230 0.000 1.236 263 N CA -1.704 51.362 53.050 0.027 0.000 0.780 263 N CB 1.544 40.045 38.487 0.024 0.000 1.438 263 N HN -0.347 nan 8.380 nan 0.000 0.491 264 P HA 0.092 nan 4.420 nan 0.000 0.266 264 P C -0.786 176.275 177.300 -0.397 0.000 1.195 264 P CA 0.246 62.574 63.100 -1.287 0.000 0.768 264 P CB 0.050 31.090 31.700 -1.100 0.000 0.838 265 F N 1.884 121.715 119.950 -0.199 0.000 2.425 265 F HA 0.771 5.299 4.527 0.001 0.000 0.331 265 F C -2.150 173.637 175.800 -0.022 0.000 1.085 265 F CA -3.202 54.786 58.000 -0.019 0.000 1.028 265 F CB -1.211 37.872 39.000 0.137 0.000 1.177 265 F HN 0.163 nan 8.300 nan 0.000 0.487 266 P HA 0.185 nan 4.420 nan 0.000 0.274 266 P C -0.607 176.744 177.300 0.085 0.000 1.260 266 P CA -0.453 62.689 63.100 0.071 0.000 0.793 266 P CB 0.571 32.302 31.700 0.051 0.000 1.048 272 R N 0.046 120.571 120.500 0.042 0.000 2.265 272 R HA 0.230 4.571 4.340 0.001 0.000 0.194 272 R C 0.400 176.721 176.300 0.036 0.000 0.931 272 R CA -0.444 55.676 56.100 0.033 0.000 1.032 272 R CB 0.078 30.387 30.300 0.016 0.000 0.980 272 R HN 0.184 nan 8.270 nan 0.000 0.497 273 K N 1.928 122.363 120.400 0.059 0.000 2.504 273 K HA -0.066 4.254 4.320 0.001 0.000 0.278 273 K C 0.275 176.881 176.600 0.011 0.000 1.025 273 K CA 0.623 56.934 56.287 0.039 0.000 1.093 273 K CB 0.315 32.874 32.500 0.099 0.000 0.873 273 K HN 0.114 nan 8.250 nan 0.000 0.483 274 M N 4.085 123.665 119.600 -0.032 0.000 3.705 274 M HA 0.010 4.491 4.480 0.001 0.000 0.191 274 M C -0.353 175.890 176.300 -0.094 0.000 1.570 274 M CA 0.042 55.312 55.300 -0.050 0.000 1.714 274 M CB -0.113 32.455 32.600 -0.054 0.000 1.148 274 M HN -0.043 nan 8.290 nan 0.000 0.547 275 V N 0.351 120.206 119.914 -0.099 0.000 2.448 275 V HA 0.368 4.488 4.120 0.001 0.000 0.295 275 V C 0.473 176.506 176.094 -0.102 0.000 1.025 275 V CA -0.881 61.308 62.300 -0.185 0.000 0.859 275 V CB 1.830 33.378 31.823 -0.458 0.000 0.988 275 V HN 0.617 nan 8.190 nan 0.000 0.431 276 T N 1.151 115.602 114.554 -0.171 0.000 2.913 276 T HA 0.674 5.024 4.350 0.001 0.000 0.287 276 T C 0.045 174.722 174.700 -0.038 0.000 1.008 276 T CA -0.407 61.581 62.100 -0.187 0.000 1.067 276 T CB 1.520 70.117 68.868 -0.451 0.000 0.996 276 T HN 0.869 nan 8.240 nan 0.000 0.513 277 T N -0.826 113.815 114.554 0.146 0.000 2.909 277 T HA 0.676 5.027 4.350 0.001 0.000 0.299 277 T C -1.708 173.252 174.700 0.432 0.000 1.073 277 T CA -0.877 61.493 62.100 0.450 0.000 0.999 277 T CB 2.146 71.451 68.868 0.728 0.000 1.098 277 T HN 0.713 nan 8.240 nan 0.000 0.477 278 D N 0.892 121.584 120.400 0.486 0.000 2.599 278 D HA 0.414 5.054 4.640 0.001 0.000 0.252 278 D C -1.031 175.504 176.300 0.392 0.000 1.232 278 D CA -0.520 53.648 54.000 0.279 0.000 0.819 278 D CB 2.201 43.091 40.800 0.150 0.000 1.401 278 D HN 0.795 nan 8.370 nan 0.000 0.429 279 W N -0.357 121.048 121.300 0.176 0.000 3.032 279 W HA 0.423 5.083 4.660 0.001 0.000 0.335 279 W C -0.507 176.043 176.519 0.051 0.000 1.154 279 W CA -1.041 56.386 57.345 0.136 0.000 1.204 279 W CB 0.366 29.944 29.460 0.198 0.000 1.416 279 W HN 0.265 nan 8.180 nan 0.000 0.521 280 T N 0.731 115.499 114.554 0.357 0.000 2.851 280 T HA 0.370 4.720 4.350 0.001 0.000 0.298 280 T C -0.700 174.221 174.700 0.370 0.000 0.977 280 T CA -0.440 61.791 62.100 0.218 0.000 1.126 280 T CB 1.394 