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 2wlx_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELAKPLTLDQ LQQQNGKAID TRPSAFYNGW PQTLNGPSGH ELAALNLSAS DATA SEQUENCE WLDKMSTEQL NAWIKQHNLK TDAPVALYGN DKDVDAVKTR LQKAGLTHIS DATA SEQUENCE ILSDALSEPS RLQKLPHFEQ LVYPQWLHDL QQGKEVTAKP AGDWKVIEAA DATA SEQUENCE WGAPKLYLIS HIPGADYIDT NEVESEPLWN KVSDEQLKAM LAKHGIRHDT DATA SEQUENCE TVILYGRDVY AAARVAQIML YAGVKDVRLL DGGWQTWSDA GLPVERGTPP DATA SEQUENCE KVKAEPDFGV KIPAQPQLML DMEQARGLLH RQDASLVSIR SWPEFIGTTS DATA SEQUENCE GYSYIKPKGE IAGARWGHAG SDSTHMEDFH NPDGTMRSAD DITAMWKAWN DATA SEQUENCE IKPEQQVSFY XGTGWRASET FMYARAMGWK NVSVYDGGWY EWSSDPKNPV DATA SEQUENCE ATGERGP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.583 176.600 -0.028 0.000 1.382 5 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 5 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 6 L N 1.948 123.157 121.223 -0.024 0.000 2.439 6 L HA 0.379 4.717 4.340 -0.003 0.000 0.269 6 L C 0.840 177.688 176.870 -0.037 0.000 1.179 6 L CA -0.016 54.811 54.840 -0.020 0.000 0.828 6 L CB 0.614 42.668 42.059 -0.007 0.000 1.106 6 L HN 0.648 nan 8.230 nan 0.000 0.467 7 A N 3.710 126.497 122.820 -0.055 0.000 2.346 7 A HA 0.188 4.507 4.320 -0.003 0.000 0.255 7 A C -0.063 177.501 177.584 -0.033 0.000 1.113 7 A CA -0.538 51.435 52.037 -0.106 0.000 0.798 7 A CB 0.093 18.919 19.000 -0.290 0.000 1.073 7 A HN 0.780 nan 8.150 nan 0.000 0.502 8 K N 0.815 121.196 120.400 -0.030 0.000 2.477 8 K HA 0.055 4.374 4.320 -0.003 0.000 0.275 8 K C -2.447 174.182 176.600 0.048 0.000 1.054 8 K CA -0.659 55.635 56.287 0.013 0.000 1.135 8 K CB -0.553 31.960 32.500 0.022 0.000 0.854 8 K HN 0.349 nan 8.250 nan 0.000 0.484 9 P HA -0.014 nan 4.420 nan 0.000 0.269 9 P C -0.550 176.778 177.300 0.046 0.000 1.211 9 P CA 0.101 63.224 63.100 0.039 0.000 0.781 9 P CB 0.502 32.215 31.700 0.021 0.000 0.877 10 L N 0.764 122.013 121.223 0.044 0.000 2.408 10 L HA 0.390 4.728 4.340 -0.003 0.000 0.268 10 L C 0.950 177.829 176.870 0.015 0.000 0.986 10 L CA -0.721 54.139 54.840 0.033 0.000 0.820 10 L CB 2.231 44.313 42.059 0.039 0.000 1.303 10 L HN 0.373 nan 8.230 nan 0.000 0.411 11 T N -1.273 113.283 114.554 0.004 0.000 2.816 11 T HA 0.208 4.556 4.350 -0.003 0.000 0.282 11 T C 0.867 175.560 174.700 -0.013 0.000 0.993 11 T CA -0.610 61.484 62.100 -0.010 0.000 0.994 11 T CB 1.207 70.067 68.868 -0.014 0.000 1.025 11 T HN 0.473 nan 8.240 nan 0.000 0.529 12 L N 0.441 121.648 121.223 -0.026 0.000 2.046 12 L HA 0.041 4.380 4.340 -0.003 0.000 0.208 12 L C 2.149 179.009 176.870 -0.017 0.000 1.077 12 L CA 2.076 56.902 54.840 -0.024 0.000 0.747 12 L CB -1.030 41.005 42.059 -0.042 0.000 0.896 12 L HN 0.930 nan 8.230 nan 0.000 0.432 13 D N -1.437 118.952 120.400 -0.018 0.000 2.144 13 D HA -0.205 4.433 4.640 -0.003 0.000 0.200 13 D C 2.127 178.421 176.300 -0.011 0.000 0.978 13 D CA 1.177 55.169 54.000 -0.014 0.000 0.833 13 D CB 0.058 40.849 40.800 -0.015 0.000 0.961 13 D HN 0.491 nan 8.370 nan 0.000 0.470 14 Q N -0.552 119.242 119.800 -0.009 0.000 2.084 14 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 14 Q C 2.161 178.153 176.000 -0.013 0.000 0.978 14 Q CA 0.907 56.706 55.803 -0.007 0.000 0.844 14 Q CB -0.174 28.564 28.738 0.001 0.000 0.898 14 Q HN 0.295 nan 8.270 nan 0.000 0.426 15 L N 1.036 122.250 121.223 -0.014 0.000 2.013 15 L HA -0.282 4.057 4.340 -0.003 0.000 0.212 15 L C 2.144 179.001 176.870 -0.023 0.000 1.073 15 L CA 1.935 56.761 54.840 -0.023 0.000 0.753 15 L CB -0.390 41.664 42.059 -0.007 0.000 0.890 15 L HN 0.190 nan 8.230 nan 0.000 0.432 16 Q N -1.347 118.446 119.800 -0.013 0.000 2.084 16 Q HA -0.227 4.112 4.340 -0.003 0.000 0.202 16 Q C 2.184 178.176 176.000 -0.014 0.000 0.978 16 Q CA 1.672 57.469 55.803 -0.010 0.000 0.844 16 Q CB -0.142 28.592 28.738 -0.007 0.000 0.898 16 Q HN 0.553 nan 8.270 nan 0.000 0.426 17 Q N 0.184 119.976 119.800 -0.014 0.000 2.224 17 Q HA -0.133 4.206 4.340 -0.003 0.000 0.203 17 Q C 1.096 177.086 176.000 -0.017 0.000 0.970 17 Q CA 1.222 57.017 55.803 -0.012 0.000 0.865 17 Q CB 0.132 28.864 28.738 -0.009 0.000 0.922 17 Q HN 0.545 nan 8.270 nan 0.000 0.445 18 Q N 0.265 120.048 119.800 -0.027 0.000 2.246 18 Q HA 0.078 4.416 4.340 -0.003 0.000 0.202 18 Q C -0.339 175.631 176.000 -0.050 0.000 0.883 18 Q CA -0.330 55.449 55.803 -0.040 0.000 0.952 18 Q CB 0.250 28.952 28.738 -0.059 0.000 1.078 18 Q HN 0.200 nan 8.270 nan 0.000 0.493 19 N N 0.517 119.195 118.700 -0.036 0.000 2.738 19 N HA -0.144 4.594 4.740 -0.003 0.000 0.249 19 N C -0.610 174.874 175.510 -0.042 0.000 1.047 19 N CA 0.897 53.928 53.050 -0.031 0.000 0.707 19 N CB -0.961 37.510 38.487 -0.026 0.000 0.937 19 N HN 0.481 nan 8.380 nan 0.000 0.545 20 G N -0.345 108.426 108.800 -0.048 0.000 2.642 20 G HA2 0.714 4.673 3.960 -0.003 0.000 0.291 20 G HA3 0.714 4.673 3.960 -0.003 0.000 0.291 20 G C -0.743 174.146 174.900 -0.017 0.000 1.345 20 G CA -0.618 44.449 45.100 -0.054 0.000 1.043 20 G HN 0.235 nan 8.290 nan 0.000 0.528 21 K N -0.592 119.806 120.400 -0.003 0.000 2.422 21 K HA 0.606 4.924 4.320 -0.003 0.000 0.251 21 K C -0.725 175.909 176.600 0.057 0.000 0.933 21 K CA -0.655 55.648 56.287 0.027 0.000 0.798 21 K CB 2.589 35.100 32.500 0.020 0.000 1.238 21 K HN 0.586 nan 8.250 nan 0.000 0.428 22 A N 3.288 126.167 122.820 0.098 0.000 2.327 22 A HA 0.613 4.931 4.320 -0.003 0.000 0.283 22 A C -0.383 177.285 177.584 0.140 0.000 1.127 22 A CA -0.515 51.621 52.037 0.164 0.000 0.810 22 A CB 0.081 19.232 19.000 0.251 0.000 1.066 22 A HN 0.700 nan 8.150 nan 0.000 0.492 23 I N 2.031 122.646 120.570 0.075 0.000 2.447 23 I HA 0.197 4.365 4.170 -0.003 0.000 0.287 23 I C -0.842 175.059 176.117 -0.360 0.000 1.023 23 I CA -0.585 60.676 61.300 -0.064 0.000 1.083 23 I CB 1.963 39.938 38.000 -0.043 0.000 1.245 23 I HN 0.607 nan 8.210 nan 0.000 0.434 24 D N 4.976 125.068 120.400 -0.513 0.000 2.339 24 D HA 0.076 4.714 4.640 -0.003 0.000 0.241 24 D C 1.060 177.012 176.300 -0.580 0.000 1.183 24 D CA -0.065 53.394 54.000 -0.902 0.000 0.859 24 D CB 1.364 41.980 40.800 -0.306 0.000 1.067 24 D HN 0.660 nan 8.370 nan 0.000 0.484 25 T N 1.011 115.239 114.554 -0.544 0.000 3.144 25 T HA 0.174 4.522 4.350 -0.003 0.000 0.249 25 T C 0.933 175.401 174.700 -0.386 0.000 1.089 25 T CA -0.243 61.593 62.100 -0.440 0.000 0.989 25 T CB 0.193 68.862 68.868 -0.333 0.000 0.992 25 T HN 0.190 nan 8.240 nan 0.000 0.540 26 R N 1.857 122.178 120.500 -0.298 0.000 2.560 26 R HA 0.426 4.764 4.340 -0.003 0.000 0.270 26 R C -2.612 173.573 176.300 -0.192 0.000 1.074 26 R CA -2.210 53.807 56.100 -0.137 0.000 1.140 26 R CB -0.088 30.246 30.300 0.056 0.000 1.073 26 R HN 0.158 nan 8.270 nan 0.000 0.527 27 P HA -0.106 nan 4.420 nan 0.000 0.267 27 P C 0.390 177.627 177.300 -0.104 0.000 1.201 27 P CA 0.286 63.294 63.100 -0.153 0.000 0.775 27 P CB 0.567 32.183 31.700 -0.141 0.000 0.854 28 S N 1.560 117.248 115.700 -0.019 0.000 2.419 28 S HA -0.201 4.267 4.470 -0.003 0.000 0.233 28 S C 1.877 176.506 174.600 0.048 0.000 1.016 28 S CA 1.088 59.345 58.200 0.094 0.000 0.974 28 S CB -1.322 62.005 63.200 0.212 0.000 0.786 28 S HN 0.483 nan 8.310 nan 0.000 0.492 29 A N 1.288 123.980 122.820 -0.213 0.000 1.908 29 A HA 0.077 4.395 4.320 -0.003 0.000 0.218 29 A C 1.852 179.311 177.584 -0.209 0.000 1.181 29 A CA 1.539 53.388 52.037 -0.313 0.000 0.627 29 A CB -0.989 17.347 19.000 -1.108 0.000 0.818 29 A HN 0.570 nan 8.150 nan 0.000 0.445 30 F N -2.086 117.854 119.950 -0.016 0.000 2.234 30 F HA -0.007 4.519 4.527 -0.003 0.000 0.296 30 F C 2.139 177.984 175.800 0.075 0.000 1.089 30 F CA 0.511 58.517 58.000 0.011 0.000 1.343 30 F CB -1.247 37.737 39.000 -0.026 0.000 1.040 30 F HN 0.402 nan 8.300 nan 0.000 0.498 31 Y N 1.761 122.142 120.300 0.136 0.000 2.128 31 Y HA -0.278 4.271 4.550 -0.002 0.000 0.284 31 Y C 2.174 178.209 175.900 0.224 0.000 1.154 31 Y CA 1.851 60.040 58.100 0.148 0.000 1.149 31 Y CB -0.639 37.829 38.460 0.013 0.000 0.976 31 Y HN -0.053 nan 8.280 nan 0.000 0.505 32 N N -0.316 118.498 118.700 0.189 0.000 2.223 32 N HA -0.045 4.694 4.740 -0.003 0.000 0.185 32 N C 1.593 177.000 175.510 -0.171 0.000 1.016 32 N CA 1.785 54.882 53.050 0.078 0.000 0.863 32 N CB -0.264 38.327 38.487 0.173 0.000 0.983 32 N HN 0.616 nan 8.380 nan 0.000 0.429 33 G N -1.801 106.768 108.800 -0.385 0.000 3.254 33 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.219 33 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.219 33 G C -0.774 173.344 174.900 -1.303 0.000 0.964 33 G CA -0.693 43.809 45.100 -0.996 0.000 0.823 33 G HN 0.153 nan 8.290 nan 0.000 0.579 34 W N 2.662 123.571 121.300 -0.651 0.000 2.322 34 W HA 0.466 5.124 4.660 -0.003 0.000 0.328 34 W C -1.923 174.630 176.519 0.058 0.000 1.395 34 W CA -1.246 55.992 57.345 -0.178 0.000 1.267 34 W CB 0.310 29.810 29.460 0.066 0.000 1.259 34 W HN 0.017 nan 8.180 nan 0.000 0.560 35 P HA 0.013 nan 4.420 nan 0.000 0.274 35 P C 0.134 177.593 177.300 0.266 0.000 1.231 35 P CA -0.009 63.220 63.100 0.216 0.000 0.790 35 P CB 0.805 32.609 31.700 0.173 0.000 0.951 36 Q N -0.212 119.580 119.800 -0.014 0.000 2.378 36 Q HA 0.037 4.376 4.340 -0.003 0.000 0.205 36 Q C 0.443 176.442 176.000 -0.001 0.000 0.954 36 Q CA 0.935 56.608 55.803 -0.215 0.000 0.901 36 Q CB -0.089 28.369 28.738 -0.466 0.000 0.981 36 Q HN 0.623 nan 8.270 nan 0.000 0.483 37 T N -3.149 111.439 114.554 0.055 0.000 2.864 37 T HA 0.469 4.818 4.350 -0.003 0.000 0.299 37 T C -0.352 174.418 174.700 0.116 0.000 1.166 37 T CA -0.946 61.200 62.100 0.078 0.000 1.007 37 T CB 1.126 70.011 68.868 0.028 0.000 1.219 37 T HN -0.004 nan 8.240 nan 0.000 0.506 38 L N 2.233 123.524 121.223 0.113 0.000 2.578 38 L HA 0.099 4.437 4.340 -0.003 0.000 0.279 38 L C 0.741 177.667 176.870 0.093 0.000 1.227 38 L CA 0.403 55.316 54.840 0.121 0.000 0.900 38 L CB -0.636 41.479 42.059 0.093 0.000 1.144 38 L HN 0.974 nan 8.230 nan 0.000 0.496 39 N N 0.279 119.042 118.700 0.106 0.000 2.713 39 N HA -0.178 4.560 4.740 -0.003 0.000 0.251 39 N C 0.412 175.953 175.510 0.051 0.000 1.117 39 N CA 0.692 53.788 53.050 0.076 0.000 0.770 39 N CB -0.908 37.614 38.487 0.058 0.000 1.137 39 N HN 0.869 nan 8.380 nan 0.000 0.566 40 G N -0.023 108.810 108.800 0.055 0.000 2.588 40 G HA2 0.524 4.482 3.960 -0.003 0.000 0.281 40 G HA3 0.524 4.482 3.960 -0.003 0.000 0.281 40 G C -2.255 172.649 174.900 0.006 0.000 1.236 40 G CA -0.843 44.272 45.100 0.024 0.000 0.969 40 G HN -0.075 nan 8.290 nan 0.000 0.504 41 P HA 0.224 nan 4.420 nan 0.000 0.269 41 P C -0.495 176.770 177.300 -0.059 0.000 1.209 41 P CA 0.084 63.158 63.100 -0.043 0.000 0.776 41 P CB 1.255 32.923 31.700 -0.053 0.000 0.876 42 S N 1.738 117.378 115.700 -0.101 0.000 2.718 42 S HA 0.666 5.134 4.470 -0.003 0.000 0.294 42 S C -0.118 174.344 174.600 -0.230 0.000 1.157 42 S CA 0.364 58.446 58.200 -0.197 0.000 1.121 42 S CB -0.822 62.253 63.200 -0.210 0.000 1.015 42 S HN 0.863 nan 8.310 nan 0.000 0.479 43 G N 3.831 112.504 108.800 -0.211 0.000 2.352 43 G HA2 0.075 4.033 3.960 -0.003 0.000 0.324 43 G HA3 0.075 4.033 3.960 -0.003 0.000 0.324 43 G C -1.050 173.781 174.900 -0.114 0.000 1.249 43 G CA -0.130 44.824 45.100 -0.243 0.000 1.053 43 G HN 1.299 nan 8.290 nan 0.000 0.492 44 H N -0.426 118.544 119.070 -0.167 0.000 2.670 44 H HA 0.815 5.370 4.556 -0.002 0.000 0.361 44 H C -0.078 175.228 175.328 -0.036 0.000 1.169 44 H CA -0.746 55.283 56.048 -0.031 0.000 1.198 44 H CB 1.207 30.878 29.762 -0.151 0.000 1.700 44 H HN 0.513 nan 8.280 nan 0.000 0.542 45 E N 0.893 121.177 120.200 0.140 0.000 2.418 45 E HA 0.001 4.350 4.350 -0.003 0.000 0.261 45 E C -0.074 176.602 176.600 0.126 0.000 1.070 45 E CA -0.557 55.862 56.400 0.032 0.000 0.931 45 E CB 1.158 30.829 29.700 -0.048 0.000 0.954 45 E HN 0.491 nan 8.360 nan 0.000 0.439 46 L N 1.675 122.922 121.223 0.040 0.000 2.559 46 L HA 0.021 4.359 4.340 -0.003 0.000 0.274 46 L C 0.843 177.784 176.870 0.118 0.000 1.205 46 L CA 1.458 56.331 54.840 0.054 0.000 0.907 46 L CB -0.229 41.839 42.059 0.014 0.000 1.153 46 L HN 0.733 nan 8.230 nan 0.000 0.490 47 A N 3.000 125.912 122.820 0.154 0.000 2.861 47 A HA -0.158 4.160 4.320 -0.003 0.000 0.261 47 A C 0.883 178.573 177.584 0.176 0.000 1.351 47 A CA 0.941 53.068 52.037 0.149 0.000 0.904 47 A CB -2.482 16.571 19.000 0.088 0.000 1.076 47 A HN 1.834 nan 8.150 nan 0.000 0.729 48 A N -0.549 122.430 122.820 0.265 0.000 2.445 48 A HA 0.562 4.881 4.320 -0.003 0.000 0.242 48 A C 0.510 178.226 177.584 0.219 0.000 1.075 48 A CA 0.423 52.624 52.037 0.273 0.000 0.777 48 A CB 0.129 19.388 19.000 0.432 0.000 1.013 48 A HN 1.025 nan 8.150 nan 0.000 0.493 49 L N 1.159 122.444 121.223 0.102 0.000 2.375 49 L HA 0.374 4.712 4.340 -0.003 0.000 0.268 49 L C 0.186 176.952 176.870 -0.174 0.000 1.058 49 L CA -0.822 53.998 54.840 -0.033 0.000 0.803 49 L CB 1.048 43.067 42.059 -0.066 0.000 1.212 49 L HN 0.778 nan 8.230 nan 0.000 0.451 50 N N 2.101 120.561 118.700 -0.401 0.000 2.446 50 N HA 0.424 5.163 4.740 -0.003 0.000 0.265 50 N C -1.548 173.707 175.510 -0.424 0.000 0.975 50 N CA -0.378 52.264 53.050 -0.679 0.000 0.928 50 N CB 1.320 39.047 38.487 -1.267 0.000 1.160 50 N HN 0.368 nan 8.380 nan 0.000 0.495 51 L N 3.056 123.906 121.223 -0.621 0.000 2.401 51 L HA 0.481 4.819 4.340 -0.003 0.000 0.263 51 L C -0.534 175.721 176.870 -1.025 0.000 1.004 51 L CA -0.319 53.983 54.840 -0.896 0.000 0.881 51 L CB 1.014 42.548 42.059 -0.876 0.000 1.219 51 L HN 0.482 nan 8.230 nan 0.000 0.441 52 S N 2.899 117.570 115.700 -1.715 0.000 2.528 52 S HA 0.509 4.977 4.470 -0.003 0.000 0.277 52 S C 1.595 175.670 174.600 -0.875 0.000 1.297 52 S CA 0.155 57.548 58.200 -1.345 0.000 1.052 52 S CB 1.230 63.376 63.200 -1.758 0.000 0.917 52 S HN 0.857 nan 8.310 nan 0.000 0.492 53 A N 4.367 126.875 122.820 -0.520 0.000 1.948 53 A HA -0.116 4.202 4.320 -0.003 0.000 0.220 53 A C 2.383 179.825 177.584 -0.237 0.000 1.177 53 A CA 2.305 54.152 52.037 -0.316 0.000 0.636 53 A CB -1.400 17.462 19.000 -0.230 0.000 0.815 53 A HN 1.350 nan 8.150 nan 0.000 0.449 54 S N -1.821 113.727 115.700 -0.253 0.000 2.465 54 S HA -0.165 4.303 4.470 -0.003 0.000 0.241 54 S C 1.395 176.028 174.600 0.056 0.000 1.000 54 S CA 1.141 59.279 58.200 -0.103 0.000 0.964 54 S CB -0.584 62.573 63.200 -0.071 0.000 0.763 