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 3ju6_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANLNQKKYPA KDDFPNFEGH KSLLSKYLTA DXYAKLRDVA TPSGYTLDRA DATA SEQUENCE IQNGVDNPDF HLGLLAGDEE TYTVFADLFD PVIEEYHNGF KKTDNHKTDL DATA SEQUENCE DASKILDDVL DPAYVISSRV RTGRNIRGXA LSPHVCRSER RAIEKXVSEA DATA SEQUENCE LNSLAADLKG KYYSLXKXDE KTQQQLIDDH FLFDRPVSRH FTSGGXARDF DATA SEQUENCE PDGRGIWHND KKNFLVWINE EDHTRIISXQ XGGNXKEVFE RFTRGLTEVE DATA SEQUENCE KHIKDKTGKE FXKNDHLGFV LTCPSNLGTG VRCSVHAKLP HXAKDKRFEE DATA SEQUENCE ICTKXRLQKR GTSXXXXXXX GGVYDISNLD RLGSSEVEQV NCVIKGVKVL DATA SEQUENCE IEXEKKLEKG ESIDDLVPK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.601 177.584 0.029 0.000 1.274 2 A CA 0.000 52.057 52.037 0.034 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 N N 0.915 119.625 118.700 0.016 0.000 2.411 3 N HA 0.289 5.029 4.740 -0.001 0.000 0.259 3 N C 0.549 176.075 175.510 0.027 0.000 1.103 3 N CA -0.264 52.796 53.050 0.016 0.000 0.954 3 N CB 0.551 39.037 38.487 -0.002 0.000 1.085 3 N HN 0.566 nan 8.380 nan 0.000 0.485 4 L N 2.746 123.990 121.223 0.036 0.000 2.465 4 L HA 0.001 4.340 4.340 -0.001 0.000 0.224 4 L C 1.368 178.277 176.870 0.064 0.000 1.145 4 L CA 0.300 55.167 54.840 0.044 0.000 0.834 4 L CB -0.177 41.906 42.059 0.040 0.000 0.944 4 L HN 0.470 nan 8.230 nan 0.000 0.451 5 N N -0.120 118.626 118.700 0.076 0.000 2.376 5 N HA -0.160 4.580 4.740 -0.001 0.000 0.177 5 N C 1.747 177.381 175.510 0.208 0.000 1.024 5 N CA 0.549 53.682 53.050 0.138 0.000 0.893 5 N CB -0.041 38.531 38.487 0.142 0.000 0.980 5 N HN 0.409 nan 8.380 nan 0.000 0.439 6 Q N 1.915 121.779 119.800 0.107 0.000 2.096 6 Q HA -0.218 4.121 4.340 -0.001 0.000 0.208 6 Q C 1.632 177.737 176.000 0.175 0.000 0.993 6 Q CA 1.990 57.847 55.803 0.090 0.000 0.862 6 Q CB -0.024 28.728 28.738 0.023 0.000 0.915 6 Q HN 0.453 nan 8.270 nan 0.000 0.416 7 K N -0.287 120.186 120.400 0.122 0.000 2.515 7 K HA -0.114 4.206 4.320 -0.001 0.000 0.196 7 K C 1.139 177.798 176.600 0.099 0.000 1.038 7 K CA 1.204 57.548 56.287 0.094 0.000 0.967 7 K CB 0.062 32.594 32.500 0.053 0.000 0.780 7 K HN 0.177 nan 8.250 nan 0.000 0.483 8 K N 0.034 120.516 120.400 0.136 0.000 2.426 8 K HA 0.054 4.374 4.320 -0.001 0.000 0.193 8 K C -0.249 176.301 176.600 -0.083 0.000 1.028 8 K CA 0.276 56.571 56.287 0.013 0.000 1.047 8 K CB 0.022 32.498 32.500 -0.040 0.000 0.821 8 K HN 0.103 nan 8.250 nan 0.000 0.513 9 Y N 1.525 121.834 120.300 0.016 0.000 2.419 9 Y HA 0.230 4.780 4.550 -0.001 0.000 0.328 9 Y C -2.047 173.870 175.900 0.027 0.000 1.162 9 Y CA -2.957 55.157 58.100 0.022 0.000 1.174 9 Y CB 0.695 39.172 38.460 0.028 0.000 1.228 9 Y HN -0.087 nan 8.280 nan 0.000 0.473 10 P HA 0.061 nan 4.420 nan 0.000 0.271 10 P C -0.161 177.233 177.300 0.157 0.000 1.216 10 P CA 0.120 63.292 63.100 0.120 0.000 0.776 10 P CB 1.466 33.220 31.700 0.090 0.000 0.881 11 A N 4.123 127.021 122.820 0.130 0.000 1.908 11 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 11 A C 2.214 179.958 177.584 0.267 0.000 1.181 11 A CA 1.988 54.135 52.037 0.185 0.000 0.627 11 A CB -1.155 17.917 19.000 0.120 0.000 0.818 11 A HN 0.637 nan 8.150 nan 0.000 0.445 12 K N -0.510 119.993 120.400 0.173 0.000 2.107 12 K HA -0.275 4.044 4.320 -0.001 