70.365 68.868 0.171 0.000 0.916 280 T HN 0.410 nan 8.240 nan 0.000 0.529 281 L N 4.468 125.795 121.223 0.173 0.000 2.277 281 L HA 0.613 4.953 4.340 0.001 0.000 0.284 281 L C 1.164 178.166 176.870 0.219 0.000 1.028 281 L CA 0.028 55.014 54.840 0.243 0.000 0.835 281 L CB 0.573 42.633 42.059 0.002 0.000 1.215 281 L HN 0.893 nan 8.230 nan 0.000 0.425 282 G N 4.941 113.918 108.800 0.296 0.000 2.476 282 G HA2 -0.176 3.785 3.960 0.001 0.000 0.218 282 G HA3 -0.176 3.785 3.960 0.001 0.000 0.218 282 G C -0.920 174.118 174.900 0.231 0.000 1.164 282 G CA 0.932 46.175 45.100 0.239 0.000 0.768 282 G HN 0.655 nan 8.290 nan 0.000 0.560 283 P HA -0.050 nan 4.420 nan 0.000 0.222 283 P C 2.134 179.616 177.300 0.303 0.000 1.147 283 P CA 1.769 65.102 63.100 0.388 0.000 0.790 283 P CB -0.273 31.625 31.700 0.329 0.000 0.780 284 T N -3.044 111.613 114.554 0.172 0.000 2.977 284 T HA -0.156 4.194 4.350 0.001 0.000 0.271 284 T C 1.673 176.417 174.700 0.073 0.000 1.105 284 T CA 0.523 62.688 62.100 0.107 0.000 1.116 284 T CB -1.145 67.746 68.868 0.038 0.000 0.878 284 T HN -0.055 nan 8.240 nan 0.000 0.509 285 I N 0.479 121.038 120.570 -0.019 0.000 2.567 285 I HA 0.052 4.223 4.170 0.001 0.000 0.257 285 I C 1.325 177.285 176.117 -0.262 0.000 1.184 285 I CA 0.713 61.924 61.300 -0.148 0.000 1.451 285 I CB -0.450 37.367 38.000 -0.306 0.000 1.089 285 I HN 0.304 nan 8.210 nan 0.000 0.441 286 F N 0.291 120.301 119.950 0.100 0.000 2.754 286 F HA 0.300 4.827 4.527 0.001 0.000 0.297 286 F C 2.003 177.844 175.800 0.070 0.000 1.122 286 F CA 0.483 58.525 58.000 0.069 0.000 1.400 286 F CB -0.619 38.416 39.000 0.058 0.000 1.117 286 F HN 0.102 nan 8.300 nan 0.000 0.587 287 G N 1.050 109.973 108.800 0.206 0.000 2.233 287 G HA2 -0.356 3.605 3.960 0.001 0.000 0.270 287 G HA3 -0.356 3.605 3.960 0.001 0.000 0.270 287 G C 0.773 175.757 174.900 0.140 0.000 1.011 287 G CA 0.759 45.947 45.100 0.146 0.000 0.762 287 G HN 0.492 nan 8.290 nan 0.000 0.511 288 E N -0.578 119.727 120.200 0.175 0.000 2.452 288 E HA 0.427 4.777 4.350 0.001 0.000 0.197 288 E C 1.546 178.205 176.600 0.099 0.000 1.022 288 E CA 0.383 56.856 56.400 0.122 0.000 0.890 288 E CB 0.388 30.150 29.700 0.104 0.000 0.918 288 E HN 1.487 nan 8.360 nan 0.000 0.496 289 G N 0.840 109.707 108.800 0.112 0.000 0.000 289 G HA2 -0.124 3.836 3.960 0.001 0.000 0.000 289 G HA3 -0.124 3.836 3.960 0.001 0.000 0.000 289 G C -0.647 174.324 174.900 0.118 0.000 0.000 289 G CA -0.325 44.831 45.100 0.094 0.000 0.000 289 G HN 0.130 nan 8.290 nan 0.000 0.000 290 S N -2.254 113.514 115.700 0.114 0.000 2.533 290 S HA 0.682 5.152 4.470 0.001 0.000 0.271 290 S C 0.679 175.369 174.600 0.149 0.000 1.143 290 S CA 1.033 59.325 58.200 0.154 0.000 0.891 290 S CB 1.843 65.152 63.200 0.182 0.000 1.105 290 S HN 1.634 nan 8.310 nan 0.000 0.468 291 T N 2.560 117.221 114.554 0.179 0.000 3.067 291 T HA 0.167 4.517 4.350 0.001 0.000 0.257 291 T C -0.061 174.778 174.700 0.233 0.000 1.105 291 T CA 0.313 62.512 62.100 0.165 0.000 1.104 291 T CB -0.144 68.800 68.868 0.127 0.000 0.925 291 T HN 0.542 nan 8.240 nan 0.000 0.498 292 W N 3.653 125.001 121.300 0.081 0.000 2.570 292 W HA 0.574 5.234 4.660 0.001 0.000 0.337 292 W C -2.877 173.732 176.519 0.150 0.000 1.067 292 W CA -2.861 54.543 57.345 0.098 0.000 1.229 292 W CB 1.257 30.769 