54 S HN 0.702 nan 8.310 nan 0.000 0.512 55 W N 1.094 122.303 121.300 -0.152 0.000 2.942 55 W HA 0.470 5.128 4.660 -0.003 0.000 0.263 55 W C 1.788 178.217 176.519 -0.150 0.000 1.296 55 W CA -1.201 56.051 57.345 -0.155 0.000 1.504 55 W CB -1.063 28.275 29.460 -0.203 0.000 1.096 55 W HN 0.320 nan 8.180 nan 0.000 0.639 56 L N 1.097 122.338 121.223 0.031 0.000 2.079 56 L HA -0.239 4.099 4.340 -0.003 0.000 0.210 56 L C 2.183 179.043 176.870 -0.017 0.000 1.081 56 L CA 1.995 56.816 54.840 -0.031 0.000 0.752 56 L CB -0.813 41.195 42.059 -0.084 0.000 0.896 56 L HN -0.049 nan 8.230 nan 0.000 0.433 57 D N -0.460 119.934 120.400 -0.010 0.000 2.378 57 D HA -0.154 4.484 4.640 -0.003 0.000 0.227 57 D C 1.307 177.604 176.300 -0.006 0.000 1.012 57 D CA 0.820 54.813 54.000 -0.012 0.000 0.905 57 D CB -0.097 40.694 40.800 -0.015 0.000 0.895 57 D HN 0.250 nan 8.370 nan 0.000 0.532 58 K N -0.817 119.585 120.400 0.004 0.000 2.387 58 K HA 0.306 4.625 4.320 -0.003 0.000 0.203 58 K C 0.076 176.664 176.600 -0.019 0.000 1.030 58 K CA -0.181 56.101 56.287 -0.009 0.000 1.099 58 K CB 0.675 33.165 32.500 -0.017 0.000 0.863 58 K HN 0.099 nan 8.250 nan 0.000 0.529 59 M N 1.485 121.076 119.600 -0.015 0.000 2.181 59 M HA 0.179 4.657 4.480 -0.003 0.000 0.323 59 M C -0.063 176.225 176.300 -0.020 0.000 1.004 59 M CA -0.643 54.643 55.300 -0.024 0.000 0.941 59 M CB 1.964 34.544 32.600 -0.035 0.000 1.579 59 M HN -0.001 nan 8.290 nan 0.000 0.427 60 S N 1.418 117.110 115.700 -0.014 0.000 2.617 60 S HA 0.247 4.716 4.470 -0.003 0.000 0.259 60 S C 0.975 175.574 174.600 -0.002 0.000 1.301 60 S CA -0.381 57.814 58.200 -0.009 0.000 0.984 60 S CB 0.789 63.986 63.200 -0.006 0.000 0.954 60 S HN 0.702 nan 8.310 nan 0.000 0.572 61 T N 0.882 115.436 114.554 -0.000 0.000 2.746 61 T HA -0.116 4.232 4.350 -0.003 0.000 0.267 61 T C 1.788 176.499 174.700 0.019 0.000 1.039 61 T CA 1.906 64.011 62.100 0.007 0.000 1.142 61 T CB -0.647 68.224 68.868 0.004 0.000 0.866 61 T HN 0.874 nan 8.240 nan 0.000 0.444 62 E N 1.501 121.710 120.200 0.015 0.000 2.058 62 E HA -0.197 4.151 4.350 -0.003 0.000 0.194 62 E C 2.184 178.805 176.600 0.035 0.000 0.997 62 E CA 1.608 58.020 56.400 0.020 0.000 0.801 62 E CB -0.300 29.405 29.700 0.010 0.000 0.746 62 E HN 0.528 nan 8.360 nan 0.000 0.450 63 Q N -0.579 119.239 119.800 0.030 0.000 2.050 63 Q HA -0.111 4.227 4.340 -0.003 0.000 0.202 63 Q C 2.217 178.275 176.000 0.097 0.000 0.980 63 Q CA 1.451 57.282 55.803 0.046 0.000 0.840 63 Q CB -0.240 28.507 28.738 0.016 0.000 0.898 63 Q HN 0.341 nan 8.270 nan 0.000 0.424 64 L N 1.151 122.416 121.223 0.069 0.000 2.056 64 L HA -0.159 4.179 4.340 -0.003 0.000 0.207 64 L C 1.569 178.549 176.870 0.185 0.000 1.078 64 L CA 1.694 56.595 54.840 0.102 0.000 0.749 64 L CB -0.597 41.472 42.059 0.018 0.000 0.901 64 L HN 0.148 nan 8.230 nan 0.000 0.433 65 N N 0.396 119.165 118.700 0.115 0.000 2.069 65 N HA -0.163 4.576 4.740 -0.003 0.000 0.191 65 N C 1.864 177.445 175.510 0.118 0.000 1.031 65 N CA 1.722 54.836 53.050 0.106 0.000 0.852 65 N CB -0.570 37.953 38.487 0.059 0.000 1.018 65 N HN 0.523 nan 8.380 nan 0.000 0.423 66 A N -0.005 122.879 122.820 0.107 0.000 1.908 66 A HA -0.174 4.145 4.320 -0.003 0.000 0.218 66 A C 2.204 179.861 177.584 0.122 0.000 1.181 66 A CA 1.405 53.490 52.037 0.080 0.000 0.627 66 A CB -1.179 17.854 19.000 0.054 0.000 0.818 66 A HN 0.558 nan 8.150 nan 0.000 0.445 67 W N 0.526 121.848 121.300 0.037 0.000 2.355 67 W HA -0.162 4.496 4.660 -0.004 0.000 0.309 67 W C 1.787 178.426 176.519 0.201 0.000 1.206 67 W CA 1.932 59.354 57.345 0.127 0.000 1.284 67 W CB -0.214 29.305 29.460 0.098 0.000 1.145 67 W HN 0.301 nan 8.180 nan 0.000 0.502 68 I N 0.840 121.633 120.570 0.372 0.000 2.208 68 I HA -0.362 3.807 4.170 -0.003 0.000 0.245 68 I C 2.373 178.491 176.117 0.002 0.000 1.097 68 I CA 1.719 63.126 61.300 0.177 0.000 1.363 68 I CB -0.570 37.554 38.000 0.207 0.000 1.051 68 I HN -0.031 nan 8.210 nan 0.000 0.413 69 K N 0.239 120.640 120.400 0.002 0.000 2.103 69 K HA -0.151 4.167 4.320 -0.003 0.000 0.204 69 K C 2.100 178.619 176.600 -0.134 0.000 1.052 69 K CA 1.079 57.336 56.287 -0.050 0.000 0.945 69 K CB -0.114 32.369 32.500 -0.029 0.000 0.722 69 K HN 0.401 nan 8.250 nan 0.000 0.443 70 Q N -0.279 119.396 119.800 -0.208 0.000 2.297 70 Q HA -0.080 4.258 4.340 -0.003 0.000 0.204 70 Q C 1.001 176.644 176.000 -0.596 0.000 0.962 70 Q CA 0.855 56.431 55.803 -0.379 0.000 0.879 70 Q CB 0.186 28.658 28.738 -0.443 0.000 0.947 70 Q HN 0.430 nan 8.270 nan 0.000 0.462 71 H N 0.301 119.124 119.070 -0.412 0.000 2.520 71 H HA 0.167 4.721 4.556 -0.003 0.000 0.284 71 H C -0.140 175.033 175.328 -0.258 0.000 1.037 71 H CA -0.097 55.698 56.048 -0.422 0.000 1.168 71 H CB 0.296 29.613 29.762 -0.742 0.000 1.497 71 H HN 0.299 nan 8.280 nan 0.000 0.547 72 N N 1.191 119.818 118.700 -0.122 0.000 2.716 72 N HA -0.194 4.545 4.740 -0.003 0.000 0.250 72 N C -0.393 175.090 175.510 -0.045 0.000 1.033 72 N CA 0.324 53.330 53.050 -0.074 0.000 0.727 72 N CB -1.480 36.965 38.487 -0.070 0.000 0.950 72 N HN 0.412 nan 8.380 nan 0.000 0.541 73 L N 0.454 121.654 121.223 -0.037 0.000 2.361 73 L HA 0.187 4.526 4.340 -0.003 0.000 0.278 73 L C 0.784 177.655 176.870 0.002 0.000 1.113 73 L CA -0.091 54.745 54.840 -0.008 0.000 0.849 73 L CB 0.396 42.468 42.059 0.021 0.000 1.155 73 L HN -0.149 nan 8.230 nan 0.000 0.452 74 K N 1.558 121.959 120.400 0.002 0.000 2.174 74 K HA 0.213 4.532 4.320 -0.003 0.000 0.275 74 K C 1.213 177.824 176.600 0.020 0.000 1.015 74 K CA -0.269 56.022 56.287 0.006 0.000 0.933 74 K CB 1.133 33.634 32.500 0.001 0.000 1.025 74 K HN 0.425 nan 8.250 nan 0.000 0.463 75 T N 1.110 115.678 114.554 0.024 0.000 2.649 75 T HA -0.172 4.176 4.350 -0.003 0.000 0.268 75 T C 0.497 175.223 174.700 0.044 0.000 1.036 75 T CA 1.881 64.001 62.100 0.033 0.000 1.157 75 T CB -0.152 68.732 68.868 0.027 0.000 0.861 75 T HN 0.556 nan 8.240 nan 0.000 0.445 76 D N 0.672 121.097 120.400 0.041 0.000 2.363 76 D HA 0.388 5.026 4.640 -0.003 0.000 0.214 76 D C 0.366 176.697 176.300 0.052 0.000 1.093 76 D CA -0.049 53.989 54.000 0.062 0.000 0.837 76 D CB 0.050 40.882 40.800 0.053 0.000 0.948 76 D HN 0.389 nan 8.370 nan 0.000 0.507 77 A N 1.892 124.721 122.820 0.015 0.000 2.354 77 A HA 0.480 4.799 4.320 -0.003 0.000 0.269 77 A C -2.353 175.183 177.584 -0.080 0.000 1.109 77 A CA -1.141 50.874 52.037 -0.036 0.000 0.800 77 A CB 0.262 19.245 19.000 -0.029 0.000 1.045 77 A HN -0.137 nan 8.150 nan 0.000 0.489 78 P HA 0.262 nan 4.420 nan 0.000 0.268 78 P C -0.580 176.645 177.300 -0.125 0.000 1.204 78 P CA 0.081 62.941 63.100 -0.400 0.000 0.768 78 P CB 0.679 31.965 31.700 -0.689 0.000 0.842 79 V N 0.003 119.907 119.914 -0.017 0.000 2.604 79 V HA 0.897 5.016 4.120 -0.003 0.000 0.305 79 V C -0.555 175.572 176.094 0.055 0.000 1.043 79 V CA -1.362 60.955 62.300 0.028 0.000 0.888 79 V CB 1.635 33.490 31.823 0.053 0.000 0.995 79 V HN 0.580 nan 8.190 nan 0.000 0.429 80 A N 5.881 128.738 122.820 0.061 0.000 2.304 80 A HA 0.866 5.184 4.320 -0.003 0.000 0.314 80 A C -0.572 177.077 177.584 0.110 0.000 1.187 80 A CA -0.703 51.385 52.037 0.085 0.000 0.810 80 A CB 0.863 19.912 19.000 0.082 0.000 1.183 80 A HN 0.973 nan 8.150 nan 0.000 0.487 81 L N 2.418 123.690 121.223 0.082 0.000 2.360 81 L HA 0.733 5.072 4.340 -0.003 0.000 0.271 81 L C -0.304 176.645 176.870 0.132 0.000 1.057 81 L CA -0.850 54.009 54.840 0.032 0.000 0.803 81 L CB 1.225 43.267 42.059 -0.028 0.000 1.207 81 L HN 0.868 nan 8.230 nan 0.000 0.445 82 Y N -0.436 119.850 120.300 -0.025 0.000 2.625 82 Y HA 0.917 5.466 4.550 -0.003 0.000 0.338 82 Y C -0.111 175.762 175.900 -0.044 0.000 1.123 82 Y CA -0.483 57.601 58.100 -0.027 0.000 1.046 82 Y CB 1.718 40.171 38.460 -0.011 0.000 1.299 82 Y HN 0.798 nan 8.280 nan 0.000 0.464 83 G N 1.516 110.385 108.800 0.115 0.000 2.293 83 G HA2 0.110 4.068 3.960 -0.003 0.000 0.282 83 G HA3 0.110 4.068 3.960 -0.003 0.000 0.282 83 G C -1.773 173.117 174.900 -0.016 0.000 1.299 83 G CA -0.727 44.376 45.100 0.005 0.000 1.018 83 G HN 1.368 nan 8.290 nan 0.000 0.478 84 N N 0.368 119.035 118.700 -0.055 0.000 2.482 84 N HA 0.338 5.077 4.740 -0.003 0.000 0.260 84 N C 0.691 176.170 175.510 -0.051 0.000 1.236 84 N CA 0.639 53.658 53.050 -0.051 0.000 0.938 84 N CB 0.865 39.315 38.487 -0.062 0.000 1.128 84 N HN 0.397 nan 8.380 nan 0.000 0.448 85 D N 0.594 120.970 120.400 -0.040 0.000 2.116 85 D HA -0.233 4.405 4.640 -0.003 0.000 0.193 85 D C 1.349 177.620 176.300 -0.048 0.000 0.998 85 D CA 1.557 55.534 54.000 -0.037 0.000 0.836 85 D CB -0.150 40.632 40.800 -0.031 0.000 0.951 85 D HN 0.784 nan 8.370 nan 0.000 0.449 86 K N 0.433 120.802 120.400 -0.052 0.000 2.057 86 K HA -0.157 4.161 4.320 -0.003 0.000 0.207 86 K C 1.385 177.940 176.600 -0.075 0.000 1.049 86 K CA 1.469 57.722 56.287 -0.057 0.000 0.931 86 K CB 0.155 32.623 32.500 -0.053 0.000 0.714 86 K HN -0.065 nan 8.250 nan 0.000 0.440 87 D N 0.096 120.443 120.400 -0.090 0.000 2.144 87 D HA -0.114 4.525 4.640 -0.003 0.000 0.200 87 D C 1.914 178.135 176.300 -0.131 0.000 0.978 87 D CA 0.806 54.732 54.000 -0.124 0.000 0.833 87 D CB -0.082 40.629 40.800 -0.148 0.000 0.961 87 D HN 0.029 nan 8.370 nan 0.000 0.470 88 V N 0.925 120.776 119.914 -0.104 0.000 2.427 88 V HA -0.227 3.892 4.120 -0.003 0.000 0.248 88 V C 2.040 178.086 176.094 -0.079 0.000 1.051 88 V CA 1.874 64.118 62.300 -0.094 0.000 1.048 88 V CB -0.362 31.426 31.823 -0.057 0.000 0.666 88 V HN 0.118 nan 8.190 nan 0.000 0.456 89 D N -0.106 120.253 120.400 -0.068 0.000 2.149 89 D HA -0.089 4.549 4.640 -0.003 0.000 0.201 89 D C 2.105 178.366 176.300 -0.066 0.000 0.972 89 D CA 1.225 55.191 54.000 -0.056 0.000 0.835 89 D CB -0.077 40.695 40.800 -0.047 0.000 0.966 89 D HN 0.368 nan 8.370 nan 0.000 0.476 90 A N -0.143 122.628 122.820 -0.081 0.000 1.902 90 A HA -0.091 4.228 4.320 -0.003 0.000 0.217 90 A C 2.437 179.958 177.584 -0.104 0.000 1.181 90 A CA 1.419 53.403 52.037 -0.088 0.000 0.623 90 A CB -0.835 18.107 19.000 -0.098 0.000 0.818 90 A HN 0.215 nan 8.150 nan 0.000 0.443 91 V N 0.567 120.403 119.914 -0.131 0.000 2.295 91 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 91 V C 2.570 178.602 176.094 -0.102 0.000 1.049 91 V CA 2.339 64.549 62.300 -0.150 0.000 1.024 91 V CB -0.660 31.043 31.823 -0.200 0.000 0.648 91 V HN 0.687 nan 8.190 nan 0.000 0.447 92 K N -0.082 120.272 120.400 -0.078 0.000 2.044 92 K HA -0.253 4.066 4.320 -0.003 0.000 0.210 92 K C 2.135 178.710 176.600 -0.041 0.000 1.049 92 K CA 2.347 58.606 56.287 -0.048 0.000 0.927 92 K CB -0.440 32.038 32.500 -0.037 0.000 0.713 92 K HN 0.519 nan 8.250 nan 0.000 0.443 93 T N 1.283 115.809 114.554 -0.047 0.000 2.746 93 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 93 T C 1.917 176.594 174.700 -0.038 0.000 1.039 93 T CA 0.978 63.054 62.100 -0.039 0.000 1.142 93 T CB -0.108 68.736 68.868 -0.041 0.000 0.866 93 T HN 0.237 nan 8.240 nan 0.000 0.444 94 R N 0.810 121.278 120.500 -0.053 0.000 2.075 94 R HA 0.112 4.450 4.340 -0.003 0.000 0.232 94 R C 2.473 178.753 176.300 -0.034 0.000 1.126 94 R CA 0.875 56.945 56.100 -0.049 0.000 0.963 94 R CB -0.977 29.278 30.300 -0.074 0.000 0.858 94 R HN 0.417 nan 8.270 nan 0.000 0.435 95 L N 0.737 121.938 121.223 -0.036 0.000 2.141 95 L HA -0.166 4.172 4.340 -0.003 0.000 0.209 95 L C 2.557 179.430 176.870 0.006 0.000 1.094 95 L CA 1.191 56.027 54.840 -0.006 0.000 0.763 95 L CB -0.380 41.679 42.059 0.000 0.000 0.908 95 L HN 0.204 nan 8.230 nan 0.000 0.437 96 Q N 0.213 120.011 119.800 -0.003 0.000 2.050 96 Q HA -0.240 4.099 4.340 -0.003 0.000 0.202 96 Q C 2.176 178.176 176.000 0.001 0.000 0.980 96 Q CA 1.610 57.413 55.803 -0.000 0.000 0.840 96 Q CB -0.062 28.671 28.738 -0.008 0.000 0.898 96 Q HN 0.436 nan 8.270 nan 0.000 0.424 97 K N 0.191 120.588 120.400 -0.005 0.000 2.209 97 K HA -0.070 4.248 4.320 -0.003 0.000 0.204 97 K C 1.820 178.423 176.600 0.004 0.000 1.048 97 K CA 1.041 57.325 56.287 -0.004 0.000 0.940 97 K CB -0.035 32.459 32.500 -0.010 0.000 0.729 97 K HN 0.124 nan 8.250 nan 0.000 0.451 98 A N 0.330 123.156 122.820 0.011 0.000 2.206 98 A HA 0.151 4.469 4.320 -0.003 0.000 0.211 98 A C 1.448 179.048 177.584 0.027 0.000 1.158 98 A CA 0.960 53.011 52.037 0.024 0.000 0.761 98 A CB -0.291 18.733 19.000 0.039 0.000 0.801 98 A HN 0.413 nan 8.150 nan 0.000 0.473 99 G N -2.001 106.813 108.800 0.022 0.000 2.148 99 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.203 99 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.203 99 G C -0.143 174.775 174.900 0.030 0.000 0.993 99 G CA -0.008 45.106 45.100 0.022 0.000 0.661 99 G HN 0.320 nan 8.290 nan 0.000 0.518 100 L N 1.355 122.601 121.223 0.038 0.000 2.416 100 L HA 0.541 4.879 4.340 -0.003 0.000 0.272 100 L C 1.829 178.727 176.870 0.046 0.000 1.161 100 L CA 1.410 56.279 54.840 0.049 0.000 0.845 100 L CB 1.403 43.497 42.059 0.059 0.000 1.119 100 L HN 0.395 nan 8.230 nan 0.000 0.464 101 T N -2.503 112.087 114.554 0.060 0.000 3.044 101 T HA 0.095 4.444 4.350 -0.003 0.000 0.260 101 T C 0.419 175.162 174.700 0.071 0.000 1.019 101 T CA 0.109 62.239 62.100 0.049 0.000 0.921 101 T CB -0.155 68.737 68.868 0.040 0.000 1.053 101 T HN 0.470 nan 8.240 nan 0.000 0.533 102 H N 0.878 119.953 119.070 0.009 0.000 2.448 102 H HA 0.533 5.088 4.556 -0.002 0.000 0.237 102 H C -1.404 173.930 175.328 0.011 0.000 1.391 102 H CA -1.411 54.642 56.048 0.009 0.000 1.477 102 H CB -0.401 29.366 29.762 0.010 0.000 1.520 102 H HN 0.370 nan 8.280 nan 0.000 0.502 103 I N 2.682 123.356 120.570 0.174 0.000 2.330 103 I HA 0.270 4.438 4.170 -0.003 0.000 0.289 103 I C 0.091 176.275 176.117 0.112 0.000 1.001 103 I CA -0.195 61.184 61.300 0.131 0.000 1.193 103 I CB 1.500 39.533 38.000 0.055 0.000 1.345 103 I HN 0.276 nan 8.210 nan 0.000 0.461 104 S N 5.489 121.270 115.700 0.135 0.000 2.709 104 S HA 0.606 5.075 4.470 -0.003 0.000 0.302 104 S C -0.541 174.101 174.600 0.070 0.000 1.127 104 S CA -0.633 57.627 58.200 0.101 0.000 0.905 104 S CB 2.282 65.572 63.200 0.149 0.000 1.151 104 S HN 0.444 nan 8.310 nan 0.000 0.510 105 I N 1.649 122.252 120.570 0.055 0.000 2.472 105 I HA 0.328 4.497 4.170 -0.003 0.000 0.290 105 I C -0.794 175.362 176.117 0.064 0.000 1.016 105 I CA -0.671 60.662 61.300 0.056 0.000 