0.000 0.211 12 K C 1.005 177.705 176.600 0.167 0.000 1.049 12 K CA 2.094 58.468 56.287 0.145 0.000 0.927 12 K CB -0.287 32.261 32.500 0.080 0.000 0.714 12 K HN 0.435 nan 8.250 nan 0.000 0.452 13 D N 0.343 120.834 120.400 0.153 0.000 2.317 13 D HA -0.083 4.557 4.640 -0.001 0.000 0.211 13 D C 1.064 177.412 176.300 0.080 0.000 0.966 13 D CA 0.794 54.864 54.000 0.116 0.000 0.876 13 D CB 0.028 40.920 40.800 0.152 0.000 0.927 13 D HN 0.273 nan 8.370 nan 0.000 0.519 14 D N -0.655 119.837 120.400 0.153 0.000 2.367 14 D HA -0.032 4.608 4.640 -0.001 0.000 0.207 14 D C 0.210 176.514 176.300 0.008 0.000 1.034 14 D CA -0.268 53.813 54.000 0.135 0.000 0.861 14 D CB 0.271 41.242 40.800 0.285 0.000 0.943 14 D HN 0.089 nan 8.370 nan 0.000 0.515 15 F N 2.986 122.835 119.950 -0.168 0.000 2.571 15 F HA 0.166 4.693 4.527 -0.000 0.000 0.384 15 F C -1.933 173.548 175.800 -0.531 0.000 1.058 15 F CA -1.898 55.779 58.000 -0.539 0.000 1.200 15 F CB 0.366 39.228 39.000 -0.230 0.000 1.077 15 F HN -0.217 nan 8.300 nan 0.000 0.558 16 P HA 0.010 nan 4.420 nan 0.000 0.267 16 P C -1.056 175.310 177.300 -1.557 0.000 1.200 16 P CA -0.095 62.158 63.100 -1.411 0.000 0.772 16 P CB 0.440 31.127 31.700 -1.689 0.000 0.855 17 N N 1.585 119.685 118.700 -0.999 0.000 2.414 17 N HA 0.154 4.893 4.740 -0.001 0.000 0.256 17 N C -0.696 174.353 175.510 -0.768 0.000 1.029 17 N CA -0.202 52.458 53.050 -0.651 0.000 0.948 17 N CB -0.248 38.048 38.487 -0.318 0.000 1.102 17 N HN 0.159 nan 8.380 nan 0.000 0.496 18 F N 0.814 120.507 119.950 -0.427 0.000 2.660 18 F HA 0.235 4.761 4.527 -0.002 0.000 0.297 18 F C 1.111 176.889 175.800 -0.038 0.000 1.132 18 F CA -0.344 57.365 58.000 -0.485 0.000 1.372 18 F CB -0.231 38.521 39.000 -0.413 0.000 1.003 18 F HN 0.457 nan 8.300 nan 0.000 0.524 19 E N 0.358 120.642 120.200 0.141 0.000 2.328 19 E HA 0.321 4.670 4.350 -0.001 0.000 0.265 19 E C 1.232 177.938 176.600 0.177 0.000 1.057 19 E CA 0.811 57.293 56.400 0.137 0.000 0.916 19 E CB 0.067 29.800 29.700 0.054 0.000 0.993 19 E HN 0.578 nan 8.360 nan 0.000 0.446 20 G N 4.221 113.100 108.800 0.131 0.000 2.234 20 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.235 20 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.235 20 G C 0.124 175.044 174.900 0.033 0.000 0.997 20 G CA -0.091 45.041 45.100 0.053 0.000 0.623 20 G HN 0.728 nan 8.290 nan 0.000 0.514 21 H N 1.024 120.117 119.070 0.039 0.000 2.790 21 H HA 0.332 4.888 4.556 0.001 0.000 0.358 21 H C 0.377 175.715 175.328 0.016 0.000 1.103 21 H CA 0.729 56.806 56.048 0.047 0.000 1.426 21 H CB 0.597 30.440 29.762 0.135 0.000 1.424 21 H HN 0.255 nan 8.280 nan 0.000 0.599 22 K N 2.055 122.510 120.400 0.091 0.000 3.278 22 K HA 0.168 4.488 4.320 -0.001 0.000 0.200 22 K C -0.481 176.148 176.600 0.049 0.000 1.107 22 K CA -0.267 56.056 56.287 0.061 0.000 0.923 22 K CB 0.769 33.310 32.500 0.068 0.000 0.787 22 K HN 0.499 nan 8.250 nan 0.000 0.481 23 S N -1.042 114.660 115.700 0.004 0.000 2.689 23 S HA 0.442 4.911 4.470 -0.001 0.000 0.306 23 S C 0.890 175.378 174.600 -0.185 0.000 1.104 23 S CA -0.960 57.194 58.200 -0.076 0.000 0.973 23 S CB 1.150 64.360 63.200 0.016 0.000 1.121 23 S HN 0.204 nan 8.310 nan 0.000 0.523 24 L N 0.706 121.797 121.223 -0.220 0.000 2.395 24 L