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 1b8g_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLSRNATFNS XXXXSSYFLG WQEYEKNPYH EVHNTNGIIQ MGLAENQLCF DATA SEQUENCE DLLESWLAKN PEAAAFKKNG ESIFAELALF QDYHGLPAFK KAMVDFMAEI DATA SEQUENCE RGNKVTFDPN HLVLTAGATS ANETFIFCLA DPGEAVLIPT PYYPGFDRDL DATA SEQUENCE KWRTGVEIVP IHCTSSNGFQ ITETALEEAY QEAEKRNLRV KGVLVTNPSN DATA SEQUENCE PLGTTMTRNE LYLLLSFVED KGIHLISDEI YSGTAFSSPS FISVMEVLKD DATA SEQUENCE RNCDENSEVW QRVHVVYSLS KDLGLPGFRV GAIYSNDDMV VAAATKMSSF DATA SEQUENCE GLVSSQTQHL LSAMLSDKKL TKNYIAENHK RLKQRQKKLV SGLQKSGISC DATA SEQUENCE LNGNAGLFCW VDMRHLLRSN TFEAEMELWK KIVYEVHLNI SPGSSCHCTE DATA SEQUENCE PGWFRVCFAN LPERTLDLAM QRLKAFVGE 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.315 176.300 0.025 0.000 1.140 3 M CA 0.000 55.320 55.300 0.034 0.000 0.988 3 M CB 0.000 32.621 32.600 0.035 0.000 1.302 4 L N 1.224 122.464 121.223 0.028 0.000 2.491 4 L HA 0.724 5.063 4.340 -0.002 0.000 0.264 4 L C 0.959 177.827 176.870 -0.004 0.000 1.053 4 L CA -0.792 54.053 54.840 0.008 0.000 0.858 4 L CB 1.322 43.385 42.059 0.007 0.000 1.519 4 L HN 0.797 nan 8.230 nan 0.000 0.508 5 S N -1.056 114.622 115.700 -0.037 0.000 2.645 5 S HA 0.299 4.768 4.470 -0.002 0.000 0.266 5 S C 0.879 175.389 174.600 -0.150 0.000 1.258 5 S CA -0.620 57.538 58.200 -0.071 0.000 0.990 5 S CB 1.197 64.344 63.200 -0.088 0.000 0.967 5 S HN 0.533 nan 8.310 nan 0.000 0.556 6 R N 0.787 121.147 120.500 -0.233 0.000 2.073 6 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 6 R C 1.806 177.856 176.300 -0.417 0.000 1.134 6 R CA 1.629 57.375 56.100 -0.589 0.000 0.952 6 R CB -0.710 29.316 30.300 -0.457 0.000 0.850 6 R HN 0.639 nan 8.270 nan 0.000 0.433 7 N N 0.737 119.334 118.700 -0.172 0.000 2.205 7 N HA -0.137 4.602 4.740 -0.002 0.000 0.186 7 N C 1.411 177.013 175.510 0.152 0.000 1.015 7 N CA 1.476 54.542 53.050 0.026 0.000 0.862 7 N CB -0.146 38.235 38.487 -0.178 0.000 0.986 7 N HN 0.254 nan 8.380 nan 0.000 0.429 8 A N -0.302 122.524 122.820 0.010 0.000 2.178 8 A HA 0.069 4.388 4.320 -0.002 0.000 0.211 8 A C 1.853 179.461 177.584 0.039 0.000 1.157 8 A CA 1.226 53.301 52.037 0.063 0.000 0.780 8 A CB -0.136 18.870 19.000 0.010 0.000 0.828 8 A HN 0.462 nan 8.150 nan 0.000 0.476 9 T N -2.663 111.861 114.554 -0.049 0.000 2.709 9 T HA 0.219 4.568 4.350 -0.002 0.000 0.174 9 T C 1.114 175.819 174.700 0.008 0.000 0.774 9 T CA 0.542 62.636 62.100 -0.010 0.000 1.309 9 T CB -0.904 67.995 68.868 0.052 0.000 2.586 9 T HN 0.511 nan 8.240 nan 0.000 0.401 10 F N 1.886 121.869 119.950 0.056 0.000 2.772 10 F HA 0.504 5.030 4.527 -0.002 0.000 0.302 10 F C 0.758 176.589 175.800 0.050 0.000 1.225 10 F CA -0.470 57.555 58.000 0.042 0.000 1.429 10 F CB -0.994 38.026 39.000 0.033 0.000 1.104 10 F HN 0.300 nan 8.300 nan 0.000 0.550 11 N N 0.005 118.625 118.700 -0.133 0.000 2.547 11 N HA 0.092 4.831 4.740 -0.002 0.000 0.285 11 N C -0.607 174.930 175.510 0.044 0.000 1.600 11 N CA -0.110 52.918 53.050 -0.036 0.000 0.872 11 N CB 0.354 38.776 38.487 -0.109 0.000 1.412 11 N HN 0.180 nan 8.380 nan 0.000 0.489 18 S N 0.786 116.334 115.700 -0.253 0.000 2.496 18 S HA 0.098 4.567 4.470 -0.002 0.000 0.224 18 S C 0.719 175.233 174.600 -0.144 0.000 0.996 18 S CA 0.594 58.654 58.200 -0.234 0.000 0.927 18 S CB -0.331 62.611 63.200 -0.431 0.000 0.774 18 S HN 0.662 nan 8.310 nan 0.000 0.524 19 Y N -0.211 119.964 120.300 -0.208 0.000 2.529 19 Y HA 0.244 4.793 4.550 -0.002 0.000 0.290 19 Y C 0.765 176.499 175.900 -0.277 0.000 1.177 19 Y CA -0.544 57.313 58.100 -0.406 0.000 1.305 19 Y CB -0.617 37.401 38.460 -0.736 0.000 1.047 19 Y HN 0.268 nan 8.280 nan 0.000 0.522 20 F N -1.802 118.397 119.950 0.416 0.000 2.695 20 F HA 0.120 4.646 4.527 -0.001 0.000 0.303 20 F C 1.935 177.983 175.800 0.414 0.000 1.091 20 F CA -0.361 57.875 58.000 0.394 0.000 1.300 20 F CB -0.200 38.921 39.000 0.202 0.000 1.071 20 F HN -0.025 nan 8.300 nan 0.000 0.578 21 L N 0.724 122.242 121.223 0.491 0.000 1.997 21 L HA -0.192 4.147 4.340 -0.002 0.000 0.216 21 L C 2.224 179.112 176.870 0.030 0.000 1.074 21 L CA 2.476 57.440 54.840 0.206 0.000 0.763 21 L CB -1.224 40.863 42.059 0.046 0.000 0.890 21 L HN 0.336 nan 8.230 nan 0.000 0.434 22 G N -1.706 107.080 108.800 -0.023 0.000 2.408 22 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 22 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 22 G C 1.266 176.238 174.900 0.119 0.000 1.150 22 G CA 0.551 45.585 45.100 -0.110 0.000 0.776 22 G HN 0.504 nan 8.290 nan 0.000 0.542 23 W N 1.485 122.927 121.300 0.237 0.000 2.379 23 W HA -0.043 4.616 4.660 -0.002 0.000 0.307 23 W C 3.271 179.944 176.519 0.256 0.000 1.200 23 W CA 1.622 59.126 57.345 0.264 0.000 1.297 23 W CB 0.005 29.653 29.460 0.315 0.000 1.140 23 W HN 0.397 nan 8.180 nan 0.000 0.507 24 Q N -0.841 119.230 119.800 0.453 0.000 2.172 24 Q HA -0.142 4.197 4.340 -0.002 0.000 0.200 24 Q C 1.553 177.668 176.000 0.192 0.000 0.964 24 Q CA 1.064 57.048 55.803 0.302 0.000 0.855 24 Q CB -0.609 28.278 28.738 0.249 0.000 0.918 24 Q HN 0.171 nan 8.270 nan 0.000 0.444 25 E N 0.615 120.894 120.200 0.132 0.000 2.150 25 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 25 E C 1.624 178.260 176.600 0.059 0.000 0.985 25 E CA 0.871 57.299 56.400 0.047 0.000 0.814 25 E CB -0.216 29.387 29.700 -0.161 0.000 0.752 25 E HN 0.569 nan 8.360 nan 0.000 0.466 26 Y N 1.724 122.003 120.300 -0.035 0.000 2.184 26 Y HA -0.082 4.467 4.550 -0.002 0.000 0.290 26 Y C 2.006 177.912 175.900 0.011 0.000 1.129 26 Y CA 1.704 59.771 58.100 -0.055 0.000 1.144 26 Y CB -0.095 38.253 38.460 -0.186 0.000 0.995 26 Y HN -0.029 nan 8.280 nan 0.000 0.513 27 E N 0.422 120.604 120.200 -0.031 0.000 2.097 27 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 27 E C 2.021 178.551 176.600 -0.116 0.000 1.000 27 E CA 1.721 58.077 56.400 -0.073 0.000 0.804 27 E CB -0.126 29.674 29.700 0.167 0.000 0.740 27 E HN 0.511 nan 8.360 nan 0.000 0.454 28 K N -0.022 120.353 120.400 -0.042 0.000 2.217 28 K HA -0.052 4.267 4.320 -0.002 0.000 0.202 28 K C 0.866 177.432 176.600 -0.057 0.000 1.051 28 K CA 0.611 56.884 56.287 -0.023 0.000 0.952 28 K CB 0.106 32.625 32.500 0.032 0.000 0.736 28 K HN -0.052 nan 8.250 nan 0.000 0.453 29 N N 0.276 118.911 118.700 -0.108 0.000 2.673 29 N HA 0.121 4.860 4.740 -0.002 0.000 0.265 29 N C -2.978 172.427 175.510 -0.175 0.000 1.709 29 N CA -1.904 51.091 53.050 -0.091 0.000 0.792 29 N CB 0.824 39.306 38.487 -0.008 0.000 1.286 29 N HN -0.143 nan 8.380 nan 0.000 0.506 30 P HA 0.021 nan 4.420 nan 0.000 0.268 30 P C -0.376 176.894 177.300 -0.050 0.000 1.204 30 P CA -0.089 62.749 63.100 -0.437 0.000 0.768 30 P CB 0.454 31.873 31.700 -0.468 0.000 0.842 31 Y N 3.800 124.100 120.300 -0.000 0.000 2.480 31 Y HA 0.187 4.736 4.550 -0.002 0.000 0.338 31 Y C -0.172 175.762 175.900 0.057 0.000 1.220 31 Y CA 0.335 58.452 58.100 0.028 0.000 1.430 31 Y CB 0.422 38.912 38.460 0.050 0.000 1.311 31 Y HN 0.468 nan 8.280 nan 0.000 0.575 32 H N 5.388 123.783 119.070 -1.125 0.000 2.877 32 H HA 0.127 4.682 4.556 -0.002 0.000 0.347 32 H C 0.419 175.050 175.328 -1.161 0.000 1.042 32 H CA -0.326 55.104 56.048 -1.030 0.000 1.276 32 H CB 1.881 31.095 29.762 -0.914 0.000 1.681 32 H HN 1.043 nan 8.280 nan 0.000 0.521 33 E N 2.290 121.682 120.200 -1.346 0.000 2.108 33 E HA -0.185 4.164 4.350 -0.002 0.000 0.203 33 E C 1.042 177.334 176.600 -0.514 0.000 1.022 33 E CA 2.231 58.203 56.400 -0.713 0.000 0.823 33 E CB 0.527 29.929 29.700 -0.496 0.000 0.744 33 E HN 0.442 nan 8.360 nan 0.000 0.456 34 V N -0.077 119.494 119.914 -0.572 0.000 2.490 34 V HA -0.095 4.024 4.120 -0.002 0.000 0.238 34 V C 1.906 177.979 176.094 -0.034 0.000 1.056 34 V CA 1.600 63.807 62.300 -0.155 0.000 1.075 34 V CB -0.322 31.522 31.823 0.034 0.000 0.746 34 V HN 0.465 nan 8.190 nan 0.000 0.479 35 H N -1.280 117.920 119.070 0.216 0.000 2.549 35 H HA 0.284 4.839 4.556 -0.002 0.000 0.279 35 H C 0.087 175.402 175.328 -0.021 0.000 1.018 35 H CA 0.219 56.292 56.048 0.043 0.000 1.175 35 H CB 0.238 29.985 29.762 -0.024 0.000 1.485 35 H HN 0.415 nan 8.280 nan 0.000 0.543 36 N N 1.341 119.970 118.700 -0.118 0.000 2.635 36 N HA -0.045 4.694 4.740 -0.002 0.000 0.252 36 N C 0.773 176.148 175.510 -0.224 0.000 1.589 36 N CA 0.439 53.431 53.050 -0.096 0.000 0.828 36 N CB 0.419 38.897 38.487 -0.015 0.000 1.403 36 N HN 0.315 nan 8.380 nan 0.000 0.518 37 T N -2.748 111.701 114.554 -0.175 0.000 3.025 37 T HA -0.010 4.339 4.350 -0.002 0.000 0.270 37 T C 0.944 175.726 174.700 0.137 0.000 1.126 37 T CA 0.953 63.020 62.100 -0.055 0.000 1.105 37 T CB -0.007 68.859 68.868 -0.003 0.000 0.884 37 T HN 0.150 nan 8.240 nan 0.000 0.522 38 N N 0.995 119.707 118.700 0.020 0.000 2.214 38 N HA 0.227 4.966 4.740 -0.002 0.000 0.214 38 N C 0.909 176.316 175.510 -0.173 0.000 1.132 38 N CA 0.003 53.013 53.050 -0.067 0.000 0.856 38 N CB 0.698 39.105 38.487 -0.133 0.000 1.020 38 N HN 0.579 nan 8.380 nan 0.000 0.509 39 G N 0.592 109.406 108.800 0.022 0.000 2.651 39 G HA2 0.337 4.297 3.960 -0.002 0.000 0.260 39 G HA3 0.337 4.297 3.960 -0.002 0.000 0.260 39 G C 0.134 175.121 174.900 0.146 0.000 1.216 39 G CA -0.434 44.687 45.100 0.035 0.000 0.913 39 G HN 0.119 nan 8.290 nan 0.000 0.535 40 I N 0.081 120.749 120.570 0.163 0.000 2.556 40 I HA 0.093 4.262 4.170 -0.002 0.000 0.284 40 I C 0.375 176.682 176.117 0.317 0.000 1.114 40 I CA 0.282 61.724 61.300 0.237 0.000 1.418 40 I CB 0.815 38.962 38.000 0.245 0.000 1.394 40 I HN 0.168 nan 8.210 nan 0.000 0.552 41 I N 6.350 126.984 120.570 0.107 0.000 2.365 41 I HA 0.131 4.300 4.170 -0.002 0.000 0.291 41 I C 0.272 176.318 176.117 -0.119 0.000 1.004 41 I CA -0.515 60.773 61.300 -0.020 0.000 1.311 41 I CB 0.755 38.624 38.000 -0.219 0.000 1.401 41 I HN 0.470 nan 8.210 nan 0.000 0.491 42 Q N 7.427 127.082 119.800 -0.242 0.000 2.337 42 Q HA 0.331 4.670 4.340 -0.002 0.000 0.255 42 Q C -0.231 175.606 176.000 -0.272 0.000 0.997 42 Q CA 0.284 55.774 55.803 -0.521 0.000 0.925 42 Q CB 1.280 29.532 28.738 -0.810 0.000 1.212 42 Q HN 0.645 nan 8.270 nan 0.000 0.436 43 M N 1.225 120.695 119.600 -0.217 0.000 2.625 43 M HA 0.256 4.735 4.480 -0.002 0.000 0.396 43 M C 0.869 177.154 176.300 -0.026 0.000 1.174 43 M CA -0.061 55.191 55.300 -0.080 0.000 0.898 43 M CB 1.278 33.857 32.600 -0.035 0.000 1.450 43 M HN 0.512 nan 8.290 nan 0.000 0.522 44 G N 0.630 109.383 108.800 -0.079 0.000 3.324 44 G HA2 0.349 4.308 3.960 -0.002 0.000 0.251 44 G HA3 0.349 4.308 3.960 -0.002 0.000 0.251 44 G C -0.037 174.981 174.900 0.198 0.000 1.072 44 G CA -0.057 45.085 45.100 0.069 0.000 0.787 44 G HN 0.290 nan 8.290 nan 0.000 0.537 45 L N 2.138 123.439 121.223 0.129 0.000 2.276 45 L HA 0.603 4.942 4.340 -0.002 0.000 0.286 45 L C 0.316 177.289 176.870 0.173 0.000 1.024 45 L CA -0.817 54.158 54.840 0.224 0.000 0.826 45 L CB 1.622 43.792 42.059 0.185 0.000 1.211 45 L HN 0.071 nan 8.230 nan 0.000 0.422 46 A N 5.471 128.418 122.820 0.212 0.000 2.981 46 A HA 0.270 4.589 4.320 -0.002 0.000 0.280 46 A C 0.146 177.833 177.584 0.171 0.000 1.743 46 A CA -0.262 51.919 52.037 0.241 0.000 1.430 46 A CB -0.478 18.744 19.000 0.371 0.000 1.085 46 A HN 0.760 nan 8.150 nan 0.000 0.597 47 E N 0.788 121.052 120.200 0.105 0.000 2.266 47 E HA 0.402 4.751 4.350 -0.002 0.000 0.268 47 E C -1.101 175.509 176.600 0.016 0.000 0.879 47 E CA -1.083 55.361 56.400 0.074 0.000 0.762 47 E CB 1.154 30.918 29.700 0.105 0.000 1.199 47 E HN 0.191 nan 8.360 nan 0.000 0.422 48 N N 2.397 121.084 118.700 -0.022 0.000 2.485 48 N HA 0.080 4.819 4.740 -0.002 0.000 0.243 48 N C -0.545 174.835 175.510 -0.217 0.000 0.987 48 N CA -0.188 52.806 53.050 -0.094 0.000 0.940 48 N CB 1.033 39.467 38.487 -0.088 0.000 1.122 48 N HN 0.557 nan 8.380 nan 0.000 0.509 49 Q N 3.342 123.054 119.800 -0.147 0.000 2.179 49 Q HA 0.210 4.549 4.340 -0.002 0.000 0.213 49 Q C 1.080 176.977 176.000 -0.170 0.000 0.833 49 Q CA -0.074 55.631 55.803 -0.164 0.000 0.990 49 Q CB 0.752 29.561 28.738 0.118 0.000 1.132 49 Q HN 0.613 nan 8.270 nan 0.000 0.493 50 L N -0.617 120.496 121.223 -0.184 0.000 2.156 50 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 50 L C 1.262 178.048 176.870 -0.139 0.000 1.095 50 L CA 0.729 55.499 54.840 -0.117 0.000 0.770 50 L CB 0.082 42.090 42.059 -0.086 0.000 0.914 50 L HN 0.288 nan 8.230 nan 0.000 0.439 51 C N -1.120 118.044 119.300 -0.227 0.000 2.849 51 C HA 0.237 4.696 4.460 -0.002 0.000 0.271 51 C C 1.739 176.743 174.990 0.024 0.000 1.519 51 C CA -0.904 58.029 59.018 -0.142 0.000 1.783 51 C CB -1.150 26.389 27.740 -0.335 0.000 2.869 51 C HN 0.290 nan 8.230 nan 0.000 0.527 52 F N 2.978 122.984 119.950 0.093 0.000 2.333 52 F HA -0.109 4.417 4.527 -0.002 0.000 0.300 52 F C 2.327 178.184 175.800 0.095 0.000 1.083 52 F CA 1.692 59.748 58.000 0.094 0.000 1.395 52 F CB -0.328 38.709 39.000 0.061 0.000 1.056 52 F HN 0.441 nan 8.300 nan 0.000 0.529 53 D N 0.177 120.724 120.400 0.246 0.000 2.144 53 D HA -0.200 4.439 4.640 -0.002 0.000 0.200 53 D C 2.122 178.525 176.300 0.172 0.000 0.978 53 D CA 1.118 55.222 54.000 0.174 0.000 0.833 53 D CB -0.943 39.925 40.800 0.113 0.000 0.961 53 D HN 0.294 nan 8.370 nan 0.000 0.470 54 L N -0.029 121.298 121.223 0.174 0.000 2.046 54 L HA -0.113 4.227 4.340 -0.002 0.000 0.208 54 L C 2.843 179.865 176.870 0.254 0.000 1.077 54 L CA 0.825 55.781 54.840 0.194 0.000 0.747 54 L CB -0.400 41.772 42.059 0.189 0.000 0.896 54 L HN 0.009 nan 8.230 nan 0.000 0.432 55 L N -0.776 120.613 121.223 0.277 0.000 2.109 55 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 55 L C 2.435 179.470 176.870 0.275 0.000 1.086 55 L CA 1.080 56.070 54.840 0.250 0.000 0.760 55 L CB -0.471 41.724 42.059 0.226 0.000 0.910 55 L HN 0.257 nan 8.230 nan 0.000 0.437 56 E N -0.265 120.075 120.200 0.233 0.000 2.077 56 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 56 E C 2.402 179.106 176.600 0.174 0.000 0.989 56 E CA 1.279 57.787 56.400 0.179 0.000 0.800 56 E CB 0.073 29.855 29.700 0.138 0.000 0.746 56 E HN 0.220 nan 8.360 nan 0.000 0.452 57 S N -0.337 115.472 115.700 0.181 0.000 2.348 57 S HA -0.195 4.274 4.470 -0.002 0.000 0.221 57 S C 1.418 176.123 174.600 0.174 0.000 1.033 57 S CA 1.323 59.613 58.200 0.150 0.000 1.010 57 S CB -0.358 62.930 63.200 0.146 0.000 0.891 57 S HN 0.506 nan 8.310 nan 0.000 0.442 58 W N 1.829 123.159 121.300 0.050 0.000 2.342 58 W HA -0.071 4.588 4.660 -0.002 0.000 0.297 58 W C 1.747 178.277 176.519 0.020 0.000 1.213 58 W CA 1.151 58.517 57.345 0.034 0.000 1.251 58 W CB -0.336 29.146 29.460 0.037 0.000 1.136 58 W HN 0.252 nan 8.180 nan 0.000 0.526 59 L N 0.308 121.751 121.223 0.366 0.000 2.083 59 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 59 L C 2.721 179.559 176.870 -0.052 0.000 1.083 59 L CA 1.387 56.338 54.840 0.185 0.000 0.752 59 L CB -1.200 40.997 42.059 0.231 0.000 0.899 59 L HN 0.115 nan 8.230 nan 0.000 0.433 60 A N 0.309 123.119 122.820 -0.018 0.000 1.898 60 A HA -0.200 4.119 4.320 -0.002 0.000 0.216 60 A C 2.192 179.703 177.584 -0.122 0.000 1.181 60 A CA 1.577 53.586 52.037 -0.048 0.000 0.620 60 A CB -0.271 18.726 19.000 -0.006 0.000 0.819 60 A HN 0.365 