1.348 105 I CB 0.765 38.787 38.000 0.038 0.000 1.417 105 I HN 0.432 nan 8.210 nan 0.000 0.521 106 L N 7.313 128.588 121.223 0.086 0.000 2.334 106 L HA 0.219 4.557 4.340 -0.003 0.000 0.286 106 L C 1.280 178.160 176.870 0.017 0.000 1.108 106 L CA 0.515 55.390 54.840 0.059 0.000 0.875 106 L CB 0.247 42.360 42.059 0.091 0.000 1.246 106 L HN 0.791 nan 8.230 nan 0.000 0.439 107 S N 1.335 117.039 115.700 0.006 0.000 2.447 107 S HA -0.100 4.369 4.470 -0.003 0.000 0.233 107 S C 0.955 175.539 174.600 -0.027 0.000 1.006 107 S CA 0.831 59.028 58.200 -0.004 0.000 0.957 107 S CB -0.323 62.877 63.200 -0.001 0.000 0.773 107 S HN 0.761 nan 8.310 nan 0.000 0.507 108 D N 1.173 121.545 120.400 -0.047 0.000 2.440 108 D HA 0.382 5.021 4.640 -0.003 0.000 0.216 108 D C 0.424 176.655 176.300 -0.115 0.000 1.150 108 D CA -0.117 53.844 54.000 -0.066 0.000 0.832 108 D CB -0.252 40.514 40.800 -0.056 0.000 0.992 108 D HN 0.442 nan 8.370 nan 0.000 0.502 109 A N 1.014 123.739 122.820 -0.158 0.000 2.565 109 A HA 0.236 4.554 4.320 -0.003 0.000 0.237 109 A C 1.490 178.912 177.584 -0.269 0.000 1.053 109 A CA 0.162 52.000 52.037 -0.332 0.000 0.755 109 A CB -0.333 18.390 19.000 -0.462 0.000 0.980 109 A HN 0.517 nan 8.150 nan 0.000 0.506 110 L N 0.972 122.014 121.223 -0.302 0.000 4.988 110 L HA -0.326 4.012 4.340 -0.003 0.000 0.439 110 L C 1.906 178.706 176.870 -0.116 0.000 1.080 110 L CA 1.031 55.763 54.840 -0.180 0.000 1.018 110 L CB -2.479 39.506 42.059 -0.124 0.000 1.945 110 L HN 0.980 nan 8.230 nan 0.000 0.782 111 S N -1.617 114.017 115.700 -0.110 0.000 2.527 111 S HA 0.029 4.498 4.470 -0.003 0.000 0.222 111 S C 0.788 175.348 174.600 -0.067 0.000 0.985 111 S CA 0.393 58.548 58.200 -0.076 0.000 0.921 111 S CB 0.230 63.390 63.200 -0.066 0.000 0.772 111 S HN 0.443 nan 8.310 nan 0.000 0.529 112 E N 1.732 121.884 120.200 -0.079 0.000 2.593 112 E HA 0.308 4.656 4.350 -0.003 0.000 0.232 112 E C -2.357 174.199 176.600 -0.074 0.000 1.026 112 E CA -2.144 54.216 56.400 -0.067 0.000 0.772 112 E CB 1.529 31.191 29.700 -0.064 0.000 1.310 112 E HN 0.203 nan 8.360 nan 0.000 0.413 113 P HA -0.169 nan 4.420 nan 0.000 0.219 113 P C 1.467 178.725 177.300 -0.069 0.000 1.146 113 P CA 1.165 64.224 63.100 -0.068 0.000 0.808 113 P CB 0.292 31.962 31.700 -0.051 0.000 0.779 114 S N 0.214 115.880 115.700 -0.057 0.000 2.481 114 S HA -0.133 4.335 4.470 -0.003 0.000 0.231 114 S C 1.730 176.292 174.600 -0.063 0.000 0.996 114 S CA 0.414 58.582 58.200 -0.052 0.000 0.942 114 S CB -0.899 62.278 63.200 -0.039 0.000 0.768 114 S HN 0.302 nan 8.310 nan 0.000 0.520 115 R N 0.437 120.894 120.500 -0.073 0.000 2.317 115 R HA 0.417 4.756 4.340 -0.003 0.000 0.208 115 R C 0.236 176.474 176.300 -0.104 0.000 0.914 115 R CA -0.237 55.817 56.100 -0.077 0.000 1.060 115 R CB -0.434 29.825 30.300 -0.068 0.000 1.015 115 R HN 0.317 nan 8.270 nan 0.000 0.498 116 L N 1.916 123.062 121.223 -0.127 0.000 2.439 116 L HA 0.203 4.542 4.340 -0.003 0.000 0.261 116 L C 0.187 176.910 176.870 -0.245 0.000 1.153 116 L CA -0.662 54.065 54.840 -0.187 0.000 0.808 116 L CB 0.987 42.938 42.059 -0.180 0.000 1.126 116 L HN 0.158 nan 8.230 nan 0.000 0.460 117 Q N 2.740 122.286 119.800 -0.424 0.000 2.309 117 Q HA 0.524 4.863 4.340 -0.003 0.000 0.264 117 Q C -1.041 174.558 176.000 -0.667 0.000 1.008 117 Q CA -0.706 54.802 55.803 -0.491 0.000 0.853 117 Q CB 2.613 31.068 28.738 -0.471 0.000 1.314 117 Q HN 0.553 nan 8.270 nan 0.000 0.448 118 K N 0.050 120.240 120.400 -0.351 0.000 2.533 118 K HA 0.496 4.814 4.320 -0.003 0.000 0.272 118 K C -0.773 175.793 176.600 -0.056 0.000 0.985 118 K CA -0.941 55.204 56.287 -0.237 0.000 0.876 118 K CB 1.129 33.503 32.500 -0.211 0.000 1.452 118 K HN 0.406 nan 8.250 nan 0.000 0.439 119 L N 2.492 123.737 121.223 0.037 0.000 2.559 119 L HA 0.017 4.356 4.340 -0.003 0.000 0.274 119 L C -1.503 175.401 176.870 0.057 0.000 1.205 119 L CA -1.273 53.625 54.840 0.096 0.000 0.907 119 L CB 0.425 42.576 42.059 0.153 0.000 1.153 119 L HN 0.597 nan 8.230 nan 0.000 0.490 120 P HA -0.198 nan 4.420 nan 0.000 0.218 120 P C 0.232 177.178 177.300 -0.591 0.000 1.154 120 P CA 1.661 64.599 63.100 -0.271 0.000 0.872 120 P CB 0.092 31.659 31.700 -0.222 0.000 0.790 121 H N -2.507 116.534 119.070 -0.048 0.000 2.471 121 H HA 0.154 4.709 4.556 -0.003 0.000 0.234 121 H C 0.866 176.023 175.328 -0.285 0.000 1.388 121 H CA -0.496 55.419 56.048 -0.221 0.000 1.198 121 H CB -0.385 29.298 29.762 -0.132 0.000 1.714 121 H HN 0.202 nan 8.280 nan 0.000 0.536 122 F N 1.721 121.572 119.950 -0.165 0.000 2.250 122 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 122 F C 2.110 177.689 175.800 -0.369 0.000 1.077 122 F CA 0.982 58.831 58.000 -0.252 0.000 1.348 122 F CB -0.038 38.709 39.000 -0.422 0.000 1.040 122 F HN 0.138 nan 8.300 nan 0.000 0.509 123 E N 1.547 120.953 120.200 -1.322 0.000 2.409 123 E HA -0.227 4.121 4.350 -0.003 0.000 0.198 123 E C 1.528 178.011 176.600 -0.194 0.000 1.024 123 E CA 1.059 56.868 56.400 -0.984 0.000 0.861 123 E CB -0.872 28.214 29.700 -1.023 0.000 0.788 123 E HN 0.703 nan 8.360 nan 0.000 0.521 124 Q N 0.193 119.917 119.800 -0.127 0.000 2.364 124 Q HA 0.124 4.463 4.340 -0.003 0.000 0.207 124 Q C 0.403 176.468 176.000 0.108 0.000 0.970 124 Q CA 0.523 56.335 55.803 0.015 0.000 0.888 124 Q CB 0.127 28.878 28.738 0.022 0.000 0.951 124 Q HN 0.253 nan 8.270 nan 0.000 0.469 125 L N 1.582 122.927 121.223 0.203 0.000 2.356 125 L HA 0.302 4.641 4.340 -0.003 0.000 0.264 125 L C -0.235 176.852 176.870 0.363 0.000 1.029 125 L CA -0.869 54.127 54.840 0.259 0.000 0.897 125 L CB 0.983 43.200 42.059 0.264 0.000 1.256 125 L HN -0.078 nan 8.230 nan 0.000 0.444 126 V N 0.353 120.347 119.914 0.132 0.000 3.295 126 V HA 0.587 4.706 4.120 -0.003 0.000 0.308 126 V C -0.513 175.548 176.094 -0.056 0.000 1.068 126 V CA -0.309 61.887 62.300 -0.174 0.000 1.062 126 V CB 1.423 32.907 31.823 -0.564 0.000 1.162 126 V HN 0.555 nan 8.190 nan 0.000 0.456 127 Y N -1.493 118.578 120.300 -0.382 0.000 2.634 127 Y HA 0.787 5.335 4.550 -0.002 0.000 0.340 127 Y C -2.739 173.133 175.900 -0.046 0.000 1.058 127 Y CA -2.785 55.188 58.100 -0.212 0.000 1.081 127 Y CB 0.682 38.931 38.460 -0.352 0.000 1.295 127 Y HN 0.340 nan 8.280 nan 0.000 0.487 128 P HA -0.145 nan 4.420 nan 0.000 0.215 128 P C 1.340 178.546 177.300 -0.156 0.000 1.157 128 P CA 2.041 65.150 63.100 0.014 0.000 0.863 128 P CB 0.298 31.934 31.700 -0.107 0.000 0.787 129 Q N -1.235 118.439 119.800 -0.210 0.000 2.135 129 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 129 Q C 1.958 177.804 176.000 -0.256 0.000 0.981 129 Q CA 1.713 57.416 55.803 -0.167 0.000 0.856 129 Q CB -1.206 27.554 28.738 0.036 0.000 0.902 129 Q HN 0.242 nan 8.270 nan 0.000 0.425 130 W N -0.389 120.347 121.300 -0.940 0.000 2.335 130 W HA -0.236 4.422 4.660 -0.003 0.000 0.311 130 W C 1.622 177.889 176.519 -0.420 0.000 1.213 130 W CA 1.594 58.465 57.345 -0.790 0.000 1.274 130 W CB -0.379 28.301 29.460 -1.300 0.000 1.148 130 W HN 0.339 nan 8.180 nan 0.000 0.498 131 L N 0.083 121.306 121.223 -0.001 0.000 2.109 131 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 131 L C 2.496 179.372 176.870 0.010 0.000 1.086 131 L CA 2.515 57.360 54.840 0.007 0.000 0.760 131 L CB -1.485 40.757 42.059 0.306 0.000 0.910 131 L HN 0.130 nan 8.230 nan 0.000 0.437 132 H N -0.211 118.898 119.070 0.065 0.000 2.319 132 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 132 H C 1.768 177.044 175.328 -0.086 0.000 1.092 132 H CA 2.272 58.353 56.048 0.056 0.000 1.302 132 H CB -0.125 29.570 29.762 -0.112 0.000 1.373 132 H HN 0.368 nan 8.280 nan 0.000 0.497 133 D N -0.132 120.113 120.400 -0.259 0.000 2.097 133 D HA -0.138 4.501 4.640 -0.003 0.000 0.195 133 D C 2.426 178.490 176.300 -0.394 0.000 0.989 133 D CA 0.988 54.782 54.000 -0.342 0.000 0.827 133 D CB -0.659 39.979 40.800 -0.270 0.000 0.966 133 D HN 0.303 nan 8.370 nan 0.000 0.456 134 L N 1.056 121.919 121.223 -0.601 0.000 1.978 134 L HA -0.283 4.056 4.340 -0.003 0.000 0.218 134 L C 2.162 178.821 176.870 -0.351 0.000 1.075 134 L CA 1.924 56.343 54.840 -0.702 0.000 0.767 134 L CB -0.595 40.703 42.059 -1.269 0.000 0.890 134 L HN 0.022 nan 8.230 nan 0.000 0.434 135 Q N -1.296 118.369 119.800 -0.225 0.000 2.181 135 Q HA -0.216 4.122 4.340 -0.003 0.000 0.205 135 Q C 1.891 177.924 176.000 0.054 0.000 0.980 135 Q CA 1.474 57.347 55.803 0.117 0.000 0.862 135 Q CB -0.122 28.719 28.738 0.173 0.000 0.905 135 Q HN 0.562 nan 8.270 nan 0.000 0.429 136 Q N -1.087 118.638 119.800 -0.125 0.000 2.444 136 Q HA 0.062 4.400 4.340 -0.003 0.000 0.206 136 Q C 0.923 176.880 176.000 -0.072 0.000 0.948 136 Q CA 0.858 56.580 55.803 -0.135 0.000 0.946 136 Q CB 0.839 29.403 28.738 -0.290 0.000 1.027 136 Q HN 0.552 nan 8.270 nan 0.000 0.513 137 G N 1.188 109.964 108.800 -0.040 0.000 2.143 137 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.249 137 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.249 137 G C 0.054 174.927 174.900 -0.046 0.000 0.981 137 G CA 0.149 45.244 45.100 -0.008 0.000 0.665 137 G HN 0.271 nan 8.290 nan 0.000 0.528 138 K N 0.382 120.723 120.400 -0.099 0.000 2.168 138 K HA 0.352 4.671 4.320 -0.003 0.000 0.258 138 K C 0.533 177.074 176.600 -0.098 0.000 1.010 138 K CA -0.513 55.718 56.287 -0.092 0.000 0.929 138 K CB 0.999 33.431 32.500 -0.114 0.000 0.998 138 K HN 0.359 nan 8.250 nan 0.000 0.479 139 E N 1.726 121.894 120.200 -0.053 0.000 2.376 139 E HA 0.077 4.425 4.350 -0.003 0.000 0.266 139 E C -0.766 175.809 176.600 -0.041 0.000 1.009 139 E CA -0.401 55.980 56.400 -0.031 0.000 0.902 139 E CB 0.656 30.362 29.700 0.010 0.000 0.972 139 E HN 0.357 nan 8.360 nan 0.000 0.439 140 V N 0.805 120.699 119.914 -0.034 0.000 3.040 140 V HA 0.476 4.594 4.120 -0.003 0.000 0.312 140 V C -0.018 176.225 176.094 0.247 0.000 1.115 140 V CA -1.021 61.290 62.300 0.018 0.000 0.998 140 V CB 1.688 33.283 31.823 -0.381 0.000 1.042 140 V HN 0.602 nan 8.190 nan 0.000 0.433 141 T N 2.261 117.107 114.554 0.486 0.000 2.932 141 T HA 0.468 4.816 4.350 -0.003 0.000 0.312 141 T C 0.964 176.080 174.700 0.693 0.000 1.071 141 T CA 0.924 63.374 62.100 0.584 0.000 1.128 141 T CB 0.690 70.001 68.868 0.738 0.000 0.984 141 T HN 2.453 nan 8.240 nan 0.000 0.549 142 A N 1.794 124.861 122.820 0.412 0.000 2.687 142 A HA -0.195 4.124 4.320 -0.003 0.000 0.299 142 A C 0.587 178.422 177.584 0.417 0.000 1.497 142 A CA 1.130 53.353 52.037 0.309 0.000 0.751 142 A CB -1.728 17.364 19.000 0.154 0.000 1.048 142 A HN 0.807 nan 8.150 nan 0.000 0.464 143 K N -0.122 120.466 120.400 0.314 0.000 2.414 143 K HA 0.332 4.651 4.320 -0.003 0.000 0.272 143 K C -2.134 174.582 176.600 0.194 0.000 0.993 143 K CA -1.215 55.207 56.287 0.225 0.000 0.964 143 K CB 0.275 32.835 32.500 0.099 0.000 0.925 143 K HN 0.252 nan 8.250 nan 0.000 0.487 144 P HA -0.060 nan 4.420 nan 0.000 0.262 144 P C -0.571 176.822 177.300 0.156 0.000 1.182 144 P CA 0.206 63.412 63.100 0.176 0.000 0.761 144 P CB 0.870 32.694 31.700 0.206 0.000 0.795 145 A N 2.946 125.841 122.820 0.125 0.000 2.225 145 A HA 0.220 4.539 4.320 -0.003 0.000 0.215 145 A C 1.235 178.872 177.584 0.089 0.000 1.164 145 A CA 1.851 53.943 52.037 0.092 0.000 0.710 145 A CB -0.716 18.321 19.000 0.061 0.000 0.780 145 A HN 0.663 nan 8.150 nan 0.000 0.473 146 G N -1.638 107.236 108.800 0.124 0.000 2.795 146 G HA2 0.388 4.346 3.960 -0.003 0.000 0.127 146 G HA3 0.388 4.346 3.960 -0.003 0.000 0.127 146 G C -1.677 173.316 174.900 0.156 0.000 1.203 146 G CA -0.176 44.985 45.100 0.102 0.000 1.145 146 G HN 0.032 nan 8.290 nan 0.000 0.580 147 D N 0.780 121.229 120.400 0.083 0.000 2.344 147 D HA 0.487 5.126 4.640 -0.003 0.000 0.244 147 D C -0.198 176.195 176.300 0.156 0.000 1.134 147 D CA 0.415 54.430 54.000 0.025 0.000 0.930 147 D CB 0.775 41.548 40.800 -0.045 0.000 1.175 147 D HN 0.522 nan 8.370 nan 0.000 0.437 148 W N -0.606 120.717 121.300 0.039 0.000 3.167 148 W HA 0.517 5.175 4.660 -0.002 0.000 0.324 148 W C -1.116 175.443 176.519 0.067 0.000 1.230 148 W CA -0.920 56.462 57.345 0.063 0.000 1.184 148 W CB 1.097 30.606 29.460 0.082 0.000 1.414 148 W HN -0.045 nan 8.180 nan 0.000 0.551 149 K N 1.916 122.536 120.400 0.367 0.000 2.422 149 K HA 0.589 4.908 4.320 -0.003 0.000 0.251 149 K C -1.080 175.749 176.600 0.381 0.000 0.933 149 K CA -1.056 55.386 56.287 0.260 0.000 0.798 149 K CB 3.173 35.761 32.500 0.146 0.000 1.238 149 K HN 0.391 nan 8.250 nan 0.000 0.428 150 V N 4.029 124.162 119.914 0.365 0.000 2.459 150 V HA 0.580 4.698 4.120 -0.003 0.000 0.295 150 V C -0.109 176.133 176.094 0.247 0.000 1.029 150 V CA -0.783 61.720 62.300 0.339 0.000 0.874 150 V CB 1.440 33.487 31.823 0.373 0.000 0.985 150 V HN 0.593 nan 8.190 nan 0.000 0.438 151 I N 3.261 123.947 120.570 0.193 0.000 2.548 151 I HA 0.379 4.548 4.170 -0.003 0.000 0.287 151 I C -0.339 175.664 176.117 -0.189 0.000 1.103 151 I CA -0.425 60.886 61.300 0.018 0.000 1.049 151 I CB 2.312 40.264 38.000 -0.080 0.000 1.232 151 I HN 0.626 nan 8.210 nan 0.000 0.429 152 E N 4.728 124.705 120.200 -0.373 0.000 2.289 152 E HA 0.610 4.958 4.350 -0.003 0.000 0.278 152 E C -0.726 175.467 176.600 -0.678 0.000 1.032 152 E CA -0.384 55.530 56.400 -0.810 0.000 0.854 152 E CB 1.298 30.647 29.700 -0.584 0.000 1.046 152 E HN 0.710 nan 8.360 nan 0.000 0.409 153 A N 3.184 125.635 122.820 -0.616 0.000 2.331 153 A HA 0.817 5.136 4.320 -0.003 0.000 0.320 153 A C -1.027 176.292 177.584 -0.441 0.000 1.138 153 A CA -0.034 51.636 52.037 -0.612 0.000 0.790 153 A CB 1.563 20.290 19.000 -0.455 0.000 1.206 153 A HN 0.682 nan 8.150 nan 0.000 0.470 154 A N 0.858 123.418 122.820 -0.433 0.000 2.599 154 A HA 0.629 4.947 4.320 -0.003 0.000 0.290 154 A C -1.429 176.206 177.584 0.085 0.000 1.101 154 A CA -0.551 51.463 52.037 -0.037 0.000 0.674 154 A CB 0.238 19.331 19.000 0.154 0.000 1.277 154 A HN 1.619 nan 8.150 nan 0.000 0.419 155 W N 1.606 122.994 121.300 0.147 0.000 2.253 155 W HA 0.460 5.119 4.660 -0.002 0.000 0.322 155 W C 0.768 177.367 176.519 0.133 0.000 1.342 155 W CA 2.067 59.504 57.345 0.154 0.000 1.218 155 W CB 0.190 29.738 29.460 0.147 0.000 1.205 155 W HN 2.186 nan 8.180 nan 0.000 0.551 156 G N 2.931 111.129 108.800 -1.004 0.000 2.693 156 G HA2 0.145 4.104 3.960 -0.003 0.000 0.226 156 G HA3 0.145 4.104 