HA 0.075 4.414 4.340 -0.001 0.000 0.218 24 L C 2.201 179.015 176.870 -0.094 0.000 1.130 24 L CA 0.377 55.142 54.840 -0.126 0.000 0.826 24 L CB -0.589 41.460 42.059 -0.016 0.000 0.941 24 L HN 0.714 nan 8.230 nan 0.000 0.451 25 L N 0.137 121.260 121.223 -0.166 0.000 2.005 25 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 25 L C 2.743 179.297 176.870 -0.526 0.000 1.072 25 L CA 2.323 57.026 54.840 -0.229 0.000 0.744 25 L CB -0.741 41.226 42.059 -0.152 0.000 0.895 25 L HN 0.289 nan 8.230 nan 0.000 0.433 26 S N -0.746 114.496 115.700 -0.763 0.000 2.399 26 S HA -0.269 4.200 4.470 -0.001 0.000 0.231 26 S C 2.093 176.253 174.600 -0.735 0.000 1.022 26 S CA 1.373 58.755 58.200 -1.364 0.000 0.983 26 S CB -0.730 62.006 63.200 -0.774 0.000 0.803 26 S HN 0.664 nan 8.310 nan 0.000 0.480 27 K N -0.338 119.767 120.400 -0.491 0.000 2.167 27 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 27 K C 1.264 177.528 176.600 -0.560 0.000 1.052 27 K CA 0.998 56.985 56.287 -0.501 0.000 0.956 27 K CB -0.164 31.979 32.500 -0.595 0.000 0.735 27 K HN 0.479 nan 8.250 nan 0.000 0.451 28 Y N 0.087 120.289 120.300 -0.162 0.000 2.507 28 Y HA 0.179 4.729 4.550 -0.001 0.000 0.263 28 Y C 0.247 176.115 175.900 -0.054 0.000 1.093 28 Y CA -0.564 57.486 58.100 -0.085 0.000 1.285 28 Y CB 0.407 38.830 38.460 -0.062 0.000 1.115 28 Y HN -0.024 nan 8.280 nan 0.000 0.533 29 L N 2.583 123.823 121.223 0.027 0.000 2.363 29 L HA 0.283 4.623 4.340 -0.001 0.000 0.286 29 L C 0.573 177.572 176.870 0.215 0.000 1.106 29 L CA -0.215 54.700 54.840 0.125 0.000 0.859 29 L CB -0.367 41.770 42.059 0.131 0.000 1.223 29 L HN 0.174 nan 8.230 nan 0.000 0.446 30 T N 1.422 116.078 114.554 0.169 0.000 2.810 30 T HA 0.571 4.920 4.350 -0.001 0.000 0.277 30 T C 1.272 175.918 174.700 -0.091 0.000 0.973 30 T CA -0.190 61.956 62.100 0.076 0.000 0.949 30 T CB 1.133 70.009 68.868 0.014 0.000 1.075 30 T HN 0.584 nan 8.240 nan 0.000 0.537 31 A N 0.190 122.702 122.820 -0.513 0.000 1.930 31 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 31 A C 1.106 178.539 177.584 -0.251 0.000 1.175 31 A CA 0.844 52.363 52.037 -0.864 0.000 0.627 31 A CB -0.791 17.700 19.000 -0.847 0.000 0.815 31 A HN 0.857 nan 8.150 nan 0.000 0.443 35 A N 1.164 124.020 122.820 0.061 0.000 2.070 35 A HA -0.113 4.206 4.320 -0.001 0.000 0.220 35 A C 2.067 179.623 177.584 -0.046 0.000 1.159 35 A CA 1.899 53.928 52.037 -0.012 0.000 0.656 35 A CB -0.512 18.501 19.000 0.022 0.000 0.800 35 A HN 0.443 nan 8.150 nan 0.000 0.453 36 K N -0.424 119.968 120.400 -0.015 0.000 2.186 36 K HA 0.099 4.418 4.320 -0.001 0.000 0.202 36 K C 0.994 177.601 176.600 0.012 0.000 1.052 36 K CA 0.960 57.251 56.287 0.007 0.000 0.965 36 K CB -0.092 32.431 32.500 0.039 0.000 0.746 36 K HN 0.509 nan 8.250 nan 0.000 0.457 37 L N -0.173 121.052 121.223 0.004 0.000 2.766 37 L HA 0.281 4.621 4.340 -0.001 0.000 0.242 37 L C 2.033 178.895 176.870 -0.013 0.000 1.136 37 L CA -0.304 54.591 54.840 0.092 0.000 0.933 37 L CB 0.108 42.334 42.059 0.279 0.000 1.241 37 L HN 0.008 nan 8.230 nan 0.000 0.522 38 R N 1.281 121.633 120.500 -0.248 0.000 2.091 38 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 38 R C 0.587 176.811 176.300 -0.126 0.000 1.136 38 R CA 1.757 57.639 56.100 -0.363 