nan 8.150 nan 0.000 0.442 61 K N -0.148 120.141 120.400 -0.184 0.000 2.418 61 K HA 0.067 4.386 4.320 -0.002 0.000 0.195 61 K C -0.285 176.092 176.600 -0.372 0.000 1.035 61 K CA 0.536 56.684 56.287 -0.232 0.000 1.003 61 K CB 0.132 32.509 32.500 -0.204 0.000 0.793 61 K HN 0.347 nan 8.250 nan 0.000 0.494 62 N N 1.289 119.655 118.700 -0.557 0.000 2.723 62 N HA 0.092 4.832 4.740 -0.002 0.000 0.290 62 N C -2.365 172.881 175.510 -0.440 0.000 1.882 62 N CA -0.838 51.808 53.050 -0.674 0.000 0.851 62 N CB 1.339 38.941 38.487 -1.474 0.000 1.234 62 N HN -0.012 nan 8.380 nan 0.000 0.491 63 P HA -0.100 nan 4.420 nan 0.000 0.222 63 P C 0.638 177.888 177.300 -0.083 0.000 1.147 63 P CA 1.191 64.216 63.100 -0.125 0.000 0.790 63 P CB 0.559 32.208 31.700 -0.084 0.000 0.780 64 E N 1.087 121.234 120.200 -0.087 0.000 2.110 64 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 64 E C 2.327 178.931 176.600 0.006 0.000 0.988 64 E CA 1.468 57.853 56.400 -0.025 0.000 0.804 64 E CB -1.453 28.238 29.700 -0.016 0.000 0.745 64 E HN 0.207 nan 8.360 nan 0.000 0.458 65 A N 1.612 124.419 122.820 -0.022 0.000 1.869 65 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 65 A C 2.350 179.900 177.584 -0.058 0.000 1.203 65 A CA 2.325 54.343 52.037 -0.031 0.000 0.638 65 A CB -1.138 17.916 19.000 0.090 0.000 0.831 65 A HN 0.334 nan 8.150 nan 0.000 0.450 66 A N -1.265 121.514 122.820 -0.068 0.000 2.252 66 A HA 0.483 4.802 4.320 -0.002 0.000 0.207 66 A C 1.532 178.981 177.584 -0.224 0.000 1.194 66 A CA 1.103 53.041 52.037 -0.164 0.000 0.809 66 A CB -0.653 18.295 19.000 -0.086 0.000 0.814 66 A HN 1.172 nan 8.150 nan 0.000 0.482 67 A N -1.517 121.236 122.820 -0.112 0.000 2.610 67 A HA 0.552 4.871 4.320 -0.002 0.000 0.286 67 A C 0.272 177.944 177.584 0.147 0.000 1.306 67 A CA -0.687 51.355 52.037 0.009 0.000 0.942 67 A CB -0.770 18.261 19.000 0.051 0.000 1.112 67 A HN 0.580 nan 8.150 nan 0.000 0.527 68 F N -1.070 118.960 119.950 0.133 0.000 3.004 68 F HA -0.228 4.298 4.527 -0.002 0.000 0.264 68 F C 0.526 176.359 175.800 0.055 0.000 0.979 68 F CA 1.494 59.541 58.000 0.079 0.000 0.896 68 F CB -1.721 37.381 39.000 0.170 0.000 0.813 68 F HN 0.367 nan 8.300 nan 0.000 0.804 69 K N 0.059 120.576 120.400 0.194 0.000 2.400 69 K HA 0.788 5.107 4.320 -0.002 0.000 0.246 69 K C -0.702 175.997 176.600 0.166 0.000 0.995 69 K CA -1.276 55.101 56.287 0.151 0.000 0.840 69 K CB 1.918 34.485 32.500 0.112 0.000 1.293 69 K HN 0.029 nan 8.250 nan 0.000 0.445 70 K N 1.812 122.278 120.400 0.110 0.000 2.762 70 K HA 0.278 4.597 4.320 -0.002 0.000 0.272 70 K C -1.769 174.870 176.600 0.066 0.000 1.093 70 K CA -0.220 56.130 56.287 0.104 0.000 1.048 70 K CB 0.032 32.594 32.500 0.102 0.000 1.304 70 K HN 0.739 nan 8.250 nan 0.000 0.511 71 N N 3.525 122.257 118.700 0.053 0.000 2.610 71 N HA -0.183 4.556 4.740 -0.002 0.000 0.271 71 N C 0.562 176.091 175.510 0.032 0.000 1.146 71 N CA 1.087 54.158 53.050 0.036 0.000 0.711 71 N CB -0.740 37.768 38.487 0.034 0.000 0.883 71 N HN 1.034 nan 8.380 nan 0.000 0.548 72 G N -0.823 107.994 108.800 0.029 0.000 2.225 72 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.272 72 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.272 72 G C -0.142 174.778 174.900 0.034 0.000 0.996 72 G CA 0.901 46.017 45.100 0.027 0.000 0.710 72 G HN 0.530 nan 8.290 nan 0.000 0.522 73 E N 0.078 120.304 120.200 0.044 0.000 2.171 73 E HA 0.532 4.881 4.350 -0.002 0.000 0.271 73 E C -0.020 176.618 176.600 0.063 0.000 0.916 73 E CA -0.376 56.052 56.400 0.046 0.000 0.774 73 E CB 1.629 31.354 29.700 0.042 0.000 1.128 73 E HN 0.163 nan 8.360 nan 0.000 0.403 74 S N 2.582 118.320 115.700 0.064 0.000 2.545 74 S HA 0.351 4.820 4.470 -0.002 0.000 0.275 74 S C 0.775 175.429 174.600 0.089 0.000 1.299 74 S CA -0.417 57.840 58.200 0.094 0.000 1.048 74 S CB -0.010 63.238 63.200 0.080 0.000 0.938 74 S HN 0.518 nan 8.310 nan 0.000 0.496 75 I N 2.420 123.057 120.570 0.111 0.000 3.817 75 I HA 0.370 4.539 4.170 -0.002 0.000 0.322 75 I C 0.885 177.046 176.117 0.072 0.000 1.512 75 I CA -0.496 60.836 61.300 0.054 0.000 1.066 75 I CB -0.163 37.820 38.000 -0.029 0.000 1.336 75 I HN 0.603 nan 8.210 nan 0.000 0.539 76 F N 3.243 123.181 119.950 -0.020 0.000 2.015 76 F HA -0.276 4.250 4.527 -0.002 0.000 0.297 76 F C 2.567 178.280 175.800 -0.146 0.000 1.141 76 F CA 2.772 60.672 58.000 -0.166 0.000 1.192 76 F CB -0.330 38.476 39.000 -0.324 0.000 0.957 76 F HN 0.178 nan 8.300 nan 0.000 0.491 77 A N -0.189 122.655 122.820 0.039 0.000 1.971 77 A HA -0.365 3.954 4.320 -0.002 0.000 0.222 77 A C 2.217 179.719 177.584 -0.137 0.000 1.182 77 A CA 2.294 54.296 52.037 -0.058 0.000 0.649 77 A CB -1.315 17.738 19.000 0.090 0.000 0.818 77 A HN 0.746 nan 8.150 nan 0.000 0.458 78 E N -0.375 119.778 120.200 -0.078 0.000 2.106 78 E HA -0.124 4.225 4.350 -0.002 0.000 0.192 78 E C 1.920 178.494 176.600 -0.043 0.000 0.984 78 E CA 1.032 57.408 56.400 -0.039 0.000 0.806 78 E CB -0.210 29.482 29.700 -0.014 0.000 0.750 78 E HN 0.646 nan 8.360 nan 0.000 0.458 79 L N 0.410 121.557 121.223 -0.127 0.000 2.068 79 L HA -0.006 4.333 4.340 -0.002 0.000 0.204 79 L C 2.750 179.538 176.870 -0.137 0.000 1.076 79 L CA 0.802 55.584 54.840 -0.097 0.000 0.753 79 L CB -0.498 41.509 42.059 -0.087 0.000 0.910 79 L HN 0.220 nan 8.230 nan 0.000 0.439 80 A N 0.196 122.775 122.820 -0.401 0.000 1.986 80 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 80 A C 2.173 179.646 177.584 -0.185 0.000 1.171 80 A CA 1.623 53.412 52.037 -0.414 0.000 0.640 80 A CB -0.637 17.927 19.000 -0.727 0.000 0.811 80 A HN 0.419 nan 8.150 nan 0.000 0.451 81 L N -2.475 118.672 121.223 -0.126 0.000 2.446 81 L HA 0.166 4.505 4.340 -0.002 0.000 0.219 81 L C 0.700 177.548 176.870 -0.037 0.000 1.116 81 L CA -0.382 54.416 54.840 -0.071 0.000 0.844 81 L CB -0.105 41.918 42.059 -0.060 0.000 0.970 81 L HN 0.399 nan 8.230 nan 0.000 0.457 82 F N 2.686 122.580 119.950 -0.094 0.000 2.502 82 F HA -0.024 4.502 4.527 -0.002 0.000 0.361 82 F C 1.247 177.021 175.800 -0.043 0.000 1.157 82 F CA 0.085 58.050 58.000 -0.059 0.000 1.096 82 F CB 0.127 39.100 39.000 -0.044 0.000 1.141 82 F HN 0.141 nan 8.300 nan 0.000 0.579 83 Q N 2.757 122.236 119.800 -0.536 0.000 2.089 83 Q HA 0.172 4.511 4.340 -0.002 0.000 0.248 83 Q C -0.602 175.127 176.000 -0.453 0.000 0.828 83 Q CA -0.660 54.947 55.803 -0.326 0.000 1.102 83 Q CB 0.138 28.779 28.738 -0.162 0.000 1.221 83 Q HN 0.444 nan 8.270 nan 0.000 0.455 84 D N 0.786 120.647 120.400 -0.898 0.000 2.417 84 D HA -0.067 4.572 4.640 -0.002 0.000 0.250 84 D C -0.075 176.099 176.300 -0.210 0.000 1.166 84 D CA -0.099 53.532 54.000 -0.615 0.000 0.881 84 D CB 0.610 41.028 40.800 -0.637 0.000 1.164 84 D HN 0.211 nan 8.370 nan 0.000 0.467 85 Y N 2.131 122.280 120.300 -0.251 0.000 2.619 85 Y HA 0.017 4.567 4.550 -0.002 0.000 0.308 85 Y C 1.482 177.235 175.900 -0.244 0.000 1.192 85 Y CA 0.325 58.279 58.100 -0.243 0.000 1.319 85 Y CB -0.845 37.418 38.460 -0.329 0.000 1.030 85 Y HN 0.610 nan 8.280 nan 0.000 0.517 86 H N -0.831 118.324 119.070 0.141 0.000 2.592 86 H HA 0.397 4.952 4.556 -0.002 0.000 0.265 86 H C 1.414 176.869 175.328 0.212 0.000 0.955 86 H CA 0.229 56.361 56.048 0.140 0.000 1.175 86 H CB 0.443 30.262 29.762 0.095 0.000 1.433 86 H HN 0.324 nan 8.280 nan 0.000 0.537 87 G N 0.791 109.840 108.800 0.416 0.000 2.733 87 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.686 87 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.686 87 G C -0.884 174.278 174.900 0.436 0.000 1.373 87 G CA -0.732 44.639 45.100 0.453 0.000 0.838 87 G HN 0.218 nan 8.290 nan 0.000 0.588 88 L N 2.767 124.056 121.223 0.110 0.000 2.534 88 L HA 0.364 4.703 4.340 -0.002 0.000 0.271 88 L C -0.406 176.494 176.870 0.051 0.000 1.178 88 L CA -0.651 54.032 54.840 -0.261 0.000 0.907 88 L CB 0.899 42.756 42.059 -0.336 0.000 1.164 88 L HN 0.387 nan 8.230 nan 0.000 0.482 89 P HA -0.202 nan 4.420 nan 0.000 0.215 89 P C 1.289 178.637 177.300 0.080 0.000 1.157 89 P CA 2.031 65.184 63.100 0.088 0.000 0.874 89 P CB 0.072 31.820 31.700 0.080 0.000 0.790 90 A N -1.161 121.701 122.820 0.069 0.000 1.908 90 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 90 A C 2.143 179.806 177.584 0.132 0.000 1.181 90 A CA 1.626 53.714 52.037 0.085 0.000 0.627 90 A CB -1.817 17.230 19.000 0.079 0.000 0.818 90 A HN 0.146 nan 8.150 nan 0.000 0.445 91 F N 0.427 120.364 119.950 -0.022 0.000 2.163 91 F HA -0.021 4.505 4.527 -0.002 0.000 0.297 91 F C 2.027 177.839 175.800 0.020 0.000 1.094 91 F CA 1.817 59.805 58.000 -0.019 0.000 1.290 91 F CB -0.366 38.614 39.000 -0.033 0.000 1.017 91 F HN 0.127 nan 8.300 nan 0.000 0.483 92 K N -0.067 120.296 120.400 -0.062 0.000 2.209 92 K HA -0.212 4.107 4.320 -0.002 0.000 0.204 92 K C 2.060 178.614 176.600 -0.076 0.000 1.048 92 K CA 1.335 57.546 56.287 -0.127 0.000 0.940 92 K CB -0.071 32.451 32.500 0.037 0.000 0.729 92 K HN 0.074 nan 8.250 nan 0.000 0.451 93 K N 0.882 121.272 120.400 -0.016 0.000 2.044 93 K HA 0.001 4.320 4.320 -0.002 0.000 0.204 93 K C 1.783 178.379 176.600 -0.006 0.000 1.049 93 K CA 1.454 57.752 56.287 0.018 0.000 0.945 93 K CB -0.349 32.178 32.500 0.044 0.000 0.724 93 K HN 0.046 nan 8.250 nan 0.000 0.440 94 A N 0.913 123.716 122.820 -0.029 0.000 1.940 94 A HA -0.143 4.176 4.320 -0.002 0.000 0.219 94 A C 2.216 179.759 177.584 -0.068 0.000 1.176 94 A CA 1.741 53.760 52.037 -0.030 0.000 0.631 94 A CB -0.519 18.477 19.000 -0.006 0.000 0.814 94 A HN 0.357 nan 8.150 nan 0.000 0.446 95 M N -0.888 118.584 119.600 -0.213 0.000 2.077 95 M HA -0.100 4.379 4.480 -0.002 0.000 0.261 95 M C 2.249 178.517 176.300 -0.053 0.000 1.070 95 M CA 1.343 56.525 55.300 -0.196 0.000 1.125 95 M CB -0.987 31.346 32.600 -0.445 0.000 1.339 95 M HN 0.259 nan 8.290 nan 0.000 0.409 96 V N 0.833 120.714 119.914 -0.055 0.000 2.490 96 V HA -0.270 3.849 4.120 -0.002 0.000 0.250 96 V C 1.740 177.876 176.094 0.071 0.000 1.061 96 V CA 1.779 64.078 62.300 -0.003 0.000 1.064 96 V CB -0.673 31.208 31.823 0.097 0.000 0.670 96 V HN 0.364 nan 8.190 nan 0.000 0.461 97 D N -0.852 119.595 120.400 0.077 0.000 2.103 97 D HA -0.132 4.507 4.640 -0.002 0.000 0.199 97 D C 1.829 178.208 176.300 0.132 0.000 0.978 97 D CA 0.987 55.048 54.000 0.102 0.000 0.829 97 D CB -0.299 40.556 40.800 0.091 0.000 0.981 97 D HN 0.415 nan 8.370 nan 0.000 0.464 98 F N 1.038 120.958 119.950 -0.051 0.000 2.161 98 F HA -0.106 4.420 4.527 -0.002 0.000 0.300 98 F C 2.253 177.990 175.800 -0.105 0.000 1.089 98 F CA 1.148 59.110 58.000 -0.062 0.000 1.282 98 F CB -0.291 38.671 39.000 -0.063 0.000 1.010 98 F HN -0.119 nan 8.300 nan 0.000 0.485 99 M N -0.693 118.810 119.600 -0.162 0.000 2.175 99 M HA -0.149 4.330 4.480 -0.002 0.000 0.264 99 M C 2.412 178.639 176.300 -0.121 0.000 1.063 99 M CA 1.576 56.626 55.300 -0.417 0.000 1.119 99 M CB -0.630 31.518 32.600 -0.753 0.000 1.377 99 M HN 0.226 nan 8.290 nan 0.000 0.415 100 A N 0.008 122.873 122.820 0.075 0.000 1.873 100 A HA -0.205 4.114 4.320 -0.002 0.000 0.215 100 A C 1.969 179.568 177.584 0.025 0.000 1.186 100 A CA 1.853 53.974 52.037 0.141 0.000 0.616 100 A CB -0.791 18.286 19.000 0.128 0.000 0.823 100 A HN 0.531 nan 8.150 nan 0.000 0.442 101 E N -0.344 119.844 120.200 -0.019 0.000 2.118 101 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 101 E C 1.822 178.363 176.600 -0.099 0.000 0.992 101 E CA 1.264 57.640 56.400 -0.039 0.000 0.804 101 E CB -0.222 29.474 29.700 -0.006 0.000 0.741 101 E HN 0.668 nan 8.360 nan 0.000 0.458 102 I N 0.305 120.738 120.570 -0.228 0.000 2.226 102 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 102 I C 2.052 178.160 176.117 -0.016 0.000 1.100 102 I CA 1.064 62.233 61.300 -0.218 0.000 1.374 102 I CB -0.016 37.743 38.000 -0.403 0.000 1.057 102 I HN -0.061 nan 8.210 nan 0.000 0.413 103 R N 0.884 121.404 120.500 0.033 0.000 2.404 103 R HA 0.118 4.457 4.340 -0.002 0.000 0.236 103 R C 0.995 177.327 176.300 0.053 0.000 1.044 103 R CA 0.495 56.662 56.100 0.112 0.000 1.133 103 R CB -0.325 30.052 30.300 0.128 0.000 1.142 103 R HN 0.429 nan 8.270 nan 0.000 0.512 104 G N 1.777 110.599 108.800 0.038 0.000 2.321 104 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.287 104 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.287 104 G C -0.076 174.833 174.900 0.015 0.000 1.018 104 G CA 0.396 45.512 45.100 0.028 0.000 0.855 104 G HN 0.591 nan 8.290 nan 0.000 0.507 105 N N -2.067 116.640 118.700 0.013 0.000 2.693 105 N HA -0.185 4.554 4.740 -0.002 0.000 0.249 105 N C 1.373 176.872 175.510 -0.018 0.000 1.119 105 N CA 1.820 54.872 53.050 0.003 0.000 0.717 105 N CB -0.545 37.948 38.487 0.010 0.000 1.071 105 N HN 0.668 nan 8.380 nan 0.000 0.555 106 K N -0.037 120.347 120.400 -0.026 0.000 2.305 106 K HA 0.085 4.404 4.320 -0.002 0.000 0.199 106 K C 0.864 177.413 176.600 -0.085 0.000 1.047 106 K CA 0.691 56.950 56.287 -0.045 0.000 0.976 106 K CB 0.542 33.016 32.500 -0.044 0.000 0.765 106 K HN 0.362 nan 8.250 nan 0.000 0.474 107 V N -2.470 117.368 119.914 -0.127 0.000 3.078 107 V HA 0.663 4.782 4.120 -0.002 0.000 0.311 107 V C -0.592 175.305 176.094 -0.328 0.000 1.138 107 V CA -1.031 61.112 62.300 -0.261 0.000 1.007 107 V CB 1.813 33.392 31.823 -0.406 0.000 1.045 107 V HN 0.088 nan 8.190 nan 0.000 0.432 108 T N -0.558 113.746 114.554 -0.418 0.000 2.907 108 T HA 0.836 5.185 4.350 -0.002 0.000 0.292 108 T C -1.103 173.268 174.700 -0.549 0.000 1.043 108 T CA -0.414 61.501 62.100 -0.308 0.000 1.003 108 T CB 1.728 70.535 68.868 -0.101 0.000 1.084 108 T HN 0.559 nan 8.240 nan 0.000 0.483 109 F N 0.840 120.729 119.950 -0.102 0.000 2.495 109 F HA 0.468 4.994 4.527 -0.002 0.000 0.327 109 F C 0.264 176.123 175.800 0.099 0.000 1.103 109 F CA -1.053 56.858 58.000 -0.148 0.000 0.949 109 F CB 1.661 40.409 39.000 -0.421 0.000 1.142 109 F HN 0.590 nan 8.300 nan 0.000 0.457 110 D N 4.855 125.535 120.400 0.466 0.000 2.325 110 D HA 0.200 4.839 4.640 -0.002 0.000 0.251 110 D C -1.606 174.973 176.300 0.465 0.000 1.196 110 D CA -2.497 51.737 54.000 0.390 0.000 0.866 110 D CB 1.459 42.468 40.800 0.349 0.000 1.101 110 D HN 0.116 nan 8.370 nan 0.000 0.476 111 P HA -0.137 nan 4.420 nan 0.000 0.220 111 P C 0.268 177.699 177.300 0.218 0.000 1.144 111 P CA 1.074 64.317 63.100 0.239 0.000 0.800 111 P CB 0.160 31.951 31.700 0.151 0.000 0.772 112 N N -1.612 117.219 118.700 0.219 0.000 2.461 112 N HA -0.051 4.688 4.740 -0.002 0.000 0.188 112 N C 1.257 176.773 175.510 0.010 0.000 1.134 112 N CA 0.180 53.300 53.050 0.117 0.000 0.878 112 N CB -0.270 38.267 38.487 0.084 0.000 0.972 112 N HN 0.334 nan 8.380 nan 0.000 0.456 113 H N -0.417 118.675 119.070 0.037 0.000 2.672 113 H HA 0.172 4.727 4.556 -0.002 0.000 0.277 113 H C -0.565 174.599 175.328 -0.275 0.000 1.074 113 H CA -0.237 55.692 56.048 -0.200 0.000 1.173 113 H CB 0.725 30.221 29.762 -0.444 0.000 1.558 113 H HN 0.099 nan 8.280 nan 0.000 0.539 114 L N 2.042 123.339 121.223 0.124 0.000 2.296 114 L HA 0.331 4.670 4.340 -0.002 0.000 0.286 114 L C -0.486 176.446 176.870 0.104 0.000 1.023 114 L CA -0.730 54.229 54.840 0.198 0.000 0.812 114 L CB 1.515 43.749 42.059 0.292 0.000 1.223 114 L HN -0.096 nan 8.230 nan 0.000 0.421 115 V N 6.165 126.116 119.914 0.062 0.000 2.444 115 V HA 0.547 4.666 4.120 -0.002 0.000 0.294 115 V C -0.495 175.630 176.094 0.052 0.000 1.022 115 V CA -0.669 61.656 62.300 0.041 0.000 0.850 115 V CB 1.547 33.352 31.823 -0.029 0.000 0.992 115 V HN 0.743 nan 8.190 nan 0.000 0.426 116 L N 6.086 127.363 121.223 0.090 0.000 2.417 116 L HA 0.681 5.021 4.340 -0.002 0.000 0.268 116 L C 0.773 177.689 176.870 0.077 0.000 1.158 116 L CA 0.271 55.180 54.840 0.114 0.000 0.819 116 L CB 1.279 43.458 42.059 0.200 0.000 1.112 116 L HN 0.969 nan 8.230 nan 0.000 0.458 117 T N -1.392 113.208 114.554 0.076 0.000 2.864 117 T HA 0.625 4.974 4.350 -0.002 0.000 0.299 117 T C -0.323 174.418 174.700 0.069 0.000 1.166 117 T CA -0.783 61.349 62.100 0.054 0.000 1.007 117 T CB 1.768 70.659 68.868 0.039 0.000 1.219 117 T HN 0.595 nan 8.240 nan 0.000 0.506 118 A N 1.093 123.950 122.820 0.063 0.000 3.026 118 A HA 0.669 4.988 4.320 -0.002 0.000 0.272 118 A C 1.266 178.890 177.584 0.066 0.000 1.782 118 A CA 0.322 52.400 52.037 0.067 0.000 1.451 118 A CB -1.759 17.279 19.000 0.063 0.000 1.081 118 A HN 2.225 nan 8.150 nan 0.000 0.611 119 G N -0.407 108.427 108.800 0.056 0.000 2.707 119 G HA2 0.247 4.206 3.960 -0.002 0.000 0.686 119 G HA3 0.247 4.206 3.960 -0.002 0.000 0.686 119 G C 0.773 175.697 174.900 0.040 0.000 1.315 119 G CA -0.334 44.788 45.100 0.036 0.000 0.832 119 G HN 1.640 nan 8.290 nan 0.000 0.573 120 A N -0.765 122.066 122.820 0.018 0.000 2.014 120 A HA 0.228 4.547 4.320 -0.002 0.000 0.218 120 A C 2.563 180.216 177.584 0.116 0.000 1.163 120 A CA 2.706 54.774 52.037 0.051 0.000 0.652 120 A CB -0.699 18.299 19.000 -0.003 0.000 0.808 120 A HN 1.523 nan 8.150 nan 0.000 0.449 121 T N -0.451 114.171 114.554 0.114 0.000 2.720 121 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 121 T C 2.256 177.049 174.700 0.155 0.000 1.037 121 T CA 1.842 64.039 62.100 0.162 0.000 1.144 121 T CB -0.292 68.662 68.868 0.144 0.000 0.864 121 T HN 0.490 nan 8.240 nan 0.000 0.444 122 S N 0.480 116.252 115.700 0.121 0.000 2.357 122 S HA 0.019 4.488 4.470 -0.002 0.000 0.221 122 S C 2.455 177.122 174.600 0.112 0.000 1.031 122 S CA 1.103 59.370 58.200 0.111 0.000 0.982 122 S CB -0.556 62.696 63.200 0.086 0.000 0.853 122 S HN 0.522 nan 8.310 nan 0.000 0.458 123 A N 2.224 125.106 122.820 0.105 0.000 1.908 123 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 123 A C 1.971 179.667 177.584 0.186 0.000 1.181 123 A CA 1.903 54.003 52.037 0.105 0.000 0.627 123 A CB -0.988 18.086 19.000 0.123 0.000 0.818 123 A HN 0.576 nan 8.150 nan 0.000 0.445 124 N N -0.216 118.610 118.700 0.211 0.000 2.018 124 N HA -0.200 4.539 4.740 -0.002 0.000 0.196 124 N C 1.783 177.391 175.510 0.164 0.000 1.043 124 N CA 1.763 54.948 53.050 0.226 0.000 0.856 124 N CB -0.560 38.093 38.487 0.277 0.000 1.042 124 N HN 0.738 nan 8.380 nan 0.000 0.423 125 E N -0.053 120.230 120.200 0.138 0.000 2.077 125 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 125 E C 1.453 178.135 176.600 0.137 0.000 0.989 125 E CA 1.241 57.685 56.400 0.074 0.000 0.800 125 E CB 0.011 29.779 29.700 0.113 0.000 0.746 125 E HN 0.254 nan 8.360 nan 0.000 0.452 126 T N 0.477 115.149 114.554 0.196 0.000 2.720 126 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 126 T C 1.353 176.122 174.700 0.114 0.000 1.037 126 T CA 1.048 63.263 62.100 0.191 0.000 1.144 126 T CB -0.331 68.561 68.868 0.039 0.000 0.864 126 T HN 0.148 nan 8.240 nan 0.000 0.444 127 F N 1.217 121.176 119.950 0.015 0.000 2.134 127 F HA -0.027 4.499 4.527 -0.002 0.000 0.299 127 F C 2.122 177.857 175.800 -0.109 0.000 1.097 127 F CA 0.283 58.239 58.000 -0.074 0.000 1.264 127 F CB -0.459 38.485 39.000 -0.095 0.000 1.001 127 F HN 0.104 nan 8.300 nan 0.000 0.479 128 I N -1.256 119.378 120.570 0.105 0.000 2.226 128 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 128 I C 2.419 178.499 176.117 -0.062 0.000 1.100 128 I CA 1.376 62.638 61.300 -0.062 0.000 1.374 128 I CB -1.497 36.389 38.000 -0.190 0.000 1.057 128 I HN 0.024 nan 8.210 nan 0.000 0.413 129 F N 0.913 120.857 119.950 -0.009 0.000 2.161 129 F HA -0.232 4.295 4.527 -0.002 0.000 0.300 129 F C 2.754 178.533 175.800 -0.035 0.000 1.089 129 F CA 1.231 59.211 58.000 -0.033 0.000 1.282 129 F CB -0.902 38.069 39.000 -0.048 0.000 1.010 129 F HN 0.124 nan 8.300 nan 0.000 0.485 130 C N -0.720 118.670 119.300 0.150 0.000 2.485 130 C HA 0.031 4.490 4.460 -0.002 0.000 0.277 130 C C 2.600 177.593 174.990 0.005 0.000 1.376 130 C CA 0.454 59.505 59.018 0.055 0.000 1.759 130 C CB -1.036 26.701 27.740 -0.006 0.000 1.970 130 C HN 0.366 nan 8.230 nan 0.000 0.509 131 L N -0.311 120.896 121.223 -0.027 0.000 2.515 131 L HA 0.332 4.671 4.340 -0.002 0.000 0.223 131 L C 0.895 177.738 176.870 -0.046 0.000 1.079 131 L CA 0.333 55.102 54.840 -0.118 0.000 0.857 131 L CB -0.192 41.692 42.059 -0.292 0.000 1.050 131 L HN 0.189 nan 8.230 nan 0.000 0.476 132 A N -0.657 122.146 122.820 -0.028 0.000 2.449 132 A HA 0.564 4.883 4.320 -0.002 0.000 0.302 132 A C -1.390 176.189 177.584 -0.008 0.000 1.048 132 A CA -0.700 51.326 52.037 -0.019 0.000 0.708 132 A CB 1.285 20.257 19.000 -0.046 0.000 1.274 132 A HN -0.078 nan 8.150 nan 0.000 0.410 133 D N 1.588 121.990 120.400 0.003 0.000 2.340 133 D HA 0.474 5.113 4.640 -0.002 0.000 0.251 133 D C -2.522 173.774 176.300 -0.008 0.000 1.080 133 D CA -1.141 52.867 54.000 0.013 0.000 0.971 133 D CB 0.534 41.346 40.800 0.019 0.000 1.137 133 D HN 0.194 nan 8.370 nan 0.000 0.475 134 P HA 0.132 nan 4.420 nan 0.000 0.266 134 P C 0.775 178.068 177.300 -0.012 0.000 1.195 134 P CA 0.516 63.608 63.100 -0.013 0.000 0.768 134 P CB 0.492 32.194 31.700 0.003 0.000 0.838 135 G N 0.924 109.713 108.800 -0.018 0.000 2.176 135 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 135 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 135 G C 0.106 174.991 174.900 -0.026 0.000 0.979 135 G CA -0.198 44.892 45.100 -0.016 0.000 0.641 135 G HN 0.555 nan 8.290 nan 0.000 0.530 136 E N -0.178 120.003 120.200 -0.032 0.000 2.254 136 E HA 0.767 5.116 4.350 -0.002 0.000 0.258 136 E C 0.240 176.809 176.600 -0.053 0.000 1.033 136 E CA -0.180 56.197 56.400 -0.038 0.000 0.893 136 E CB 1.771 31.455 29.700 -0.027 0.000 1.204 136 E HN 0.792 nan 8.360 nan 0.000 0.425 137 A N 0.433 123.217 122.820 -0.060 0.000 2.527 137 A HA 0.632 4.951 4.320 -0.002 0.000 0.293 137 A C -1.494 176.046 177.584 -0.073 0.000 1.117 137 A CA -0.606 51.386 52.037 -0.074 0.000 0.723 137 A CB 1.982 20.934 19.000 -0.080 0.000 1.313 137 A HN 0.290 nan 8.150 nan 0.000 0.411 138 V N 1.385 121.241 119.914 -0.097 0.000 2.735 138 V HA 0.617 4.736 4.120 -0.002 0.000 0.310 138 V C -1.143 174.880 176.094 -0.119 0.000 1.061 138 V CA -0.729 61.509 62.300 -0.105 0.000 0.913 138 V CB 1.645 33.372 31.823 -0.161 0.000 1.005 138 V HN 0.778 nan 8.190 nan 0.000 0.428 139 L N 6.933 128.109 121.223 -0.078 0.000 2.289 139 L HA 0.612 4.951 4.340 -0.002 0.000 0.285 139 L C -0.580 176.203 176.870 -0.144 0.000 1.049 139 L CA -0.348 54.443 54.840 -0.081 0.000 0.804 139 L CB 1.397 43.465 42.059 0.014 0.000 1.195 139 L HN 0.460 nan 8.230 nan 0.000 0.428 140 I N 3.884 124.342 120.570 -0.187 0.000 2.499 140 I HA 0.344 4.513 4.170 -0.002 0.000 0.288 140 I C -2.436 173.633 176.117 -0.080 0.000 1.048 140 I CA -2.181 58.982 61.300 -0.228 0.000 1.062 140 I CB 2.558 40.235 38.000 -0.538 0.000 1.238 140 I HN 0.279 nan 8.210 nan 0.000 0.426 141 P HA 0.091 nan 4.420 nan 0.000 0.268 141 P C -0.374 177.030 177.300 0.173 0.000 1.204 141 P CA 0.088 63.213 63.100 0.041 0.000 0.768 141 P CB 0.599 32.309 31.700 0.018 0.000 0.842 142 T N 5.113 119.769 114.554 0.170 0.000 2.837 142 T HA 0.434 4.783 4.350 -0.002 0.000 0.285 142 T C -2.272 172.469 174.700 0.069 0.000 0.984 142 T CA -1.667 60.552 62.100 0.198 0.000 1.049 142 T CB 0.457 69.519 68.868 0.324 0.000 0.947 142 T HN 0.311 nan 8.240 nan 0.000 0.472 143 P HA 0.343 nan 4.420 nan 0.000 0.281 143 P C -1.565 175.650 177.300 -0.142 0.000 1.249 143 P CA -0.355 62.615 63.100 -0.216 0.000 0.810 143 P CB 0.654 32.087 31.700 -0.444 0.000 1.008 144 Y N -0.661 119.606 120.300 -0.055 0.000 2.644 144 Y HA 0.483 5.032 4.550 -0.002 0.000 0.338 144 Y C -0.743 175.153 175.900 -0.006 0.000 1.119 144 Y CA -2.162 55.945 58.100 0.012 0.000 1.060 144 Y CB 0.018 38.599 38.460 0.201 0.000 1.294 144 Y HN 0.264 nan 8.280 nan 0.000 0.472 145 Y N 5.836 126.169 120.300 0.055 0.000 2.815 145 Y HA 0.184 4.733 4.550 -0.002 0.000 0.346 145 Y C -1.612 174.263 175.900 -0.042 0.000 1.267 145 Y CA -2.650 55.308 58.100 -0.237 0.000 1.604 145 Y CB 0.453 38.492 38.460 -0.702 0.000 1.218 145 Y HN 0.514 nan 8.280 nan 0.000 0.527 146 P HA -0.160 nan 4.420 nan 0.000 0.220 146 P C 1.414 178.449 177.300 -0.442 0.000 1.144 146 P CA 1.926 64.853 63.100 -0.287 0.000 0.800 146 P CB -0.022 31.476 31.700 -0.336 0.000 0.772 147 G N -1.027 107.029 108.800 -1.240 0.000 2.470 147 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 147 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 147 G C 1.159 175.837 174.900 -0.370 0.000 1.121 147 G CA 0.048 44.541 45.100 -1.011 0.000 0.766 147 G HN 0.101 nan 8.290 nan 0.000 0.553 148 F N 1.766 121.564 119.950 -0.254 0.000 2.216 148 F HA 0.004 4.530 4.527 -0.002 0.000 0.300 148 F C 2.171 177.956 175.800 -0.024 0.000 1.085 148 F CA 0.368 58.355 58.000 -0.022 0.000 1.326 148 F CB -0.286 38.682 39.000 -0.053 0.000 1.027 148 F HN 0.153 nan 8.300 nan 0.000 0.497 149 D N -0.676 119.853 120.400 0.214 0.000 2.309 149 D HA -0.141 4.498 4.640 -0.002 0.000 0.212 149 D C 2.439 178.778 176.300 0.064 0.000 0.968 149 D CA 0.639 54.722 54.000 0.138 0.000 0.882 149 D CB 0.004 40.905 40.800 0.167 0.000 0.918 149 D HN 0.243 nan 8.370 nan 0.000 0.503 150 R N 0.473 121.003 120.500 0.049 0.000 2.102 150 R HA -0.040 4.299 4.340 -0.002 0.000 0.208 150 R C 1.199 177.594 176.300 0.159 0.000 1.131 150 R CA 0.383 56.506 56.100 0.038 0.000 1.054 150 R CB 0.195 30.465 30.300 -0.050 0.000 0.954 150 R HN -0.080 nan 8.270 nan 0.000 0.465 151 D N 1.489 121.989 120.400 0.167 0.000 2.092 151 D HA -0.170 4.469 4.640 -0.002 0.000 0.193 151 D C 1.895 178.265 176.300 0.118 0.000 0.994 151 D CA 1.392 55.510 54.000 0.196 0.000 0.828 151 D CB -0.229 40.739 40.800 0.279 0.000 0.963 151 D HN 0.270 nan 8.370 nan 0.000 0.450 152 L N -0.465 120.807 121.223 0.081 0.000 2.492 152 L HA 0.083 4.422 4.340 -0.002 0.000 0.223 152 L C 1.593 178.416 176.870 -0.078 0.000 1.132 152 L CA 0.733 55.546 54.840 -0.044 0.000 0.850 152 L CB -0.113 41.872 42.059 -0.123 0.000 0.966 152 L HN 0.018 nan 8.230 nan 0.000 0.454 153 K N -2.201 118.199 120.400 -0.000 0.000 2.474 153 K HA 0.001 4.321 4.320 -0.002 0.000 0.202 153 K C 1.557 178.215 176.600 0.097 0.000 1.248 153 K CA -0.302 55.987 56.287 0.004 0.000 0.946 153 K CB -0.289 32.219 32.500 0.013 0.000 1.102 153 K HN -0.018 nan 8.250 nan 0.000 0.541 154 W N 3.604 124.862 121.300 -0.071 0.000 2.298 154 W HA -0.177 4.482 4.660 -0.001 0.000 0.328 154 W C 1.433 177.913 176.519 -0.064 0.000 1.259 154 W CA 1.770 59.082 57.345 -0.055 0.000 1.251 154 W CB -0.162 29.278 29.460 -0.034 0.000 1.161 154 W HN -0.098 nan 8.180 nan 0.000 0.466 155 R N -1.056 119.415 120.500 -0.049 0.000 2.290 155 R HA 0.059 4.398 4.340 -0.002 0.000 0.197 155 R C 1.934 178.164 176.300 -0.117 0.000 0.913 155 R CA 1.242 57.240 56.100 -0.169 0.000 1.040 155 R CB -0.505 29.691 30.300 -0.173 0.000 0.992 155 R HN 0.303 nan 8.270 nan 0.000 0.500 156 T N -2.877 111.492 114.554 -0.309 0.000 3.054 156 T HA 0.116 4.465 4.350 -0.002 0.000 0.259 156 T C 1.600 176.192 174.700 -0.180 0.000 1.092 156 T CA 0.707 62.521 62.100 -0.477 0.000 1.121 156 T CB 0.391 68.865 68.868 -0.658 0.000 0.912 156 T HN 0.327 nan 8.240 nan 0.000 0.489 157 G N 0.905 109.651 108.800 -0.091 0.000 2.168 157 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.263 157 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.263 157 G C 0.138 175.008 174.900 -0.050 0.000 0.977 157 G CA 0.224 45.301 45.100 -0.038 0.000 0.659 157 G HN 0.713 nan 8.290 nan 0.000 0.533 158 V N 0.148 120.008 119.914 -0.090 0.000 2.785 158 V HA 0.628 4.747 4.120 -0.002 0.000 0.300 158 V C 0.534 176.586 176.094 -0.070 0.000 1.062 158 V CA -0.251 61.996 62.300 -0.089 0.000 1.029 158 V CB 1.820 33.565 31.823 -0.130 0.000 1.024 158 V HN 0.426 nan 8.190 nan 0.000 0.477 159 E N 2.498 122.657 120.200 -0.068 0.000 2.212 159 E HA 0.567 4.916 4.350 -0.002 0.000 0.270 159 E C -1.120 175.427 176.600 -0.089 0.000 0.956 159 E CA -0.494 55.869 56.400 -0.061 0.000 0.825 159 E CB 1.503 31.176 29.700 -0.045 0.000 1.167 159 E HN 0.499 nan 8.360 nan 0.000 0.400 160 I N 3.159 123.674 120.570 -0.091 0.000 2.354 160 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 160 I C -0.853 175.204 176.117 -0.100 0.000 0.989 160 I CA -1.050 60.170 61.300 -0.132 0.000 1.188 160 I CB 1.656 39.554 38.000 -0.170 0.000 1.342 160 I HN 0.214 nan 8.210 nan 0.000 0.457 161 V N 8.584 128.433 119.914 -0.109 0.000 2.409 161 V HA 0.386 4.505 4.120 -0.002 0.000 0.291 161 V C -2.127 173.897 176.094 -0.117 0.000 1.020 161 V CA -1.712 60.534 62.300 -0.090 0.000 0.848 161 V CB 1.776 33.551 31.823 -0.080 0.000 0.990 161 V HN 0.565 nan 8.190 nan 0.000 0.430 162 P HA 0.374 nan 4.420 nan 0.000 0.278 162 P C -0.776 176.308 177.300 -0.359 0.000 1.238 162 P CA -0.199 62.770 63.100 -0.217 0.000 0.794 162 P CB 1.296 32.857 31.700 -0.232 0.000 0.955 163 I N 3.315 123.735 120.570 -0.250 0.000 2.371 163 I HA 0.236 4.405 4.170 -0.002 0.000 0.282 163 I C 0.641 176.672 176.117 -0.143 0.000 1.031 163 I CA -0.668 60.514 61.300 -0.196 0.000 1.180 163 I CB 0.153 38.081 38.000 -0.119 0.000 1.336 163 I HN 0.351 nan 8.210 nan 0.000 0.467 164 H N 4.344 123.435 119.070 0.035 0.000 2.683 164 H HA 0.314 4.869 4.556 -0.002 0.000 0.339 164 H C -0.490 174.865 175.328 0.045 0.000 1.081 164 H CA -0.224 55.857 56.048 0.055 0.000 1.432 164 H CB 0.932 30.731 29.762 0.061 0.000 1.462 164 H HN 0.528 nan 8.280 nan 0.000 0.557 165 C N 2.234 121.672 119.300 0.231 0.000 2.614 165 C HA 0.598 5.057 4.460 -0.002 0.000 0.320 165 C C 0.234 175.312 174.990 0.146 0.000 1.200 165 C CA -0.710 58.402 59.018 0.157 0.000 1.700 165 C CB 1.337 29.194 27.740 0.195 0.000 2.275 165 C HN 0.971 nan 8.230 nan 0.000 0.492 166 T N -1.770 112.708 114.554 -0.125 0.000 2.887 166 T HA 0.434 4.783 4.350 -0.002 0.000 0.292 166 T C 0.713 174.786 174.700 -1.046 0.000 1.087 166 T CA -0.102 61.756 62.100 -0.403 0.000 1.009 166 T CB 1.294 70.060 68.868 -0.170 0.000 1.203 166 T HN 0.662 nan 8.240 nan 0.000 0.518 167 S N 0.421 115.435 115.700 -1.144 0.000 2.453 167 S HA -0.078 4.391 4.470 -0.002 0.000 0.231 167 S C 2.008 176.382 174.600 -0.375 0.000 1.005 167 S CA 0.805 58.412 58.200 -0.989 0.000 0.949 167 S CB -0.976 62.081 63.200 -0.239 0.000 0.774 167 S HN 0.702 nan 8.310 nan 0.000 0.510 168 S N 3.525 119.076 115.700 -0.248 0.000 2.413 168 S HA -0.155 4.314 4.470 -0.002 0.000 0.237 168 S C 1.345 175.880 174.600 -0.108 0.000 1.044 168 S CA 1.600 59.728 58.200 -0.121 0.000 1.024 168 S CB -0.519 62.627 63.200 -0.090 