3.960 -0.003 0.000 0.226 156 G C -0.254 174.446 174.900 -0.334 0.000 1.354 156 G CA -0.469 44.006 45.100 -1.043 0.000 0.873 156 G HN 1.453 nan 8.290 nan 0.000 0.562 157 A N 0.838 123.460 122.820 -0.330 0.000 2.366 157 A HA 0.688 5.007 4.320 -0.003 0.000 0.249 157 A C -1.642 175.728 177.584 -0.356 0.000 1.084 157 A CA -0.177 51.708 52.037 -0.252 0.000 0.794 157 A CB -0.141 18.730 19.000 -0.216 0.000 1.034 157 A HN 0.729 nan 8.150 nan 0.000 0.491 158 P HA 0.140 nan 4.420 nan 0.000 0.263 158 P C -0.186 176.922 177.300 -0.320 0.000 1.195 158 P CA 0.427 62.980 63.100 -0.911 0.000 0.762 158 P CB 0.660 31.706 31.700 -1.090 0.000 0.799 159 K N 2.066 122.376 120.400 -0.151 0.000 3.334 159 K HA 0.243 4.562 4.320 -0.003 0.000 0.249 159 K C 1.905 178.510 176.600 0.008 0.000 1.231 159 K CA -0.061 56.209 56.287 -0.028 0.000 1.266 159 K CB -0.617 31.906 32.500 0.038 0.000 2.012 159 K HN 0.128 nan 8.250 nan 0.000 0.440 160 L N 1.079 122.318 121.223 0.027 0.000 2.081 160 L HA -0.234 4.104 4.340 -0.003 0.000 0.212 160 L C 2.491 179.344 176.870 -0.029 0.000 1.080 160 L CA 1.431 56.267 54.840 -0.007 0.000 0.754 160 L CB -0.523 41.515 42.059 -0.034 0.000 0.893 160 L HN 0.351 nan 8.230 nan 0.000 0.433 161 Y N 0.913 121.137 120.300 -0.126 0.000 2.173 161 Y HA -0.319 4.229 4.550 -0.003 0.000 0.282 161 Y C 2.289 178.221 175.900 0.053 0.000 1.192 161 Y CA 1.703 59.757 58.100 -0.078 0.000 1.176 161 Y CB -0.245 38.110 38.460 -0.174 0.000 0.969 161 Y HN 0.058 nan 8.280 nan 0.000 0.519 162 L N -0.919 120.401 121.223 0.160 0.000 2.093 162 L HA -0.230 4.108 4.340 -0.003 0.000 0.208 162 L C 2.259 179.147 176.870 0.031 0.000 1.085 162 L CA 0.728 55.640 54.840 0.120 0.000 0.755 162 L CB -0.532 41.567 42.059 0.067 0.000 0.904 162 L HN 0.269 nan 8.230 nan 0.000 0.435 163 I N -1.461 119.109 120.570 -0.001 0.000 2.233 163 I HA -0.079 4.089 4.170 -0.003 0.000 0.243 163 I C 1.019 177.102 176.117 -0.056 0.000 1.093 163 I CA 0.940 62.232 61.300 -0.014 0.000 1.380 163 I CB -0.400 37.603 38.000 0.005 0.000 1.067 163 I HN 0.089 nan 8.210 nan 0.000 0.413 164 S N -1.232 114.396 115.700 -0.120 0.000 2.548 164 S HA 0.535 5.003 4.470 -0.003 0.000 0.278 164 S C -1.092 173.281 174.600 -0.379 0.000 1.150 164 S CA -0.544 57.544 58.200 -0.186 0.000 0.907 164 S CB 1.027 64.251 63.200 0.039 0.000 1.108 164 S HN 0.570 nan 8.310 nan 0.000 0.459 165 H N 0.455 119.322 119.070 -0.338 0.000 2.960 165 H HA 0.638 5.193 4.556 -0.003 0.000 0.323 165 H C -0.905 174.383 175.328 -0.066 0.000 1.326 165 H CA -1.105 54.723 56.048 -0.367 0.000 1.124 165 H CB 0.208 29.550 29.762 -0.700 0.000 1.853 165 H HN 0.479 nan 8.280 nan 0.000 0.536 166 I N 1.953 122.571 120.570 0.081 0.000 2.588 166 I HA 0.141 4.309 4.170 -0.003 0.000 0.283 166 I C -2.113 173.987 176.117 -0.029 0.000 1.119 166 I CA -1.734 59.355 61.300 -0.353 0.000 1.419 166 I CB 0.687 38.176 38.000 -0.852 0.000 1.394 166 I HN 0.387 nan 8.210 nan 0.000 0.562 167 P HA -0.020 nan 4.420 nan 0.000 0.261 167 P C 0.701 178.102 177.300 0.168 0.000 1.183 167 P CA 0.794 63.967 63.100 0.122 0.000 0.761 167 P CB 0.426 32.243 31.700 0.195 0.000 0.785 168 G N 2.417 111.337 108.800 0.199 0.000 2.162 168 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.260 168 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.260 168 G C 0.412 175.438 174.900 0.210 0.000 0.976 168 G CA -0.006 45.205 45.100 0.184 0.000 0.655 168 G HN 0.841 nan 8.290 nan 0.000 0.533 169 A N -0.031 122.949 122.820 0.267 0.000 2.409 169 A HA 0.581 4.899 4.320 -0.003 0.000 0.262 169 A C 0.448 178.192 177.584 0.268 0.000 1.113 169 A CA 0.586 52.801 52.037 0.297 0.000 0.790 169 A CB 0.512 19.773 19.000 0.435 0.000 1.046 169 A HN 0.426 nan 8.150 nan 0.000 0.496 170 D N -0.122 120.395 120.400 0.196 0.000 2.414 170 D HA 0.365 5.003 4.640 -0.003 0.000 0.251 170 D C -1.005 175.320 176.300 0.042 0.000 1.252 170 D CA 0.375 54.451 54.000 0.127 0.000 0.999 170 D CB 0.341 41.212 40.800 0.117 0.000 1.093 170 D HN 0.428 nan 8.370 nan 0.000 0.515 171 Y N 0.238 120.367 120.300 -0.285 0.000 2.391 171 Y HA 0.500 5.048 4.550 -0.003 0.000 0.341 171 Y C -1.045 174.647 175.900 -0.347 0.000 0.965 171 Y CA -0.789 57.028 58.100 -0.472 0.000 1.067 171 Y CB 0.906 38.812 38.460 -0.924 0.000 1.199 171 Y HN 0.261 nan 8.280 nan 0.000 0.450 172 I N 5.310 125.364 120.570 -0.859 0.000 2.441 172 I HA 0.213 4.381 4.170 -0.003 0.000 0.295 172 I C -0.807 174.780 176.117 -0.884 0.000 0.994 172 I CA -0.929 59.941 61.300 -0.717 0.000 1.144 172 I CB 1.533 39.136 38.000 -0.661 0.000 1.314 172 I HN 0.591 nan 8.210 nan 0.000 0.445 173 D N 4.046 124.209 120.400 -0.394 0.000 2.312 173 D HA 0.039 4.677 4.640 -0.003 0.000 0.252 173 D C 1.316 177.503 176.300 -0.188 0.000 1.150 173 D CA -0.128 53.743 54.000 -0.213 0.000 0.870 173 D CB 1.558 42.331 40.800 -0.046 0.000 1.153 173 D HN 0.701 nan 8.370 nan 0.000 0.457 174 T N 1.121 115.590 114.554 -0.142 0.000 2.897 174 T HA -0.193 4.156 4.350 -0.003 0.000 0.271 174 T C 1.319 176.066 174.700 0.079 0.000 1.084 174 T CA 1.094 63.165 62.100 -0.048 0.000 1.123 174 T CB -0.448 68.471 68.868 0.086 0.000 0.865 174 T HN 0.494 nan 8.240 nan 0.000 0.496 175 N N 1.259 120.002 118.700 0.072 0.000 2.635 175 N HA -0.041 4.697 4.740 -0.003 0.000 0.191 175 N C 1.619 177.179 175.510 0.084 0.000 1.155 175 N CA 0.666 53.806 53.050 0.149 0.000 0.927 175 N CB -0.084 38.458 38.487 0.091 0.000 0.976 175 N HN 0.649 nan 8.380 nan 0.000 0.448 176 E N -0.052 120.163 120.200 0.024 0.000 2.385 176 E HA -0.049 4.300 4.350 -0.003 0.000 0.194 176 E C 1.579 178.188 176.600 0.015 0.000 1.013 176 E CA 0.607 57.017 56.400 0.017 0.000 0.866 176 E CB 0.420 30.127 29.700 0.012 0.000 0.832 176 E HN 0.339 nan 8.360 nan 0.000 0.500 177 V N -1.555 118.371 119.914 0.019 0.000 3.556 177 V HA 0.191 4.310 4.120 -0.003 0.000 0.287 177 V C 0.110 176.235 176.094 0.052 0.000 1.422 177 V CA -0.137 62.169 62.300 0.010 0.000 1.038 177 V CB -0.117 31.683 31.823 -0.039 0.000 0.850 177 V HN 0.130 nan 8.190 nan 0.000 0.437 178 E N 0.734 121.015 120.200 0.134 0.000 2.433 178 E HA 0.781 5.130 4.350 -0.003 0.000 0.278 178 E C -0.880 175.865 176.600 0.242 0.000 0.976 178 E CA -0.212 56.312 56.400 0.207 0.000 0.793 178 E CB 2.166 32.070 29.700 0.340 0.000 1.311 178 E HN 0.422 nan 8.360 nan 0.000 0.460 179 S N 0.307 116.031 115.700 0.041 0.000 2.615 179 S HA 0.335 4.803 4.470 -0.003 0.000 0.269 179 S C -0.621 173.377 174.600 -1.004 0.000 1.161 179 S CA -1.115 56.844 58.200 -0.402 0.000 0.817 179 S CB 1.264 64.324 63.200 -0.233 0.000 1.131 179 S HN 0.497 nan 8.310 nan 0.000 0.467 180 E N 1.561 120.968 120.200 -1.322 0.000 2.459 180 E HA 0.105 4.454 4.350 -0.003 0.000 0.264 180 E C -1.290 175.013 176.600 -0.495 0.000 1.055 180 E CA -0.915 54.929 56.400 -0.926 0.000 0.957 180 E CB 0.179 29.544 29.700 -0.559 0.000 0.952 180 E HN 0.561 nan 8.360 nan 0.000 0.448 181 P HA 0.020 nan 4.420 nan 0.000 0.230 181 P C 1.044 178.133 177.300 -0.352 0.000 1.168 181 P CA 0.777 63.676 63.100 -0.336 0.000 0.793 181 P CB 0.483 32.042 31.700 -0.234 0.000 0.851 182 L N -2.659 118.360 121.223 -0.340 0.000 2.766 182 L HA 0.263 4.601 4.340 -0.003 0.000 0.242 182 L C -0.039 176.909 176.870 0.131 0.000 1.136 182 L CA -0.209 54.502 54.840 -0.214 0.000 0.933 182 L CB -0.409 41.506 42.059 -0.240 0.000 1.241 182 L HN -0.106 nan 8.230 nan 0.000 0.522 183 W N 0.320 121.686 121.300 0.112 0.000 5.770 183 W HA -0.280 4.379 4.660 -0.002 0.000 0.389 183 W C 0.374 176.932 176.519 0.064 0.000 1.469 183 W CA -0.095 57.306 57.345 0.094 0.000 0.975 183 W CB -2.010 27.509 29.460 0.098 0.000 2.622 183 W HN 0.233 nan 8.180 nan 0.000 1.500 184 N N 1.310 120.068 118.700 0.096 0.000 2.482 184 N HA 0.313 5.051 4.740 -0.003 0.000 0.279 184 N C 0.318 175.843 175.510 0.025 0.000 1.182 184 N CA -0.804 52.271 53.050 0.041 0.000 0.969 184 N CB 0.499 38.968 38.487 -0.030 0.000 1.201 184 N HN 0.161 nan 8.380 nan 0.000 0.523 185 K N -0.635 119.753 120.400 -0.021 0.000 2.527 185 K HA 0.121 4.439 4.320 -0.003 0.000 0.278 185 K C 0.280 176.854 176.600 -0.043 0.000 0.981 185 K CA -0.602 55.660 56.287 -0.042 0.000 1.009 185 K CB 0.001 32.420 32.500 -0.135 0.000 0.895 185 K HN 0.296 nan 8.250 nan 0.000 0.493 186 V N 0.467 120.369 119.914 -0.021 0.000 3.287 186 V HA -0.001 4.117 4.120 -0.003 0.000 0.306 186 V C 0.562 176.641 176.094 -0.025 0.000 1.103 186 V CA -0.274 62.009 62.300 -0.028 0.000 1.159 186 V CB 0.606 32.420 31.823 -0.016 0.000 1.036 186 V HN 1.012 nan 8.190 nan 0.000 0.487 187 S N 1.151 116.838 115.700 -0.021 0.000 2.560 187 S HA -0.028 4.440 4.470 -0.003 0.000 0.276 187 S C 0.675 175.285 174.600 0.016 0.000 1.350 187 S CA 0.517 58.715 58.200 -0.004 0.000 1.024 187 S CB 0.256 63.449 63.200 -0.012 0.000 0.864 187 S HN 0.852 nan 8.310 nan 0.000 0.536 188 D N 1.778 122.203 120.400 0.042 0.000 2.133 188 D HA -0.125 4.514 4.640 -0.003 0.000 0.195 188 D C 1.809 178.098 176.300 -0.018 0.000 0.997 188 D CA 1.948 55.972 54.000 0.039 0.000 0.840 188 D CB -0.416 40.408 40.800 0.041 0.000 0.947 188 D HN 0.808 nan 8.370 nan 0.000 0.452 189 E N 0.342 120.532 120.200 -0.017 0.000 2.150 189 E HA -0.113 4.236 4.350 -0.003 0.000 0.193 189 E C 2.086 178.667 176.600 -0.031 0.000 0.985 189 E CA 0.691 57.074 56.400 -0.028 0.000 0.814 189 E CB -0.101 29.587 29.700 -0.021 0.000 0.752 189 E HN 0.223 nan 8.360 nan 0.000 0.466 190 Q N 0.061 119.846 119.800 -0.024 0.000 2.137 190 Q HA 0.019 4.357 4.340 -0.003 0.000 0.198 190 Q C 2.322 178.307 176.000 -0.026 0.000 0.960 190 Q CA 0.750 56.539 55.803 -0.023 0.000 0.847 190 Q CB -0.060 28.667 28.738 -0.018 0.000 0.915 190 Q HN 0.367 nan 8.270 nan 0.000 0.448 191 L N 0.640 121.845 121.223 -0.030 0.000 2.083 191 L HA -0.204 4.134 4.340 -0.003 0.000 0.209 191 L C 2.585 179.392 176.870 -0.105 0.000 1.083 191 L CA 1.260 56.070 54.840 -0.050 0.000 0.752 191 L CB -0.441 41.594 42.059 -0.039 0.000 0.899 191 L HN 0.178 nan 8.230 nan 0.000 0.433 192 K N 0.446 120.772 120.400 -0.123 0.000 2.032 192 K HA -0.203 4.115 4.320 -0.003 0.000 0.209 192 K C 2.142 178.699 176.600 -0.072 0.000 1.048 192 K CA 1.478 57.676 56.287 -0.147 0.000 0.927 192 K CB -0.102 32.334 32.500 -0.108 0.000 0.712 192 K HN 0.271 nan 8.250 nan 0.000 0.441 193 A N 1.319 124.113 122.820 -0.043 0.000 1.930 193 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 193 A C 2.108 179.685 177.584 -0.012 0.000 1.175 193 A CA 1.425 53.447 52.037 -0.025 0.000 0.627 193 A CB -0.514 18.472 19.000 -0.023 0.000 0.815 193 A HN 0.460 nan 8.150 nan 0.000 0.443 194 M N -0.103 119.500 119.600 0.004 0.000 2.132 194 M HA -0.043 4.436 4.480 -0.003 0.000 0.263 194 M C 1.915 178.287 176.300 0.120 0.000 1.065 194 M CA 1.634 56.977 55.300 0.071 0.000 1.122 194 M CB -0.909 31.731 32.600 0.065 0.000 1.365 194 M HN 0.406 nan 8.290 nan 0.000 0.411 195 L N 0.442 121.696 121.223 0.052 0.000 2.017 195 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 195 L C 2.786 179.724 176.870 0.113 0.000 1.073 195 L CA 1.413 56.306 54.840 0.087 0.000 0.745 195 L CB -1.139 40.913 42.059 -0.012 0.000 0.894 195 L HN 0.364 nan 8.230 nan 0.000 0.432 196 A N -0.139 122.720 122.820 0.066 0.000 1.883 196 A HA -0.271 4.048 4.320 -0.003 0.000 0.217 196 A C 2.398 179.986 177.584 0.006 0.000 1.186 196 A CA 2.024 54.094 52.037 0.055 0.000 0.624 196 A CB -0.514 18.505 19.000 0.031 0.000 0.822 196 A HN 0.315 nan 8.150 nan 0.000 0.444 197 K N -1.377 118.992 120.400 -0.051 0.000 2.209 197 K HA -0.154 4.165 4.320 -0.003 0.000 0.204 197 K C 0.982 177.407 176.600 -0.292 0.000 1.048 197 K CA 1.221 57.399 56.287 -0.181 0.000 0.940 197 K CB -0.161 32.176 32.500 -0.271 0.000 0.729 197 K HN 0.644 nan 8.250 nan 0.000 0.451 198 H N -0.998 118.075 119.070 0.004 0.000 2.517 198 H HA 0.119 4.673 4.556 -0.002 0.000 0.282 198 H C 0.625 175.966 175.328 0.021 0.000 1.023 198 H CA 0.694 56.744 56.048 0.004 0.000 1.169 198 H CB 0.757 30.515 29.762 -0.007 0.000 1.454 198 H HN 0.454 nan 8.280 nan 0.000 0.556 199 G N 1.722 110.570 108.800 0.080 0.000 2.221 199 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.265 199 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.265 199 G C 0.041 174.997 174.900 0.094 0.000 1.041 199 G CA 0.098 45.237 45.100 0.065 0.000 0.807 199 G HN 0.368 nan 8.290 nan 0.000 0.502 200 I N 0.310 120.968 120.570 0.145 0.000 2.355 200 I HA 0.466 4.634 4.170 -0.003 0.000 0.288 200 I C 0.847 177.120 176.117 0.261 0.000 0.999 200 I CA -0.825 60.585 61.300 0.183 0.000 1.163 200 I CB 1.142 39.272 38.000 0.216 0.000 1.316 200 I HN 0.066 nan 8.210 nan 0.000 0.454 201 R N 3.615 124.197 120.500 0.135 0.000 2.700 201 R HA 0.314 4.652 4.340 -0.003 0.000 0.253 201 R C 1.377 177.521 176.300 -0.259 0.000 1.091 201 R CA -0.755 55.347 56.100 0.002 0.000 1.104 201 R CB 0.698 30.967 30.300 -0.053 0.000 1.202 201 R HN 0.653 nan 8.270 nan 0.000 0.532 202 H N 0.906 119.354 119.070 -1.037 0.000 2.422 202 H HA -0.121 4.433 4.556 -0.003 0.000 0.298 202 H C 0.441 175.602 175.328 -0.279 0.000 1.098 202 H CA 1.793 57.317 56.048 -0.874 0.000 1.315 202 H CB -0.027 29.118 29.762 -1.028 0.000 1.382 202 H HN 0.656 nan 8.280 nan 0.000 0.523 203 D N 0.928 120.781 120.400 -0.912 0.000 2.342 203 D HA 0.028 4.666 4.640 -0.003 0.000 0.221 203 D C -0.128 176.043 176.300 -0.216 0.000 1.101 203 D CA -0.266 53.388 54.000 -0.577 0.000 0.837 203 D CB -0.482 39.919 40.800 -0.665 0.000 0.938 203 D HN 0.102 nan 8.370 nan 0.000 0.508 204 T N 0.905 115.383 114.554 -0.127 0.000 2.794 204 T HA 0.215 4.564 4.350 -0.003 0.000 0.296 204 T C 0.181 174.927 174.700 0.077 0.000 0.949 204 T CA -0.073 62.032 62.100 0.007 0.000 1.101 204 T CB 1.284 70.179 68.868 0.045 0.000 0.905 204 T HN -0.018 nan 8.240 nan 0.000 0.516 205 T N 3.636 118.281 114.554 0.152 0.000 2.851 205 T HA 0.356 4.704 4.350 -0.003 0.000 0.298 205 T C 0.045 174.888 174.700 0.237 0.000 0.977 205 T CA -0.346 61.875 62.100 0.202 0.000 1.126 205 T CB 0.394 69.421 68.868 0.265 0.000 0.916 205 T HN 0.309 nan 8.240 nan 0.000 0.529 206 V N 5.312 125.344 119.914 0.197 0.000 2.487 206 V HA 0.501 4.620 4.120 -0.003 0.000 0.298 206 V C -0.281 175.927 176.094 0.189 0.000 1.028 206 V CA -0.805 61.609 62.300 0.191 0.000 0.860 206 V CB 1.530 33.435 31.823 0.137 0.000 0.991 