29.460 0.086 0.000 1.355 292 W HN -0.108 nan 8.180 nan 0.000 0.555 293 P HA 0.337 nan 4.420 nan 0.000 0.286 293 P C -0.846 176.445 177.300 -0.016 0.000 1.261 293 P CA -0.251 62.598 63.100 -0.418 0.000 0.821 293 P CB 1.285 32.677 31.700 -0.513 0.000 1.013 294 A N 4.657 127.541 122.820 0.106 0.000 2.386 294 A HA 0.511 4.832 4.320 0.001 0.000 0.248 294 A C -1.642 175.969 177.584 0.045 0.000 1.082 294 A CA -0.836 51.240 52.037 0.066 0.000 0.789 294 A CB -1.292 17.748 19.000 0.068 0.000 1.025 294 A HN 0.508 nan 8.150 nan 0.000 0.490 295 P HA 0.445 nan 4.420 nan 0.000 0.284 295 P C -0.675 176.677 177.300 0.087 0.000 1.253 295 P CA -0.015 63.070 63.100 -0.025 0.000 0.800 295 P CB 0.481 32.150 31.700 -0.052 0.000 0.961 296 Y N 0.729 121.042 120.300 0.021 0.000 4.174 296 Y HA -0.296 4.254 4.550 0.001 0.000 0.342 296 Y C 1.585 177.493 175.900 0.014 0.000 1.178 296 Y CA 2.138 60.246 58.100 0.014 0.000 1.879 296 Y CB -2.291 36.170 38.460 0.002 0.000 0.896 296 Y HN 0.914 nan 8.280 nan 0.000 0.429 297 G N 0.317 109.198 108.800 0.135 0.000 2.583 297 G HA2 -0.323 3.637 3.960 0.001 0.000 0.292 297 G HA3 -0.323 3.637 3.960 0.001 0.000 0.292 297 G C 0.001 174.927 174.900 0.042 0.000 1.203 297 G CA 0.547 45.691 45.100 0.073 0.000 0.987 297 G HN 0.483 nan 8.290 nan 0.000 0.554 298 R N 0.827 121.351 120.500 0.040 0.000 2.673 298 R HA 0.515 4.855 4.340 0.001 0.000 0.281 298 R C -2.406 173.915 176.300 0.035 0.000 0.991 298 R CA -1.500 54.607 56.100 0.012 0.000 0.896 298 R CB 2.638 32.923 30.300 -0.026 0.000 1.201 298 R HN 0.492 nan 8.270 nan 0.000 0.457 299 P HA 0.096 nan 4.420 nan 0.000 0.274 299 P C -0.056 177.263 177.300 0.032 0.000 1.246 299 P CA -0.305 62.809 63.100 0.023 0.000 0.795 299 P CB 0.537 32.237 31.700 0.001 0.000 1.006 300 G N 0.052 108.877 108.800 0.041 0.000 2.569 300 G HA2 0.457 4.417 3.960 0.001 0.000 0.249 300 G HA3 0.457 4.417 3.960 0.001 0.000 0.249 300 G C -0.473 174.449 174.900 0.036 0.000 1.216 300 G CA -0.148 44.982 45.100 0.050 0.000 0.845 300 G HN 0.688 nan 8.290 nan 0.000 0.568 301 S N -0.284 115.442 115.700 0.044 0.000 2.533 301 S HA 0.317 4.787 4.470 0.001 0.000 0.271 301 S C 0.410 175.039 174.600 0.047 0.000 1.143 301 S CA -0.453 57.767 58.200 0.033 0.000 0.891 301 S CB 2.162 65.372 63.200 0.016 0.000 1.105 301 S HN 0.540 nan 8.310 nan 0.000 0.468 302 E N 2.029 122.254 120.200 0.041 0.000 2.106 302 E HA -0.137 4.213 4.350 0.001 0.000 0.192 302 E C 1.851 178.485 176.600 0.056 0.000 0.984 302 E CA 2.070 58.499 56.400 0.048 0.000 0.806 302 E CB -0.111 29.612 29.700 0.038 0.000 0.750 302 E HN 0.765 nan 8.360 nan 0.000 0.458 303 E N 0.863 121.091 120.200 0.047 0.000 2.077 303 E HA -0.244 4.106 4.350 0.001 0.000 0.193 303 E C 1.832 178.487 176.600 0.091 0.000 0.989 303 E CA 1.445 57.880 56.400 0.058 0.000 0.800 303 E CB -0.551 29.167 29.700 0.030 0.000 0.746 303 E HN 0.469 nan 8.360 nan 0.000 0.452 304 E N 0.763 121.006 120.200 0.072 0.000 2.077 304 E HA -0.128 4.223 4.350 0.001 0.000 0.193 304 E C 2.349 179.040 176.600 0.150 0.000 0.989 304 E CA 0.780 57.242 56.400 0.103 0.000 0.800 304 E CB -0.139 29.597 29.700 0.061 0.000 0.746 304 E HN 0.172 nan 8.360 nan 0.000 0.452 305 R N 1.012 121.580 120.500 0.114 0.000 2.083 305 R HA -0.201 4.140 4.340 0.001 0.000 0.237 305 R C 2.242 178.600 