0.000 0.959 38 R CB 0.124 30.081 30.300 -0.572 0.000 0.856 38 R HN 0.358 nan 8.270 nan 0.000 0.437 39 D N 0.172 120.539 120.400 -0.055 0.000 2.388 39 D HA 0.082 4.721 4.640 -0.001 0.000 0.221 39 D C -0.532 175.787 176.300 0.032 0.000 1.133 39 D CA 0.098 54.096 54.000 -0.004 0.000 0.831 39 D CB 0.907 41.705 40.800 -0.002 0.000 0.962 39 D HN -0.021 nan 8.370 nan 0.000 0.502 40 V N 1.344 121.303 119.914 0.075 0.000 2.350 40 V HA 0.615 4.734 4.120 -0.001 0.000 0.276 40 V C 0.375 176.546 176.094 0.128 0.000 1.028 40 V CA -0.746 61.599 62.300 0.076 0.000 0.860 40 V CB 1.223 33.083 31.823 0.061 0.000 0.990 40 V HN 0.094 nan 8.190 nan 0.000 0.453 41 A N 3.774 126.627 122.820 0.055 0.000 2.346 41 A HA 0.907 5.226 4.320 -0.001 0.000 0.313 41 A C 0.392 177.957 177.584 -0.032 0.000 1.140 41 A CA -0.328 51.754 52.037 0.076 0.000 0.826 41 A CB 1.403 20.452 19.000 0.081 0.000 1.332 41 A HN 0.847 nan 8.150 nan 0.000 0.457 42 T N -1.491 113.060 114.554 -0.005 0.000 2.788 42 T HA 0.383 4.732 4.350 -0.001 0.000 0.287 42 T C -1.925 172.783 174.700 0.013 0.000 1.007 42 T CA -0.938 61.139 62.100 -0.038 0.000 1.005 42 T CB 0.297 69.171 68.868 0.011 0.000 1.012 42 T HN 0.282 nan 8.240 nan 0.000 0.530 43 P HA -0.066 nan 4.420 nan 0.000 0.219 43 P C 1.625 178.965 177.300 0.067 0.000 1.146 43 P CA 1.113 64.230 63.100 0.028 0.000 0.808 43 P CB -0.072 31.639 31.700 0.017 0.000 0.779 44 S N -2.074 113.686 115.700 0.099 0.000 2.558 44 S HA 0.253 4.723 4.470 -0.001 0.000 0.217 44 S C 1.506 176.266 174.600 0.267 0.000 0.975 44 S CA 0.471 58.777 58.200 0.176 0.000 0.912 44 S CB -0.991 62.342 63.200 0.221 0.000 0.776 44 S HN 0.263 nan 8.310 nan 0.000 0.526 45 G N 0.117 109.024 108.800 0.179 0.000 2.140 45 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.211 45 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.211 45 G C -0.351 174.625 174.900 0.126 0.000 1.013 45 G CA -0.046 45.161 45.100 0.178 0.000 0.705 45 G HN 0.580 nan 8.290 nan 0.000 0.508 46 Y N 2.643 122.839 120.300 -0.173 0.000 2.316 46 Y HA 0.568 5.118 4.550 -0.001 0.000 0.331 46 Y C 1.158 177.074 175.900 0.026 0.000 1.083 46 Y CA 0.087 58.002 58.100 -0.307 0.000 1.206 46 Y CB 0.969 39.191 38.460 -0.396 0.000 1.195 46 Y HN 0.432 nan 8.280 nan 0.000 0.497 47 T N 2.720 117.049 114.554 -0.374 0.000 2.897 47 T HA 0.214 4.563 4.350 -0.001 0.000 0.278 47 T C 0.812 175.263 174.700 -0.416 0.000 0.981 47 T CA -0.729 61.255 62.100 -0.193 0.000 0.973 47 T CB 1.190 69.966 68.868 -0.154 0.000 1.092 47 T HN 0.663 nan 8.240 nan 0.000 0.543 48 L N 0.432 121.423 121.223 -0.387 0.000 2.056 48 L HA 0.092 4.432 4.340 -0.001 0.000 0.207 48 L C 1.896 178.540 176.870 -0.378 0.000 1.078 48 L CA 1.914 56.323 54.840 -0.718 0.000 0.749 48 L CB -1.158 40.580 42.059 -0.536 0.000 0.901 48 L HN 0.722 nan 8.230 nan 0.000 0.433 49 D N -0.509 119.759 120.400 -0.220 0.000 2.097 49 D HA -0.148 4.491 4.640 -0.001 0.000 0.195 49 D C 2.265 178.451 176.300 -0.189 0.000 0.989 49 D CA 0.999 54.923 54.000 -0.127 0.000 0.827 49 D CB -0.102 40.655 40.800 -0.072 0.000 0.966 49 D HN 0.223 nan 8.370 nan 0.000 0.456 50 R N 0.507 120.825 120.500 -0.304 0.000 2.105 50 R HA -0.029 4.311 4.340 -0.001 0.000 0.239 50 R C 2.103 178.241 176.300 -0.271 0.000 1.135 50 