206 V HN 0.747 nan 8.190 nan 0.000 0.427 207 I N 5.908 126.611 120.570 0.223 0.000 2.382 207 I HA 0.481 4.649 4.170 -0.003 0.000 0.286 207 I C -0.581 175.657 176.117 0.202 0.000 1.002 207 I CA -0.166 61.264 61.300 0.216 0.000 1.135 207 I CB 1.579 39.740 38.000 0.268 0.000 1.288 207 I HN 0.362 nan 8.210 nan 0.000 0.448 208 L N 7.267 128.583 121.223 0.155 0.000 2.317 208 L HA 0.574 4.912 4.340 -0.003 0.000 0.281 208 L C -0.926 176.057 176.870 0.187 0.000 1.024 208 L CA -0.741 54.159 54.840 0.100 0.000 0.810 208 L CB 1.363 43.427 42.059 0.009 0.000 1.240 208 L HN 0.535 nan 8.230 nan 0.000 0.427 209 Y N 1.172 121.500 120.300 0.048 0.000 2.581 209 Y HA 0.947 5.495 4.550 -0.003 0.000 0.345 209 Y C -0.369 175.576 175.900 0.074 0.000 1.036 209 Y CA -1.059 57.095 58.100 0.089 0.000 1.042 209 Y CB 1.828 40.374 38.460 0.143 0.000 1.289 209 Y HN 0.501 nan 8.280 nan 0.000 0.471 210 G N 1.581 110.482 108.800 0.167 0.000 2.680 210 G HA2 0.446 4.405 3.960 -0.003 0.000 0.290 210 G HA3 0.446 4.405 3.960 -0.003 0.000 0.290 210 G C -0.566 174.519 174.900 0.308 0.000 1.355 210 G CA -1.279 43.867 45.100 0.076 0.000 0.903 210 G HN 0.596 nan 8.290 nan 0.000 0.474 211 R N -0.381 120.272 120.500 0.255 0.000 2.117 211 R HA -0.018 4.321 4.340 -0.003 0.000 0.243 211 R C 0.106 176.561 176.300 0.259 0.000 1.143 211 R CA 1.336 57.616 56.100 0.301 0.000 0.968 211 R CB 0.019 30.442 30.300 0.206 0.000 0.863 211 R HN 0.494 nan 8.270 nan 0.000 0.444 212 D N -1.305 119.239 120.400 0.240 0.000 2.375 212 D HA 0.105 4.743 4.640 -0.003 0.000 0.247 212 D C 0.823 177.265 176.300 0.238 0.000 1.061 212 D CA -0.346 53.793 54.000 0.231 0.000 0.834 212 D CB 2.172 43.196 40.800 0.374 0.000 1.247 212 D HN -0.270 nan 8.370 nan 0.000 0.489 213 V N 2.206 122.220 119.914 0.167 0.000 2.392 213 V HA -0.287 3.832 4.120 -0.003 0.000 0.249 213 V C 2.102 178.304 176.094 0.181 0.000 1.059 213 V CA 1.537 63.929 62.300 0.152 0.000 1.051 213 V CB -0.810 31.090 31.823 0.127 0.000 0.658 213 V HN 0.605 nan 8.190 nan 0.000 0.455 214 Y N 1.331 121.650 120.300 0.032 0.000 2.352 214 Y HA 0.106 4.655 4.550 -0.002 0.000 0.292 214 Y C 2.314 178.050 175.900 -0.272 0.000 1.136 214 Y CA 0.447 58.530 58.100 -0.028 0.000 1.227 214 Y CB -1.760 36.778 38.460 0.129 0.000 0.991 214 Y HN 0.124 nan 8.280 nan 0.000 0.545 215 A N 1.769 124.496 122.820 -0.156 0.000 1.877 215 A HA -0.035 4.284 4.320 -0.003 0.000 0.216 215 A C 2.638 179.904 177.584 -0.529 0.000 1.186 215 A CA 2.507 54.081 52.037 -0.773 0.000 0.620 215 A CB -1.377 17.418 19.000 -0.342 0.000 0.822 215 A HN 0.602 nan 8.150 nan 0.000 0.443 216 A N -0.200 122.474 122.820 -0.243 0.000 1.902 216 A HA 0.143 4.462 4.320 -0.003 0.000 0.217 216 A C 2.525 180.012 177.584 -0.162 0.000 1.181 216 A CA 2.230 54.161 52.037 -0.177 0.000 0.623 216 A CB -1.080 17.894 19.000 -0.042 0.000 0.818 216 A HN 1.097 nan 8.150 nan 0.000 0.443 217 A N -0.105 122.633 122.820 -0.137 0.000 1.883 217 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 217 A C 2.186 179.676 177.584 -0.157 0.000 1.186 217 A CA 2.282 54.251 52.037 -0.113 0.000 0.624 217 A CB -0.484 18.450 19.000 -0.109 0.000 0.822 217 A HN 0.489 nan 8.150 nan 0.000 0.444 218 R N 0.013 120.332 120.500 -0.301 0.000 2.083 218 R HA -0.105 4.234 4.340 -0.003 0.000 0.237 218 R C 1.837 177.978 176.300 -0.266 0.000 1.137 218 R CA 2.251 58.141 56.100 -0.350 0.000 0.951 218 R CB -1.256 28.598 30.300 -0.743 0.000 0.851 218 R HN 0.255 nan 8.270 nan 0.000 0.434 219 V N 1.103 120.839 119.914 -0.296 0.000 2.287 219 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 219 V C 2.441 178.468 176.094 -0.111 0.000 1.053 219 V CA 2.053 64.231 62.300 -0.204 0.000 1.027 219 V CB -1.209 30.468 31.823 -0.243 0.000 0.646 219 V HN 0.571 nan 8.190 nan 0.000 0.447 220 A N -0.617 122.152 122.820 -0.084 0.000 1.873 220 A HA -0.331 3.987 4.320 -0.003 0.000 0.218 220 A C 2.287 179.894 177.584 0.038 0.000 1.193 220 A CA 2.291 54.328 52.037 -0.002 0.000 0.629 220 A CB -0.675 18.340 19.000 0.025 0.000 0.826 220 A HN 0.527 nan 8.150 nan 0.000 0.447 221 Q N -0.276 119.525 119.800 0.002 0.000 2.119 221 Q HA -0.104 4.235 4.340 -0.003 0.000 0.201 221 Q C 2.004 177.979 176.000 -0.042 0.000 0.972 221 Q CA 1.571 57.344 55.803 -0.050 0.000 0.847 221 Q CB -0.220 28.363 28.738 -0.257 0.000 0.903 221 Q HN 0.745 nan 8.270 nan 0.000 0.433 222 I N 0.139 120.685 120.570 -0.041 0.000 2.439 222 I HA -0.253 3.915 4.170 -0.003 0.000 0.251 222 I C 2.364 178.545 176.117 0.107 0.000 1.139 222 I CA 0.695 62.000 61.300 0.007 0.000 1.438 222 I CB -0.113 37.857 38.000 -0.050 0.000 1.085 222 I HN 0.203 nan 8.210 nan 0.000 0.427 223 M N -0.167 119.475 119.600 0.070 0.000 2.229 223 M HA -0.160 4.319 4.480 -0.003 0.000 0.264 223 M C 2.226 178.617 176.300 0.153 0.000 1.063 223 M CA 1.611 56.975 55.300 0.106 0.000 1.114 223 M CB -0.256 32.399 32.600 0.093 0.000 1.387 223 M HN 0.233 nan 8.290 nan 0.000 0.420 224 L N -1.109 120.207 121.223 0.155 0.000 2.072 224 L HA -0.197 4.141 4.340 -0.003 0.000 0.205 224 L C 2.640 179.613 176.870 0.172 0.000 1.079 224 L CA 1.275 56.222 54.840 0.178 0.000 0.752 224 L CB -0.789 41.407 42.059 0.228 0.000 0.906 224 L HN 0.236 nan 8.230 nan 0.000 0.436 225 Y N 0.973 121.295 120.300 0.037 0.000 2.081 225 Y HA -0.391 4.157 4.550 -0.003 0.000 0.280 225 Y C 2.458 178.383 175.900 0.042 0.000 1.163 225 Y CA 1.705 59.818 58.100 0.022 0.000 1.135 225 Y CB -0.414 38.029 38.460 -0.029 0.000 0.970 225 Y HN 0.115 nan 8.280 nan 0.000 0.498 226 A N -0.400 122.401 122.820 -0.031 0.000 1.883 226 A HA 0.071 4.389 4.320 -0.003 0.000 0.217 226 A C 2.081 179.651 177.584 -0.022 0.000 1.186 226 A CA 2.206 54.150 52.037 -0.155 0.000 0.624 226 A CB -1.347 17.595 19.000 -0.095 0.000 0.822 226 A HN 1.183 nan 8.150 nan 0.000 0.444 227 G N -3.155 105.753 108.800 0.180 0.000 2.507 227 G HA2 0.044 4.003 3.960 -0.003 0.000 0.205 227 G HA3 0.044 4.003 3.960 -0.003 0.000 0.205 227 G C -0.051 175.078 174.900 0.382 0.000 0.996 227 G CA -0.109 45.173 45.100 0.303 0.000 0.776 227 G HN 0.715 nan 8.290 nan 0.000 0.532 228 V N 1.773 121.935 119.914 0.414 0.000 2.493 228 V HA 0.130 4.248 4.120 -0.003 0.000 0.292 228 V C 1.677 177.868 176.094 0.161 0.000 1.016 228 V CA 0.953 63.420 62.300 0.278 0.000 1.097 228 V CB 1.119 33.098 31.823 0.261 0.000 0.947 228 V HN 0.402 nan 8.190 nan 0.000 0.479 229 K N 2.198 122.653 120.400 0.091 0.000 2.116 229 K HA -0.017 4.301 4.320 -0.003 0.000 0.203 229 K C 0.527 177.163 176.600 0.060 0.000 1.052 229 K CA 0.879 57.208 56.287 0.069 0.000 0.952 229 K CB 0.159 32.679 32.500 0.033 0.000 0.729 229 K HN 0.665 nan 8.250 nan 0.000 0.446 230 D N 0.949 121.386 120.400 0.062 0.000 2.438 230 D HA 0.181 4.820 4.640 -0.003 0.000 0.257 230 D C -1.598 174.760 176.300 0.097 0.000 1.148 230 D CA -0.362 53.679 54.000 0.068 0.000 0.902 230 D CB 0.901 41.744 40.800 0.072 0.000 1.062 230 D HN -0.278 nan 8.370 nan 0.000 0.518 231 V N 4.507 124.477 119.914 0.094 0.000 2.540 231 V HA 0.652 4.771 4.120 -0.003 0.000 0.302 231 V C 0.236 176.386 176.094 0.093 0.000 1.035 231 V CA -0.746 61.618 62.300 0.106 0.000 0.873 231 V CB 2.000 33.891 31.823 0.113 0.000 0.992 231 V HN 0.378 nan 8.190 nan 0.000 0.428 232 R N 3.848 124.409 120.500 0.102 0.000 2.817 232 R HA 0.812 5.151 4.340 -0.003 0.000 0.268 232 R C -1.770 174.594 176.300 0.106 0.000 1.027 232 R CA -1.000 55.155 56.100 0.092 0.000 0.928 232 R CB 2.317 32.660 30.300 0.073 0.000 1.228 232 R HN 0.478 nan 8.270 nan 0.000 0.469 233 L N 1.488 122.779 121.223 0.112 0.000 2.362 233 L HA 0.417 4.755 4.340 -0.003 0.000 0.271 233 L C -0.732 176.226 176.870 0.146 0.000 1.002 233 L CA -1.297 53.623 54.840 0.134 0.000 0.818 233 L CB 1.839 43.978 42.059 0.133 0.000 1.298 233 L HN 0.328 nan 8.230 nan 0.000 0.420 234 L N 2.635 123.964 121.223 0.177 0.000 2.597 234 L HA 0.101 4.440 4.340 -0.003 0.000 0.271 234 L C 0.066 177.035 176.870 0.166 0.000 1.157 234 L CA 0.371 55.312 54.840 0.168 0.000 0.928 234 L CB -0.111 42.066 42.059 0.196 0.000 1.216 234 L HN 0.446 nan 8.230 nan 0.000 0.481 235 D N 4.223 124.712 120.400 0.148 0.000 2.425 235 D HA 0.349 4.987 4.640 -0.003 0.000 0.247 235 D C 1.242 177.597 176.300 0.091 0.000 1.147 235 D CA 1.203 55.288 54.000 0.141 0.000 0.879 235 D CB 0.810 41.689 40.800 0.133 0.000 1.179 235 D HN 0.874 nan 8.370 nan 0.000 0.456 236 G N 2.447 111.280 108.800 0.055 0.000 2.189 236 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.267 236 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.267 236 G C 0.977 175.909 174.900 0.054 0.000 0.975 236 G CA 0.498 45.591 45.100 -0.013 0.000 0.644 236 G HN 1.454 nan 8.290 nan 0.000 0.537 237 G N -0.826 108.058 108.800 0.140 0.000 2.598 237 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.269 237 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.269 237 G C 1.105 176.179 174.900 0.290 0.000 1.289 237 G CA 0.947 46.203 45.100 0.259 0.000 0.926 237 G HN 1.457 nan 8.290 nan 0.000 0.567 238 W N 0.556 122.006 121.300 0.250 0.000 2.321 238 W HA -0.176 4.482 4.660 -0.002 0.000 0.306 238 W C 2.332 178.951 176.519 0.167 0.000 1.217 238 W CA 2.647 60.119 57.345 0.212 0.000 1.257 238 W CB -0.166 29.477 29.460 0.306 0.000 1.145 238 W HN 0.634 nan 8.180 nan 0.000 0.509 239 Q N 0.793 120.609 119.800 0.026 0.000 2.291 239 Q HA -0.169 4.170 4.340 -0.003 0.000 0.206 239 Q C 2.337 178.223 176.000 -0.191 0.000 0.976 239 Q CA 2.907 58.630 55.803 -0.134 0.000 0.875 239 Q CB -0.653 28.110 28.738 0.042 0.000 0.927 239 Q HN 0.374 nan 8.270 nan 0.000 0.450 240 T N -2.995 111.496 114.554 -0.106 0.000 2.821 240 T HA -0.154 4.195 4.350 -0.003 0.000 0.267 240 T C 1.512 176.121 174.700 -0.152 0.000 1.046 240 T CA 0.905 62.951 62.100 -0.090 0.000 1.139 240 T CB -0.769 68.093 68.868 -0.012 0.000 0.871 240 T HN 0.514 nan 8.240 nan 0.000 0.454 241 W N 1.727 122.765 121.300 -0.436 0.000 2.378 241 W HA -0.116 4.542 4.660 -0.002 0.000 0.313 241 W C 2.662 178.809 176.519 -0.620 0.000 1.197 241 W CA 1.524 58.554 57.345 -0.524 0.000 1.304 241 W CB -0.792 28.289 29.460 -0.631 0.000 1.148 241 W HN 0.400 nan 8.180 nan 0.000 0.494 242 S N 0.906 116.194 115.700 -0.687 0.000 2.378 242 S HA -0.270 4.199 4.470 -0.003 0.000 0.229 242 S C 1.440 175.866 174.600 -0.291 0.000 1.052 242 S CA 2.420 60.313 58.200 -0.512 0.000 1.084 242 S CB -0.651 62.239 63.200 -0.516 0.000 0.950 242 S HN 0.217 nan 8.310 nan 0.000 0.440 243 D N 0.943 121.193 120.400 -0.250 0.000 2.149 243 D HA -0.009 4.630 4.640 -0.003 0.000 0.198 243 D C 2.055 178.241 176.300 -0.190 0.000 0.990 243 D CA 1.307 55.207 54.000 -0.167 0.000 0.839 243 D CB -0.580 40.148 40.800 -0.121 0.000 0.948 243 D HN 0.514 nan 8.370 nan 0.000 0.460 244 A N -0.207 122.451 122.820 -0.270 0.000 2.119 244 A HA 0.283 4.601 4.320 -0.003 0.000 0.217 244 A C 1.822 179.201 177.584 -0.342 0.000 1.153 244 A CA 1.318 53.172 52.037 -0.306 0.000 0.692 244 A CB -0.409 18.347 19.000 -0.407 0.000 0.799 244 A HN 0.280 nan 8.150 nan 0.000 0.458 245 G N -1.185 107.409 108.800 -0.344 0.000 2.198 245 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.260 245 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.260 245 G C 0.093 174.775 174.900 -0.364 0.000 1.025 245 G CA 0.485 45.419 45.100 -0.277 0.000 0.769 245 G HN 0.454 nan 8.290 nan 0.000 0.507 246 L N 0.022 120.866 121.223 -0.633 0.000 2.468 246 L HA 0.474 4.813 4.340 -0.003 0.000 0.254 246 L C -1.302 175.386 176.870 -0.304 0.000 1.171 246 L CA -2.160 52.230 54.840 -0.750 0.000 0.809 246 L CB 0.336 41.460 42.059 -1.559 0.000 1.155 246 L HN -0.059 nan 8.230 nan 0.000 0.473 247 P HA 0.135 nan 4.420 nan 0.000 0.272 247 P C -1.161 176.331 177.300 0.320 0.000 1.223 247 P CA -0.234 62.923 63.100 0.095 0.000 0.784 247 P CB 0.777 32.541 31.700 0.107 0.000 0.923 248 V N -1.691 118.347 119.914 0.207 0.000 3.074 248 V HA 0.660 4.778 4.120 -0.003 0.000 0.314 248 V C -0.481 175.604 176.094 -0.015 0.000 1.117 248 V CA -0.855 61.548 62.300 0.173 0.000 1.014 248 V CB 2.153 34.113 31.823 0.227 0.000 1.057 248 V HN 0.413 nan 8.190 nan 0.000 0.438 249 E N 0.846 120.895 120.200 -0.251 0.000 2.299 249 E HA 0.730 5.078 4.350 -0.003 0.000 0.265 249 E C -0.905 175.216 176.600 -0.798 0.000 0.911 249 E CA -1.042 55.122 56.400 -0.394 0.000 0.789 249 E CB 2.741 32.290 29.700 -0.252 0.000 1.246 249 E HN 0.885 nan 8.360 nan 0.000 0.427 250 R N 0.084 120.334 120.500 -0.416 0.000 2.930 250 R HA 0.851 5.189 4.340 -0.003 0.000 0.257 250 R C 0.062 176.384 176.300 0.037 0.000 1.107 250 R CA -0.399 55.556 56.100 -0.243 0.000 0.999 250 R CB 1.177 31.414 30.300 -0.106 0.000 1.209 250 R HN 0.682 nan 8.270 nan 0.000 0.486 251 G N 0.293 109.151 108.800 0.096 0.000 2.698 251 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.225 251 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.225 251 G C -0.262 174.779 174.900 0.235 0.000 1.345 251 G CA -0.385 44.798 45.100 0.137 0.000 0.871 251 G HN 1.133 nan 8.290 nan 0.000 0.540 252 T N -0.331 114.317 114.554 0.156 0.000 2.900 252 T HA 0.517 4.865 4.350 -0.003 0.000 0.307 252 T C -2.066 172.743 174.700 0.181 0.000 1.065 252 T CA -0.264 61.913 62.100 0.128 0.000 1.105 252 T CB 1.032 69.924 68.868 0.040 0.000 0.979 252 T HN 0.542 nan 8.240 nan 0.000 0.544 253 P HA 0.232 nan 4.420 nan 0.000 0.264 253 P C -2.152 175.187 177.300 0.066 0.000 1.193 253 P CA -0.784 62.354 63.100 0.063 0.000 0.763 253 P CB -0.522 31.114 31.700 -0.107 0.000 0.810 254 P HA 0.190 nan 4.420 nan 0.000 0.274 254 P C -0.194 177.125 177.300 0.032 0.000 1.246 254 P CA -0.469 62.669 63.100 0.063 0.000 0.795 254 P CB 0.590 32.338 31.700 0.079 0.000 1.006 255 K N 0.462 120.871 120.400 0.015 0.000 2.484 255 K HA 0.170 4.489 4.320 -0.003 0.000 0.280 255 K C -0.668 175.929 176.600 -0.004 0.000 1.013 255 K CA 0.056 56.341 56.287 -0.004 0.000 1.029 255 K CB 0.021 32.517 32.500 -0.007 0.000 0.902 255 K HN 0.148 nan 8.250 nan 0.000 0.481 256 V N 4.503 124.407 119.914 -0.018 0.000 2.581 256 V HA 0.209 4.328 4.120 -0.003 0.000 0.303 256 V C -0.072 176.005 176.094 -0.028 0.000 1.041 256 V CA -0.889 61.402 62.300 -0.016 0.000 0.907 256 V CB 1.545 33.364 31.823 -0.007 0.000 0.994 256 V HN 0.698 nan 8.190 nan 0.000 0.442 257 K N 3.552 123.937 120.400 -0.023 