176.300 0.096 0.000 1.137 305 R CA 1.747 57.912 56.100 0.107 0.000 0.951 305 R CB -0.047 30.309 30.300 0.093 0.000 0.851 305 R HN 0.261 nan 8.270 nan 0.000 0.434 306 Q N -0.765 119.092 119.800 0.095 0.000 2.124 306 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 306 Q C 1.956 178.008 176.000 0.087 0.000 0.977 306 Q CA 1.700 57.548 55.803 0.075 0.000 0.850 306 Q CB -0.244 28.537 28.738 0.071 0.000 0.901 306 Q HN 0.347 nan 8.270 nan 0.000 0.429 307 F N 1.118 121.075 119.950 0.011 0.000 2.102 307 F HA -0.133 4.394 4.527 0.001 0.000 0.298 307 F C 2.102 177.916 175.800 0.025 0.000 1.105 307 F CA 1.744 59.749 58.000 0.009 0.000 1.239 307 F CB -0.531 38.469 39.000 0.001 0.000 0.991 307 F HN 0.026 nan 8.300 nan 0.000 0.474 308 G N -0.409 108.419 108.800 0.047 0.000 2.440 308 G HA2 -0.340 3.620 3.960 0.001 0.000 0.218 308 G HA3 -0.340 3.620 3.960 0.001 0.000 0.218 308 G C 1.545 176.426 174.900 -0.031 0.000 1.154 308 G CA 0.936 46.023 45.100 -0.020 0.000 0.767 308 G HN 0.510 nan 8.290 nan 0.000 0.552 309 E N 0.276 120.450 120.200 -0.043 0.000 2.072 309 E HA -0.142 4.208 4.350 0.001 0.000 0.191 309 E C 1.906 178.461 176.600 -0.075 0.000 0.985 309 E CA 1.208 57.577 56.400 -0.051 0.000 0.801 309 E CB -0.036 29.637 29.700 -0.044 0.000 0.750 309 E HN 0.281 nan 8.360 nan 0.000 0.452 310 D N 0.680 121.002 120.400 -0.130 0.000 2.097 310 D HA -0.177 4.463 4.640 0.001 0.000 0.195 310 D C 2.036 178.194 176.300 -0.235 0.000 0.989 310 D CA 0.758 54.659 54.000 -0.166 0.000 0.827 310 D CB -0.429 40.270 40.800 -0.168 0.000 0.966 310 D HN 0.192 nan 8.370 nan 0.000 0.456 311 L N -0.547 120.435 121.223 -0.402 0.000 2.042 311 L HA -0.152 4.188 4.340 0.001 0.000 0.210 311 L C 1.980 178.675 176.870 -0.291 0.000 1.076 311 L CA 1.696 56.278 54.840 -0.429 0.000 0.749 311 L CB -0.667 41.037 42.059 -0.591 0.000 0.893 311 L HN 0.086 nan 8.230 nan 0.000 0.432 312 W N -0.037 121.103 121.300 -0.267 0.000 2.436 312 W HA -0.024 4.636 4.660 0.000 0.000 0.284 312 W C 2.947 179.342 176.519 -0.206 0.000 1.225 312 W CA 1.581 58.791 57.345 -0.226 0.000 1.271 312 W CB -0.197 29.116 29.460 -0.245 0.000 1.114 312 W HN 0.119 nan 8.180 nan 0.000 0.559 313 R N 0.437 120.919 120.500 -0.029 0.000 2.081 313 R HA -0.156 4.184 4.340 0.001 0.000 0.235 313 R C 1.912 178.153 176.300 -0.099 0.000 1.131 313 R CA 1.965 58.019 56.100 -0.076 0.000 0.960 313 R CB -0.632 29.615 30.300 -0.089 0.000 0.856 313 R HN 0.158 nan 8.270 nan 0.000 0.436 314 I N 0.539 121.031 120.570 -0.130 0.000 2.163 314 I HA -0.224 3.946 4.170 0.001 0.000 0.240 314 I C 2.555 178.581 176.117 -0.152 0.000 1.081 314 I CA 1.400 62.621 61.300 -0.131 0.000 1.353 314 I CB -0.373 37.542 38.000 -0.141 0.000 1.054 314 I HN 0.308 nan 8.210 nan 0.000 0.407 315 A N 0.799 123.476 122.820 -0.238 0.000 1.933 315 A HA -0.110 4.211 4.320 0.001 0.000 0.218 315 A C 2.426 179.893 177.584 -0.194 0.000 1.175 315 A CA 1.790 53.657 52.037 -0.283 0.000 0.628 315 A CB -1.479 17.204 19.000 -0.529 0.000 0.814 315 A HN 0.478 nan 8.150 nan 0.000 0.444 316 G N -0.823 107.885 108.800 -0.154 0.000 2.440 316 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 316 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 316 G C 1.626 176.528 174.900 0.004 0.000 1.154 316 G CA 1.418 46.514 45.100 -0.006 0.000 0.767 