0.000 0.829 168 S HN 0.938 nan 8.310 nan 0.000 0.475 169 N N -0.674 117.932 118.700 -0.156 0.000 2.451 169 N HA 0.270 5.009 4.740 -0.002 0.000 0.271 169 N C 0.478 175.936 175.510 -0.087 0.000 1.410 169 N CA 0.296 53.289 53.050 -0.094 0.000 0.884 169 N CB -0.087 38.357 38.487 -0.071 0.000 1.332 169 N HN 0.294 nan 8.380 nan 0.000 0.498 170 G N 0.558 109.288 108.800 -0.117 0.000 2.221 170 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.265 170 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.265 170 G C 0.054 175.003 174.900 0.082 0.000 1.041 170 G CA 0.021 45.122 45.100 0.002 0.000 0.807 170 G HN 0.382 nan 8.290 nan 0.000 0.502 171 F N -1.915 117.982 119.950 -0.087 0.000 3.091 171 F HA -0.224 4.302 4.527 -0.002 0.000 0.288 171 F C 1.261 177.003 175.800 -0.096 0.000 0.907 171 F CA 1.583 59.511 58.000 -0.120 0.000 1.028 171 F CB -1.846 37.023 39.000 -0.218 0.000 1.022 171 F HN 0.592 nan 8.300 nan 0.000 0.665 172 Q N -0.072 119.746 119.800 0.030 0.000 2.312 172 Q HA 0.583 4.922 4.340 -0.002 0.000 0.236 172 Q C 0.498 176.494 176.000 -0.006 0.000 0.965 172 Q CA -0.974 54.834 55.803 0.008 0.000 0.894 172 Q CB 1.524 30.254 28.738 -0.013 0.000 1.225 172 Q HN 0.307 nan 8.270 nan 0.000 0.478 173 I N 0.731 121.289 120.570 -0.019 0.000 2.575 173 I HA 0.064 4.233 4.170 -0.002 0.000 0.285 173 I C 0.267 176.353 176.117 -0.052 0.000 1.085 173 I CA 0.613 61.889 61.300 -0.039 0.000 1.403 173 I CB 1.133 39.100 38.000 -0.054 0.000 1.409 173 I HN 0.433 nan 8.210 nan 0.000 0.557 174 T N 4.828 119.342 114.554 -0.067 0.000 2.887 174 T HA 0.151 4.500 4.350 -0.002 0.000 0.288 174 T C 0.873 175.511 174.700 -0.104 0.000 1.021 174 T CA -0.520 61.540 62.100 -0.066 0.000 1.000 174 T CB 1.885 70.725 68.868 -0.046 0.000 1.034 174 T HN 0.658 nan 8.240 nan 0.000 0.467 175 E N 1.451 121.602 120.200 -0.081 0.000 2.118 175 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 175 E C 1.538 178.083 176.600 -0.092 0.000 0.992 175 E CA 1.446 57.791 56.400 -0.092 0.000 0.804 175 E CB 0.182 29.865 29.700 -0.029 0.000 0.741 175 E HN 0.605 nan 8.360 nan 0.000 0.458 176 T N 0.240 114.761 114.554 -0.055 0.000 2.821 176 T HA -0.067 4.282 4.350 -0.002 0.000 0.267 176 T C 1.798 176.474 174.700 -0.040 0.000 1.046 176 T CA 1.085 63.167 62.100 -0.030 0.000 1.139 176 T CB -0.094 68.767 68.868 -0.011 0.000 0.871 176 T HN 0.248 nan 8.240 nan 0.000 0.454 177 A N 0.996 123.778 122.820 -0.063 0.000 1.929 177 A HA 0.111 4.430 4.320 -0.002 0.000 0.216 177 A C 2.265 179.774 177.584 -0.125 0.000 1.176 177 A CA 0.927 52.928 52.037 -0.060 0.000 0.628 177 A CB -0.697 18.275 19.000 -0.047 0.000 0.816 177 A HN 0.436 nan 8.150 nan 0.000 0.444 178 L N -1.015 120.058 121.223 -0.250 0.000 1.994 178 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 178 L C 2.706 179.411 176.870 -0.276 0.000 1.071 178 L CA 1.757 56.297 54.840 -0.500 0.000 0.745 178 L CB -0.478 40.936 42.059 -1.076 0.000 0.892 178 L HN 0.350 nan 8.230 nan 0.000 0.431 179 E N 0.355 120.477 120.200 -0.130 0.000 2.085 179 E HA -0.288 4.061 4.350 -0.002 0.000 0.194 179 E C 1.999 178.681 176.600 0.136 0.000 0.994 179 E CA 1.566 58.032 56.400 0.111 0.000 0.801 179 E CB -0.030 29.718 29.700 0.080 0.000 0.743 179 E HN 0.393 nan 8.360 nan 0.000 0.453 180 E N -0.854 119.382 120.200 0.059 0.000 2.106 180 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 180 E C 1.866 178.505 176.600 0.066 0.000 0.984 180 E CA 0.952 57.391 56.400 0.065 0.000 0.806 180 E CB -0.156 29.569 29.700 0.042 0.000 0.750 180 E HN 0.290 nan 8.360 nan 0.000 0.458 181 A N 0.226 123.069 122.820 0.038 0.000 1.898 181 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 181 A C 2.016 179.654 177.584 0.090 0.000 1.181 181 A CA 1.281 53.326 52.037 0.013 0.000 0.620 181 A CB -0.927 18.046 19.000 -0.045 0.000 0.819 181 A HN 0.544 nan 8.150 nan 0.000 0.442 182 Y N 0.032 120.375 120.300 0.072 0.000 2.165 182 Y HA -0.240 4.309 4.550 -0.002 0.000 0.286 182 Y C 2.670 178.612 175.900 0.069 0.000 1.155 182 Y CA 2.324 60.499 58.100 0.125 0.000 1.164 182 Y CB -0.057 38.562 38.460 0.265 0.000 0.978 182 Y HN 0.332 nan 8.280 nan 0.000 0.513 183 Q N 0.470 120.401 119.800 0.218 0.000 2.167 183 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 183 Q C 2.137 178.157 176.000 0.033 0.000 0.970 183 Q CA 1.536 57.413 55.803 0.122 0.000 0.855 183 Q CB -0.174 28.640 28.738 0.127 0.000 0.911 183 Q HN 0.633 nan 8.270 nan 0.000 0.438 184 E N -0.505 119.710 120.200 0.025 0.000 2.150 184 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 184 E C 1.652 178.232 176.600 -0.033 0.000 0.985 184 E CA 0.828 57.230 56.400 0.003 0.000 0.814 184 E CB 0.151 29.854 29.700 0.006 0.000 0.752 184 E HN 0.343 nan 8.360 nan 0.000 0.466 185 A N 0.891 123.664 122.820 -0.078 0.000 1.872 185 A HA -0.180 4.139 4.320 -0.002 0.000 0.214 185 A C 1.978 179.483 177.584 -0.132 0.000 1.187 185 A CA 1.480 53.442 52.037 -0.125 0.000 0.614 185 A CB -0.428 18.449 19.000 -0.205 0.000 0.826 185 A HN 0.233 nan 8.150 nan 0.000 0.442 186 E N -0.308 119.797 120.200 -0.158 0.000 2.085 186 E HA -0.225 4.125 4.350 -0.002 0.000 0.194 186 E C 1.964 178.534 176.600 -0.050 0.000 0.994 186 E CA 1.610 57.943 56.400 -0.111 0.000 0.801 186 E CB -0.062 29.594 29.700 -0.073 0.000 0.743 186 E HN 0.431 nan 8.360 nan 0.000 0.453 187 K N 0.213 120.595 120.400 -0.029 0.000 2.103 187 K HA -0.101 4.218 4.320 -0.002 0.000 0.207 187 K C 1.707 178.299 176.600 -0.014 0.000 1.048 187 K CA 1.334 57.616 56.287 -0.009 0.000 0.930 187 K CB 0.046 32.548 32.500 0.004 0.000 0.716 187 K HN 0.014 nan 8.250 nan 0.000 0.444 188 R N 0.459 120.945 120.500 -0.024 0.000 2.310 188 R HA 0.150 4.489 4.340 -0.002 0.000 0.202 188 R C -0.250 176.034 176.300 -0.027 0.000 0.933 188 R CA 0.234 56.322 56.100 -0.021 0.000 1.054 188 R CB -0.034 30.252 30.300 -0.022 0.000 0.985 188 R HN 0.206 nan 8.270 nan 0.000 0.489 189 N N 0.599 119.278 118.700 -0.036 0.000 2.754 189 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 189 N C -1.050 174.433 175.510 -0.045 0.000 1.093 189 N CA 0.935 53.963 53.050 -0.036 0.000 0.699 189 N CB -1.337 37.139 38.487 -0.020 0.000 1.016 189 N HN 0.257 nan 8.380 nan 0.000 0.552 190 L N 0.274 121.457 121.223 -0.067 0.000 2.317 190 L HA 0.423 4.762 4.340 -0.002 0.000 0.281 190 L C 1.047 177.856 176.870 -0.102 0.000 1.024 190 L CA -0.720 54.077 54.840 -0.071 0.000 0.810 190 L CB 1.779 43.794 42.059 -0.073 0.000 1.240 190 L HN -0.006 nan 8.230 nan 0.000 0.427 191 R N 2.090 122.543 120.500 -0.079 0.000 2.234 191 R HA 0.413 4.752 4.340 -0.002 0.000 0.324 191 R C -1.011 175.236 176.300 -0.088 0.000 1.054 191 R CA -0.501 55.549 56.100 -0.083 0.000 0.912 191 R CB 0.989 31.266 30.300 -0.039 0.000 1.030 191 R HN 0.435 nan 8.270 nan 0.000 0.455 192 V N 6.298 126.132 119.914 -0.135 0.000 2.488 192 V HA 0.100 4.219 4.120 -0.002 0.000 0.277 192 V C 0.721 176.823 176.094 0.014 0.000 1.046 192 V CA -0.057 62.194 62.300 -0.082 0.000 0.986 192 V CB 1.487 33.227 31.823 -0.139 0.000 0.989 192 V HN 0.843 nan 8.190 nan 0.000 0.475 193 K N 2.824 123.245 120.400 0.036 0.000 2.367 193 K HA 0.392 4.711 4.320 -0.002 0.000 0.195 193 K C 0.590 177.282 176.600 0.153 0.000 1.060 193 K CA 0.656 57.000 56.287 0.095 0.000 1.022 193 K CB 1.436 33.977 32.500 0.069 0.000 0.894 193 K HN 0.870 nan 8.250 nan 0.000 0.540 194 G N -0.068 108.792 108.800 0.099 0.000 2.349 194 G HA2 0.344 4.303 3.960 -0.002 0.000 0.294 194 G HA3 0.344 4.303 3.960 -0.002 0.000 0.294 194 G C -1.802 173.139 174.900 0.069 0.000 1.380 194 G CA -0.652 44.515 45.100 0.112 0.000 0.811 194 G HN -0.171 nan 8.290 nan 0.000 0.519 195 V N 0.503 120.457 119.914 0.067 0.000 2.540 195 V HA 0.664 4.783 4.120 -0.002 0.000 0.302 195 V C -0.241 175.823 176.094 -0.049 0.000 1.035 195 V CA -0.695 61.623 62.300 0.028 0.000 0.873 195 V CB 1.546 33.429 31.823 0.099 0.000 0.992 195 V HN 0.743 nan 8.190 nan 0.000 0.428 196 L N 5.362 126.505 121.223 -0.132 0.000 2.313 196 L HA 0.785 5.125 4.340 -0.002 0.000 0.283 196 L C -0.992 175.793 176.870 -0.141 0.000 1.013 196 L CA -0.315 54.408 54.840 -0.195 0.000 0.816 196 L CB 1.677 43.510 42.059 -0.378 0.000 1.236 196 L HN 0.487 nan 8.230 nan 0.000 0.419 197 V N 3.257 123.136 119.914 -0.060 0.000 2.823 197 V HA 0.491 4.610 4.120 -0.002 0.000 0.312 197 V C -0.300 175.848 176.094 0.089 0.000 1.072 197 V CA -0.378 61.930 62.300 0.013 0.000 0.937 197 V CB 2.663 34.497 31.823 0.019 0.000 1.013 197 V HN 0.754 nan 8.190 nan 0.000 0.430 198 T N 4.074 118.712 114.554 0.140 0.000 2.788 198 T HA 0.382 4.731 4.350 -0.002 0.000 0.296 198 T C -0.570 174.224 174.700 0.158 0.000 1.009 198 T CA -0.260 61.958 62.100 0.197 0.000 0.949 198 T CB 0.127 69.141 68.868 0.243 0.000 0.946 198 T HN 0.618 nan 8.240 nan 0.000 0.453 199 N N 4.864 123.680 118.700 0.194 0.000 2.540 199 N HA 0.426 5.165 4.740 -0.002 0.000 0.275 199 N C -3.037 172.668 175.510 0.325 0.000 1.053 199 N CA -1.989 51.200 53.050 0.231 0.000 0.876 199 N CB 1.704 40.317 38.487 0.210 0.000 1.284 199 N HN 0.148 nan 8.380 nan 0.000 0.518 200 P HA 0.077 nan 4.420 nan 0.000 0.272 200 P C -0.451 176.905 177.300 0.094 0.000 1.230 200 P CA -0.273 62.898 63.100 0.120 0.000 0.788 200 P CB 0.689 32.390 31.700 0.003 0.000 0.949 201 S N 1.851 117.559 115.700 0.013 0.000 2.565 201 S HA 0.248 4.717 4.470 -0.002 0.000 0.274 201 S C -0.075 174.470 174.600 -0.092 0.000 1.309 201 S CA -0.332 57.851 58.200 -0.029 0.000 1.043 201 S CB -0.542 62.606 63.200 -0.086 0.000 0.939 201 S HN 0.406 nan 8.310 nan 0.000 0.504 202 N N 3.780 122.403 118.700 -0.128 0.000 2.399 202 N HA 0.491 5.230 4.740 -0.002 0.000 0.280 202 N C -2.246 173.056 175.510 -0.346 0.000 1.008 202 N CA -2.252 50.607 53.050 -0.319 0.000 0.894 202 N CB 2.054 40.424 38.487 -0.194 0.000 1.273 202 N HN 0.362 nan 8.380 nan 0.000 0.486 203 P HA 0.146 nan 4.420 nan 0.000 0.261 203 P C 1.128 178.082 177.300 -0.577 0.000 1.268 203 P CA 0.099 62.732 63.100 -0.778 0.000 0.833 203 P CB 0.559 31.851 31.700 -0.679 0.000 1.231 204 L N -0.311 120.549 121.223 -0.605 0.000 2.046 204 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 204 L C 1.880 178.734 176.870 -0.026 0.000 1.077 204 L CA 1.755 56.294 54.840 -0.501 0.000 0.747 204 L CB -1.440 40.331 42.059 -0.479 0.000 0.896 204 L HN 0.168 nan 8.230 nan 0.000 0.432 205 G N 0.396 109.248 108.800 0.087 0.000 2.136 205 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.242 205 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.242 205 G C 0.313 175.197 174.900 -0.027 0.000 0.989 205 G CA 0.355 45.507 45.100 0.086 0.000 0.682 205 G HN 0.468 nan 8.290 nan 0.000 0.522 206 T N -1.358 113.169 114.554 -0.044 0.000 2.885 206 T HA 0.741 5.090 4.350 -0.002 0.000 0.285 206 T C 0.300 174.977 174.700 -0.038 0.000 1.019 206 T CA 0.328 62.399 62.100 -0.047 0.000 1.010 206 T CB 2.113 70.970 68.868 -0.018 0.000 1.022 206 T HN 1.112 nan 8.240 nan 0.000 0.466 207 T N 0.837 115.374 114.554 -0.029 0.000 2.904 207 T HA 0.503 4.852 4.350 -0.002 0.000 0.290 207 T C 0.306 175.019 174.700 0.021 0.000 1.018 207 T CA -0.959 61.168 62.100 0.044 0.000 1.075 207 T CB 0.598 69.509 68.868 0.072 0.000 0.986 207 T HN 0.817 nan 8.240 nan 0.000 0.523 208 M N 3.226 122.848 119.600 0.037 0.000 2.233 208 M HA 0.270 4.749 4.480 -0.002 0.000 0.350 208 M C 0.678 176.944 176.300 -0.056 0.000 1.176 208 M CA -0.402 54.892 55.300 -0.010 0.000 1.150 208 M CB 0.750 33.349 32.600 -0.002 0.000 1.530 208 M HN 1.024 nan 8.290 nan 0.000 0.459 209 T N 1.110 115.623 114.554 -0.069 0.000 2.868 209 T HA 0.238 4.587 4.350 -0.002 0.000 0.292 209 T C 0.893 175.494 174.700 -0.165 0.000 1.028 209 T CA -0.607 61.430 62.100 -0.105 0.000 1.059 209 T CB 1.010 69.826 68.868 -0.087 0.000 0.991 209 T HN 0.900 nan 8.240 nan 0.000 0.531 210 R N 0.973 121.332 120.500 -0.236 0.000 2.096 210 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 210 R C 2.259 178.256 176.300 -0.505 0.000 1.127 210 R CA 1.778 57.626 56.100 -0.421 0.000 0.968 210 R CB -0.535 29.479 30.300 -0.477 0.000 0.861 210 R HN 0.824 nan 8.270 nan 0.000 0.440 211 N N 0.625 119.143 118.700 -0.303 0.000 2.084 211 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 211 N C 1.279 176.734 175.510 -0.092 0.000 1.030 211 N CA 2.054 54.995 53.050 -0.181 0.000 0.849 211 N CB -0.033 38.393 38.487 -0.101 0.000 1.012 211 N HN 0.363 nan 8.380 nan 0.000 0.423 212 E N -0.102 120.046 120.200 -0.086 0.000 2.051 212 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 212 E C 2.079 178.668 176.600 -0.017 0.000 0.991 212 E CA 1.057 57.431 56.400 -0.045 0.000 0.799 212 E CB -0.176 29.497 29.700 -0.045 0.000 0.748 212 E HN 0.394 nan 8.360 nan 0.000 0.449 213 L N 0.117 121.314 121.223 -0.044 0.000 2.012 213 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 213 L C 2.530 179.497 176.870 0.162 0.000 1.073 213 L CA 1.115 55.964 54.840 0.016 0.000 0.748 213 L CB -0.562 41.471 42.059 -0.043 0.000 0.891 213 L HN 0.218 nan 8.230 nan 0.000 0.431 214 Y N 0.124 120.411 120.300 -0.021 0.000 2.181 214 Y HA -0.232 4.317 4.550 -0.002 0.000 0.288 214 Y C 2.425 178.326 175.900 0.002 0.000 1.146 214 Y CA 1.163 59.256 58.100 -0.012 0.000 1.164 214 Y CB -0.912 37.539 38.460 -0.015 0.000 0.982 214 Y HN 0.175 nan 8.280 nan 0.000 0.515 215 L N -0.739 120.587 121.223 0.172 0.000 2.141 215 L HA -0.118 4.221 4.340 -0.002 0.000 0.209 215 L C 1.978 178.909 176.870 0.103 0.000 1.094 215 L CA 1.532 56.432 54.840 0.100 0.000 0.763 215 L CB -0.898 41.187 42.059 0.042 0.000 0.908 215 L HN 0.123 nan 8.230 nan 0.000 0.437 216 L N -1.191 120.086 121.223 0.090 0.000 2.044 216 L HA -0.149 4.190 4.340 -0.002 0.000 0.205 216 L C 2.503 179.460 176.870 0.145 0.000 1.075 216 L CA 0.900 55.804 54.840 0.106 0.000 0.747 216 L CB -0.461 41.635 42.059 0.063 0.000 0.903 216 L HN 0.348 nan 8.230 nan 0.000 0.435 217 L N -0.287 121.000 121.223 0.107 0.000 2.012 217 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 217 L C 2.860 179.758 176.870 0.047 0.000 1.073 217 L CA 2.290 57.169 54.840 0.065 0.000 0.748 217 L CB -0.724 41.366 42.059 0.052 0.000 0.891 217 L HN 0.405 nan 8.230 nan 0.000 0.431 218 S N -1.548 114.188 115.700 0.061 0.000 2.406 218 S HA -0.226 4.243 4.470 -0.002 0.000 0.228 218 S C 2.140 176.773 174.600 0.056 0.000 1.020 218 S CA 1.029 59.249 58.200 0.033 0.000 0.965 218 S CB -0.907 62.312 63.200 0.031 0.000 0.798 218 S HN 0.439 nan 8.310 nan 0.000 0.488 219 F N 1.935 121.857 119.950 -0.046 0.000 2.146 219 F HA 0.099 4.625 4.527 -0.001 0.000 0.298 219 F C 2.199 177.949 175.800 -0.084 0.000 1.096 219 F CA 1.261 59.219 58.000 -0.071 0.000 1.275 219 F CB -0.563 38.402 39.000 -0.057 0.000 1.008 219 F HN 0.104 nan 8.300 nan 0.000 0.480 220 V N 0.610 120.520 119.914 -0.006 0.000 2.427 220 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 220 V C 2.396 178.385 176.094 -0.175 0.000 1.051 220 V CA 2.261 64.494 62.300 -0.112 0.000 1.048 220 V CB -0.498 31.345 31.823 0.033 0.000 0.666 220 V HN 0.496 nan 8.190 nan 0.000 0.456 221 E N -0.454 119.675 120.200 -0.117 0.000 2.072 221 E HA -0.267 4.082 4.350 -0.002 0.000 0.191 221 E C 2.069 178.575 176.600 -0.156 0.000 0.985 221 E CA 1.454 57.787 56.400 -0.111 0.000 0.801 221 E CB -0.213 29.446 29.700 -0.069 0.000 0.750 221 E HN 0.630 nan 8.360 nan 0.000 0.452 222 D N 0.005 120.286 120.400 -0.198 0.000 2.117 222 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 222 D C 1.570 177.680 176.300 -0.317 0.000 0.987 222 D CA 1.025 54.887 54.000 -0.231 0.000 0.829 222 D CB 0.217 40.877 40.800 -0.233 0.000 0.961 222 D HN -0.013 nan 8.370 nan 0.000 0.460 223 K N -0.498 119.611 120.400 -0.484 0.000 2.400 223 K HA 0.151 4.470 4.320 -0.002 0.000 0.194 223 K C 0.926 177.379 176.600 -0.245 0.000 1.033 223 K CA 0.648 56.646 56.287 -0.482 0.000 1.021 223 K CB 0.218 32.228 32.500 -0.816 0.000 0.808 223 K HN 0.207 nan 8.250 nan 0.000 0.505 224 G N 1.632 110.305 108.800 -0.211 0.000 2.198 224 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 224 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 224 G C 0.165 174.976 174.900 -0.149 0.000 1.042 224 G CA 0.656 45.668 45.100 -0.147 0.000 0.791 224 G HN 0.398 nan 8.290 nan 0.000 0.502 225 I N -4.191 116.283 120.570 -0.159 0.000 3.436 225 I HA 0.869 5.038 4.170 -0.002 0.000 0.296 225 I C 0.462 176.474 176.117 -0.175 0.000 1.143 225 I CA -1.836 59.392 61.300 -0.120 0.000 1.009 225 I CB 1.041 39.044 38.000 0.006 0.000 1.301 225 I HN -0.001 nan 8.210 nan 0.000 0.503 226 H N 0.812 119.905 119.070 0.038 0.000 2.495 226 H HA 0.627 5.182 4.556 -0.002 0.000 0.350 226 H C -0.856 174.490 175.328 0.030 0.000 1.202 226 H CA -0.494 55.591 56.048 0.061 0.000 1.322 226 H CB 1.620 31.457 29.762 0.125 0.000 1.544 226 H HN 0.373 nan 8.280 nan 0.000 0.565 227 L N 3.001 124.314 121.223 0.149 0.000 2.406 227 L HA 0.378 4.717 4.340 -0.002 0.000 0.270 227 L C -1.418 175.471 176.870 0.032 0.000 0.982 227 L CA -0.738 54.136 54.840 0.058 0.000 0.843 227 L CB 0.628 42.695 42.059 0.014 0.000 1.225 227 L HN 0.528 nan 8.230 nan 0.000 0.412 228 I N 3.291 123.842 120.570 -0.032 0.000 2.339 228 I HA 0.223 4.392 4.170 -0.002 0.000 0.290 228 I C 0.337 176.421 176.117 -0.054 0.000 0.994 228 I CA 0.163 61.387 61.300 -0.127 0.000 1.191 228 I CB 1.869 39.673 38.000 -0.326 0.000 1.343 228 I HN 0.407 nan 8.210 nan 0.000 0.458 229 S N 4.880 120.584 115.700 0.008 0.000 2.520 229 S HA 0.219 4.688 4.470 -0.002 0.000 0.324 229 S C -0.476 174.197 174.600 0.122 0.000 1.069 229 S CA -0.704 57.538 58.200 0.070 0.000 1.121 229 S CB 0.114 63.368 63.200 0.091 0.000 0.971 229 S HN 0.554 nan 8.310 nan 0.000 0.463 230 D N 4.191 124.673 120.400 0.136 0.000 2.435 230 D HA 0.087 4.726 4.640 -0.002 0.000 0.230 230 D C 0.165 176.586 176.300 0.201 0.000 1.215 230 D CA -0.038 54.072 54.000 0.185 0.000 0.947 230 D CB 0.478 41.423 40.800 0.243 0.000 1.048 230 D HN 0.658 nan 8.370 nan 0.000 0.512 231 E N 3.781 124.104 120.200 0.206 0.000 2.405 231 E HA 0.068 4.417 4.350 -0.002 0.000 0.214 231 E C 1.553 178.255 176.600 0.170 0.000 1.101 231 E CA -0.295 56.223 56.400 0.196 0.000 1.254 231 E CB 0.555 30.396 29.700 0.235 0.000 1.240 231 E HN 0.580 nan 8.360 nan 0.000 0.439 232 I N -0.120 120.516 120.570 0.111 0.000 2.454 232 I HA -0.290 3.879 4.170 -0.002 0.000 0.254 232 I C 0.789 176.771 176.117 -0.225 0.000 1.156 232 I CA 1.381 62.638 61.300 -0.071 0.000 1.433 232 I CB 0.177 38.001 38.000 -0.294 0.000 1.082 232 I HN 0.219 nan 8.210 nan 0.000 0.432 233 Y N 0.319 120.612 120.300 -0.012 0.000 2.468 233 Y HA 0.061 4.610 4.550 -0.001 0.000 0.268 233 Y C 2.506 178.262 175.900 -0.240 0.000 1.177 233 Y CA 0.448 58.498 58.100 -0.084 0.000 1.265 233 Y CB -0.282 38.134 38.460 -0.074 0.000 1.103 233 Y HN 0.236 nan 8.280 nan 0.000 0.522 234 S N -1.148 114.386 115.700 -0.277 0.000 2.420 234 S HA -0.207 4.262 4.470 -0.002 0.000 0.237 234 S C 2.167 176.434 174.600 -0.555 0.000 1.023 234 S CA 1.398 59.070 58.200 -0.879 0.000 0.991 234 S CB -0.789 61.892 63.200 -0.864 0.000 0.792 234 S HN 0.492 nan 8.310 nan 0.000 0.488 235 G N 1.082 109.768 108.800 -0.191 0.000 2.985 235 G HA2 0.160 4.119 3.960 -0.002 0.000 0.209 235 G HA3 0.160 4.119 3.960 -0.002 0.000 0.209 235 G C 1.083 176.086 174.900 0.171 0.000 1.165 235 G CA 0.666 45.755 45.100 -0.018 0.000 0.776 235 G HN 0.707 nan 8.290 nan 0.000 0.541 236 T N -2.434 112.165 114.554 0.075 0.000 3.176 236 T HA 0.575 4.924 4.350 -0.002 0.000 0.263 236 T C 0.890 175.536 174.700 -0.089 0.000 1.021 236 T CA 0.222 62.407 62.100 0.142 0.000 0.905 236 T CB 0.753 69.722 68.868 0.168 0.000 1.057 236 T HN 0.208 nan 8.240 nan 0.000 0.558 237 A N 1.896 124.554 122.820 -0.270 0.000 2.671 237 A HA 0.546 4.865 4.320 -0.002 0.000 0.306 237 A C 0.597 177.775 177.584 -0.676 0.000 1.473 237 A CA -0.847 50.910 52.037 -0.468 0.000 1.155 237 A CB -1.032 17.810 19.000 -0.263 0.000 1.123 237 A HN 0.670 nan 8.150 nan 0.000 0.545 238 F N 0.402 120.125 119.950 -0.378 0.000 2.765 238 F HA 0.428 4.954 4.527 -0.002 0.000 0.302 238 F C 0.368 176.047 175.800 -0.202 0.000 1.111 238 F CA -0.608 57.157 58.000 -0.392 0.000 1.359 238 F CB -0.305 38.599 39.000 -0.159 0.000 1.097 238 F HN 0.223 nan 8.300 nan 0.000 0.577 239 S N -0.592 114.982 115.700 -0.210 0.000 2.579 239 S HA 0.496 4.965 4.470 -0.002 0.000 0.272 239 S C -0.477 174.058 174.600 -0.108 0.000 1.141 239 S CA -0.835 57.337 58.200 -0.047 0.000 0.843 239 S CB 1.599 64.838 63.200 0.064 0.000 1.122 239 S HN 0.279 nan 8.310 nan 0.000 0.468 240 S N 1.924 117.596 115.700 -0.045 0.000 2.589 240 S HA 0.440 4.909 4.470 -0.002 0.000 0.265 240 S C -2.575 171.995 174.600 -0.049 0.000 1.342 240 S CA -0.898 57.276 58.200 -0.043 0.000 1.005 240 S CB -0.869 62.319 63.200 -0.020 0.000 0.909 240 S HN 0.464 nan 8.310 nan 0.000 0.555 241 P HA 0.213 nan 4.420 nan 0.000 0.271 241 P C -0.195 177.080 177.300 -0.042 0.000 1.244 241 P CA -0.397 62.678 63.100 -0.042 0.000 0.793 241 P CB 0.220 31.893 31.700 -0.045 0.000 0.984 242 S N -0.089 115.590 115.700 -0.034 0.000 2.579 242 S HA 0.217 4.686 4.470 -0.002 0.000 0.275 242 S C -0.140 174.462 174.600 0.003 0.000 1.345 242 S CA -0.294 57.898 58.200 -0.013 0.000 1.031 242 S CB -0.348 62.838 63.200 -0.023 0.000 0.892 242 S HN 0.372 nan 8.310 nan 0.000 0.529 243 F N 3.521 123.421 119.950 -0.083 0.000 2.456 243 F HA 0.508 5.034 4.527 -0.002 0.000 0.358 243 F C -0.588 175.180 175.800 -0.053 0.000 1.095 243 F CA -0.708 57.248 58.000 -0.073 0.000 1.216 243 F CB 0.112 39.069 39.000 -0.071 0.000 1.125 243 F HN 0.353 nan 8.300 nan 0.000 0.549 244 I N 5.825 125.890 120.570 -0.842 0.000 2.382 244 I HA 0.176 4.345 4.170 -0.002 0.000 0.285 244 I C 0.022 175.541 176.117 -0.997 0.000 1.007 244 I CA -0.617 60.235 61.300 -0.747 0.000 1.142 244 I CB 1.355 39.138 38.000 -0.362 0.000 1.289 244 I HN 0.638 nan 8.210 nan 0.000 0.453 245 S N 4.071 119.188 115.700 -0.972 0.000 2.576 245 S HA 0.116 4.585 4.470 -0.002 0.000 0.276 245 S C 1.515 175.994 174.600 -0.201 0.000 1.339 245 S CA -0.680 57.234 58.200 -0.478 0.000 1.039 245 S CB 1.201 64.332 63.200 -0.115 0.000 0.902 245 S HN 0.515 nan 8.310 nan 0.000 0.516 246 V N 3.940 123.813 119.914 -0.068 0.000 2.688 246 V HA -0.138 3.981 4.120 -0.002 0.000 0.256 246 V C 2.061 178.137 176.094 -0.031 0.000 1.084 246 V CA 1.311 63.593 62.300 -0.031 0.000 1.103 246 V CB -0.939 30.887 31.823 0.005 0.000 0.688 246 V HN 0.799 nan 8.190 nan 0.000 0.480 247 M N 0.416 119.999 119.600 -0.027 0.000 2.229 247 M HA -0.060 4.419 4.480 -0.002 0.000 0.264 247 M C 2.146 178.399 176.300 -0.078 0.000 1.063 247 M CA 1.506 56.767 55.300 -0.065 0.000 1.114 247 M CB -1.202 31.326 32.600 -0.120 0.000 1.387 247 M HN 0.561 nan 8.290 nan 0.000 0.420 248 E N -0.450 119.698 120.200 -0.087 0.000 2.072 248 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 248 E C 2.103 178.690 176.600 -0.020 0.000 0.985 248 E CA 1.060 57.414 56.400 -0.076 0.000 0.801 248 E CB -0.002 29.630 29.700 -0.114 0.000 0.750 248 E HN 0.219 nan 8.360 nan 0.000 0.452 249 V N 1.652 121.567 119.914 0.000 0.000 2.392 249 V HA -0.259 3.860 4.120 -0.002 0.000 0.249 249 V C 2.290 178.428 176.094 0.073 0.000 1.059 249 V CA 1.362 63.725 62.300 0.104 0.000 1.051 249 V CB -0.402 31.504 31.823 0.139 0.000 0.658 249 V HN 0.289 nan 8.190 nan 0.000 0.455 250 L N -0.578 120.666 121.223 0.034 0.000 2.017 250 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 250 L C 2.630 179.530 176.870 0.049 0.000 1.073 250 L CA 1.920 56.788 54.840 0.047 0.000 0.745 250 L CB -0.497 41.599 42.059 0.060 0.000 0.894 250 L HN 0.276 nan 8.230 nan 0.000 0.432 251 K N -0.101 120.320 120.400 0.034 0.000 2.032 251 K HA -0.216 4.103 4.320 -0.002 0.000 0.209 251 K C 1.664 178.269 176.600 0.008 0.000 1.048 251 K CA 1.918 58.216 56.287 0.018 0.000 0.927 251 K CB -0.013 32.482 32.500 -0.009 0.000 0.712 251 K HN 0.269 nan 8.250 nan 0.000 0.441 252 D N -0.221 120.193 120.400 0.022 0.000 2.264 252 D HA -0.103 4.536 4.640 -0.002 0.000 0.208 252 D C 1.464 177.756 176.300 -0.014 0.000 0.966 252 D CA 0.773 54.795 54.000 0.037 0.000 0.864 252 D CB 0.091 40.960 40.800 0.115 0.000 0.933 252 D HN 0.064 nan 8.370 nan 0.000 0.499 253 R N 0.724 121.184 120.500 -0.067 0.000 2.334 253 R HA 0.076 4.415 4.340 -0.002 0.000 0.220 253 R C -0.039 176.199 176.300 -0.104 0.000 0.917 253 R CA -0.123 55.867 56.100 -0.184 0.000 1.073 253 R CB -0.178 29.969 30.300 -0.256 0.000 1.056 253 R HN 0.123 nan 8.270 nan 0.000 0.506 254 N N 0.288 118.955 118.700 -0.054 0.000 2.738 254 N HA -0.164 4.575 4.740 -0.002 0.000 0.249 254 N C -1.092 174.398 175.510 -0.033 0.000 1.047 254 N CA 0.709 53.734 53.050 -0.042 0.000 0.707 254 N CB -1.458 36.998 38.487 -0.052 0.000 0.937 254 N HN 0.178 nan 8.380 nan 0.000 0.545 255 C N 1.775 121.078 119.300 0.005 0.000 2.176 255 C HA 0.228 4.687 4.460 -0.002 0.000 0.329 255 C C 0.872 175.887 174.990 0.041 0.000 1.113 255 C CA -0.991 58.055 59.018 0.046 0.000 1.562 255 C CB -0.328 27.485 27.740 0.122 0.000 2.040 255 C HN 0.418 nan 8.230 nan 0.000 0.460 256 D N 1.766 122.093 120.400 -0.122 0.000 2.478 256 D HA 0.089 4.728 4.640 -0.002 0.000 0.274 256 D C 0.995 176.853 176.300 -0.736 0.000 1.234 256 D CA -0.530 53.263 54.000 -0.344 0.000 1.069 256 D CB 0.421 41.063 40.800 -0.263 0.000 1.113 256 D HN 0.503 nan 8.370 nan 0.000 0.571 257 E N -0.650 118.901 120.200 -1.081 0.000 2.526 257 E HA -0.095 4.254 4.350 -0.002 0.000 0.198 257 E C 0.160 176.475 176.600 -0.474 0.000 1.091 257 E CA 0.143 55.774 56.400 -1.281 0.000 0.880 257 E CB -0.589 28.320 29.700 -1.320 0.000 0.873 257 E HN 0.280 nan 8.360 nan 0.000 0.527 258 N N 0.696 119.212 118.700 -0.306 0.000 2.325 258 N HA 0.018 4.757 4.740 -0.002 0.000 0.182 258 N C -0.251 175.217 175.510 -0.070 0.000 1.088 258 N CA 0.110 53.071 53.050 -0.149 0.000 0.879 258 N CB 0.474 38.884 38.487 -0.129 0.000 0.983 258 N HN -0.009 nan 8.380 nan 0.000 0.471 259 S N 0.532 116.206 115.700 -0.042 0.000 2.565 259 S HA 0.118 4.587 4.470 -0.002 0.000 0.274 259 S C 1.177 175.833 174.600 0.093 0.000 1.309 259 S CA -0.429 57.791 58.200 0.033 0.000 1.043 259 S CB 2.003 65.249 63.200 0.076 0.000 0.939 259 S HN 0.079 nan 8.310 nan 0.000 0.504 260 E N 1.568 121.801 120.200 0.055 0.000 2.107 260 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 260 E C 1.779 178.419 176.600 0.068 0.000 0.982 260 E CA 0.517 56.951 56.400 0.057 0.000 0.809 260 E CB -0.314 29.392 29.700 0.010 0.000 0.756 260 E HN 0.441 nan 8.360 nan 0.000 0.459 261 V N -0.239 119.703 119.914 0.046 0.000 2.720 261 V HA -0.183 3.936 4.120 -0.002 0.000 0.256 261 V C 1.594 177.717 176.094 0.048 0.000 1.082 261 V CA 1.557 63.864 62.300 0.011 0.000 1.101 261 V CB -0.417 31.401 31.823 -0.008 0.000 0.693 261 V HN 0.557 nan 8.190 nan 0.000 0.479 262 W N 0.424 121.693 121.300 -0.053 0.000 2.364 262 W HA -0.201 4.458 4.660 -0.002 0.000 0.281 262 W C 2.199 178.697 176.519 -0.035 0.000 1.219 262 W CA 1.720 59.039 57.345 -0.043 0.000 1.220 262 W CB 0.090 29.530 29.460 -0.033 0.000 1.127 262 W HN 0.274 nan 8.180 nan 0.000 0.556 263 Q N -0.650 119.204 119.800 0.091 0.000 2.319 263 Q HA 0.120 4.459 4.340 -0.002 0.000 0.202 263 Q C 1.254 177.226 176.000 -0.047 0.000 0.896 263 Q CA 0.227 56.030 55.803 -0.001 0.000 0.942 263 Q CB 0.284 29.146 28.738 0.207 0.000 1.083 263 Q HN 0.289 nan 8.270 nan 0.000 0.510 264 R N 0.222 120.641 120.500 -0.134 0.000 2.507 264 R HA 0.224 4.563 4.340 -0.002 0.000 0.298 264 R C -0.539 175.538 176.300 -0.372 0.000 0.999 264 R CA -0.007 56.027 56.100 -0.110 0.000 1.082 264 R CB 1.151 31.313 30.300 -0.230 0.000 1.246 264 R HN -0.112 nan 8.270 nan 0.000 0.553 265 V N 2.581 122.123 119.914 -0.620 0.000 2.378 265 V HA 0.300 4.419 4.120 -0.002 0.000 0.288 265 V C -0.237 175.460 176.094 -0.662 0.000 1.016 265 V CA -0.704 61.287 62.300 -0.514 0.000 0.840 265 V CB 1.398 33.052 31.823 -0.281 0.000 0.994 265 V HN 0.262 nan 8.190 nan 0.000 0.431 266 H N 3.044 122.102 119.070 -0.020 0.000 2.797 266 H HA 0.781 5.336 4.556 -0.002 0.000 0.372 266 H C -1.133 174.235 175.328 0.068 0.000 1.168 266 H CA -0.743 55.332 56.048 0.045 0.000 1.163 266 H CB 2.602 32.290 29.762 -0.123 0.000 1.778 266 H HN 0.375 nan 8.280 nan 0.000 0.551 267 V N 1.708 121.850 119.914 0.379 0.000 2.823 267 V HA 0.323 4.442 4.120 -0.002 0.000 0.312 267 V C -0.214 176.117 176.094 0.396 0.000 1.072 267 V CA -0.818 61.669 62.300 0.312 0.000 0.937 267 V CB 2.497 34.493 31.823 0.288 0.000 1.013 267 V HN 0.459 nan 8.190 nan 0.000 0.430 268 V N 3.772 123.871 119.914 0.308 0.000 2.604 268 V HA 0.643 4.762 4.120 -0.002 0.000 0.305 268 V C -1.191 175.074 176.094 0.284 0.000 1.043 268 V CA -0.507 61.984 62.300 0.318 0.000 0.888 268 V CB 1.839 33.835 31.823 0.288 0.000 0.995 268 V HN 0.801 nan 8.190 nan 0.000 0.429 269 Y N 2.714 123.060 120.300 0.076 0.000 2.689 269 Y HA 0.825 5.374 4.550 -0.002 0.000 0.333 269 Y C -0.343 175.558 175.900 0.000 0.000 1.190 269 Y CA -0.619 57.482 58.100 0.003 0.000 1.063 269 Y CB 2.258 40.689 38.460 -0.047 0.000 1.294 269 Y HN 0.720 nan 8.280 nan 0.000 0.466 270 S N 1.602 116.663 115.700 -1.065 0.000 2.597 270 S HA 0.396 4.865 4.470 -0.002 0.000 0.274 270 S C -1.700 172.375 174.600 -0.876 0.000 1.132 270 S CA -0.617 57.154 58.200 -0.715 0.000 0.835 270 S CB 0.839 63.841 63.200 -0.330 0.000 1.092 270 S HN 0.534 nan 8.310 nan 0.000 0.457 271 L N 3.009 123.968 121.223 -0.440 0.000 2.607 271 L HA 0.404 4.743 4.340 -0.002 0.000 0.228 271 L C 2.094 178.851 176.870 -0.187 0.000 1.123 271 L CA 0.952 55.636 54.840 -0.260 0.000 0.890 271 L CB -0.585 41.410 42.059 -0.107 0.000 1.103 271 L HN 0.723 nan 8.230 nan 0.000 0.468 272 S N -0.669 114.910 115.700 -0.202 0.000 2.402 272 S HA -0.063 4.406 4.470 -0.002 0.000 0.229 272 S C 1.817 176.331 174.600 -0.143 0.000 1.021 272 S CA 0.960 59.071 58.200 -0.148 0.000 0.974 272 S CB 0.124 63.247 63.200 -0.128 0.000 0.800 272 S HN 0.327 nan 8.310 nan 0.000 0.484 273 K N 1.182 121.456 120.400 -0.210 0.000 2.244 273 K HA 0.069 4.388 4.320 -0.002 0.000 0.200 273 K C 1.587 178.142 176.600 -0.076 0.000 1.052 273 K CA 1.171 57.346 56.287 -0.186 0.000 0.980 273 K CB -0.423 31.792 32.500 -0.474 0.000 0.838 273 K HN 0.490 nan 8.250 nan 0.000 0.481 274 D N 0.501 120.874 120.400 -0.044 0.000 2.149 274 D HA -0.099 