0.000 2.349 257 K HA 0.541 4.860 4.320 -0.003 0.000 0.288 257 K C 0.194 176.784 176.600 -0.018 0.000 1.058 257 K CA -0.252 56.022 56.287 -0.022 0.000 0.953 257 K CB 0.849 33.336 32.500 -0.023 0.000 0.997 257 K HN 0.880 nan 8.250 nan 0.000 0.477 258 A N 4.325 127.133 122.820 -0.021 0.000 2.466 258 A HA 0.083 4.401 4.320 -0.003 0.000 0.238 258 A C -0.388 177.202 177.584 0.010 0.000 1.074 258 A CA -0.078 51.952 52.037 -0.012 0.000 0.774 258 A CB 0.259 19.246 19.000 -0.022 0.000 1.015 258 A HN 0.822 nan 8.150 nan 0.000 0.498 259 E N 2.538 122.757 120.200 0.033 0.000 2.376 259 E HA 0.196 4.544 4.350 -0.003 0.000 0.236 259 E C -1.974 174.669 176.600 0.072 0.000 0.962 259 E CA -1.601 54.833 56.400 0.056 0.000 0.768 259 E CB 0.985 30.736 29.700 0.085 0.000 1.236 259 E HN 0.502 nan 8.360 nan 0.000 0.431 260 P HA -0.067 nan 4.420 nan 0.000 0.226 260 P C -0.253 177.093 177.300 0.076 0.000 1.153 260 P CA 0.784 63.914 63.100 0.050 0.000 0.777 260 P CB 0.625 32.343 31.700 0.029 0.000 0.794 261 D N -0.345 120.109 120.400 0.091 0.000 2.453 261 D HA 0.086 4.725 4.640 -0.003 0.000 0.238 261 D C 0.377 176.783 176.300 0.176 0.000 1.088 261 D CA -0.655 53.412 54.000 0.111 0.000 0.854 261 D CB 1.215 42.056 40.800 0.069 0.000 1.076 261 D HN -0.117 nan 8.370 nan 0.000 0.533 262 F N 2.137 122.113 119.950 0.043 0.000 2.134 262 F HA -0.018 4.507 4.527 -0.003 0.000 0.299 262 F C 1.902 177.774 175.800 0.121 0.000 1.097 262 F CA 2.091 60.137 58.000 0.076 0.000 1.264 262 F CB 0.144 39.170 39.000 0.042 0.000 1.001 262 F HN 0.622 nan 8.300 nan 0.000 0.479 263 G N -0.394 108.419 108.800 0.021 0.000 2.179 263 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.220 263 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.220 263 G C -0.014 174.640 174.900 -0.409 0.000 0.990 263 G CA 0.269 45.282 45.100 -0.145 0.000 0.646 263 G HN 1.113 nan 8.290 nan 0.000 0.517 264 V N -3.458 116.257 119.914 -0.331 0.000 3.160 264 V HA 0.835 4.953 4.120 -0.003 0.000 0.310 264 V C -0.070 176.062 176.094 0.063 0.000 1.181 264 V CA -1.661 60.517 62.300 -0.202 0.000 1.047 264 V CB 1.687 33.326 31.823 -0.307 0.000 1.068 264 V HN 0.206 nan 8.190 nan 0.000 0.441 265 K N 1.711 122.126 120.400 0.025 0.000 2.276 265 K HA 0.554 4.872 4.320 -0.003 0.000 0.283 265 K C -0.636 175.987 176.600 0.038 0.000 1.044 265 K CA -0.213 56.095 56.287 0.036 0.000 0.944 265 K CB 1.088 33.588 32.500 0.000 0.000 1.012 265 K HN 0.582 nan 8.250 nan 0.000 0.472 266 I N 5.786 126.357 120.570 0.001 0.000 2.428 266 I HA 0.149 4.318 4.170 -0.003 0.000 0.289 266 I C -1.729 174.319 176.117 -0.115 0.000 1.019 266 I CA -2.081 59.160 61.300 -0.097 0.000 1.351 266 I CB 0.860 38.740 38.000 -0.200 0.000 1.412 266 I HN 0.401 nan 8.210 nan 0.000 0.513 267 P HA 0.239 nan 4.420 nan 0.000 0.292 267 P C -0.006 177.155 177.300 -0.232 0.000 1.287 267 P CA -0.458 62.398 63.100 -0.407 0.000 0.800 267 P CB 1.822 32.961 31.700 -0.934 0.000 0.945 268 A N 3.397 126.137 122.820 -0.133 0.000 2.016 268 A HA -0.054 4.264 4.320 -0.003 0.000 0.217 268 A C 0.988 178.541 177.584 -0.053 0.000 1.162 268 A CA 1.124 53.136 52.037 -0.043 0.000 0.662 268 A CB -0.315 18.712 19.000 0.046 0.000 0.812 268 A HN 0.519 nan 8.150 nan 0.000 0.450 269 Q N -0.769 118.965 119.800 -0.110 0.000 2.928 269 Q HA 0.179 4.517 4.340 -0.003 0.000 0.353 269 Q C -2.266 173.714 176.000 -0.032 0.000 0.870 269 Q CA -1.606 54.181 55.803 -0.027 0.000 0.963 269 Q CB 1.049 29.821 28.738 0.056 0.000 1.419 269 Q HN 0.419 nan 8.270 nan 0.000 0.396 270 P HA -0.228 nan 4.420 nan 0.000 0.219 270 P C 1.280 178.707 177.300 0.213 0.000 1.146 270 P CA 1.300 64.452 63.100 0.085 0.000 0.808 270 P CB 0.296 32.032 31.700 0.060 0.000 0.779 271 Q N 0.434 120.318 119.800 0.139 0.000 2.364 271 Q HA -0.115 4.223 4.340 -0.003 0.000 0.209 271 Q C 1.897 177.998 176.000 0.167 0.000 0.977 271 Q CA 1.188 57.074 55.803 0.138 0.000 0.885 271 Q CB -1.371 27.434 28.738 0.111 0.000 0.941 271 Q HN 0.337 nan 8.270 nan 0.000 0.464 272 L N -0.688 120.655 121.223 0.199 0.000 2.478 272 L HA 0.152 4.491 4.340 -0.003 0.000 0.223 272 L C 0.947 177.851 176.870 0.056 0.000 1.140 272 L CA 0.215 55.151 54.840 0.161 0.000 0.842 272 L CB -0.064 42.089 42.059 0.157 0.000 0.953 272 L HN 0.209 nan 8.230 nan 0.000 0.452 273 M N 0.209 119.880 119.600 0.119 0.000 2.321 273 M HA 0.492 4.971 4.480 -0.003 0.000 0.315 273 M C -1.195 175.156 176.300 0.085 0.000 1.052 273 M CA -0.124 55.190 55.300 0.024 0.000 0.936 273 M CB 1.956 34.454 32.600 -0.170 0.000 1.639 273 M HN -0.176 nan 8.290 nan 0.000 0.433 274 L N 3.188 124.481 121.223 0.117 0.000 2.334 274 L HA 0.599 4.938 4.340 -0.003 0.000 0.273 274 L C -0.626 176.367 176.870 0.205 0.000 1.013 274 L CA -1.089 53.832 54.840 0.134 0.000 0.816 274 L CB 1.883 44.012 42.059 0.117 0.000 1.278 274 L HN 0.731 nan 8.230 nan 0.000 0.431 275 D N 0.824 121.303 120.400 0.132 0.000 2.529 275 D HA 0.175 4.813 4.640 -0.003 0.000 0.273 275 D C 0.903 177.245 176.300 0.071 0.000 1.197 275 D CA -0.713 53.386 54.000 0.165 0.000 1.070 275 D CB 0.852 41.705 40.800 0.088 0.000 1.134 275 D HN 0.548 nan 8.370 nan 0.000 0.590 276 M N -0.463 119.215 119.600 0.130 0.000 2.106 276 M HA -0.180 4.299 4.480 -0.003 0.000 0.259 276 M C 1.311 177.559 176.300 -0.088 0.000 1.068 276 M CA 1.644 56.942 55.300 -0.004 0.000 1.100 276 M CB 0.025 32.684 32.600 0.097 0.000 1.351 276 M HN 0.327 nan 8.290 nan 0.000 0.404 277 E N -0.041 120.137 120.200 -0.038 0.000 2.112 277 E HA -0.132 4.217 4.350 -0.003 0.000 0.190 277 E C 1.983 178.564 176.600 -0.032 0.000 0.979 277 E CA 1.065 57.447 56.400 -0.029 0.000 0.814 277 E CB -0.401 29.287 29.700 -0.020 0.000 0.762 277 E HN 0.689 nan 8.360 nan 0.000 0.460 278 Q N 0.633 120.412 119.800 -0.036 0.000 2.096 278 Q HA -0.102 4.236 4.340 -0.003 0.000 0.204 278 Q C 2.192 178.143 176.000 -0.082 0.000 0.982 278 Q CA 1.637 57.421 55.803 -0.031 0.000 0.850 278 Q CB -0.253 28.485 28.738 -0.000 0.000 0.901 278 Q HN 0.222 nan 8.270 nan 0.000 0.422 279 A N 1.413 124.105 122.820 -0.213 0.000 1.902 279 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 279 A C 2.058 179.530 177.584 -0.187 0.000 1.181 279 A CA 1.598 53.424 52.037 -0.352 0.000 0.623 279 A CB -0.601 17.756 19.000 -1.072 0.000 0.818 279 A HN 0.259 nan 8.150 nan 0.000 0.443 280 R N -0.580 119.885 120.500 -0.057 0.000 2.117 280 R HA -0.153 4.186 4.340 -0.003 0.000 0.243 280 R C 2.017 178.356 176.300 0.065 0.000 1.143 280 R CA 1.584 57.752 56.100 0.114 0.000 0.968 280 R CB -0.612 29.780 30.300 0.154 0.000 0.863 280 R HN 0.475 nan 8.270 nan 0.000 0.444 281 G N -0.059 108.754 108.800 0.022 0.000 2.848 281 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.208 281 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.208 281 G C 1.254 176.171 174.900 0.028 0.000 1.152 281 G CA -0.034 45.085 45.100 0.032 0.000 0.789 281 G HN 0.225 nan 8.290 nan 0.000 0.531 282 L N -0.182 121.044 121.223 0.005 0.000 2.270 282 L HA 0.270 4.609 4.340 -0.003 0.000 0.210 282 L C 1.137 178.013 176.870 0.009 0.000 1.104 282 L CA -0.132 54.708 54.840 0.001 0.000 0.804 282 L CB -0.282 41.763 42.059 -0.024 0.000 0.937 282 L HN 0.098 nan 8.230 nan 0.000 0.450 283 L N 0.072 121.302 121.223 0.011 0.000 2.483 283 L HA -0.029 4.309 4.340 -0.003 0.000 0.276 283 L C 0.360 177.262 176.870 0.053 0.000 1.213 283 L CA 0.234 55.055 54.840 -0.031 0.000 0.843 283 L CB -0.149 41.918 42.059 0.014 0.000 1.107 283 L HN 0.312 nan 8.230 nan 0.000 0.487 284 H N 0.377 119.483 119.070 0.059 0.000 2.886 284 H HA -0.129 4.426 4.556 -0.002 0.000 0.294 284 H C -0.450 174.908 175.328 0.050 0.000 1.246 284 H CA 0.416 56.500 56.048 0.059 0.000 1.142 284 H CB -1.029 28.767 29.762 0.055 0.000 1.358 284 H HN 0.519 nan 8.280 nan 0.000 0.406 285 R N -0.235 120.319 120.500 0.091 0.000 2.771 285 R HA 0.300 4.638 4.340 -0.003 0.000 0.274 285 R C 0.296 176.630 176.300 0.057 0.000 0.987 285 R CA -0.881 55.263 56.100 0.073 0.000 0.908 285 R CB 1.229 31.563 30.300 0.056 0.000 1.213 285 R HN 0.008 nan 8.270 nan 0.000 0.468 286 Q N 0.742 120.573 119.800 0.051 0.000 2.302 286 Q HA -0.058 4.280 4.340 -0.003 0.000 0.202 286 Q C 0.591 176.609 176.000 0.030 0.000 0.936 286 Q CA 1.121 56.951 55.803 0.044 0.000 0.886 286 Q CB 0.291 29.053 28.738 0.040 0.000 0.986 286 Q HN 0.651 nan 8.270 nan 0.000 0.487 287 D N -0.650 119.765 120.400 0.024 0.000 2.339 287 D HA 0.221 4.860 4.640 -0.003 0.000 0.217 287 D C 0.175 176.479 176.300 0.007 0.000 1.050 287 D CA 0.066 54.073 54.000 0.011 0.000 0.856 287 D CB 0.383 41.190 40.800 0.012 0.000 0.922 287 D HN 0.015 nan 8.370 nan 0.000 0.518 288 A N -0.613 122.214 122.820 0.013 0.000 2.566 288 A HA 0.710 5.029 4.320 -0.003 0.000 0.292 288 A C -1.106 176.481 177.584 0.005 0.000 1.112 288 A CA -0.674 51.365 52.037 0.004 0.000 0.707 288 A CB 1.954 20.957 19.000 0.006 0.000 1.302 288 A HN -0.013 nan 8.150 nan 0.000 0.409 289 S N -0.173 115.517 115.700 -0.016 0.000 2.572 289 S HA 0.529 4.997 4.470 -0.003 0.000 0.274 289 S C -1.557 173.016 174.600 -0.045 0.000 1.150 289 S CA -0.369 57.822 58.200 -0.015 0.000 0.944 289 S CB 1.396 64.589 63.200 -0.012 0.000 1.071 289 S HN 0.951 nan 8.310 nan 0.000 0.479 290 L N 4.356 125.578 121.223 -0.002 0.000 2.272 290 L HA 0.719 5.057 4.340 -0.003 0.000 0.289 290 L C -1.196 175.761 176.870 0.145 0.000 1.032 290 L CA -0.249 54.624 54.840 0.055 0.000 0.810 290 L CB 1.097 43.165 42.059 0.014 0.000 1.205 290 L HN 0.468 nan 8.230 nan 0.000 0.422 291 V N 4.223 124.216 119.914 0.132 0.000 2.378 291 V HA 0.370 4.488 4.120 -0.003 0.000 0.288 291 V C 0.127 176.145 176.094 -0.127 0.000 1.016 291 V CA -0.574 61.734 62.300 0.014 0.000 0.840 291 V CB 1.551 33.291 31.823 -0.139 0.000 0.994 291 V HN 0.825 nan 8.190 nan 0.000 0.431 292 S N 6.146 121.740 115.700 -0.177 0.000 2.430 292 S HA 0.333 4.802 4.470 -0.003 0.000 0.282 292 S C 0.078 174.595 174.600 -0.139 0.000 1.186 292 S CA -0.583 57.366 58.200 -0.419 0.000 1.060 292 S CB -0.152 63.084 63.200 0.061 0.000 0.966 292 S HN 0.474 nan 8.310 nan 0.000 0.501 293 I N 6.840 127.312 120.570 -0.164 0.000 2.261 293 I HA 0.342 4.510 4.170 -0.003 0.000 0.285 293 I C 0.610 176.770 176.117 0.071 0.000 1.113 293 I CA 0.183 61.483 61.300 0.001 0.000 1.377 293 I CB -1.010 36.988 38.000 -0.003 0.000 1.530 293 I HN 0.590 nan 8.210 nan 0.000 0.607 294 R N 1.371 121.969 120.500 0.163 0.000 2.795 294 R HA 0.484 4.823 4.340 -0.003 0.000 0.275 294 R C 0.227 176.732 176.300 0.342 0.000 0.981 294 R CA -0.715 55.506 56.100 0.202 0.000 0.917 294 R CB 2.153 32.536 30.300 0.139 0.000 1.202 294 R HN 0.412 nan 8.270 nan 0.000 0.469 295 S N 0.534 116.376 115.700 0.235 0.000 2.569 295 S HA -0.073 4.395 4.470 -0.003 0.000 0.274 295 S C 0.878 175.621 174.600 0.237 0.000 1.353 295 S CA -0.677 57.677 58.200 0.258 0.000 1.023 295 S CB 0.608 63.889 63.200 0.136 0.000 0.876 295 S HN 0.820 nan 8.310 nan 0.000 0.540 296 W N 2.193 123.485 121.300 -0.014 0.000 2.374 296 W HA -0.017 4.642 4.660 -0.002 0.000 0.288 296 W C -1.719 174.700 176.519 -0.167 0.000 1.218 296 W CA 1.069 58.221 57.345 -0.321 0.000 1.245 296 W CB -1.498 27.702 29.460 -0.433 0.000 1.126 296 W HN 0.601 nan 8.180 nan 0.000 0.545 297 P HA -0.185 nan 4.420 nan 0.000 0.217 297 P C 1.187 178.389 177.300 -0.164 0.000 1.150 297 P CA 2.279 65.327 63.100 -0.086 0.000 0.832 297 P CB -0.253 31.438 31.700 -0.015 0.000 0.787 298 E N -1.415 118.711 120.200 -0.123 0.000 2.038 298 E HA -0.210 4.138 4.350 -0.003 0.000 0.195 298 E C 1.858 178.280 176.600 -0.298 0.000 1.000 298 E CA 1.042 57.332 56.400 -0.184 0.000 0.803 298 E CB -0.711 28.934 29.700 -0.092 0.000 0.750 298 E HN 0.190 nan 8.360 nan 0.000 0.448 299 F N 1.652 121.326 119.950 -0.461 0.000 2.171 299 F HA -0.117 4.409 4.527 -0.002 0.000 0.300 299 F C 2.121 177.507 175.800 -0.690 0.000 1.090 299 F CA 1.362 58.997 58.000 -0.609 0.000 1.293 299 F CB -0.020 38.443 39.000 -0.895 0.000 1.013 299 F HN -0.007 nan 8.300 nan 0.000 0.486 300 I N -2.929 117.214 120.570 -0.711 0.000 3.226 300 I HA 0.366 4.535 4.170 -0.003 0.000 0.277 300 I C 1.529 177.389 176.117 -0.428 0.000 1.243 300 I CA 0.960 61.865 61.300 -0.659 0.000 1.459 300 I CB -0.345 37.256 38.000 -0.664 0.000 1.093 300 I HN 0.211 nan 8.210 nan 0.000 0.453 301 G N 1.015 109.594 108.800 -0.368 0.000 2.154 301 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.186 301 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.186 301 G C 0.588 175.395 174.900 -0.155 0.000 1.000 301 G CA 0.341 45.285 45.100 -0.259 0.000 0.664 301 G HN 0.314 nan 8.290 nan 0.000 0.513 302 T N -0.291 114.176 114.554 -0.145 0.000 2.821 302 T HA 0.223 4.571 4.350 -0.003 0.000 0.267 302 T C 1.178 175.841 174.700 -0.062 0.000 1.046 302 T CA 2.137 64.186 62.100 -0.084 0.000 1.139 302 T CB 0.119 68.946 68.868 -0.068 0.000 0.871 302 T HN 0.890 nan 8.240 nan 0.000 0.454 303 T N -0.522 113.985 114.554 -0.079 0.000 2.864 303 T HA 0.414 4.763 4.350 -0.003 0.000 0.299 303 T C 0.966 175.631 174.700 -0.059 0.000 1.166 303 T CA -0.143 61.926 62.100 -0.053 0.000 1.007 303 T CB 1.796 70.631 68.868 -0.056 0.000 1.219 303 T HN 0.003 nan 8.240 nan 0.000 0.506 304 S N 0.907 116.610 115.700 0.005 0.000 2.501 304 S HA 0.347 4.815 4.470 -0.003 0.000 0.220 304 S C 1.833 176.495 174.600 0.102 0.000 0.997 304 S CA 1.175 59.427 58.200 0.088 0.000 0.919 304 S CB -0.307 63.027 63.200 0.224 0.000 0.778 304 S HN 2.069 nan 8.310 nan 0.000 0.523 305 G N -0.194 108.569 108.800 -0.062 0.000 2.225 305 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.254 305 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.254 305 G C -0.163 174.346 174.900 -0.651 0.000 0.988 305 G CA 0.457 45.355 45.100 -0.338 0.000 0.625 305 G HN 0.614 nan 8.290 nan 0.000 0.527 306 Y N -0.215 119.940 120.300 -0.243 0.000 2.470 306 Y HA 0.505 5.054 4.550 -0.002 0.000 0.341 306 Y C 1.235 176.902 175.900 -0.389 0.000 1.021 306 Y CA -0.352 57.474 58.100 -0.457 0.000 1.025 306 Y CB 1.784 39.722 38.460 -0.870 0.000 1.266 306 Y HN 0.246 nan 8.280 nan 0.000 0.448 307 S N 0.633 116.228 115.700 -0.174 0.000 2.423 307 S HA -0.222 4.247 4.470 -0.003 0.000 0.231 307 S C 1.114 175.713 174.600 -0.001 0.000 1.014 307 S CA 1.554 59.724 58.200 -0.049 0.000 0.965 307 S CB -0.698 62.510 