316 G HN 0.546 nan 8.290 nan 0.000 0.552 317 Q N 0.191 119.969 119.800 -0.037 0.000 2.079 317 Q HA 0.075 4.415 4.340 0.001 0.000 0.200 317 Q C 2.545 178.525 176.000 -0.033 0.000 0.974 317 Q CA 1.069 56.852 55.803 -0.032 0.000 0.840 317 Q CB -0.452 28.258 28.738 -0.045 0.000 0.898 317 Q HN 0.517 nan 8.270 nan 0.000 0.430 318 L N -0.855 120.336 121.223 -0.052 0.000 2.046 318 L HA -0.174 4.167 4.340 0.001 0.000 0.208 318 L C 2.268 179.116 176.870 -0.037 0.000 1.077 318 L CA 0.926 55.736 54.840 -0.051 0.000 0.747 318 L CB -0.589 41.428 42.059 -0.071 0.000 0.896 318 L HN 0.111 nan 8.230 nan 0.000 0.432 319 V N -0.125 119.773 119.914 -0.027 0.000 2.295 319 V HA -0.284 3.836 4.120 0.001 0.000 0.246 319 V C 2.532 178.625 176.094 -0.003 0.000 1.049 319 V CA 2.003 64.299 62.300 -0.007 0.000 1.024 319 V CB -0.475 31.369 31.823 0.036 0.000 0.648 319 V HN 0.437 nan 8.190 nan 0.000 0.447 320 E N 0.814 121.021 120.200 0.011 0.000 2.097 320 E HA -0.247 4.103 4.350 0.001 0.000 0.196 320 E C 1.587 178.182 176.600 -0.008 0.000 1.000 320 E CA 1.824 58.229 56.400 0.007 0.000 0.804 320 E CB -0.320 29.389 29.700 0.014 0.000 0.740 320 E HN 0.594 nan 8.360 nan 0.000 0.454 321 D N -1.339 119.053 120.400 -0.015 0.000 2.349 321 D HA 0.122 4.762 4.640 0.001 0.000 0.224 321 D C 0.917 177.204 176.300 -0.022 0.000 1.029 321 D CA 0.911 54.899 54.000 -0.019 0.000 0.879 321 D CB 0.253 41.040 40.800 -0.023 0.000 0.906 321 D HN 0.365 nan 8.370 nan 0.000 0.528 322 G N 1.342 110.129 108.800 -0.023 0.000 2.143 322 G HA2 -0.387 3.573 3.960 0.001 0.000 0.248 322 G HA3 -0.387 3.573 3.960 0.001 0.000 0.248 322 G C 1.157 176.037 174.900 -0.032 0.000 0.991 322 G CA 0.175 45.258 45.100 -0.027 0.000 0.689 322 G HN 0.354 nan 8.290 nan 0.000 0.522 323 R N -1.387 119.093 120.500 -0.033 0.000 2.280 323 R HA 0.412 4.752 4.340 0.001 0.000 0.195 323 R C 0.402 176.678 176.300 -0.040 0.000 0.935 323 R CA 0.363 56.441 56.100 -0.036 0.000 1.033 323 R CB 0.348 30.627 30.300 -0.035 0.000 0.964 323 R HN 0.347 nan 8.270 nan 0.000 0.489 324 L N 0.987 122.185 121.223 -0.042 0.000 2.404 324 L HA 0.331 4.672 4.340 0.001 0.000 0.272 324 L C -0.796 176.050 176.870 -0.041 0.000 0.980 324 L CA -1.019 53.794 54.840 -0.045 0.000 0.836 324 L CB 1.941 43.965 42.059 -0.058 0.000 1.238 324 L HN -0.169 nan 8.230 nan 0.000 0.408 325 V N 1.221 121.102 119.914 -0.055 0.000 2.630 325 V HA 0.663 4.783 4.120 0.001 0.000 0.305 325 V C -0.069 175.979 176.094 -0.078 0.000 1.046 325 V CA -0.598 61.642 62.300 -0.099 0.000 0.934 325 V CB 1.283 32.997 31.823 -0.182 0.000 1.003 325 V HN 0.955 nan 8.190 nan 0.000 0.451 326 H N 0.929 120.000 119.070 0.001 0.000 2.757 326 H HA 0.472 5.028 4.556 0.001 0.000 0.370 326 H C 0.084 175.462 175.328 0.084 0.000 1.172 326 H CA 0.168 56.238 56.048 0.038 0.000 1.426 326 H CB 0.001 29.774 29.762 0.019 0.000 1.438 326 H HN 0.955 nan 8.280 nan 0.000 0.612 327 H N 1.328 120.480 119.070 0.137 0.000 2.771 327 H HA 0.180 4.737 4.556 0.001 0.000 0.364 327 H C -2.185 173.252 175.328 0.181 0.000 1.133 327 H CA -1.854 54.249 56.048 0.093 0.000 1.423 327 H CB 0.383 30.200 29.762 0.092 0.000 1.425 327 H HN 0.612 nan 8.280 nan 0.000 0.606 328 P HA 0.022 nan 4.420 nan 0.000 0.267 328 P C -0.555 176.770 177.300 0.042 0.000 1.200 328 P CA 0.285 63.351 63.100 -0.057 0.000 0.772 328 P CB 0.507 32.098 31.700 -0.182 0.000 0.855 329 L N 3.013 124.292 121.223 0.094 0.000 2.309 329 L HA 0.522 4.863 4.340 0.001 0.000 0.282 329 L C 0.832 177.724 176.870 0.037 0.000 1.036 329 L CA -0.622 54.256 54.840 0.063 0.000 0.806 329 L CB 1.313 43.379 42.059 0.013 0.000 1.220 329 L HN 0.306 nan 8.230 nan 0.000 0.429 330 R N 2.497 123.020 120.500 0.039 0.000 2.310 330 R HA 0.490 4.830 4.340 0.001 0.000 0.316 330 R C -1.507 174.802 176.300 0.015 0.000 1.004 330 R CA -0.438 55.678 56.100 0.026 0.000 0.900 330 R CB 1.141 31.462 30.300 0.034 0.000 1.152 330 R HN 0.437 nan 8.270 nan 0.000 0.513 331 V N 5.274 125.189 119.914 0.002 0.000 2.432 331 V HA 0.334 4.455 4.120 0.001 0.000 0.275 331 V C -0.172 175.909 176.094 -0.022 0.000 1.043 331 V CA -0.623 61.669 62.300 -0.013 0.000 0.925 331 V CB 1.601 33.411 31.823 -0.020 0.000 0.985 331 V HN 0.448 nan 8.190 nan 0.000 0.466 332 V N 5.272 125.163 119.914 -0.038 0.000 2.448 332 V HA 0.397 4.518 4.120 0.001 0.000 0.295 332 V C -0.271 175.746 176.094 -0.129 0.000 1.025 332 V CA -0.806 61.459 62.300 -0.059 0.000 0.859 332 V CB 1.886 33.697 31.823 -0.020 0.000 0.988 332 V HN 0.838 nan 8.190 nan 0.000 0.431 333 Q N 3.436 123.138 119.800 -0.163 0.000 2.274 333 Q HA 0.726 5.066 4.340 0.001 0.000 0.256 333 Q C 0.328 176.067 176.000 -0.436 0.000 0.927 333 Q CA -0.071 55.603 55.803 -0.214 0.000 0.939 333 Q CB 1.963 30.616 28.738 -0.142 0.000 1.201 333 Q HN 1.022 nan 8.270 nan 0.000 0.426 334 G N 0.530 109.048 108.800 -0.471 0.000 2.325 334 G HA2 0.519 4.480 3.960 0.001 0.000 0.295 334 G HA3 0.519 4.480 3.960 0.001 0.000 0.295 334 G C -0.983 173.722 174.900 -0.326 0.000 1.274 334 G CA -0.152 44.492 45.100 -0.759 0.000 0.857 334 G HN 0.669 nan 8.290 nan 0.000 0.499 335 G N -1.613 107.137 108.800 -0.083 0.000 3.122 335 G HA2 0.536 4.497 3.960 0.001 0.000 0.180 335 G HA3 0.536 4.497 3.960 0.001 0.000 0.180 335 G C 0.314 175.198 174.900 -0.027 0.000 1.279 335 G CA -0.397 44.705 45.100 0.003 0.000 0.987 335 G HN 0.389 nan 8.290 nan 0.000 0.589 336 F N -0.506 119.452 119.950 0.012 0.000 2.293 336 F HA 0.049 4.576 4.527 0.000 0.000 0.300 336 F C 2.259 178.039 175.800 -0.033 0.000 1.086 336 F CA 1.377 59.356 58.000 -0.034 0.000 1.375 336 F CB 0.192 39.170 39.000 -0.037 0.000 1.045 336 F HN 0.396 nan 8.300 nan 0.000 0.516 337 D N -0.924 119.561 120.400 0.142 0.000 2.178 337 D HA -0.169 4.471 4.640 0.001 0.000 0.202 337 D C 2.114 178.358 176.300 -0.094 0.000 0.974 337 D CA 1.174 55.178 54.000 0.008 0.000 0.841 337 D CB -0.146 40.630 40.800 -0.040 0.000 0.953 337 D HN 0.306 nan 8.370 nan 0.000 0.478 338 H N -0.299 118.728 119.070 -0.071 0.000 2.421 338 H HA -0.067 4.490 4.556 0.001 0.000 0.298 338 H C 2.236 177.468 175.328 -0.160 0.000 1.087 338 H CA 0.965 56.950 56.048 -0.104 0.000 1.330 338 H CB 0.098 29.793 29.762 -0.112 0.000 1.388 338 H HN 0.313 nan 8.280 nan 0.000 0.526 339 I N 0.911 121.397 120.570 -0.140 0.000 2.202 339 I HA -0.243 3.927 4.170 0.001 0.000 0.242 339 I C 2.724 178.710 176.117 -0.219 0.000 1.091 339 I CA 1.103 62.208 61.300 -0.325 0.000 1.368 339 I CB -0.203 37.413 38.000 -0.640 0.000 1.058 339 I HN 0.089 nan 8.210 nan 0.000 0.410 340 K N 0.853 121.179 120.400 -0.123 0.000 2.063 340 K HA -0.256 4.064 4.320 0.001 0.000 0.208 340 