R CA 1.030 56.937 56.100 -0.323 0.000 0.967 50 R CB -0.620 29.333 30.300 -0.580 0.000 0.861 50 R HN 0.156 nan 8.270 nan 0.000 0.442 51 A N 1.588 124.172 122.820 -0.393 0.000 1.930 51 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 51 A C 2.071 179.634 177.584 -0.035 0.000 1.175 51 A CA 1.325 53.315 52.037 -0.079 0.000 0.627 51 A CB -0.357 18.565 19.000 -0.129 0.000 0.815 51 A HN 0.440 nan 8.150 nan 0.000 0.443 52 I N -3.876 116.635 120.570 -0.097 0.000 3.956 52 I HA 0.201 4.371 4.170 -0.001 0.000 0.333 52 I C 1.789 177.886 176.117 -0.033 0.000 1.302 52 I CA 0.519 61.788 61.300 -0.052 0.000 1.122 52 I CB 0.062 38.039 38.000 -0.037 0.000 1.013 52 I HN 0.125 nan 8.210 nan 0.000 0.405 53 Q N 2.445 122.217 119.800 -0.046 0.000 2.152 53 Q HA -0.270 4.069 4.340 -0.001 0.000 0.206 53 Q C 1.935 177.921 176.000 -0.023 0.000 0.985 53 Q CA 2.301 58.079 55.803 -0.042 0.000 0.863 53 Q CB -0.560 28.156 28.738 -0.036 0.000 0.904 53 Q HN 0.709 nan 8.270 nan 0.000 0.422 54 N N -1.461 117.241 118.700 0.004 0.000 2.060 54 N HA -0.183 4.557 4.740 -0.001 0.000 0.195 54 N C 1.543 177.074 175.510 0.036 0.000 1.028 54 N CA 1.504 54.578 53.050 0.039 0.000 0.861 54 N CB -0.280 38.251 38.487 0.074 0.000 1.029 54 N HN 0.412 nan 8.380 nan 0.000 0.428 55 G N 0.055 108.891 108.800 0.060 0.000 2.492 55 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.214 55 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.214 55 G C 1.657 176.627 174.900 0.117 0.000 1.147 55 G CA 0.201 45.351 45.100 0.084 0.000 0.809 55 G HN 0.204 nan 8.290 nan 0.000 0.533 56 V N 1.468 121.419 119.914 0.061 0.000 2.469 56 V HA -0.148 3.972 4.120 -0.001 0.000 0.251 56 V C 2.316 178.420 176.094 0.016 0.000 1.064 56 V CA 2.149 64.457 62.300 0.013 0.000 1.066 56 V CB -0.339 31.392 31.823 -0.154 0.000 0.667 56 V HN 0.221 nan 8.190 nan 0.000 0.461 57 D N -0.131 120.231 120.400 -0.063 0.000 2.277 57 D HA -0.003 4.637 4.640 -0.001 0.000 0.208 57 D C 0.649 176.808 176.300 -0.234 0.000 0.962 57 D CA 0.732 54.658 54.000 -0.123 0.000 0.865 57 D CB -0.019 40.715 40.800 -0.110 0.000 0.939 57 D HN 0.446 nan 8.370 nan 0.000 0.510 58 N N 0.418 118.905 118.700 -0.355 0.000 2.690 58 N HA 0.101 4.841 4.740 -0.001 0.000 0.255 58 N C -2.254 172.981 175.510 -0.459 0.000 1.195 58 N CA -0.912 51.762 53.050 -0.626 0.000 0.790 58 N CB 2.311 39.835 38.487 -1.605 0.000 1.216 58 N HN -0.008 nan 8.380 nan 0.000 0.528 59 P HA -0.103 nan 4.420 nan 0.000 0.226 59 P C 0.167 177.352 177.300 -0.191 0.000 1.146 59 P CA 1.153 63.889 63.100 -0.605 0.000 0.773 59 P CB 0.576 31.636 31.700 -1.066 0.000 0.772 60 D N -1.613 118.737 120.400 -0.083 0.000 2.349 60 D HA 0.076 4.715 4.640 -0.001 0.000 0.214 60 D C 0.419 176.921 176.300 0.337 0.000 1.063 60 D CA -0.015 54.050 54.000 0.108 0.000 0.847 60 D CB -0.139 40.725 40.800 0.106 0.000 0.933 60 D HN 0.060 nan 8.370 nan 0.000 0.513 61 F N 0.950 120.932 119.950 0.054 0.000 2.495 61 F HA 0.056 4.581 4.527 -0.002 0.000 0.365 61 F C 1.884 177.748 175.800 0.107 0.000 1.090 61 F CA -0.783 57.272 58.000 0.091 0.000 1.235 61 F CB 0.613 39.674 39.000 0.103 0.000 1.119 61 F HN -0.006 nan 8.300 nan 0.000 0.562 62 H N 2.917 122.100 119.070 0.187 0.000 2.353 62 H HA -0.076 4.479 4.556 -0.002 0.000 0.300 