63.200 0.014 0.000 0.785 307 S HN 0.780 nan 8.310 nan 0.000 0.495 308 Y N 0.372 120.675 120.300 0.005 0.000 2.457 308 Y HA 0.600 5.148 4.550 -0.002 0.000 0.263 308 Y C 0.344 176.228 175.900 -0.027 0.000 1.164 308 Y CA -1.250 56.842 58.100 -0.013 0.000 1.274 308 Y CB -0.319 38.120 38.460 -0.034 0.000 1.097 308 Y HN 0.139 nan 8.280 nan 0.000 0.523 309 I N 2.361 122.810 120.570 -0.202 0.000 2.371 309 I HA 0.246 4.414 4.170 -0.003 0.000 0.282 309 I C 0.781 176.948 176.117 0.084 0.000 1.031 309 I CA -0.706 60.566 61.300 -0.046 0.000 1.180 309 I CB 1.766 39.706 38.000 -0.100 0.000 1.336 309 I HN -0.021 nan 8.210 nan 0.000 0.467 310 K N 7.407 127.876 120.400 0.115 0.000 2.057 310 K HA 0.101 4.419 4.320 -0.003 0.000 0.206 310 K C -1.612 175.078 176.600 0.149 0.000 1.050 310 K CA 1.113 57.465 56.287 0.109 0.000 0.935 310 K CB -0.914 31.639 32.500 0.088 0.000 0.715 310 K HN 0.271 nan 8.250 nan 0.000 0.439 311 P HA 0.122 nan 4.420 nan 0.000 0.271 311 P C -1.180 176.417 177.300 0.496 0.000 1.218 311 P CA 0.176 63.430 63.100 0.256 0.000 0.780 311 P CB 1.005 32.785 31.700 0.135 0.000 0.901 312 K N 1.183 121.828 120.400 0.409 0.000 2.259 312 K HA 0.777 5.096 4.320 -0.003 0.000 0.249 312 K C 0.026 176.745 176.600 0.199 0.000 0.942 312 K CA -0.654 55.784 56.287 0.251 0.000 0.816 312 K CB 2.037 34.586 32.500 0.081 0.000 1.155 312 K HN 0.772 nan 8.250 nan 0.000 0.428 313 G N 1.017 109.667 108.800 -0.249 0.000 2.331 313 G HA2 0.048 4.007 3.960 -0.003 0.000 0.402 313 G HA3 0.048 4.007 3.960 -0.003 0.000 0.402 313 G C -1.838 172.362 174.900 -1.168 0.000 1.275 313 G CA -0.764 44.092 45.100 -0.407 0.000 1.003 313 G HN 0.500 nan 8.290 nan 0.000 0.500 314 E N -1.009 118.766 120.200 -0.708 0.000 2.367 314 E HA 0.667 5.015 4.350 -0.003 0.000 0.273 314 E C 0.327 176.899 176.600 -0.047 0.000 0.903 314 E CA -0.963 55.078 56.400 -0.599 0.000 0.764 314 E CB 1.445 30.753 29.700 -0.652 0.000 1.252 314 E HN 0.658 nan 8.360 nan 0.000 0.446 315 I N 2.720 123.293 120.570 0.005 0.000 2.845 315 I HA 0.015 4.184 4.170 -0.003 0.000 0.290 315 I C 0.450 176.490 176.117 -0.129 0.000 1.202 315 I CA 0.177 61.291 61.300 -0.310 0.000 1.406 315 I CB -0.069 37.395 38.000 -0.894 0.000 1.383 315 I HN 0.524 nan 8.210 nan 0.000 0.549 316 A N 5.432 128.287 122.820 0.059 0.000 2.520 316 A HA 0.412 4.730 4.320 -0.003 0.000 0.245 316 A C 1.352 178.953 177.584 0.029 0.000 1.072 316 A CA 0.559 52.646 52.037 0.083 0.000 0.761 316 A CB 0.032 19.151 19.000 0.198 0.000 1.004 316 A HN 1.220 nan 8.150 nan 0.000 0.499 317 G N 0.943 109.735 108.800 -0.013 0.000 2.225 317 G HA2 0.113 4.071 3.960 -0.003 0.000 0.254 317 G HA3 0.113 4.071 3.960 -0.003 0.000 0.254 317 G C 0.676 175.536 174.900 -0.066 0.000 0.988 317 G CA 0.471 45.472 45.100 -0.165 0.000 0.625 317 G HN 2.230 nan 8.290 nan 0.000 0.527 318 A N 0.279 123.105 122.820 0.010 0.000 2.462 318 A HA 0.688 5.007 4.320 -0.003 0.000 0.243 318 A C 0.696 178.446 177.584 0.277 0.000 1.076 318 A CA 0.417 52.538 52.037 0.139 0.000 0.773 318 A CB 0.238 19.386 19.000 0.245 0.000 1.010 318 A HN 0.549 nan 8.150 nan 0.000 0.493 319 R N 0.452 121.110 120.500 0.264 0.000 2.368 319 R HA 0.224 4.562 4.340 -0.003 0.000 0.302 319 R C -1.013 175.358 176.300 0.119 0.000 1.002 319 R CA -0.353 55.947 56.100 0.333 0.000 0.929 319 R CB 1.112 31.613 30.300 0.335 0.000 1.073 319 R HN 0.794 nan 8.270 nan 0.000 0.464 320 W N 2.749 123.656 121.300 -0.656 0.000 2.304 320 W HA 0.229 4.887 4.660 -0.003 0.000 0.313 320 W C 0.601 176.718 176.519 -0.670 0.000 1.323 320 W CA -0.409 56.267 57.345 -1.114 0.000 1.223 320 W CB 0.986 29.067 29.460 -2.299 0.000 1.237 320 W HN 0.775 nan 8.180 nan 0.000 0.535 321 G N 4.544 113.036 108.800 -0.514 0.000 3.337 321 G HA2 0.089 4.048 3.960 -0.003 0.000 0.246 321 G HA3 0.089 4.048 3.960 -0.003 0.000 0.246 321 G C -0.054 174.743 174.900 -0.172 0.000 1.131 321 G CA -0.089 44.933 45.100 -0.130 0.000 0.773 321 G HN 0.779 nan 8.290 nan 0.000 0.544 322 H N -2.406 115.703 119.070 -1.602 0.000 4.734 322 H HA -0.203 4.352 4.556 -0.003 0.000 0.252 322 H C 0.713 175.829 175.328 -0.353 0.000 0.525 322 H CA 0.761 55.967 56.048 -1.404 0.000 0.682 322 H CB -0.898 28.240 29.762 -1.040 0.000 0.876 322 H HN 0.665 nan 8.280 nan 0.000 0.317 323 A N -0.077 122.736 122.820 -0.012 0.000 2.597 323 A HA 0.588 4.907 4.320 -0.003 0.000 0.117 323 A C 0.476 178.140 177.584 0.133 0.000 1.465 323 A CA 1.249 53.421 52.037 0.224 0.000 2.326 323 A CB 0.370 19.490 19.000 0.200 0.000 2.358 323 A HN 1.500 nan 8.150 nan 0.000 1.040 324 G N -1.166 107.713 108.800 0.131 0.000 2.554 324 G HA2 0.535 4.494 3.960 -0.003 0.000 0.306 324 G HA3 0.535 4.494 3.960 -0.003 0.000 0.306 324 G C 0.637 175.606 174.900 0.115 0.000 1.320 324 G CA 1.153 46.308 45.100 0.091 0.000 0.800 324 G HN 1.299 nan 8.290 nan 0.000 0.481 325 S N -1.109 114.637 115.700 0.078 0.000 2.461 325 S HA 0.195 4.663 4.470 -0.003 0.000 0.228 325 S C 0.631 175.262 174.600 0.052 0.000 1.005 325 S CA 1.743 59.969 58.200 0.043 0.000 0.942 325 S CB -0.289 62.886 63.200 -0.042 0.000 0.776 325 S HN 0.993 nan 8.310 nan 0.000 0.514 326 D N 0.211 120.663 120.400 0.085 0.000 2.895 326 D HA 0.297 4.936 4.640 -0.003 0.000 0.320 326 D C 0.673 177.002 176.300 0.049 0.000 1.249 326 D CA -0.027 54.008 54.000 0.058 0.000 0.997 326 D CB 0.527 41.355 40.800 0.047 0.000 1.430 326 D HN 0.055 nan 8.370 nan 0.000 0.558 327 S N -1.883 113.779 115.700 -0.063 0.000 2.561 327 S HA 0.022 4.491 4.470 -0.003 0.000 0.225 327 S C 1.090 175.653 174.600 -0.062 0.000 0.977 327 S CA 1.157 59.264 58.200 -0.156 0.000 0.926 327 S CB -0.960 61.906 63.200 -0.558 0.000 0.769 327 S HN 0.738 nan 8.310 nan 0.000 0.533 328 T N -1.802 112.735 114.554 -0.027 0.000 3.200 328 T HA 0.434 4.782 4.350 -0.003 0.000 0.284 328 T C -0.291 174.106 174.700 -0.506 0.000 1.009 328 T CA -0.576 61.472 62.100 -0.086 0.000 0.907 328 T CB -0.238 68.555 68.868 -0.125 0.000 1.120 328 T HN 0.455 nan 8.240 nan 0.000 0.534 329 H N 0.181 119.203 119.070 -0.081 0.000 2.797 329 H HA 0.695 5.249 4.556 -0.002 0.000 0.372 329 H C -0.159 175.103 175.328 -0.109 0.000 1.168 329 H CA -1.221 54.763 56.048 -0.107 0.000 1.163 329 H CB 1.672 31.405 29.762 -0.049 0.000 1.778 329 H HN -0.021 nan 8.280 nan 0.000 0.551 330 M N 1.868 121.427 119.600 -0.068 0.000 3.731 330 M HA 0.122 4.601 4.480 -0.003 0.000 0.442 330 M C 0.192 176.225 176.300 -0.444 0.000 1.776 330 M CA -0.095 55.084 55.300 -0.202 0.000 0.646 330 M CB 0.397 32.840 32.600 -0.261 0.000 1.439 330 M HN 0.683 nan 8.290 nan 0.000 0.523 331 E N 0.508 120.604 120.200 -0.173 0.000 2.153 331 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 331 E C 0.949 177.427 176.600 -0.203 0.000 0.988 331 E CA 1.293 57.607 56.400 -0.144 0.000 0.811 331 E CB 0.181 29.851 29.700 -0.051 0.000 0.746 331 E HN 0.399 nan 8.360 nan 0.000 0.466 332 D N -0.709 119.554 120.400 -0.228 0.000 2.371 332 D HA -0.079 4.559 4.640 -0.003 0.000 0.221 332 D C 0.429 176.303 176.300 -0.711 0.000 0.986 332 D CA 0.693 54.444 54.000 -0.415 0.000 0.899 332 D CB 0.050 40.577 40.800 -0.456 0.000 0.902 332 D HN 0.244 nan 8.370 nan 0.000 0.530 333 F N -0.539 119.237 119.950 -0.289 0.000 2.682 333 F HA 0.219 4.745 4.527 -0.002 0.000 0.308 333 F C 0.631 176.383 175.800 -0.080 0.000 1.093 333 F CA -0.262 57.613 58.000 -0.208 0.000 1.244 333 F CB 0.329 39.306 39.000 -0.038 0.000 1.052 333 F HN -0.120 nan 8.300 nan 0.000 0.573 334 H N -0.918 118.122 119.070 -0.050 0.000 2.569 334 H HA 0.339 4.893 4.556 -0.003 0.000 0.357 334 H C -0.405 174.771 175.328 -0.252 0.000 1.153 334 H CA -1.111 54.868 56.048 -0.114 0.000 1.193 334 H CB 1.274 31.001 29.762 -0.058 0.000 1.602 334 H HN 0.003 nan 8.280 nan 0.000 0.523 335 N N 1.867 120.410 118.700 -0.261 0.000 2.364 335 N HA 0.026 4.765 4.740 -0.003 0.000 0.264 335 N C -1.687 173.479 175.510 -0.573 0.000 1.263 335 N CA -1.402 51.248 53.050 -0.665 0.000 0.959 335 N CB 0.581 38.374 38.487 -1.157 0.000 1.204 335 N HN 0.423 nan 8.380 nan 0.000 0.550 336 P HA -0.127 nan 4.420 nan 0.000 0.222 336 P C -0.011 177.106 177.300 -0.305 0.000 1.147 336 P CA 1.146 64.001 63.100 -0.407 0.000 0.790 336 P CB 0.031 31.532 31.700 -0.331 0.000 0.780 337 D N -2.310 117.845 120.400 -0.409 0.000 2.328 337 D HA 0.122 4.760 4.640 -0.003 0.000 0.221 337 D C 1.391 177.593 176.300 -0.163 0.000 1.072 337 D CA 0.393 54.284 54.000 -0.182 0.000 0.850 337 D CB -0.793 39.977 40.800 -0.051 0.000 0.922 337 D HN 0.187 nan 8.370 nan 0.000 0.516 338 G N 0.294 108.963 108.800 -0.220 0.000 2.175 338 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.244 338 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.244 338 G C 0.545 175.249 174.900 -0.326 0.000 0.982 338 G CA 0.478 45.415 45.100 -0.271 0.000 0.641 338 G HN 0.770 nan 8.290 nan 0.000 0.527 339 T N -1.476 112.954 114.554 -0.207 0.000 2.828 339 T HA 0.579 4.927 4.350 -0.003 0.000 0.290 339 T C 0.935 175.551 174.700 -0.140 0.000 1.019 339 T CA 0.111 62.135 62.100 -0.127 0.000 1.031 339 T CB 1.386 70.229 68.868 -0.042 0.000 1.001 339 T HN 0.622 nan 8.240 nan 0.000 0.531 340 M N 2.121 121.623 119.600 -0.163 0.000 2.252 340 M HA 0.123 4.601 4.480 -0.003 0.000 0.348 340 M C 0.588 176.757 176.300 -0.219 0.000 1.334 340 M CA -0.145 54.933 55.300 -0.370 0.000 1.071 340 M CB 0.264 32.389 32.600 -0.791 0.000 1.763 340 M HN 0.655 nan 8.290 nan 0.000 0.452 341 R N 2.389 122.767 120.500 -0.203 0.000 2.827 341 R HA 0.059 4.397 4.340 -0.003 0.000 0.269 341 R C 0.257 176.499 176.300 -0.098 0.000 1.048 341 R CA -0.090 55.923 56.100 -0.145 0.000 1.173 341 R CB 0.378 30.571 30.300 -0.179 0.000 1.070 341 R HN 0.763 nan 8.270 nan 0.000 0.498 342 S N 0.686 116.376 115.700 -0.016 0.000 2.546 342 S HA 0.007 4.476 4.470 -0.003 0.000 0.290 342 S C 1.413 176.026 174.600 0.021 0.000 1.290 342 S CA 0.140 58.386 58.200 0.077 0.000 1.069 342 S CB 0.950 64.204 63.200 0.091 0.000 0.846 342 S HN 0.636 nan 8.310 nan 0.000 0.495 343 A N 4.645 127.507 122.820 0.070 0.000 1.948 343 A HA -0.129 4.189 4.320 -0.003 0.000 0.220 343 A C 1.828 179.436 177.584 0.040 0.000 1.177 343 A CA 1.989 54.045 52.037 0.031 0.000 0.636 343 A CB -0.723 18.337 19.000 0.100 0.000 0.815 343 A HN 0.903 nan 8.150 nan 0.000 0.449 344 D N 0.056 120.511 120.400 0.092 0.000 2.178 344 D HA -0.107 4.532 4.640 -0.003 0.000 0.201 344 D C 1.231 177.531 176.300 -0.000 0.000 0.980 344 D CA 1.372 55.420 54.000 0.080 0.000 0.842 344 D CB -0.334 40.533 40.800 0.113 0.000 0.948 344 D HN 0.419 nan 8.370 nan 0.000 0.472 345 D N 0.247 120.621 120.400 -0.043 0.000 2.123 345 D HA -0.018 4.620 4.640 -0.003 0.000 0.200 345 D C 2.340 178.472 176.300 -0.279 0.000 0.976 345 D CA 0.283 54.196 54.000 -0.146 0.000 0.831 345 D CB -0.198 40.535 40.800 -0.113 0.000 0.974 345 D HN 0.248 nan 8.370 nan 0.000 0.469 346 I N 0.924 121.288 120.570 -0.343 0.000 2.179 346 I HA -0.252 3.916 4.170 -0.003 0.000 0.242 346 I C 2.225 178.028 176.117 -0.523 0.000 1.088 346 I CA 1.122 62.049 61.300 -0.622 0.000 1.357 346 I CB -0.525 37.075 38.000 -0.667 0.000 1.051 346 I HN -0.017 nan 8.210 nan 0.000 0.409 347 T N 0.934 115.380 114.554 -0.180 0.000 2.684 347 T HA -0.214 4.135 4.350 -0.003 0.000 0.267 347 T C 2.035 176.814 174.700 0.132 0.000 1.036 347 T CA 1.671 63.852 62.100 0.135 0.000 1.148 347 T CB -0.354 68.659 68.868 0.242 0.000 0.863 347 T HN 0.509 nan 8.240 nan 0.000 0.436 348 A N 0.904 123.727 122.820 0.005 0.000 1.930 348 A HA 0.069 4.388 4.320 -0.003 0.000 0.217 348 A C 2.317 179.894 177.584 -0.012 0.000 1.175 348 A CA 1.290 53.329 52.037 0.004 0.000 0.627 348 A CB -0.657 18.306 19.000 -0.060 0.000 0.815 348 A HN 0.450 nan 8.150 nan 0.000 0.443 349 M N -1.558 117.948 119.600 -0.158 0.000 2.108 349 M HA -0.183 4.295 4.480 -0.003 0.000 0.261 349 M C 1.974 178.336 176.300 0.104 0.000 1.066 349 M CA 1.640 56.790 55.300 -0.250 0.000 1.107 349 M CB -0.189 32.011 32.600 -0.667 0.000 1.356 349 M HN 0.676 nan 8.290 nan 0.000 0.406 350 W N 0.311 121.650 121.300 0.066 0.000 2.443 350 W HA -0.048 4.611 4.660 -0.002 0.000 0.296 350 W C 2.375 179.059 176.519 0.276 0.000 1.202 350 W CA 0.808 58.277 57.345 0.207 0.000 1.312 350 W CB -1.124 28.493 29.460 0.262 0.000 1.120 350 W HN 0.252 nan 8.180 nan 0.000 0.536 351 K N 0.701 121.369 120.400 0.447 0.000 2.103 351 K HA -0.173 4.145 4.320 -0.003 0.000 0.207 351 K C 2.021 178.768 176.600 0.244 0.000 1.048 351 K CA 1.827 58.299 56.287 0.309 0.000 0.930 351 K CB -0.305 32.326 32.500 0.219 0.000 0.716 351 K HN -0.040 nan 8.250 nan 0.000 0.444 352 A N -0.133 122.825 122.820 0.230 0.000 2.024 352 A HA -0.164 4.155 4.320 -0.003 0.000 0.220 352 A C 1.073 178.741 177.584 0.139 0.000 1.164 352 A CA 1.178 53.310 52.037 0.158 0.000 0.643 352 A CB -0.612 18.481 19.000 0.155 0.000 0.806 352 A HN 0.568 nan 8.150 nan 0.000 0.451 353 W N -0.889 120.530 121.300 0.198 0.000 3.067 353 W HA 0.334 4.992 4.660 -0.003 0.000 0.417 353 W C 0.668 177.295 176.519 0.180 0.000 1.029 353 W CA -0.017 57.454 57.345 0.211 0.000 1.992 353 W CB 0.072 29.688 29.460 0.261 0.000 1.122 353 W HN 0.475 nan 8.180 nan 0.000 0.681 354 N N 0.911 119.796 118.700 0.308 0.000 2.776 354 N HA -0.215 4.524 4.740 -0.003 0.000 0.249 354 N C -0.891 174.757 175.510 0.230 0.000 1.111 354 N CA 0.773 53.958 53.050 0.224 0.000 0.711 354 N CB -1.549 37.043 38.487 0.175 0.000 1.065 354 N HN 0.174 nan 8.380 nan 0.000 0.556 355 I N 0.408 121.158 120.570 0.299 0.000 2.362 355 I HA 0.343 4.511 4.170 -0.003 0.000 0.289 355 I C 0.071 176.417 176.117 0.382 0.000 0.994 355 I CA -0.425 61.041 61.300 0.277 0.000 1.158 355 I CB 1.475 39.604 38.000 0.214 0.000 1.315 355 I HN -0.039 nan 8.210 nan 0.000 0.451 356 K N 6.972 127.495 120.400 0.204 0.000 2.527 356 K HA 0.363 4.681 4.320 -0.003 0.000 0.260 356 K C -2.136 174.114 176.600 -0.583 0.000 0.937 356 K CA -1.487 54.774 56.287 -0.044 0.000 0.826 356 K CB 2.427 34.914 32.500 -0.022 0.000 1.359 356 K HN 0.128 nan 8.250 nan 0.000 0.434 357 P HA -0.253 nan 4.420 nan 0.000 0.219 357 P C 0.650 177.554 177.300 -0.659 0.000 1.146 357 P CA 1.419 63.498 63.100 -1.702 0.000 0.808 357 P CB 0.272 31.041 31.700 -1.552 0.000 0.779 358 E N 0.039 120.004 120.200 -0.390 0.000 2.482 358 E HA -0.072 4.277 4.350 -0.003 0.000 0.196 