K C 2.185 178.753 176.600 -0.054 0.000 1.048 340 K CA 1.714 57.966 56.287 -0.058 0.000 0.928 340 K CB -0.036 32.452 32.500 -0.020 0.000 0.713 340 K HN 0.364 nan 8.250 nan 0.000 0.442 341 Q N -0.885 118.872 119.800 -0.071 0.000 2.079 341 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 341 Q C 2.119 178.096 176.000 -0.039 0.000 0.974 341 Q CA 1.383 57.148 55.803 -0.062 0.000 0.840 341 Q CB -0.134 28.546 28.738 -0.097 0.000 0.898 341 Q HN 0.510 nan 8.270 nan 0.000 0.430 342 G N 0.664 109.437 108.800 -0.046 0.000 2.418 342 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 342 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 342 G C 1.375 176.271 174.900 -0.007 0.000 1.158 342 G CA 0.703 45.786 45.100 -0.028 0.000 0.771 342 G HN 0.191 nan 8.290 nan 0.000 0.545 343 M N 0.128 119.719 119.600 -0.015 0.000 2.159 343 M HA -0.030 4.450 4.480 0.001 0.000 0.263 343 M C 2.469 178.784 176.300 0.025 0.000 1.063 343 M CA 1.068 56.385 55.300 0.028 0.000 1.110 343 M CB -0.152 32.475 32.600 0.045 0.000 1.374 343 M HN 0.101 nan 8.290 nan 0.000 0.411 344 E N 0.264 120.469 120.200 0.007 0.000 2.106 344 E HA -0.133 4.218 4.350 0.001 0.000 0.192 344 E C 2.002 178.608 176.600 0.011 0.000 0.984 344 E CA 1.081 57.484 56.400 0.006 0.000 0.806 344 E CB -0.293 29.404 29.700 -0.005 0.000 0.750 344 E HN 0.327 nan 8.360 nan 0.000 0.458 345 L N 0.338 121.568 121.223 0.011 0.000 2.046 345 L HA -0.140 4.200 4.340 0.001 0.000 0.208 345 L C 2.363 179.250 176.870 0.029 0.000 1.077 345 L CA 1.097 55.947 54.840 0.017 0.000 0.747 345 L CB -0.585 41.484 42.059 0.017 0.000 0.896 345 L HN -0.057 nan 8.230 nan 0.000 0.432 346 V N -0.836 119.099 119.914 0.036 0.000 2.323 346 V HA -0.237 3.884 4.120 0.001 0.000 0.244 346 V C 2.673 178.791 176.094 0.041 0.000 1.041 346 V CA 1.689 64.017 62.300 0.047 0.000 1.025 346 V CB -0.590 31.270 31.823 0.062 0.000 0.656 346 V HN 0.441 nan 8.190 nan 0.000 0.451 347 R N 0.519 121.040 120.500 0.034 0.000 2.105 347 R HA -0.182 4.158 4.340 0.001 0.000 0.239 347 R C 1.999 178.312 176.300 0.023 0.000 1.135 347 R CA 1.597 57.713 56.100 0.026 0.000 0.967 347 R CB -0.120 30.192 30.300 0.020 0.000 0.861 347 R HN 0.430 nan 8.270 nan 0.000 0.442 348 K N -0.700 119.714 120.400 0.022 0.000 2.505 348 K HA 0.075 4.396 4.320 0.001 0.000 0.192 348 K C 0.486 177.102 176.600 0.027 0.000 1.025 348 K CA 0.497 56.796 56.287 0.020 0.000 1.086 348 K CB 0.463 32.972 32.500 0.016 0.000 0.840 348 K HN 0.462 nan 8.250 nan 0.000 0.514 349 G N 2.113 110.933 108.800 0.033 0.000 2.273 349 G HA2 -0.299 3.662 3.960 0.001 0.000 0.280 349 G HA3 -0.299 3.662 3.960 0.001 0.000 0.280 349 G C 0.263 175.190 174.900 0.044 0.000 1.047 349 G CA 0.425 45.550 45.100 0.041 0.000 0.869 349 G HN 0.490 nan 8.290 nan 0.000 0.502 350 E N -1.212 119.013 120.200 0.040 0.000 2.479 350 E HA 0.278 4.629 4.350 0.001 0.000 0.193 350 E C 1.052 177.679 176.600 0.045 0.000 1.049 350 E CA -0.128 56.294 56.400 0.036 0.000 0.870 350 E CB 0.163 29.878 29.700 0.025 0.000 0.944 350 E HN 0.577 nan 8.360 nan 0.000 0.492 351 L N 0.526 121.785 121.223 0.060 0.000 2.295 351 L HA 0.344 4.685 4.340 0.001 0.000 0.285 351 L C -0.244 176.687 176.870 0.102 0.000 1.035 351 L CA -0.566 54.320 54.840 0.077 0.000 0.806 351 L CB 1.895 44.005 42.059 0.085 0.000 1.214 351 