4.540 4.640 -0.002 0.000 0.206 274 D C 1.641 178.022 176.300 0.135 0.000 0.967 274 D CA 0.594 54.649 54.000 0.092 0.000 0.848 274 D CB -0.450 40.445 40.800 0.159 0.000 0.998 274 D HN -0.065 nan 8.370 nan 0.000 0.474 275 L N -0.113 121.113 121.223 0.004 0.000 2.558 275 L HA 0.373 4.712 4.340 -0.002 0.000 0.225 275 L C 1.516 178.324 176.870 -0.104 0.000 1.128 275 L CA 0.872 55.623 54.840 -0.149 0.000 0.868 275 L CB -0.521 41.368 42.059 -0.283 0.000 1.006 275 L HN 0.447 nan 8.230 nan 0.000 0.454 276 G N 0.310 109.058 108.800 -0.087 0.000 2.246 276 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.273 276 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.273 276 G C 0.359 175.267 174.900 0.013 0.000 1.055 276 G CA 0.402 45.454 45.100 -0.080 0.000 0.851 276 G HN 0.327 nan 8.290 nan 0.000 0.500 277 L N -0.099 121.053 121.223 -0.117 0.000 3.030 277 L HA 0.245 4.584 4.340 -0.002 0.000 0.252 277 L C -0.659 176.080 176.870 -0.218 0.000 1.316 277 L CA -1.522 53.130 54.840 -0.312 0.000 0.975 277 L CB 0.735 42.536 42.059 -0.430 0.000 1.357 277 L HN 0.040 nan 8.230 nan 0.000 0.534 278 P HA -0.138 nan 4.420 nan 0.000 0.218 278 P C 1.578 178.883 177.300 0.009 0.000 1.149 278 P CA 1.304 64.382 63.100 -0.036 0.000 0.817 278 P CB 0.319 32.019 31.700 -0.000 0.000 0.785 279 G N -0.950 107.845 108.800 -0.008 0.000 2.471 279 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.219 279 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.219 279 G C 1.077 176.161 174.900 0.307 0.000 1.125 279 G CA 0.109 45.279 45.100 0.115 0.000 0.775 279 G HN 0.114 nan 8.290 nan 0.000 0.548 280 F N 0.641 120.594 119.950 0.005 0.000 2.661 280 F HA 0.234 4.760 4.527 -0.001 0.000 0.298 280 F C 1.162 176.956 175.800 -0.010 0.000 1.137 280 F CA -0.297 57.695 58.000 -0.014 0.000 1.454 280 F CB -0.154 38.824 39.000 -0.036 0.000 1.103 280 F HN 0.054 nan 8.300 nan 0.000 0.577 281 R N 0.017 120.626 120.500 0.181 0.000 3.209 281 R HA -0.139 4.200 4.340 -0.002 0.000 0.252 281 R C -1.156 175.202 176.300 0.096 0.000 0.958 281 R CA 0.154 56.318 56.100 0.107 0.000 0.651 281 R CB -2.752 27.605 30.300 0.094 0.000 1.142 281 R HN 0.033 nan 8.270 nan 0.000 0.441 282 V N 0.377 120.342 119.914 0.086 0.000 2.293 282 V HA 0.627 4.746 4.120 -0.002 0.000 0.275 282 V C 1.163 177.272 176.094 0.025 0.000 1.021 282 V CA -0.043 62.318 62.300 0.102 0.000 0.815 282 V CB 1.751 33.676 31.823 0.171 0.000 1.025 282 V HN 0.521 nan 8.190 nan 0.000 0.448 283 G N 2.952 111.777 108.800 0.042 0.000 2.644 283 G HA2 0.924 4.883 3.960 -0.002 0.000 0.307 283 G HA3 0.924 4.883 3.960 -0.002 0.000 0.307 283 G C -0.918 174.011 174.900 0.049 0.000 1.250 283 G CA -0.344 44.758 45.100 0.003 0.000 0.996 283 G HN 1.096 nan 8.290 nan 0.000 0.489 284 A N -0.601 122.259 122.820 0.066 0.000 2.604 284 A HA 0.733 5.052 4.320 -0.002 0.000 0.295 284 A C -1.428 176.242 177.584 0.144 0.000 1.067 284 A CA -0.496 51.606 52.037 0.107 0.000 0.683 284 A CB 1.177 20.259 19.000 0.137 0.000 1.281 284 A HN 0.659 nan 8.150 nan 0.000 0.407 285 I N 1.021 121.657 120.570 0.110 0.000 2.509 285 I HA 0.455 4.624 4.170 -0.002 0.000 0.293 285 I C -1.454 174.785 176.117 0.202 0.000 1.020 285 I CA -0.599 60.770 61.300 0.113 0.000 1.088 285 I CB 2.091 39.944 38.000 -0.245 0.000 1.267 285 I HN 0.737 nan 8.210 nan 0.000 0.430 286 Y N 5.333 125.779 120.300 0.244 0.000 2.373 286 Y HA 0.597 5.146 4.550 -0.002 0.000 0.336 286 Y C -0.514 175.600 175.900 0.357 0.000 0.979 286 Y CA -0.254 57.996 58.100 0.250 0.000 1.080 286 Y CB 1.846 40.431 38.460 0.208 0.000 1.190 286 Y HN 0.496 nan 8.280 nan 0.000 0.446 287 S N 3.761 119.338 115.700 -0.205 0.000 2.541 287 S HA 0.375 4.844 4.470 -0.002 0.000 0.271 287 S C -0.386 174.158 174.600 -0.094 0.000 1.133 287 S CA -0.781 57.478 58.200 0.097 0.000 0.876 287 S CB 1.042 64.473 63.200 0.384 0.000 1.105 287 S HN 0.826 nan 8.310 nan 0.000 0.470 288 N N 1.675 120.286 118.700 -0.150 0.000 2.422 288 N HA 0.049 4.788 4.740 -0.002 0.000 0.181 288 N C -0.504 175.038 175.510 0.054 0.000 1.080 288 N CA 0.266 53.113 53.050 -0.339 0.000 0.893 288 N CB 0.021 37.733 38.487 -1.293 0.000 0.973 288 N HN 0.623 nan 8.380 nan 0.000 0.456 289 D N 1.279 121.764 120.400 0.143 0.000 2.316 289 D HA 0.061 4.700 4.640 -0.002 0.000 0.245 289 D C 0.390 176.796 176.300 0.176 0.000 1.171 289 D CA -0.274 53.853 54.000 0.212 0.000 0.856 289 D CB 0.934 41.885 40.800 0.252 0.000 1.090 289 D HN -0.125 nan 8.370 nan 0.000 0.476 290 D N 3.199 123.703 120.400 0.173 0.000 2.158 290 D HA -0.192 4.447 4.640 -0.002 0.000 0.197 290 D C 1.733 178.052 176.300 0.032 0.000 0.995 290 D CA 1.072 55.108 54.000 0.060 0.000 0.846 290 D CB 0.062 40.911 40.800 0.082 0.000 0.941 290 D HN 0.456 nan 8.370 nan 0.000 0.456 291 M N -0.320 119.321 119.600 0.068 0.000 2.159 291 M HA -0.113 4.366 4.480 -0.002 0.000 0.263 291 M C 1.991 178.307 176.300 0.027 0.000 1.063 291 M CA 0.776 56.106 55.300 0.050 0.000 1.110 291 M CB 0.068 32.711 32.600 0.071 0.000 1.374 291 M HN -0.130 nan 8.290 nan 0.000 0.411 292 V N -1.363 118.575 119.914 0.041 0.000 2.379 292 V HA -0.192 3.927 4.120 -0.002 0.000 0.245 292 V C 2.194 178.247 176.094 -0.069 0.000 1.044 292 V CA 1.355 63.651 62.300 -0.006 0.000 1.036 292 V CB -0.600 31.248 31.823 0.043 0.000 0.664 292 V HN 0.276 nan 8.190 nan 0.000 0.453 293 V N 0.551 120.429 119.914 -0.059 0.000 2.287 293 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 293 V C 2.730 178.777 176.094 -0.079 0.000 1.053 293 V CA 2.177 64.414 62.300 -0.106 0.000 1.027 293 V CB -1.200 30.515 31.823 -0.180 0.000 0.646 293 V HN 0.555 nan 8.190 nan 0.000 0.447 294 A N -0.028 122.763 122.820 -0.048 0.000 1.877 294 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 294 A C 2.432 179.994 177.584 -0.038 0.000 1.186 294 A CA 2.203 54.228 52.037 -0.020 0.000 0.620 294 A CB -0.882 18.118 19.000 0.000 0.000 0.822 294 A HN 0.575 nan 8.150 nan 0.000 0.443 295 A N -0.229 122.565 122.820 -0.043 0.000 1.902 295 A HA 0.171 4.490 4.320 -0.002 0.000 0.217 295 A C 2.495 180.027 177.584 -0.085 0.000 1.181 295 A CA 2.122 54.128 52.037 -0.051 0.000 0.623 295 A CB -1.008 17.971 19.000 -0.036 0.000 0.818 295 A HN 1.086 nan 8.150 nan 0.000 0.443 296 A N -1.233 121.515 122.820 -0.120 0.000 1.969 296 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 296 A C 2.249 179.747 177.584 -0.144 0.000 1.169 296 A CA 2.125 54.064 52.037 -0.165 0.000 0.635 296 A CB -1.083 17.751 19.000 -0.277 0.000 0.810 296 A HN 0.422 nan 8.150 nan 0.000 0.445 297 T N -0.075 114.407 114.554 -0.120 0.000 2.821 297 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 297 T C 1.906 176.499 174.700 -0.178 0.000 1.046 297 T CA 1.646 63.672 62.100 -0.122 0.000 1.139 297 T CB -0.138 68.672 68.868 -0.096 0.000 0.871 297 T HN 0.530 nan 8.240 nan 0.000 0.454 298 K N 0.559 120.864 120.400 -0.159 0.000 2.155 298 K HA 0.141 4.460 4.320 -0.002 0.000 0.203 298 K C 2.303 178.679 176.600 -0.372 0.000 1.052 298 K CA 0.928 57.074 56.287 -0.235 0.000 0.948 298 K CB -0.139 32.288 32.500 -0.120 0.000 0.728 298 K HN 0.340 nan 8.250 nan 0.000 0.448 299 M N 0.693 120.170 119.600 -0.206 0.000 2.319 299 M HA -0.113 4.366 4.480 -0.002 0.000 0.265 299 M C 2.251 178.477 176.300 -0.124 0.000 1.068 299 M CA 1.300 56.551 55.300 -0.081 0.000 1.118 299 M CB -0.282 32.309 32.600 -0.016 0.000 1.395 299 M HN 0.137 nan 8.290 nan 0.000 0.435 300 S N 0.295 115.868 115.700 -0.211 0.000 2.469 300 S HA -0.114 4.355 4.470 -0.002 0.000 0.238 300 S C 1.811 176.219 174.600 -0.319 0.000 0.998 300 S CA 1.354 59.445 58.200 -0.181 0.000 0.957 300 S CB -0.762 62.358 63.200 -0.135 0.000 0.764 300 S HN 0.573 nan 8.310 nan 0.000 0.514 301 S N 0.976 116.260 115.700 -0.693 0.000 2.440 301 S HA -0.023 4.446 4.470 -0.002 0.000 0.238 301 S C 1.196 175.440 174.600 -0.594 0.000 1.010 301 S CA 0.710 58.352 58.200 -0.930 0.000 0.972 301 S CB -0.997 61.246 63.200 -1.594 0.000 0.774 301 S HN 0.553 nan 8.310 nan 0.000 0.501 302 F N 2.211 122.008 119.950 -0.254 0.000 2.811 302 F HA 0.407 4.933 4.527 -0.002 0.000 0.301 302 F C 1.575 177.311 175.800 -0.107 0.000 1.151 302 F CA -0.103 57.797 58.000 -0.167 0.000 1.412 302 F CB -0.068 38.829 39.000 -0.172 0.000 1.113 302 F HN 0.417 nan 8.300 nan 0.000 0.579 303 G N 0.732 109.550 108.800 0.030 0.000 4.220 303 G HA2 0.395 4.354 3.960 -0.002 0.000 0.256 303 G HA3 0.395 4.354 3.960 -0.002 0.000 0.256 303 G C -0.970 173.937 174.900 0.012 0.000 1.520 303 G CA -0.337 44.785 45.100 0.036 0.000 0.608 303 G HN -0.117 nan 8.290 nan 0.000 0.415 304 L N 0.746 121.967 121.223 -0.004 0.000 2.418 304 L HA 0.504 4.843 4.340 -0.002 0.000 0.265 304 L C 0.702 177.603 176.870 0.052 0.000 1.143 304 L CA -0.623 54.232 54.840 0.024 0.000 0.809 304 L CB 1.704 43.780 42.059 0.029 0.000 1.124 304 L HN 0.106 nan 8.230 nan 0.000 0.456 305 V N 1.645 121.605 119.914 0.078 0.000 2.546 305 V HA 0.205 4.324 4.120 -0.002 0.000 0.284 305 V C 0.639 176.756 176.094 0.039 0.000 1.050 305 V CA -0.624 61.713 62.300 0.062 0.000 0.981 305 V CB 1.335 33.212 31.823 0.089 0.000 0.990 305 V HN 0.889 nan 8.190 nan 0.000 0.474 306 S N 3.528 119.229 115.700 0.002 0.000 2.563 306 S HA -0.027 4.442 4.470 -0.002 0.000 0.294 306 S C 1.617 176.197 174.600 -0.032 0.000 1.279 306 S CA 0.124 58.318 58.200 -0.011 0.000 1.069 306 S CB 0.632 63.807 63.200 -0.041 0.000 0.828 306 S HN 1.150 nan 8.310 nan 0.000 0.497 307 S N 3.864 119.577 115.700 0.022 0.000 2.423 307 S HA -0.183 4.286 4.470 -0.002 0.000 0.231 307 S C 1.745 176.322 174.600 -0.038 0.000 1.014 307 S CA 1.126 59.332 58.200 0.009 0.000 0.965 307 S CB -0.499 62.764 63.200 0.106 0.000 0.785 307 S HN 0.894 nan 8.310 nan 0.000 0.495 308 Q N 1.069 120.864 119.800 -0.007 0.000 2.079 308 Q HA -0.120 4.219 4.340 -0.002 0.000 0.200 308 Q C 1.846 177.747 176.000 -0.166 0.000 0.974 308 Q CA 1.886 57.686 55.803 -0.004 0.000 0.840 308 Q CB -0.531 28.256 28.738 0.081 0.000 0.898 308 Q HN 0.634 nan 8.270 nan 0.000 0.430 309 T N 1.136 115.550 114.554 -0.233 0.000 2.737 309 T HA -0.139 4.210 4.350 -0.002 0.000 0.265 309 T C 1.754 176.182 174.700 -0.454 0.000 1.038 309 T CA 1.363 63.246 62.100 -0.362 0.000 1.144 309 T CB -0.151 68.514 68.868 -0.338 0.000 0.866 309 T HN 0.387 nan 8.240 nan 0.000 0.434 310 Q N -0.215 119.287 119.800 -0.497 0.000 2.135 310 Q HA -0.213 4.126 4.340 -0.002 0.000 0.204 310 Q C 2.195 177.844 176.000 -0.585 0.000 0.981 310 Q CA 1.744 57.019 55.803 -0.881 0.000 0.856 310 Q CB -0.222 28.229 28.738 -0.477 0.000 0.902 310 Q HN 0.631 nan 8.270 nan 0.000 0.425 311 H N 0.616 119.461 119.070 -0.374 0.000 2.333 311 H HA -0.034 4.521 4.556 -0.002 0.000 0.302 311 H C 1.888 177.096 175.328 -0.200 0.000 1.075 311 H CA 1.098 57.006 56.048 -0.235 0.000 1.348 311 H CB -0.254 29.400 29.762 -0.180 0.000 1.393 311 H HN 0.122 nan 8.280 nan 0.000 0.509 312 L N 0.282 121.306 121.223 -0.332 0.000 2.012 312 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 312 L C 2.011 178.725 176.870 -0.260 0.000 1.073 312 L CA 1.761 56.425 54.840 -0.293 0.000 0.748 312 L CB -0.517 41.398 42.059 -0.241 0.000 0.891 312 L HN 0.422 nan 8.230 nan 0.000 0.431 313 L N -0.443 120.605 121.223 -0.291 0.000 2.217 313 L HA -0.142 4.197 4.340 -0.002 0.000 0.211 313 L C 2.829 179.674 176.870 -0.041 0.000 1.107 313 L CA 1.202 55.929 54.840 -0.188 0.000 0.783 313 L CB -0.610 41.366 42.059 -0.139 0.000 0.919 313 L HN 0.411 nan 8.230 nan 0.000 0.442 314 S N 0.346 116.043 115.700 -0.006 0.000 2.406 314 S HA -0.095 4.374 4.470 -0.002 0.000 0.228 314 S C 2.145 176.733 174.600 -0.019 0.000 1.020 314 S CA 0.771 59.056 58.200 0.143 0.000 0.965 314 S CB -0.074 63.231 63.200 0.174 0.000 0.798 314 S HN 0.327 nan 8.310 nan 0.000 0.488 315 A N 2.118 124.871 122.820 -0.112 0.000 1.855 315 A HA 0.161 4.480 4.320 -0.002 0.000 0.215 315 A C 2.421 179.987 177.584 -0.029 0.000 1.191 315 A CA 1.476 53.503 52.037 -0.016 0.000 0.613 315 A CB -0.770 18.243 19.000 0.023 0.000 0.829 315 A HN 0.560 nan 8.150 nan 0.000 0.442 316 M N -0.454 118.946 119.600 -0.333 0.000 2.065 316 M HA -0.125 4.354 4.480 -0.002 0.000 0.259 316 M C 1.969 177.946 176.300 -0.538 0.000 1.071 316 M CA 1.565 56.348 55.300 -0.862 0.000 1.109 316 M CB -0.527 31.545 32.600 -0.879 0.000 1.313 316 M HN 0.358 nan 8.290 nan 0.000 0.408 317 L N -1.023 119.978 121.223 -0.370 0.000 2.551 317 L HA -0.102 4.237 4.340 -0.002 0.000 0.228 317 L C 2.123 178.901 176.870 -0.153 0.000 1.153 317 L CA 0.400 55.036 54.840 -0.340 0.000 0.851 317 L CB -0.476 41.380 42.059 -0.338 0.000 0.959 317 L HN 0.249 nan 8.230 nan 0.000 0.451 318 S N -1.249 114.404 115.700 -0.078 0.000 2.496 318 S HA -0.057 4.412 4.470 -0.002 0.000 0.224 318 S C 0.745 175.367 174.600 0.035 0.000 0.996 318 S CA 0.173 58.375 58.200 0.004 0.000 0.927 318 S CB -0.138 63.084 63.200 0.036 0.000 0.774 318 S HN 0.306 nan 8.310 nan 0.000 0.524 319 D N 2.014 122.430 120.400 0.027 0.000 2.435 319 D HA 0.110 4.749 4.640 -0.002 0.000 0.230 319 D C 0.845 177.180 176.300 0.058 0.000 1.215 319 D CA -0.071 53.987 54.000 0.098 0.000 0.947 319 D CB 0.365 41.303 40.800 0.230 0.000 1.048 319 D HN -0.096 nan 8.370 nan 0.000 0.512 320 K N 2.685 123.129 120.400 0.072 0.000 2.280 320 K HA -0.144 4.175 4.320 -0.002 0.000 0.202 320 K C 1.534 178.185 176.600 0.086 0.000 1.047 320 K CA 0.628 56.961 56.287 0.077 0.000 0.942 320 K CB 0.186 32.730 32.500 0.074 0.000 0.739 320 K HN 0.297 nan 8.250 nan 0.000 0.457 321 K N 0.807 121.264 120.400 0.096 0.000 2.062 321 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 321 K C 2.042 178.709 176.600 0.111 0.000 1.051 321 K CA 0.561 56.909 56.287 0.101 0.000 0.941 321 K CB -0.171 32.397 32.500 0.114 0.000 0.719 321 K HN 0.003 nan 8.250 nan 0.000 0.440 322 L N 0.549 121.841 121.223 0.114 0.000 2.044 322 L HA -0.144 4.195 4.340 -0.002 0.000 0.205 322 L C 2.132 179.053 176.870 0.085 0.000 1.075 322 L CA 2.276 57.169 54.840 0.089 0.000 0.747 322 L CB -0.973 41.062 42.059 -0.040 0.000 0.903 322 L HN 0.396 nan 8.230 nan 0.000 0.435 323 T N -2.410 112.179 114.554 0.059 0.000 2.708 323 T HA -0.286 4.063 4.350 -0.002 0.000 0.266 323 T C 1.975 176.807 174.700 0.220 0.000 1.037 323 T CA 1.668 63.870 62.100 0.169 0.000 1.146 323 T CB -0.600 68.402 68.868 0.222 0.000 0.865 323 T HN 0.431 nan 8.240 nan 0.000 0.435 324 K N 1.489 121.975 120.400 0.143 0.000 2.032 324 K HA -0.226 4.093 4.320 -0.002 0.000 0.209 324 K C 2.450 179.100 176.600 0.083 0.000 1.048 324 K CA 1.955 58.302 56.287 0.100 0.000 0.927 324 K CB -0.359 32.188 32.500 0.078 0.000 0.712 324 K HN 0.390 nan 8.250 nan 0.000 0.441 325 N N -0.303 118.453 118.700 0.093 0.000 2.270 325 N HA -0.193 4.546 4.740 -0.002 0.000 0.181 325 N C 1.686 177.229 175.510 0.055 0.000 1.016 325 N CA 1.108 54.198 53.050 0.067 0.000 0.870 325 N CB -0.253 38.281 38.487 0.079 0.000 0.979 325 N HN 0.338 nan 8.380 nan 0.000 0.431 326 Y N 0.702 121.008 120.300 0.011 0.000 2.163 326 Y HA -0.009 4.540 4.550 -0.002 0.000 0.288 326 Y C 1.941 177.816 175.900 -0.041 0.000 1.136 326 Y CA 1.542 59.641 58.100 -0.001 0.000 1.147 326 Y CB -0.262 38.205 38.460 0.012 0.000 0.987 