358 E C 0.457 176.982 176.600 -0.124 0.000 1.047 358 E CA 0.286 56.568 56.400 -0.196 0.000 0.869 358 E CB -0.335 29.288 29.700 -0.130 0.000 0.836 358 E HN 0.392 nan 8.360 nan 0.000 0.520 359 Q N 0.959 120.681 119.800 -0.130 0.000 2.256 359 Q HA 0.191 4.529 4.340 -0.003 0.000 0.232 359 Q C -0.294 175.685 176.000 -0.035 0.000 0.965 359 Q CA -0.468 55.299 55.803 -0.060 0.000 0.908 359 Q CB 1.066 29.781 28.738 -0.038 0.000 1.209 359 Q HN 0.112 nan 8.270 nan 0.000 0.489 360 Q N 1.316 121.110 119.800 -0.010 0.000 2.293 360 Q HA 0.261 4.599 4.340 -0.003 0.000 0.263 360 Q C -1.458 174.531 176.000 -0.018 0.000 1.002 360 Q CA -0.176 55.631 55.803 0.006 0.000 0.910 360 Q CB 0.560 29.307 28.738 0.015 0.000 1.185 360 Q HN 0.360 nan 8.270 nan 0.000 0.401 361 V N 3.136 123.031 119.914 -0.032 0.000 2.604 361 V HA 0.508 4.626 4.120 -0.003 0.000 0.305 361 V C -0.619 175.325 176.094 -0.251 0.000 1.043 361 V CA -0.695 61.502 62.300 -0.172 0.000 0.888 361 V CB 1.980 33.683 31.823 -0.199 0.000 0.995 361 V HN 0.730 nan 8.190 nan 0.000 0.429 362 S N 3.553 119.072 115.700 -0.302 0.000 2.571 362 S HA 0.819 5.287 4.470 -0.003 0.000 0.284 362 S C -1.290 173.199 174.600 -0.185 0.000 1.128 362 S CA -0.362 57.742 58.200 -0.159 0.000 0.970 362 S CB 0.757 63.981 63.200 0.039 0.000 1.039 362 S HN 0.376 nan 8.310 nan 0.000 0.485 363 F N 4.387 124.437 119.950 0.167 0.000 2.458 363 F HA 0.711 5.237 4.527 -0.003 0.000 0.330 363 F C 0.158 176.101 175.800 0.238 0.000 1.082 363 F CA -0.527 57.540 58.000 0.111 0.000 0.995 363 F CB 1.209 40.226 39.000 0.028 0.000 1.170 363 F HN 0.699 nan 8.300 nan 0.000 0.478 367 T N -3.253 111.271 114.554 -0.050 0.000 3.009 367 T HA 0.496 4.844 4.350 -0.003 0.000 0.267 367 T C 1.606 176.391 174.700 0.142 0.000 0.942 367 T CA 1.565 63.699 62.100 0.056 0.000 0.883 367 T CB 1.194 70.091 68.868 0.049 0.000 1.192 367 T HN 1.922 nan 8.240 nan 0.000 0.524 368 G N -0.113 108.791 108.800 0.173 0.000 2.485 368 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.181 368 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.181 368 G C 0.629 175.681 174.900 0.253 0.000 0.999 368 G CA 0.073 45.290 45.100 0.195 0.000 0.721 368 G HN 0.280 nan 8.290 nan 0.000 0.486 369 W N 1.451 122.725 121.300 -0.042 0.000 2.378 369 W HA 0.203 4.861 4.660 -0.003 0.000 0.313 369 W C 2.714 179.242 176.519 0.014 0.000 1.197 369 W CA 1.752 59.022 57.345 -0.125 0.000 1.304 369 W CB -0.680 28.522 29.460 -0.431 0.000 1.148 369 W HN 0.266 nan 8.180 nan 0.000 0.494 370 R N 0.056 120.788 120.500 0.387 0.000 2.096 370 R HA -0.080 4.259 4.340 -0.003 0.000 0.235 370 R C 2.299 178.620 176.300 0.035 0.000 1.127 370 R CA 1.608 57.874 56.100 0.278 0.000 0.968 370 R CB -1.076 29.379 30.300 0.258 0.000 0.861 370 R HN 0.101 nan 8.270 nan 0.000 0.440 371 A N 0.653 123.508 122.820 0.058 0.000 2.024 371 A HA -0.156 4.163 4.320 -0.003 0.000 0.220 371 A C 2.108 179.673 177.584 -0.032 0.000 1.164 371 A CA 1.722 53.767 52.037 0.013 0.000 0.643 371 A CB -0.336 18.767 19.000 0.172 0.000 0.806 371 A HN 0.236 nan 8.150 nan 0.000 0.451 372 S N -0.977 114.718 115.700 -0.007 0.000 2.414 372 S HA -0.099 4.370 4.470 -0.003 0.000 0.227 372 S C 1.895 176.443 174.600 -0.086 0.000 1.022 372 S CA 1.126 59.313 58.200 -0.021 0.000 0.958 372 S CB -0.111 63.051 63.200 -0.063 0.000 0.797 372 S HN 0.810 nan 8.310 nan 0.000 0.493 373 E N 1.293 121.370 120.200 -0.205 0.000 2.046 373 E HA -0.158 4.191 4.350 -0.003 0.000 0.190 373 E C 2.110 178.226 176.600 -0.806 0.000 0.982 373 E CA 1.691 57.806 56.400 -0.476 0.000 0.800 373 E CB -0.280 29.209 29.700 -0.351 0.000 0.756 373 E HN 0.625 nan 8.360 nan 0.000 0.449 374 T N -0.953 113.159 114.554 -0.737 0.000 2.833 374 T HA -0.208 4.141 4.350 -0.003 0.000 0.269 374 T C 1.746 176.025 174.700 -0.703 0.000 1.054 374 T CA 1.127 62.717 62.100 -0.850 0.000 1.135 374 T CB -0.685 67.530 68.868 -1.089 0.000 0.869 374 T HN 0.299 nan 8.240 nan 0.000 0.466 375 F N 2.071 121.636 119.950 -0.641 0.000 2.095 375 F HA -0.024 4.502 4.527 -0.003 0.000 0.298 375 F C 2.255 178.007 175.800 -0.079 0.000 1.104 375 F CA 1.419 59.312 58.000 -0.178 0.000 1.232 375 F CB -0.355 38.652 39.000 0.012 0.000 0.987 375 F HN -0.005 nan 8.300 nan 0.000 0.475 376 M N -0.808 118.714 119.600 -0.131 0.000 2.229 376 M HA -0.190 4.289 4.480 -0.003 0.000 0.264 376 M C 2.091 178.342 176.300 -0.082 0.000 1.063 376 M CA 1.355 56.570 55.300 -0.141 0.000 1.114 376 M CB -1.461 31.110 32.600 -0.049 0.000 1.387 376 M HN 0.238 nan 8.290 nan 0.000 0.420 377 Y N 0.529 120.749 120.300 -0.134 0.000 2.200 377 Y HA 0.014 4.563 4.550 -0.002 0.000 0.290 377 Y C 2.726 178.548 175.900 -0.130 0.000 1.137 377 Y CA 0.904 58.937 58.100 -0.111 0.000 1.163 377 Y CB -1.630 36.747 38.460 -0.138 0.000 0.988 377 Y HN 0.240 nan 8.280 nan 0.000 0.518 378 A N 0.213 123.020 122.820 -0.021 0.000 1.969 378 A HA -0.181 4.138 4.320 -0.003 0.000 0.218 378 A C 2.416 179.983 177.584 -0.028 0.000 1.169 378 A CA 1.550 53.518 52.037 -0.116 0.000 0.635 378 A CB -0.680 18.310 19.000 -0.018 0.000 0.810 378 A HN 0.419 nan 8.150 nan 0.000 0.445 379 R N -0.210 120.193 120.500 -0.162 0.000 2.066 379 R HA -0.069 4.270 4.340 -0.003 0.000 0.232 379 R C 2.221 178.550 176.300 0.047 0.000 1.131 379 R CA 1.484 57.498 56.100 -0.143 0.000 0.955 379 R CB -0.434 29.648 30.300 -0.364 0.000 0.851 379 R HN 0.382 nan 8.270 nan 0.000 0.432 380 A N 0.735 123.594 122.820 0.065 0.000 1.972 380 A HA -0.121 4.197 4.320 -0.003 0.000 0.219 380 A C 2.074 179.774 177.584 0.193 0.000 1.169 380 A CA 1.441 53.567 52.037 0.148 0.000 0.635 380 A CB -0.352 18.732 19.000 0.140 0.000 0.810 380 A HN 0.403 nan 8.150 nan 0.000 0.446 381 M N -1.402 118.301 119.600 0.172 0.000 2.619 381 M HA 0.141 4.619 4.480 -0.003 0.000 0.251 381 M C 1.311 177.839 176.300 0.381 0.000 1.106 381 M CA 0.938 56.373 55.300 0.224 0.000 1.086 381 M CB 0.204 32.879 32.600 0.126 0.000 1.465 381 M HN 0.628 nan 8.290 nan 0.000 0.506 382 G N -0.752 108.289 108.800 0.401 0.000 2.141 382 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.231 382 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.231 382 G C -0.650 174.504 174.900 0.422 0.000 0.984 382 G CA -0.731 44.607 45.100 0.397 0.000 0.660 382 G HN 0.387 nan 8.290 nan 0.000 0.525 383 W N 1.550 122.930 121.300 0.134 0.000 2.356 383 W HA 0.580 5.238 4.660 -0.003 0.000 0.311 383 W C 1.375 177.944 176.519 0.085 0.000 1.328 383 W CA -0.486 56.933 57.345 0.124 0.000 1.251 383 W CB 0.719 30.279 29.460 0.166 0.000 1.280 383 W HN 0.014 nan 8.180 nan 0.000 0.524 384 K N 1.861 122.372 120.400 0.185 0.000 2.361 384 K HA -0.044 4.274 4.320 -0.003 0.000 0.196 384 K C 0.485 177.165 176.600 0.133 0.000 1.039 384 K CA 0.498 56.865 56.287 0.133 0.000 1.001 384 K CB 0.297 32.844 32.500 0.078 0.000 0.795 384 K HN 0.174 nan 8.250 nan 0.000 0.495 385 N N 1.121 119.908 118.700 0.145 0.000 2.844 385 N HA 0.084 4.822 4.740 -0.003 0.000 0.268 385 N C -1.370 174.248 175.510 0.180 0.000 1.574 385 N CA -0.323 52.809 53.050 0.136 0.000 0.838 385 N CB 0.747 39.280 38.487 0.076 0.000 1.177 385 N HN -0.149 nan 8.380 nan 0.000 0.495 386 V N -0.594 119.475 119.914 0.257 0.000 2.864 386 V HA 0.974 5.092 4.120 -0.003 0.000 0.314 386 V C 0.119 176.522 176.094 0.515 0.000 1.073 386 V CA -0.764 61.733 62.300 0.330 0.000 0.956 386 V CB 1.492 33.544 31.823 0.381 0.000 1.023 386 V HN 0.392 nan 8.190 nan 0.000 0.435 387 S N 1.351 117.327 115.700 0.460 0.000 2.688 387 S HA 0.866 5.334 4.470 -0.003 0.000 0.275 387 S C -1.162 173.601 174.600 0.272 0.000 1.175 387 S CA -0.720 57.671 58.200 0.319 0.000 0.818 387 S CB 1.665 64.972 63.200 0.178 0.000 1.157 387 S HN 1.235 nan 8.310 nan 0.000 0.482 388 V N 2.034 121.991 119.914 0.071 0.000 2.540 388 V HA 0.480 4.598 4.120 -0.003 0.000 0.302 388 V C -1.468 174.736 176.094 0.183 0.000 1.035 388 V CA -0.659 61.722 62.300 0.135 0.000 0.873 388 V CB 1.486 33.298 31.823 -0.017 0.000 0.992 388 V HN 0.873 nan 8.190 nan 0.000 0.428 389 Y N 3.642 124.023 120.300 0.135 0.000 2.595 389 Y HA 0.305 4.853 4.550 -0.003 0.000 0.347 389 Y C 1.132 177.107 175.900 0.125 0.000 1.025 389 Y CA -1.028 57.135 58.100 0.105 0.000 1.295 389 Y CB 0.466 38.983 38.460 0.095 0.000 1.147 389 Y HN 0.800 nan 8.280 nan 0.000 0.515 390 D N 3.664 124.009 120.400 -0.092 0.000 2.116 390 D HA -0.183 4.456 4.640 -0.003 0.000 0.193 390 D C 2.117 178.233 176.300 -0.307 0.000 0.998 390 D CA 2.077 55.990 54.000 -0.146 0.000 0.836 390 D CB -0.188 40.567 40.800 -0.076 0.000 0.951 390 D HN 0.867 nan 8.370 nan 0.000 0.449 391 G N -0.713 107.754 108.800 -0.555 0.000 2.408 391 G HA2 0.130 4.088 3.960 -0.003 0.000 0.217 391 G HA3 0.130 4.088 3.960 -0.003 0.000 0.217 391 G C 1.053 175.723 174.900 -0.383 0.000 1.150 391 G CA 1.128 46.018 45.100 -0.351 0.000 0.776 391 G HN 0.734 nan 8.290 nan 0.000 0.542 392 G N -0.607 107.593 108.800 -0.999 0.000 2.575 392 G HA2 -0.373 3.585 3.960 -0.003 0.000 0.267 392 G HA3 -0.373 3.585 3.960 -0.003 0.000 0.267 392 G C 0.986 175.961 174.900 0.124 0.000 1.264 392 G CA 0.421 45.317 45.100 -0.341 0.000 0.935 392 G HN 0.491 nan 8.290 nan 0.000 0.568 393 W N -0.713 120.680 121.300 0.154 0.000 2.363 393 W HA -0.137 4.522 4.660 -0.002 0.000 0.296 393 W C 2.191 178.857 176.519 0.245 0.000 1.212 393 W CA 2.377 59.852 57.345 0.216 0.000 1.260 393 W CB -0.289 29.304 29.460 0.221 0.000 1.131 393 W HN 0.560 nan 8.180 nan 0.000 0.530 394 Y N 1.718 122.003 120.300 -0.025 0.000 2.165 394 Y HA -0.243 4.305 4.550 -0.002 0.000 0.286 394 Y C 2.554 178.375 175.900 -0.132 0.000 1.155 394 Y CA 2.277 60.304 58.100 -0.122 0.000 1.164 394 Y CB -1.009 37.435 38.460 -0.026 0.000 0.978 394 Y HN 0.124 nan 8.280 nan 0.000 0.513 395 E N -0.782 119.402 120.200 -0.027 0.000 2.028 395 E HA -0.235 4.114 4.350 -0.003 0.000 0.190 395 E C 2.343 178.921 176.600 -0.037 0.000 0.984 395 E CA 0.966 57.313 56.400 -0.088 0.000 0.800 395 E CB -0.731 28.972 29.700 0.006 0.000 0.758 395 E HN 0.606 nan 8.360 nan 0.000 0.448 396 W N 1.702 122.934 121.300 -0.113 0.000 2.302 396 W HA -0.252 4.406 4.660 -0.002 0.000 0.320 396 W C 2.359 178.684 176.519 -0.324 0.000 1.241 396 W CA 2.405 59.669 57.345 -0.135 0.000 1.264 396 W CB -0.455 28.982 29.460 -0.038 0.000 1.154 396 W HN 0.206 nan 8.180 nan 0.000 0.483 397 S N -0.393 115.052 115.700 -0.424 0.000 2.562 397 S HA -0.113 4.355 4.470 -0.003 0.000 0.221 397 S C 1.751 176.126 174.600 -0.376 0.000 0.975 397 S CA 1.008 58.821 58.200 -0.644 0.000 0.918 397 S CB -0.571 61.793 63.200 -1.395 0.000 0.772 397 S HN 0.260 nan 8.310 nan 0.000 0.531 398 S N 0.402 115.923 115.700 -0.299 0.000 2.489 398 S HA 0.040 4.509 4.470 -0.003 0.000 0.228 398 S C 0.355 174.830 174.600 -0.207 0.000 0.995 398 S CA 0.173 58.237 58.200 -0.227 0.000 0.934 398 S CB -0.390 62.655 63.200 -0.259 0.000 0.771 398 S HN 0.487 nan 8.310 nan 0.000 0.522 399 D N 2.373 122.622 120.400 -0.252 0.000 2.392 399 D HA 0.356 4.994 4.640 -0.003 0.000 0.228 399 D C -1.847 174.312 176.300 -0.234 0.000 1.074 399 D CA -2.455 51.403 54.000 -0.237 0.000 0.838 399 D CB 1.929 42.561 40.800 -0.281 0.000 1.067 399 D HN 0.001 nan 8.370 nan 0.000 0.511 400 P HA -0.104 nan 4.420 nan 0.000 0.225 400 P C 0.804 178.032 177.300 -0.121 0.000 1.148 400 P CA 0.792 63.820 63.100 -0.120 0.000 0.779 400 P CB 0.456 32.109 31.700 -0.078 0.000 0.780 401 K N -0.996 119.313 120.400 -0.153 0.000 2.296 401 K HA 0.017 4.335 4.320 -0.003 0.000 0.200 401 K C 0.647 177.132 176.600 -0.192 0.000 1.048 401 K CA 0.159 56.359 56.287 -0.144 0.000 0.966 401 K CB -0.288 32.127 32.500 -0.142 0.000 0.754 401 K HN 0.170 nan 8.250 nan 0.000 0.466 402 N N 2.724 121.223 118.700 -0.335 0.000 2.458 402 N HA 0.042 4.781 4.740 -0.003 0.000 0.258 402 N C -2.559 172.885 175.510 -0.111 0.000 1.219 402 N CA -0.869 51.879 53.050 -0.503 0.000 0.902 402 N CB 0.396 38.111 38.487 -1.287 0.000 1.076 402 N HN -0.019 nan 8.380 nan 0.000 0.455 403 P HA 0.134 nan 4.420 nan 0.000 0.271 403 P C -0.631 176.947 177.300 0.463 0.000 1.216 403 P CA -0.182 63.078 63.100 0.267 0.000 0.776 403 P CB 0.731 32.599 31.700 0.279 0.000 0.881 404 V N 2.275 122.379 119.914 0.317 0.000 2.588 404 V HA 0.648 4.766 4.120 -0.003 0.000 0.304 404 V C 0.186 176.375 176.094 0.159 0.000 1.042 404 V CA -0.836 61.665 62.300 0.336 0.000 0.877 404 V CB 1.625 33.662 31.823 0.356 0.000 0.996 404 V HN 0.710 nan 8.190 nan 0.000 0.425 405 A N 3.285 126.139 122.820 0.056 0.000 2.303 405 A HA 0.894 5.212 4.320 -0.003 0.000 0.317 405 A C -0.065 177.415 177.584 -0.173 0.000 1.149 405 A CA -0.373 51.626 52.037 -0.064 0.000 0.822 405 A CB 1.584 20.510 19.000 -0.123 0.000 1.131 405 A HN 0.728 nan 8.150 nan 0.000 0.493 406 T N -0.422 114.033 114.554 -0.165 0.000 2.896 406 T HA 0.700 5.048 4.350 -0.003 0.000 0.297 406 T C 0.012 174.590 174.700 -0.203 0.000 1.108 406 T CA 0.855 62.837 62.100 -0.197 0.000 1.004 406 T CB 1.341 70.149 68.868 -0.100 0.000 1.159 406 T HN 2.564 nan 8.240 nan 0.000 0.499 407 G N 2.108 110.770 108.800 -0.231 0.000 2.814 407 G HA2 -0.103 3.856 3.960 -0.003 0.000 0.677 407 G HA3 -0.103 3.856 3.960 -0.003 0.000 0.677 407 G C -0.740 174.041 174.900 -0.198 0.000 1.429 407 G CA -0.759 44.237 45.100 -0.173 0.000 0.868 407 G HN 0.750 nan 8.290 nan 0.000 0.553 408 E N 0.969 121.117 120.200 -0.087 0.000 2.452 408 E HA 0.304 4.653 4.350 -0.003 0.000 0.261 408 E C 1.112 177.773 176.600 0.101 0.000 0.987 408 E CA 1.015 57.445 56.400 0.051 0.000 0.926 408 E CB 0.523 30.324 29.700 0.168 0.000 0.934 408 E HN 0.839 nan 8.360 nan 0.000 0.452 409 R N -0.025 120.618 120.500 0.239 0.000 2.753 409 R HA 0.609 4.948 4.340 -0.003 0.000 0.272 409 R C -0.473 176.084 176.300 0.428 0.000 1.034 409 R CA -0.838 55.413 56.100 0.253 0.000 0.869 409 R CB 0.512 30.913 30.300 0.168 0.000 1.264 409 R HN 0.473 nan 8.270 nan 0.000 0.481 410 G N 1.047 109.975 108.800 0.213 0.000 3.016 410 G HA2 0.699 4.657 3.960 -0.003 0.000 0.270 410 G HA3 0.699 4.657 3.960 -0.003 0.000 0.270 410 G C -2.312 172.410 174.900 -0.297 0.000 1.352 410 G CA -1.447 43.620 45.100 -0.057 0.000 1.060 410 G HN 0.431 nan 8.290 nan 0.000 0.538 411 P HA 0.000 nan 4.420 nan 0.000 0.216 411 P CA 0.000 62.779 63.100 -0.536 0.000 0.800 411 P CB 0.000 31.371 31.700 -0.548 0.000 0.726