L HN -0.147 nan 8.230 nan 0.000 0.426 352 S N 1.440 117.214 115.700 0.123 0.000 2.605 352 S HA 0.587 5.057 4.470 0.001 0.000 0.308 352 S C 0.509 175.210 174.600 0.168 0.000 1.113 352 S CA 0.202 58.504 58.200 0.170 0.000 1.049 352 S CB 1.269 64.625 63.200 0.259 0.000 1.001 352 S HN 0.974 nan 8.310 nan 0.000 0.480 353 G N 3.571 112.463 108.800 0.153 0.000 2.179 353 G HA2 -0.186 3.774 3.960 0.001 0.000 0.257 353 G HA3 -0.186 3.774 3.960 0.001 0.000 0.257 353 G C -0.285 174.571 174.900 -0.073 0.000 1.010 353 G CA 0.776 45.916 45.100 0.066 0.000 0.736 353 G HN 0.703 nan 8.290 nan 0.000 0.513 354 E N -1.471 118.785 120.200 0.093 0.000 2.413 354 E HA 0.594 4.944 4.350 0.001 0.000 0.277 354 E C -0.775 175.985 176.600 0.267 0.000 0.958 354 E CA -1.194 55.244 56.400 0.063 0.000 0.779 354 E CB 1.600 31.331 29.700 0.053 0.000 1.278 354 E HN 0.062 nan 8.360 nan 0.000 0.456 355 K N 1.701 122.260 120.400 0.264 0.000 2.274 355 K HA 0.299 4.619 4.320 0.001 0.000 0.262 355 K C -1.163 175.515 176.600 0.129 0.000 0.961 355 K CA -0.676 55.751 56.287 0.232 0.000 0.833 355 K CB 0.887 33.541 32.500 0.258 0.000 1.102 355 K HN 0.293 nan 8.250 nan 0.000 0.436 356 L N 6.197 127.482 121.223 0.104 0.000 2.313 356 L HA 0.364 4.705 4.340 0.001 0.000 0.282 356 L C -1.172 175.733 176.870 0.058 0.000 1.092 356 L CA -0.177 54.702 54.840 0.065 0.000 0.831 356 L CB 0.796 42.887 42.059 0.052 0.000 1.159 356 L HN 0.459 nan 8.230 nan 0.000 0.442 357 V N 5.977 125.910 119.914 0.032 0.000 2.604 357 V HA 0.447 4.567 4.120 0.001 0.000 0.305 357 V C -0.124 175.955 176.094 -0.025 0.000 1.043 357 V CA -0.770 61.541 62.300 0.018 0.000 0.888 357 V CB 2.326 34.158 31.823 0.015 0.000 0.995 357 V HN 0.477 nan 8.190 nan 0.000 0.429 358 V N 4.630 124.510 119.914 -0.058 0.000 2.384 358 V HA 0.500 4.621 4.120 0.001 0.000 0.287 358 V C 0.059 176.080 176.094 -0.123 0.000 1.020 358 V CA -0.800 61.430 62.300 -0.117 0.000 0.850 358 V CB 1.659 33.367 31.823 -0.191 0.000 0.987 358 V HN 0.826 nan 8.190 nan 0.000 0.436 359 R N 5.077 125.505 120.500 -0.121 0.000 2.216 359 R HA 0.438 4.778 4.340 0.001 0.000 0.332 359 R C -0.800 175.400 176.300 -0.167 0.000 1.056 359 R CA -0.173 55.859 56.100 -0.114 0.000 0.901 359 R CB 0.191 30.449 30.300 -0.071 0.000 1.039 359 R HN 0.712 nan 8.270 nan 0.000 0.456 360 L N 5.276 126.385 121.223 -0.190 0.000 2.360 360 L HA 0.187 4.527 4.340 0.001 0.000 0.276 360 L C 0.660 177.441 176.870 -0.147 0.000 1.121 360 L CA -0.082 54.633 54.840 -0.208 0.000 0.845 360 L CB 0.728 42.647 42.059 -0.232 0.000 1.143 360 L HN 0.699 nan 8.230 nan 0.000 0.452 361 E N 2.757 122.885 120.200 -0.120 0.000 2.200 361 E HA 0.432 4.783 4.350 0.001 0.000 0.283 361 E C -0.165 176.411 176.600 -0.041 0.000 1.015 361 E CA -0.743 55.612 56.400 -0.076 0.000 0.819 361 E CB 1.523 31.181 29.700 -0.071 0.000 1.081 361 E HN 0.666 nan 8.360 nan 0.000 0.397 362 G N 4.904 113.683 108.800 -0.035 0.000 2.671 362 G HA2 0.439 4.400 3.960 0.001 0.000 0.318 362 G HA3 0.439 4.400 3.960 0.001 0.000 0.318 362 G C -1.838 173.063 174.900 0.001 0.000 1.250 362 G CA -0.882 44.210 45.100 -0.013 0.000 1.028 362 G HN 0.561 nan 8.290 nan 0.000 0.501 363 P HA 0.000 nan 4.420 nan 0.000 0.216 363 P CA 0.000 63.112 63.100 0.020 0.000 0.800 363 P CB 0.000 31.715 31.700 0.024 0.000 0.726