62 H C 1.566 176.966 175.328 0.120 0.000 1.090 62 H CA 2.197 58.324 56.048 0.132 0.000 1.327 62 H CB 0.286 30.118 29.762 0.116 0.000 1.383 62 H HN 0.588 nan 8.280 nan 0.000 0.508 63 L N -2.342 118.919 121.223 0.063 0.000 2.265 63 L HA 0.219 4.559 4.340 -0.001 0.000 0.195 63 L C 1.825 178.710 176.870 0.026 0.000 1.083 63 L CA 0.629 55.453 54.840 -0.027 0.000 0.798 63 L CB -0.398 41.636 42.059 -0.042 0.000 0.989 63 L HN 0.542 nan 8.230 nan 0.000 0.472 64 G N 1.291 110.179 108.800 0.147 0.000 2.160 64 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.251 64 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.251 64 G C -0.452 174.488 174.900 0.067 0.000 1.008 64 G CA 0.063 45.264 45.100 0.168 0.000 0.724 64 G HN 0.107 nan 8.290 nan 0.000 0.514 65 L N -0.211 121.035 121.223 0.039 0.000 2.410 65 L HA 0.838 5.177 4.340 -0.001 0.000 0.270 65 L C -0.304 176.633 176.870 0.112 0.000 0.983 65 L CA -0.930 53.904 54.840 -0.010 0.000 0.822 65 L CB 1.965 43.885 42.059 -0.230 0.000 1.285 65 L HN 0.146 nan 8.230 nan 0.000 0.409 66 L N 3.511 124.831 121.223 0.161 0.000 2.439 66 L HA 0.720 5.060 4.340 -0.001 0.000 0.270 66 L C -0.208 176.785 176.870 0.205 0.000 0.972 66 L CA -0.693 54.239 54.840 0.153 0.000 0.836 66 L CB 2.006 44.086 42.059 0.035 0.000 1.255 66 L HN 0.721 nan 8.230 nan 0.000 0.404 67 A N 1.699 124.559 122.820 0.067 0.000 2.371 67 A HA 0.589 4.908 4.320 -0.001 0.000 0.257 67 A C 1.003 178.373 177.584 -0.357 0.000 1.089 67 A CA 0.353 52.289 52.037 -0.167 0.000 0.794 67 A CB 0.901 19.574 19.000 -0.544 0.000 1.029 67 A HN 0.919 nan 8.150 nan 0.000 0.488 68 G N 0.181 108.435 108.800 -0.911 0.000 3.020 68 G HA2 0.425 4.385 3.960 -0.001 0.000 0.217 68 G HA3 0.425 4.385 3.960 -0.001 0.000 0.217 68 G C -0.199 174.385 174.900 -0.525 0.000 1.144 68 G CA 0.781 45.175 45.100 -1.177 0.000 0.760 68 G HN 0.946 nan 8.290 nan 0.000 0.548 69 D N -2.702 117.478 120.400 -0.367 0.000 2.764 69 D HA 0.052 4.691 4.640 -0.001 0.000 0.293 69 D C 0.556 176.806 176.300 -0.083 0.000 1.287 69 D CA -0.683 53.236 54.000 -0.135 0.000 0.768 69 D CB 0.507 41.270 40.800 -0.062 0.000 1.288 69 D HN -0.094 nan 8.370 nan 0.000 0.426 70 E N -0.560 119.647 120.200 0.011 0.000 2.077 70 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 70 E C 0.833 177.466 176.600 0.056 0.000 0.989 70 E CA 1.341 57.791 56.400 0.084 0.000 0.800 70 E CB 0.083 29.823 29.700 0.067 0.000 0.746 70 E HN 0.457 nan 8.360 nan 0.000 0.452 71 E N -0.218 119.978 120.200 -0.006 0.000 2.333 71 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 71 E C 1.786 178.319 176.600 -0.111 0.000 1.007 71 E CA 1.278 57.653 56.400 -0.041 0.000 0.845 71 E CB -0.182 29.490 29.700 -0.047 0.000 0.766 71 E HN 0.223 nan 8.360 nan 0.000 0.507 72 T N -0.073 114.393 114.554 -0.147 0.000 2.833 72 T HA -0.163 4.186 4.350 -0.001 0.000 0.269 72 T C 1.063 175.524 174.700 -0.398 0.000 1.054 72 T CA 1.095 63.086 62.100 -0.181 0.000 1.135 72 T CB -0.340 68.390 68.868 -0.230 0.000 0.869 72 T HN 0.267 nan 8.240 nan 0.000 0.466 73 Y N 1.567 121.658 120.300 -0.347 0.000 2.373 73 Y HA -0.037 4.512 4.550 -0.001 0.000 0.293 73 Y C 2.797 178.637 175.900 -0.100 0.000 1.129 73 Y CA 0.763 58.639 58.100 -0.373 0.000 1.226 73 Y CB -0.588 37.713 38.460 -0.266 0.000 1.000 73 Y HN 0.224 nan 8.280 nan 0.000 0.549 74 T N -2.067 112.508 114.554 0.036 0.000 3.021 74 T HA -0.022 4.328 4.350 -0.001 0.000 0.245 74 T C 2.058 176.723 174.700 -0.057 0.000 1.028 74 T CA 0.781 62.895 62.100 0.024 0.000 1.139 74 T CB -0.602 68.271 68.868 0.009 0.000 0.884 74 T HN 0.019 nan 8.240 nan 0.000 0.457 75 V N 0.929 120.718 119.914 -0.209 0.000 2.427 75 V HA -0.019 4.101 4.120 -0.001 0.000 0.248 75 V C 0.895 176.711 176.094 -0.463 0.000 1.051 75 V CA 1.381 63.415 62.300 -0.442 0.000 1.048 75 V CB -0.589 30.761 31.823 -0.787 0.000 0.666 75 V HN 0.439 nan 8.190 nan 0.000 0.456 76 F N -0.411 119.607 119.950 0.113 0.000 2.928 76 F HA 0.591 5.117 4.527 -0.000 0.000 0.337 76 F C 1.434 177.422 175.800 0.313 0.000 1.259 76 F CA -0.343 57.788 58.000 0.218 0.000 1.267 76 F CB -0.612 38.585 39.000 0.328 0.000 0.986 76 F HN -0.021 nan 8.300 nan 0.000 0.507 77 A N -0.326 122.679 122.820 0.309 0.000 1.933 77 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 77 A C 2.020 179.759 177.584 0.259 0.000 1.175 77 A CA 1.846 54.057 52.037 0.291 0.000 0.628 77 A CB -0.367 18.737 19.000 0.174 0.000 0.814 77 A HN 0.267 nan 8.150 nan 0.000 0.444 78 D N -0.766 119.763 120.400 0.215 0.000 2.221 78 D HA -0.125 4.514 4.640 -0.001 0.000 0.204 78 D C 1.669 178.058 176.300 0.149 0.000 0.982 78 D CA 1.222 55.318 54.000 0.159 0.000 0.857 78 D CB -0.121 40.767 40.800 0.146 0.000 0.934 78 D HN 0.426 nan 8.370 nan 0.000 0.475 79 L N -1.344 119.997 121.223 0.196 0.000 2.286 79 L HA 0.162 4.501 4.340 -0.001 0.000 0.203 79 L C 1.786 178.661 176.870 0.009 0.000 1.068 79 L CA 0.951 55.843 54.840 0.087 0.000 0.811 79 L CB -0.417 41.666 42.059 0.041 0.000 0.989 79 L HN -0.162 nan 8.230 nan 0.000 0.467 80 F N 0.553 120.587 119.950 0.140 0.000 2.146 80 F HA -0.171 4.356 4.527 -0.001 0.000 0.298 80 F C 2.231 178.120 175.800 0.148 0.000 1.096 80 F CA 1.599 59.700 58.000 0.169 0.000 1.275 80 F CB -0.450 38.709 39.000 0.264 0.000 1.008 80 F HN 0.157 nan 8.300 nan 0.000 0.480 81 D N 0.582 121.165 120.400 0.305 0.000 2.092 81 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 81 D C -0.400 175.931 176.300 0.051 0.000 0.994 81 D CA 1.812 55.940 54.000 0.213 0.000 0.828 81 D CB -2.058 38.844 40.800 0.169 0.000 0.963 81 D HN 0.216 nan 8.370 nan 0.000 0.450 82 P HA -0.042 nan 4.420 nan 0.000 0.223 82 P C 1.697 178.624 177.300 -0.622 0.000 1.151 82 P CA 0.709 63.503 63.100 -0.510 0.000 0.787 82 P CB 0.259 31.453 31.700 -0.844 0.000 0.788 83 V N 0.069 119.799 119.914 -0.307 0.000 2.407 83 V HA -0.130 3.990 4.120 -0.001 0.000 0.245 83 V C 2.685 178.845 176.094 0.110 0.000 1.041 83 V CA 1.171 63.433 62.300 -0.062 0.000 1.040 83 V CB -0.776 31.020 31.823 -0.044 0.000 0.671 83 V HN -0.024 nan 8.190 nan 0.000 0.455 84 I N -0.039 120.645 120.570 0.191 0.000 2.315 84 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 84 I C 2.553 178.883 176.117 0.356 0.000 1.117 84 I CA 1.565 63.073 61.300 0.346 0.000 1.404 84 I CB -0.182 38.050 38.000 0.386 0.000 1.071 84 I HN 0.386 nan 8.210 nan 0.000 0.419 85 E N 0.857 121.197 120.200 0.233 0.000 2.051 85 E HA -0.303 4.047 4.350 -0.001 0.000 0.192 85 E C 2.097 178.811 176.600 0.190 0.000 0.991 85 E CA 1.563 58.090 56.400 0.211 