326 Y HN 0.079 nan 8.280 nan 0.000 0.509 327 I N 0.038 120.679 120.570 0.119 0.000 2.127 327 I HA -0.367 3.802 4.170 -0.002 0.000 0.241 327 I C 2.694 178.565 176.117 -0.409 0.000 1.075 327 I CA 1.400 62.612 61.300 -0.146 0.000 1.334 327 I CB -0.846 37.073 38.000 -0.135 0.000 1.040 327 I HN 0.323 nan 8.210 nan 0.000 0.405 328 A N 0.218 122.912 122.820 -0.210 0.000 1.883 328 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 328 A C 2.226 179.743 177.584 -0.112 0.000 1.186 328 A CA 2.121 54.079 52.037 -0.131 0.000 0.624 328 A CB -0.583 18.393 19.000 -0.039 0.000 0.822 328 A HN 0.391 nan 8.150 nan 0.000 0.444 329 E N 0.246 120.356 120.200 -0.150 0.000 2.106 329 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 329 E C 1.867 178.342 176.600 -0.208 0.000 0.984 329 E CA 1.425 57.729 56.400 -0.161 0.000 0.806 329 E CB -0.355 29.235 29.700 -0.183 0.000 0.750 329 E HN 0.589 nan 8.360 nan 0.000 0.458 330 N N -0.563 117.938 118.700 -0.331 0.000 2.142 330 N HA -0.123 4.616 4.740 -0.002 0.000 0.186 330 N C 1.538 177.054 175.510 0.011 0.000 1.023 330 N CA 1.536 54.425 53.050 -0.267 0.000 0.852 330 N CB -0.193 38.084 38.487 -0.351 0.000 0.998 330 N HN 0.420 nan 8.380 nan 0.000 0.424 331 H N -0.471 118.588 119.070 -0.018 0.000 2.389 331 H HA 0.005 4.560 4.556 -0.002 0.000 0.299 331 H C 1.858 177.190 175.328 0.006 0.000 1.081 331 H CA 0.779 56.872 56.048 0.076 0.000 1.345 331 H CB 0.305 30.126 29.762 0.098 0.000 1.393 331 H HN 0.177 nan 8.280 nan 0.000 0.520 332 K N 0.932 121.386 120.400 0.090 0.000 1.973 332 K HA -0.153 4.167 4.320 -0.002 0.000 0.212 332 K C 2.367 178.925 176.600 -0.069 0.000 1.047 332 K CA 1.238 57.526 56.287 0.000 0.000 0.937 332 K CB -0.069 32.420 32.500 -0.018 0.000 0.721 332 K HN 0.120 nan 8.250 nan 0.000 0.440 333 R N 0.804 121.258 120.500 -0.078 0.000 2.105 333 R HA -0.093 4.246 4.340 -0.002 0.000 0.239 333 R C 2.314 178.533 176.300 -0.135 0.000 1.135 333 R CA 1.113 57.155 56.100 -0.098 0.000 0.967 333 R CB -0.290 29.955 30.300 -0.092 0.000 0.861 333 R HN 0.174 nan 8.270 nan 0.000 0.442 334 L N 0.218 121.359 121.223 -0.138 0.000 2.056 334 L HA -0.156 4.183 4.340 -0.002 0.000 0.207 334 L C 2.486 178.901 176.870 -0.758 0.000 1.078 334 L CA 1.333 56.028 54.840 -0.243 0.000 0.749 334 L CB -0.330 41.694 42.059 -0.059 0.000 0.901 334 L HN 0.157 nan 8.230 nan 0.000 0.433 335 K N -0.006 119.930 120.400 -0.773 0.000 2.057 335 K HA -0.236 4.083 4.320 -0.002 0.000 0.206 335 K C 2.157 178.459 176.600 -0.498 0.000 1.050 335 K CA 1.400 57.199 56.287 -0.813 0.000 0.935 335 K CB -0.005 32.319 32.500 -0.295 0.000 0.715 335 K HN 0.207 nan 8.250 nan 0.000 0.439 336 Q N 0.008 119.613 119.800 -0.325 0.000 2.061 336 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 336 Q C 2.189 178.013 176.000 -0.293 0.000 0.984 336 Q CA 1.787 57.450 55.803 -0.234 0.000 0.846 336 Q CB -0.023 28.622 28.738 -0.155 0.000 0.902 336 Q HN 0.108 nan 8.270 nan 0.000 0.421 337 R N 0.268 120.557 120.500 -0.352 0.000 2.075 337 R HA -0.126 4.213 4.340 -0.002 0.000 0.232 337 R C 2.082 177.928 176.300 -0.756 0.000 1.126 337 R CA 1.600 57.467 56.100 -0.389 0.000 0.963 337 R CB -0.302 29.885 30.300 -0.188 0.000 0.858 337 R HN 0.299 nan 8.270 nan 0.000 0.435 338 Q N 0.419 119.526 119.800 -1.155 0.000 2.079 338 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 338 Q C 1.618 177.287 176.000 -0.553 0.000 0.974 338 Q CA 1.568 56.609 55.803 -1.270 0.000 0.840 338 Q CB 0.018 28.129 28.738 -1.046 0.000 0.898 338 Q HN 0.281 nan 8.270 nan 0.000 0.430 339 K N 0.530 120.694 120.400 -0.393 0.000 2.063 339 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 339 K C 2.215 178.710 176.600 -0.175 0.000 1.048 339 K CA 1.514 57.674 56.287 -0.212 0.000 0.928 339 K CB -0.091 32.308 32.500 -0.167 0.000 0.713 339 K HN 0.085 nan 8.250 nan 0.000 0.442 340 K N 1.032 121.309 120.400 -0.206 0.000 1.991 340 K HA -0.187 4.132 4.320 -0.002 0.000 0.212 340 K C 2.157 178.688 176.600 -0.115 0.000 1.049 340 K CA 1.248 57.450 56.287 -0.141 0.000 0.932 340 K CB -0.219 32.198 32.500 -0.138 0.000 0.717 340 K HN 0.003 nan 8.250 nan 0.000 0.441 341 L N 0.801 121.934 121.223 -0.150 0.000 2.012 341 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 341 L C 1.984 178.831 176.870 -0.040 0.000 1.073 341 L CA 1.554 56.353 54.840 -0.068 0.000 0.748 341 L CB -0.526 41.515 42.059 -0.030 0.000 0.891 341 L HN 0.066 nan 8.230 nan 0.000 0.431 342 V N -0.117 119.758 119.914 -0.065 0.000 2.392 342 V HA -0.276 3.843 4.120 -0.002 0.000 0.249 342 V C 2.833 178.918 176.094 -0.015 0.000 1.059 342 V CA 1.841 64.131 62.300 -0.018 0.000 1.051 342 V CB -0.995 30.817 31.823 -0.018 0.000 0.658 342 V HN 0.790 nan 8.190 nan 0.000 0.455 343 S N 0.751 116.430 115.700 -0.035 0.000 2.377 343 S HA -0.036 4.433 4.470 -0.002 0.000 0.223 343 S C 2.121 176.710 174.600 -0.019 0.000 1.030 343 S CA 1.269 59.454 58.200 -0.025 0.000 0.970 343 S CB -0.645 62.534 63.200 -0.035 0.000 0.830 343 S HN 0.502 nan 8.310 nan 0.000 0.473 344 G N 1.487 110.273 108.800 -0.024 0.000 2.448 344 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.219 344 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.219 344 G C 1.366 176.262 174.900 -0.006 0.000 1.127 344 G CA 0.879 45.969 45.100 -0.016 0.000 0.766 344 G HN 0.442 nan 8.290 nan 0.000 0.552 345 L N 1.023 122.246 121.223 -0.000 0.000 2.109 345 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 345 L C 3.104 179.982 176.870 0.012 0.000 1.086 345 L CA 2.025 56.871 54.840 0.010 0.000 0.760 345 L CB -0.722 41.349 42.059 0.021 0.000 0.910 345 L HN 0.613 nan 8.230 nan 0.000 0.437 346 Q N -1.479 118.325 119.800 0.008 0.000 2.378 346 Q HA -0.184 4.155 4.340 -0.002 0.000 0.205 346 Q C 1.741 177.746 176.000 0.009 0.000 0.954 346 Q CA 0.962 56.770 55.803 0.009 0.000 0.901 346 Q CB -0.295 28.446 28.738 0.005 0.000 0.981 346 Q HN 0.287 nan 8.270 nan 0.000 0.483 347 K N 0.342 120.745 120.400 0.004 0.000 2.504 347 K HA 0.076 4.395 4.320 -0.002 0.000 0.195 347 K C 1.118 177.723 176.600 0.008 0.000 1.036 347 K CA 0.673 56.962 56.287 0.003 0.000 0.984 347 K CB 0.241 32.739 32.500 -0.002 0.000 0.788 347 K HN 0.041 nan 8.250 nan 0.000 0.488 348 S N -1.322 114.387 115.700 0.015 0.000 2.559 348 S HA 0.172 4.641 4.470 -0.002 0.000 0.226 348 S C 0.825 175.449 174.600 0.040 0.000 1.000 348 S CA 0.430 58.644 58.200 0.023 0.000 0.948 348 S CB 0.960 64.176 63.200 0.027 0.000 0.870 348 S HN 0.539 nan 8.310 nan 0.000 0.497 349 G N 1.461 110.287 108.800 0.043 0.000 2.176 349 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.253 349 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.253 349 G C 0.048 175.010 174.900 0.104 0.000 0.979 349 G CA 0.136 45.280 45.100 0.073 0.000 0.641 349 G HN 0.497 nan 8.290 nan 0.000 0.530 350 I N 2.059 122.672 120.570 0.072 0.000 2.396 350 I HA 0.547 4.716 4.170 -0.002 0.000 0.292 350 I C 0.856 176.960 176.117 -0.022 0.000 0.999 350 I CA -0.072 61.243 61.300 0.026 0.000 1.310 350 I CB 1.765 39.791 38.000 0.042 0.000 1.404 350 I HN 0.329 nan 8.210 nan 0.000 0.496 351 S N 4.601 120.256 115.700 -0.075 0.000 2.689 351 S HA 0.761 5.230 4.470 -0.002 0.000 0.306 351 S C -0.684 173.926 174.600 0.015 0.000 1.104 351 S CA -0.756 57.430 58.200 -0.023 0.000 0.973 351 S CB 1.801 64.985 63.200 -0.027 0.000 1.121 351 S HN 0.642 nan 8.310 nan 0.000 0.523 352 C N 0.896 120.257 119.300 0.102 0.000 2.719 352 C HA 0.596 5.055 4.460 -0.002 0.000 0.327 352 C C 0.097 175.270 174.990 0.305 0.000 1.238 352 C CA -1.113 58.034 59.018 0.214 0.000 1.727 352 C CB 0.949 28.818 27.740 0.215 0.000 2.256 352 C HN 0.974 nan 8.230 nan 0.000 0.489 353 L N 2.985 124.490 121.223 0.470 0.000 2.455 353 L HA 0.115 4.454 4.340 -0.002 0.000 0.272 353 L C 0.371 177.416 176.870 0.292 0.000 1.174 353 L CA 0.337 55.448 54.840 0.451 0.000 0.869 353 L CB 0.226 42.613 42.059 0.547 0.000 1.130 353 L HN 0.744 nan 8.230 nan 0.000 0.474 354 N N 3.795 122.622 118.700 0.213 0.000 2.423 354 N HA 0.078 4.817 4.740 -0.002 0.000 0.275 354 N C -0.282 175.306 175.510 0.130 0.000 1.283 354 N CA 0.301 53.441 53.050 0.149 0.000 0.932 354 N CB 0.715 39.267 38.487 0.108 0.000 1.185 354 N HN 0.790 nan 8.380 nan 0.000 0.483 355 G N 2.034 110.916 108.800 0.138 0.000 2.473 355 G HA2 0.272 4.231 3.960 -0.002 0.000 0.321 355 G HA3 0.272 4.231 3.960 -0.002 0.000 0.321 355 G C 0.431 175.343 174.900 0.019 0.000 1.200 355 G CA -0.602 44.551 45.100 0.088 0.000 0.963 355 G HN 0.688 nan 8.290 nan 0.000 0.483 356 N N -1.161 117.431 118.700 -0.181 0.000 2.143 356 N HA 0.402 5.141 4.740 -0.002 0.000 0.229 356 N C 0.030 174.816 175.510 -1.206 0.000 1.294 356 N CA 0.305 53.044 53.050 -0.518 0.000 0.883 356 N CB 1.176 39.483 38.487 -0.300 0.000 1.148 356 N HN 0.729 nan 8.380 nan 0.000 0.511 357 A N -0.694 121.644 122.820 -0.804 0.000 2.593 357 A HA 0.900 5.219 4.320 -0.002 0.000 0.290 357 A C 0.334 177.709 177.584 -0.348 0.000 1.126 357 A CA -0.211 51.422 52.037 -0.673 0.000 0.695 357 A CB 0.967 19.746 19.000 -0.367 0.000 1.290 357 A HN 0.857 nan 8.150 nan 0.000 0.414 358 G N -1.608 107.010 108.800 -0.304 0.000 2.627 358 G HA2 0.143 4.102 3.960 -0.002 0.000 0.214 358 G HA3 0.143 4.102 3.960 -0.002 0.000 0.214 358 G C -0.271 174.261 174.900 -0.613 0.000 1.331 358 G CA -0.123 44.542 45.100 -0.725 0.000 0.891 358 G HN 1.526 nan 8.290 nan 0.000 0.539 359 L N 0.030 120.405 121.223 -1.415 0.000 3.267 359 L HA 0.547 4.886 4.340 -0.002 0.000 0.289 359 L C -0.070 175.898 176.870 -1.503 0.000 1.260 359 L CA -0.186 53.947 54.840 -1.179 0.000 1.034 359 L CB -0.233 41.508 42.059 -0.530 0.000 1.413 359 L HN 0.592 nan 8.230 nan 0.000 0.594 360 F N -2.983 116.641 119.950 -0.544 0.000 2.741 360 F HA 0.679 5.205 4.527 -0.002 0.000 0.313 360 F C -0.688 175.270 175.800 0.263 0.000 1.153 360 F CA -1.851 56.044 58.000 -0.174 0.000 0.931 360 F CB 0.560 39.508 39.000 -0.087 0.000 1.335 360 F HN -0.359 nan 8.300 nan 0.000 0.460 361 C N 1.037 120.695 119.300 0.596 0.000 2.507 361 C HA 0.398 4.857 4.460 -0.002 0.000 0.319 361 C C -0.873 174.436 174.990 0.532 0.000 1.208 361 C CA -0.549 58.782 59.018 0.522 0.000 1.619 361 C CB 1.713 29.699 27.740 0.410 0.000 2.230 361 C HN 0.930 nan 8.230 nan 0.000 0.492 362 W N 4.476 125.929 121.300 0.256 0.000 2.367 362 W HA 0.530 5.189 4.660 -0.001 0.000 0.329 362 W C -0.280 176.462 176.519 0.372 0.000 1.066 362 W CA -0.309 57.172 57.345 0.226 0.000 1.435 362 W CB 0.987 30.492 29.460 0.075 0.000 1.296 362 W HN 0.642 nan 8.180 nan 0.000 0.401 363 V N 5.582 125.606 119.914 0.183 0.000 2.481 363 V HA 0.298 4.417 4.120 -0.002 0.000 0.286 363 V C -0.383 175.647 176.094 -0.108 0.000 1.042 363 V CA -0.408 61.953 62.300 0.102 0.000 0.928 363 V CB 1.714 33.587 31.823 0.083 0.000 0.986 363 V HN 0.459 nan 8.190 nan 0.000 0.462 364 D N 5.165 125.383 120.400 -0.304 0.000 2.339 364 D HA 0.397 5.036 4.640 -0.002 0.000 0.241 364 D C 0.088 176.104 176.300 -0.475 0.000 1.183 364 D CA -0.030 53.464 54.000 -0.844 0.000 0.859 364 D CB 1.110 41.363 40.800 -0.912 0.000 1.067 364 D HN 0.729 nan 8.370 nan 0.000 0.484 365 M N 3.273 122.669 119.600 -0.339 0.000 2.705 365 M HA 0.209 4.688 4.480 -0.002 0.000 0.387 365 M C 1.498 177.841 176.300 0.072 0.000 1.204 365 M CA -0.337 54.960 55.300 -0.005 0.000 0.905 365 M CB 0.830 33.448 32.600 0.031 0.000 1.394 365 M HN 0.179 nan 8.290 nan 0.000 0.515 366 R N 0.354 120.756 120.500 -0.163 0.000 2.081 366 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 366 R C 2.072 178.417 176.300 0.075 0.000 1.131 366 R CA 1.789 57.828 56.100 -0.101 0.000 0.960 366 R CB -0.412 29.752 30.300 -0.227 0.000 0.856 366 R HN 0.555 nan 8.270 nan 0.000 0.436 367 H N -0.361 118.636 119.070 -0.120 0.000 2.543 367 H HA -0.054 4.501 4.556 -0.002 0.000 0.286 367 H C 1.367 176.662 175.328 -0.056 0.000 1.037 367 H CA 0.807 56.807 56.048 -0.079 0.000 1.250 367 H CB -0.233 29.483 29.762 -0.077 0.000 1.373 367 H HN 0.104 nan 8.280 nan 0.000 0.580 368 L N 0.495 121.691 121.223 -0.046 0.000 2.529 368 L HA 0.196 4.535 4.340 -0.002 0.000 0.223 368 L C 0.833 177.691 176.870 -0.020 0.000 1.113 368 L CA 0.087 54.843 54.840 -0.141 0.000 0.861 368 L CB -0.390 41.608 42.059 -0.102 0.000 1.012 368 L HN 0.183 nan 8.230 nan 0.000 0.461 369 L N 0.446 121.684 121.223 0.025 0.000 2.462 369 L HA 0.022 4.361 4.340 -0.002 0.000 0.272 369 L C 1.841 178.716 176.870 0.009 0.000 1.166 369 L CA 0.134 54.995 54.840 0.035 0.000 0.880 369 L CB 0.402 42.476 42.059 0.024 0.000 1.142 369 L HN 0.223 nan 8.230 nan 0.000 0.473 370 R N 2.012 122.522 120.500 0.017 0.000 2.293 370 R HA -0.051 4.288 4.340 -0.002 0.000 0.219 370 R C 0.355 176.655 176.300 0.001 0.000 1.091 370 R CA 0.673 56.776 56.100 0.004 0.000 1.004 370 R CB 0.308 30.616 30.300 0.014 0.000 0.865 370 R HN 0.637 nan 8.270 nan 0.000 0.469 371 S N -1.226 114.475 115.700 0.002 0.000 2.567 371 S HA 0.114 4.583 4.470 -0.002 0.000 0.270 371 S C -1.585 172.997 174.600 -0.030 0.000 1.152 371 S CA -0.918 57.276 58.200 -0.010 0.000 0.835 371 S CB 1.453 64.652 63.200 -0.002 0.000 1.115 371 S HN 0.277 nan 8.310 nan 0.000 0.459 372 N N 2.301 120.973 118.700 -0.047 0.000 3.259 372 N HA 0.269 5.008 4.740 -0.002 0.000 0.308 372 N C -0.296 175.127 175.510 -0.145 0.000 1.334 372 N CA 0.227 53.223 53.050 -0.090 0.000 1.202 372 N CB -0.247 38.196 38.487 -0.074 0.000 1.485 372 N HN 0.702 nan 8.380 nan 0.000 0.549 373 T N -3.610 110.857 114.554 -0.144 0.000 2.901 373 T HA 0.368 4.717 4.350 -0.002 0.000 0.293 373 T C 0.741 175.332 174.700 -0.183 0.000 1.084 373 T CA -0.658 61.345 62.100 -0.161 0.000 1.008 373 T CB 0.391 69.243 68.868 -0.026 0.000 1.170 373 T HN -0.060 nan 8.240 nan 0.000 0.509 374 F N 0.232 120.201 119.950 0.033 0.000 2.456 374 F HA 0.190 4.717 4.527 -0.001 0.000 0.298 374 F C 2.435 178.267 175.800 0.053 0.000 1.104 374 F CA 0.482 58.501 58.000 0.032 0.000 1.435 374 F CB -0.365 38.649 39.000 0.024 0.000 1.078 374 F HN 0.650 nan 8.300 nan 0.000 0.546 375 E N 0.665 120.982 120.200 0.196 0.000 2.106 375 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 375 E C 2.206 178.886 176.600 0.133 0.000 0.984 375 E CA 1.190 57.679 56.400 0.148 0.000 0.806 375 E CB -0.318 29.445 29.700 0.104 0.000 0.750 375 E HN 0.206 nan 8.360 nan 0.000 0.458 376 A N 0.624 123.503 122.820 0.098 0.000 1.930 376 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 376 A C 2.181 179.850 177.584 0.142 0.000 1.175 376 A CA 1.594 53.685 52.037 0.090 0.000 0.627 376 A CB -0.581 18.444 19.000 0.040 0.000 0.815 376 A HN 0.413 nan 8.150 nan 0.000 0.443 377 E N -0.763 119.528 120.200 0.152 0.000 2.106 377 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 377 E C 1.832 178.633 176.600 0.334 0.000 0.984 377 E CA 1.236 57.769 56.400 0.220 0.000 0.806 377 E CB -0.153 29.626 29.700 0.132 0.000 0.750 377 E HN 0.441 nan 8.360 nan 0.000 0.458 378 M N 0.828 120.610 119.600 0.303 0.000 2.229 378 M HA -0.087 4.392 4.480 -0.002 0.000 0.264 378 M C 2.045 178.557 176.300 0.353 0.000 1.063 378 M CA 1.167 56.696 55.300 0.382 0.000 1.114 378 M CB -0.767 32.002 32.600 0.283 0.000 1.387 378 M HN 0.182 nan 8.290 nan 0.000 0.420 379 E N 0.567 120.917 120.200 0.251 0.000 2.031 379 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 379 E C 2.158 178.883 176.600 0.209 0.000 0.994 379 E CA 0.980 57.495 56.400 0.191 0.000 0.800 379 E CB -0.234 29.549 29.700 0.140 0.000 0.752 379 E HN 0.419 nan 8.360 nan 0.000 0.447 380 L N 0.019 121.389 121.223 0.245 0.000 2.012 380 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 380 L C 2.396 179.402 176.870 0.228 0.000 1.073 380 L CA 1.682 56.658 54.840 0.227 0.000 0.748 380 L CB -0.455 41.758 42.059 0.257 0.000 0.891 380 L HN 0.353 nan 8.230 nan 0.000 0.431 381 W N 1.322 122.735 121.300 0.188 0.000 2.342 381 W HA -0.241 4.418 4.660 -0.002 0.000 0.297 381 W C 2.512 179.055 176.519 0.039 0.000 1.213 381 W CA 1.674 59.119 57.345 0.167 0.000 1.251 381 W CB -0.170 29.482 29.460 0.319 0.000 1.136 381 W HN 0.014 nan 8.180 nan 0.000 0.526 382 K N -0.107 120.295 120.400 0.004 0.000 2.097 382 K HA -0.139 4.180 4.320 -0.002 0.000 0.205 382 K C 2.022 178.581 176.600 -0.068 0.000 1.050 382 K CA 1.405 57.623 56.287 -0.114 0.000 0.938 382 K CB -0.387 32.187 32.500 0.124 0.000 0.718 382 K HN 0.132 nan 8.250 nan 0.000 0.442 383 K N 0.969 121.358 120.400 -0.019 0.000 2.097 383 K HA -0.047 4.272 4.320 -0.002 0.000 0.206 383 K C 2.079 178.478 176.600 -0.334 0.000 1.049 383 K CA 0.997 57.255 56.287 -0.048 0.000 0.933 383 K CB -0.043 32.531 32.500 0.124 0.000 0.717 383 K HN 0.097 nan 8.250 nan 0.000 0.442 384 I N 0.206 120.532 120.570 -0.407 0.000 2.353 384 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 384 I C 2.040 177.860 176.117 -0.495 0.000 1.119 384 I CA 0.795 61.771 61.300 -0.540 0.000 1.417 384 I CB -0.059 37.692 38.000 -0.414 0.000 1.078 384 I HN -0.043 nan 8.210 nan 0.000 0.421 385 V N 0.022 119.596 119.914 -0.567 0.000 2.283 385 V HA -0.262 3.857 4.120 -0.002 0.000 0.243 385 V C 2.144 177.818 176.094 -0.700 0.000 1.039 385 V CA 1.880 63.761 62.300 -0.698 0.000 1.016 385 V CB -0.618 30.562 31.823 -1.073 0.000 0.650 385 V HN 0.272 nan 8.190 nan 0.000 0.449 386 Y N 0.373 120.444 120.300 -0.381 0.000 2.365 386 Y HA 0.005 4.554 4.550 -0.002 0.000 0.293 386 Y C 2.461 178.030 175.900 -0.552 0.000 1.119 386 Y CA 1.028 58.906 58.100 -0.372 0.000 1.203 386 Y CB -0.083 38.246 38.460 -0.218 0.000 1.026 386 Y HN 0.336 nan 8.280 nan 0.000 0.549 387 E N -1.014 118.986 120.200 -0.335 0.000 2.162 387 E HA -0.003 4.346 4.350 -0.002 0.000 0.193 387 E C 1.900 178.283 176.600 -0.362 0.000 0.953 387 E CA 0.817 57.047 56.400 -0.284 0.000 0.849 387 E CB 0.062 29.741 29.700 -0.036 0.000 0.810 387 E HN 0.138 nan 8.360 nan 0.000 0.470 388 V N 0.194 119.827 119.914 -0.469 0.000 3.235 388 V HA -0.045 4.074 4.120 -0.002 0.000 0.259 388 V C -0.272 175.730 176.094 -0.154 0.000 1.133 388 V CA 0.734 62.841 62.300 -0.323 0.000 1.128 388 V CB -0.845 30.669 31.823 -0.515 0.000 0.757 388 V HN 0.399 nan 8.190 nan 0.000 0.469 389 H N -0.899 118.065 119.070 -0.177 0.000 2.819 389 H HA -0.121 4.434 4.556 -0.002 0.000 0.323 389 H C -0.453 174.793 175.328 -0.137 0.000 1.243 389 H CA 0.187 56.157 56.048 -0.130 0.000 1.163 389 H CB -1.581 28.151 29.762 -0.049 0.000 1.493 389 H HN 0.332 nan 8.280 nan 0.000 0.434 390 L N 0.547 121.689 121.223 -0.135 0.000 2.381 390 L HA 0.402 4.741 4.340 -0.002 0.000 0.268 390 L C 0.297 177.080 176.870 -0.144 0.000 0.997 390 L CA -0.954 53.810 54.840 -0.125 0.000 0.818 390 L CB 1.875 43.846 42.059 -0.147 0.000 1.310 390 L HN 0.207 nan 8.230 nan 0.000 0.416 391 N N 2.643 121.259 118.700 -0.139 0.000 2.457 391 N HA 0.618 5.357 4.740 -0.002 0.000 0.250 391 N C -1.318 174.175 175.510 -0.029 0.000 0.982 391 N CA -0.110 52.861 53.050 -0.132 0.000 0.941 391 N CB 0.924 39.206 38.487 -0.341 0.000 1.120 391 N HN 0.437 nan 8.380 nan 0.000 0.505 392 I N 0.922 121.600 120.570 0.179 0.000 3.042 392 I HA 0.438 4.607 4.170 -0.002 0.000 0.310 392 I C -0.576 175.757 176.117 0.361 0.000 1.117 392 I CA -0.582 60.856 61.300 0.229 0.000 1.003 392 I CB 2.233 40.341 38.000 0.180 0.000 1.228 392 I HN 0.451 nan 8.210 nan 0.000 0.443 393 S N 5.806 121.623 115.700 0.194 0.000 2.442 393 S HA 0.529 4.998 4.470 -0.002 0.000 0.297 393 S C -2.631 171.824 174.600 -0.241 0.000 1.131 393 S CA -1.238 56.941 58.200 -0.035 0.000 1.092 393 S CB 0.919 64.090 63.200 -0.048 0.000 0.998 393 S HN 0.324 nan 8.310 nan 0.000 0.478 394 P HA 0.163 nan 4.420 nan 0.000 0.276 394 P C 1.081 177.932 177.300 -0.749 0.000 1.230 394 P CA -0.165 62.364 63.100 -0.951 0.000 0.776 394 P CB 0.595 31.650 31.700 -1.075 0.000 0.888 395 G N 2.959 111.317 108.800 -0.737 0.000 2.475 395 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.220 395 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.220 395 G C 1.459 176.187 174.900 -0.286 0.000 1.125 395 G CA 1.070 45.976 45.100 -0.324 0.000 0.755 395 G HN 0.593 nan 8.290 nan 0.000 0.565 396 S N 0.385 115.849 115.700 -0.392 0.000 2.447 396 S HA -0.035 4.435 4.470 -0.002 0.000 0.233 396 S C 2.335 176.382 174.600 -0.921 0.000 1.006 396 S CA 1.361 59.245 58.200 -0.527 0.000 0.957 396 S CB -0.157 62.767 63.200 -0.461 0.000 0.773 396 S HN 0.235 nan 8.310 nan 0.000 0.507 397 S N 0.952 115.924 115.700 -1.214 0.000 2.382 397 S HA -0.055 4.414 4.470 -0.002 0.000 0.228 397 S C 1.504 175.487 174.600 -1.027 0.000 1.027 397 S CA 1.203 58.522 58.200 -1.468 0.000 0.991 397 S CB -0.530 61.976 63.200 -1.155 0.000 0.823 397 S HN 0.746 nan 8.310 nan 0.000 0.469 398 C N 1.268 120.135 119.300 -0.721 0.000 2.625 398 C HA 0.295 4.754 4.460 -0.002 0.000 0.285 398 C C 0.299 174.969 174.990 -0.533 0.000 1.279 398 C CA -0.663 58.019 59.018 -0.559 0.000 1.698 398 C CB -1.806 25.732 27.740 -0.338 0.000 1.821 398 C HN 0.639 nan 8.230 nan 0.000 0.600 399 H N -2.300 116.483 119.070 -0.478 0.000 2.903 399 H HA -0.207 4.348 4.556 -0.002 0.000 0.285 399 H C 0.638 175.856 175.328 -0.183 0.000 1.231 399 H CA 0.913 56.741 56.048 -0.366 0.000 1.135 399 H CB -1.875 27.604 29.762 -0.472 0.000 1.328 399 H HN 0.619 nan 8.280 nan 0.000 0.388 400 C N 2.454 121.723 119.300 -0.052 0.000 2.662 400 C HA 0.175 4.634 4.460 -0.002 0.000 0.420 400 C C 2.428 177.547 174.990 0.214 0.000 1.314 400 C CA 0.692 59.785 59.018 0.125 0.000 1.963 400 C CB 0.160 28.050 27.740 0.250 0.000 2.686 400 C HN 0.715 nan 8.230 nan 0.000 0.609 401 T N 1.153 115.839 114.554 0.220 0.000 3.088 401 T HA 0.062 4.411 4.350 -0.002 0.000 0.259 401 T C 0.229 175.111 174.700 0.304 0.000 1.122 401 T CA 0.564 62.776 62.100 0.186 0.000 1.095 401 T CB -0.217 68.621 68.868 -0.051 0.000 0.930 401 T HN 0.904 nan 8.240 nan 0.000 0.508 402 E N 1.902 122.292 120.200 0.317 0.000 2.210 402 E HA 0.520 4.869 4.350 -0.002 0.000 0.266 402 E C -3.211 173.489 176.600 0.166 0.000 0.883 402 E CA -3.151 53.359 56.400 0.183 0.000 0.761 402 E CB 1.618 31.481 29.700 0.272 0.000 1.156 402 E HN 0.103 nan 8.360 nan 0.000 0.412 403 P HA 0.140 nan 4.420 nan 0.000 0.272 403 P C 0.701 177.950 177.300 -0.085 0.000 1.223 403 P CA 0.437 63.344 63.100 -0.322 0.000 0.784 403 P CB 0.749 32.026 31.700 -0.704 0.000 0.923 404 G N -0.878 107.856 108.800 -0.109 0.000 2.201 404 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.212 404 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.212 404 G C -0.657 174.072 174.900 -0.285 0.000 0.994 404 G CA -0.728 44.297 45.100 -0.124 0.000 0.644 404 G HN 0.370 nan 8.290 nan 0.000 0.508 405 W N -0.114 120.936 121.300 -0.418 0.000 2.449 405 W HA 0.805 5.464 4.660 -0.001 0.000 0.331 405 W C -0.025 175.862 176.519 -1.053 0.000 1.119 405 W CA -0.676 56.249 57.345 -0.700 0.000 1.240 405 W CB 0.778 29.646 29.460 -0.987 0.000 1.251 405 W HN -0.002 nan 8.180 nan 0.000 0.576 406 F N 0.959 120.573 119.950 -0.561 0.000 2.626 406 F HA 0.496 5.022 4.527 -0.002 0.000 0.311 406 F C -0.111 175.542 175.800 -0.244 0.000 1.088 406 F CA -1.529 56.257 58.000 -0.357 0.000 0.949 406 F CB 1.933 40.835 39.000 -0.163 0.000 1.322 406 F HN 0.087 nan 8.300 nan 0.000 0.461 407 R N 1.856 122.451 120.500 0.159 0.000 2.387 407 R HA 0.777 5.116 4.340 -0.002 0.000 0.314 407 R C -1.868 174.561 176.300 0.214 0.000 0.958 407 R CA -0.648 55.613 56.100 0.269 0.000 0.846 407 R CB 1.780 32.213 30.300 0.221 0.000 1.147 407 R HN 0.647 nan 8.270 nan 0.000 0.447 408 V N 3.360 123.424 119.914 0.249 0.000 2.588 408 V HA 0.538 4.657 4.120 -0.002 0.000 0.304 408 V C -0.596 175.642 176.094 0.240 0.000 1.042 408 V CA -0.779 61.642 62.300 0.200 0.000 0.877 408 V CB 1.484 33.401 31.823 0.156 0.000 0.996 408 V HN 0.866 nan 8.190 nan 0.000 0.425 409 C N 5.398 124.792 119.300 0.156 0.000 2.382 409 C HA 0.723 5.182 4.460 -0.002 0.000 0.363 409 C C 0.811 175.835 174.990 0.057 0.000 1.213 409 C CA -0.121 58.930 59.018 0.055 0.000 2.363 409 C CB 0.675 28.446 27.740 0.051 0.000 2.397 409 C HN 1.091 nan 8.230 nan 0.000 0.573 410 F N -1.642 118.346 119.950 0.063 0.000 2.925 410 F HA 0.457 4.983 4.527 -0.002 0.000 0.355 410 F C 1.267 177.059 175.800 -0.014 0.000 1.073 410 F CA 0.170 58.175 58.000 0.009 0.000 1.127 410 F CB -0.887 38.106 39.000 -0.012 0.000 1.123 410 F HN 0.397 nan 8.300 nan 0.000 0.551 411 A N 1.381 124.116 122.820 -0.142 0.000 2.251 411 A HA 0.152 4.471 4.320 -0.002 0.000 0.209 411 A C 1.102 178.687 177.584 0.003 0.000 1.187 411 A CA 0.815 52.839 52.037 -0.021 0.000 0.823 411 A CB -0.792 18.113 19.000 -0.159 0.000 0.846 411 A HN 0.479 nan 8.150 nan 0.000 0.486 412 N N -0.241 118.468 118.700 0.016 0.000 2.433 412 N HA 0.241 4.980 4.740 -0.002 0.000 0.270 412 N C -0.877 174.664 175.510 0.052 0.000 1.354 412 N CA -0.045 53.030 53.050 0.042 0.000 0.889 412 N CB 0.078 38.595 38.487 0.050 0.000 1.285 412 N HN 0.232 nan 8.380 nan 0.000 0.503 413 L N 0.817 122.072 121.223 0.054 0.000 2.410 413 L HA 0.553 4.892 4.340 -0.002 0.000 0.270 413 L C -2.556 174.340 176.870 0.044 0.000 0.983 413 L CA -1.733 53.133 54.840 0.044 0.000 0.822 413 L CB 2.899 44.975 42.059 0.028 0.000 1.285 413 L HN -0.152 nan 8.230 nan 0.000 0.409 414 P HA 0.087 nan 4.420 nan 0.000 0.269 414 P C 0.322 177.631 177.300 0.015 0.000 1.209 414 P CA -0.129 62.990 63.100 0.033 0.000 0.776 414 P CB 0.706 32.430 31.700 0.039 0.000 0.876 415 E N 1.768 121.973 120.200 0.008 0.000 2.130 415 E HA -0.253 4.096 4.350 -0.002 0.000 0.196 415 E C 1.796 178.389 176.600 -0.012 0.000 0.998 415 E CA 1.168 57.564 56.400 -0.006 0.000 0.806 415 E CB -0.174 29.518 29.700 -0.013 0.000 0.738 415 E HN 0.390 nan 8.360 nan 0.000 0.459 416 R N 0.204 120.701 120.500 -0.005 0.000 2.081 416 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 416 R C 2.380 178.666 176.300 -0.024 0.000 1.131 416 R CA 1.620 57.716 56.100 -0.007 0.000 0.960 416 R CB -0.594 29.711 30.300 0.008 0.000 0.856 416 R HN 0.207 nan 8.270 nan 0.000 0.436 417 T N 1.987 116.523 114.554 -0.030 0.000 2.812 417 T HA -0.052 4.298 4.350 -0.002 0.000 0.264 417 T C 1.943 176.574 174.700 -0.115 0.000 1.042 417 T CA 0.597 62.634 62.100 -0.105 0.000 1.140 417 T CB -0.155 68.654 68.868 -0.098 0.000 0.870 417 T HN 0.137 nan 8.240 nan 0.000 0.445 418 L N 0.999 122.187 121.223 -0.059 0.000 2.013 418 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 418 L C 2.313 179.153 176.870 -0.050 0.000 1.073 418 L CA 1.606 56.421 54.840 -0.042 0.000 0.753 418 L CB -0.387 41.666 42.059 -0.010 0.000 0.890 418 L HN 0.191 nan 8.230 nan 0.000 0.432 419 D N -0.356 120.017 120.400 -0.045 0.000 2.104 419 D HA -0.237 4.402 4.640 -0.002 0.000 0.194 419 D C 2.192 178.463 176.300 -0.049 0.000 0.994 419 D CA 1.066 55.043 54.000 -0.039 0.000 0.830 419 D CB -0.247 40.536 40.800 -0.029 0.000 0.959 419 D HN 0.290 nan 8.370 nan 0.000 0.452 420 L N 0.661 121.842 121.223 -0.070 0.000 2.012 420 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 420 L C 2.283 179.095 176.870 -0.096 0.000 1.073 420 L CA 1.676 56.465 54.840 -0.086 0.000 0.748 420 L CB -0.424 41.549 42.059 -0.143 0.000 0.891 420 L HN -0.022 nan 8.230 nan 0.000 0.431 421 A N -0.491 122.254 122.820 -0.125 0.000 1.908 421 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 421 A C 2.140 179.685 177.584 -0.065 0.000 1.181 421 A CA 1.914 53.886 52.037 -0.109 0.000 0.627 421 A CB -0.431 18.502 19.000 -0.111 0.000 0.818 421 A HN 0.445 nan 8.150 nan 0.000 0.445 422 M N -0.578 118.993 119.600 -0.048 0.000 2.159 422 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 422 M C 2.213 178.503 176.300 -0.017 0.000 1.063 422 M CA 1.417 56.700 55.300 -0.028 0.000 1.110 422 M CB -1.477 31.109 32.600 -0.024 0.000 1.374 422 M HN 0.549 nan 8.290 nan 0.000 0.411 423 Q N -0.294 119.494 119.800 -0.020 0.000 2.046 423 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 423 Q C 2.198 178.202 176.000 0.007 0.000 0.975 423 Q CA 1.179 56.978 55.803 -0.006 0.000 0.836 423 Q CB -0.107 28.626 28.738 -0.008 0.000 0.896 423 Q HN 0.496 nan 8.270 nan 0.000 0.428 424 R N 0.239 120.738 120.500 -0.003 0.000 2.105 424 R HA -0.159 4.180 4.340 -0.002 0.000 0.239 424 R C 2.248 178.569 176.300 0.035 0.000 1.135 424 R CA 0.934 57.044 56.100 0.016 0.000 0.967 424 R CB -0.621 29.674 30.300 -0.009 0.000 0.861 424 R HN 0.189 nan 8.270 nan 0.000 0.442 425 L N 1.832 123.059 121.223 0.007 0.000 2.017 425 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 425 L C 2.454 179.380 176.870 0.093 0.000 1.073 425 L CA 1.790 56.648 54.840 0.031 0.000 0.745 425 L CB -0.562 41.491 42.059 -0.010 0.000 0.894 425 L HN 0.053 nan 8.230 nan 0.000 0.432 426 K N -1.031 119.399 120.400 0.050 0.000 2.063 426 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 426 K C 1.959 178.585 176.600 0.044 0.000 1.048 426 K CA 1.433 57.743 56.287 0.039 0.000 0.928 426 K CB -0.177 32.334 32.500 0.017 0.000 0.713 426 K HN 0.418 nan 8.250 nan 0.000 0.442 427 A N 0.656 123.511 122.820 0.058 0.000 1.902 427 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 427 A C 1.975 179.602 177.584 0.072 0.000 1.181 427 A CA 1.347 53.416 52.037 0.053 0.000 0.623 427 A CB -0.747 18.289 19.000 0.060 0.000 0.818 427 A HN 0.505 nan 8.150 nan 0.000 0.443 428 F N 0.952 120.881 119.950 -0.036 0.000 2.075 428 F HA -0.151 4.375 4.527 -0.001 0.000 0.297 428 F C 2.181 177.947 175.800 -0.058 0.000 1.113 428 F CA 2.045 60.017 58.000 -0.047 0.000 1.218 428 F CB -0.375 38.590 39.000 -0.058 0.000 0.984 428 F HN 0.017 nan 8.300 nan 0.000 0.472 429 V N 0.784 120.697 119.914 -0.002 0.000 2.469 429 V HA -0.263 3.856 4.120 -0.002 0.000 0.251 429 V C 2.704 178.688 176.094 -0.184 0.000 1.064 429 V CA 1.712 63.934 62.300 -0.130 0.000 1.066 429 V CB -1.931 29.881 31.823 -0.018 0.000 0.667 429 V HN 0.583 nan 8.190 nan 0.000 0.461 430 G N 0.419 109.146 108.800 -0.121 0.000 2.601 430 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.214 430 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.214 430 G C 0.482 175.296 174.900 -0.143 0.000 1.132 430 G CA 0.803 45.840 45.100 -0.105 0.000 0.761 430 G HN 0.702 nan 8.290 nan 0.000 0.550 431 E N 0.000 120.060 120.200 -0.234 0.000 2.725 431 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 431 E CA 0.000 56.259 56.400 -0.235 0.000 0.976 431 E CB 0.000 29.573 29.700 -0.211 0.000 0.812 431 E HN 0.000 nan 8.360 nan 0.000 0.440