0.000 0.799 85 E CB 0.048 29.805 29.700 0.095 0.000 0.748 85 E HN 0.438 nan 8.360 nan 0.000 0.449 86 E N -0.729 119.563 120.200 0.154 0.000 2.047 86 E HA -0.225 4.125 4.350 -0.001 0.000 0.191 86 E C 1.978 178.677 176.600 0.164 0.000 0.987 86 E CA 1.024 57.530 56.400 0.178 0.000 0.799 86 E CB -0.254 29.600 29.700 0.256 0.000 0.752 86 E HN 0.345 nan 8.360 nan 0.000 0.449 87 Y N 0.437 120.776 120.300 0.064 0.000 2.181 87 Y HA -0.178 4.371 4.550 -0.002 0.000 0.288 87 Y C 1.578 177.387 175.900 -0.151 0.000 1.146 87 Y CA 1.783 59.856 58.100 -0.045 0.000 1.164 87 Y CB 0.123 38.494 38.460 -0.149 0.000 0.982 87 Y HN 0.170 nan 8.280 nan 0.000 0.515 88 H N 1.322 120.545 119.070 0.255 0.000 2.708 88 H HA 0.147 4.703 4.556 -0.000 0.000 0.309 88 H C -0.294 175.110 175.328 0.126 0.000 1.084 88 H CA 0.354 56.502 56.048 0.168 0.000 1.165 88 H CB -1.331 28.546 29.762 0.191 0.000 1.388 88 H HN 0.496 nan 8.280 nan 0.000 0.553 89 N N 0.371 119.146 118.700 0.124 0.000 2.688 89 N HA -0.228 4.512 4.740 -0.001 0.000 0.258 89 N C 0.885 176.480 175.510 0.142 0.000 1.016 89 N CA 0.515 53.623 53.050 0.098 0.000 0.747 89 N CB -1.054 37.465 38.487 0.054 0.000 0.895 89 N HN 0.673 nan 8.380 nan 0.000 0.543 90 G N -0.971 107.927 108.800 0.164 0.000 2.130 90 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.216 90 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.216 90 G C -0.128 174.878 174.900 0.176 0.000 0.999 90 G CA -0.138 45.047 45.100 0.142 0.000 0.686 90 G HN 0.535 nan 8.290 nan 0.000 0.515 91 F N 3.030 123.055 119.950 0.125 0.000 2.438 91 F HA 0.538 5.065 4.527 -0.001 0.000 0.360 91 F C 0.962 176.840 175.800 0.131 0.000 1.118 91 F CA -0.503 57.570 58.000 0.121 0.000 1.164 91 F CB 0.359 39.433 39.000 0.124 0.000 1.131 91 F HN 0.072 nan 8.300 nan 0.000 0.527 92 K N 5.720 125.902 120.400 -0.363 0.000 2.107 92 K HA 0.126 4.445 4.320 -0.001 0.000 0.251 92 K C 1.143 177.652 176.600 -0.151 0.000 1.012 92 K CA -0.628 55.541 56.287 -0.196 0.000 0.920 92 K CB 1.048 33.450 32.500 -0.164 0.000 1.033 92 K HN 0.659 nan 8.250 nan 0.000 0.478 93 K N -0.503 119.885 120.400 -0.020 0.000 2.362 93 K HA -0.104 4.216 4.320 -0.001 0.000 0.200 93 K C 1.259 177.662 176.600 -0.327 0.000 1.046 93 K CA 1.700 57.943 56.287 -0.073 0.000 0.952 93 K CB -0.156 32.324 32.500 -0.034 0.000 0.753 93 K HN 0.657 nan 8.250 nan 0.000 0.466 94 T N -1.920 112.504 114.554 -0.216 0.000 3.065 94 T HA 0.052 4.402 4.350 -0.001 0.000 0.252 94 T C 0.260 174.847 174.700 -0.187 0.000 1.099 94 T CA -0.328 61.653 62.100 -0.198 0.000 1.063 94 T CB -0.053 68.739 68.868 -0.127 0.000 0.948 94 T HN 0.023 nan 8.240 nan 0.000 0.506 95 D N 2.728 122.959 120.400 -0.282 0.000 2.339 95 D HA 0.364 5.003 4.640 -0.001 0.000 0.245 95 D C -0.288 176.002 176.300 -0.017 0.000 1.115 95 D CA -0.035 53.762 54.000 -0.339 0.000 0.917 95 D CB 0.616 40.873 40.800 -0.904 0.000 1.192 95 D HN 0.210 nan 8.370 nan 0.000 0.428 96 N N 0.340 119.129 118.700 0.149 0.000 2.238 96 N HA 0.166 4.905 4.740 -0.001 0.000 0.302 96 N C -0.793 174.947 175.510 0.383 0.000 1.072 96 N CA -0.552 52.706 53.050 0.346 0.000 0.792 96 N CB 1.547 40.139 38.487 0.175 0.000 1.425 96 N HN 0.411 nan 8.380 nan 0.000 0.478 97 H N 0.468 119.695 119.070 0.262 0.000 2.505 97 H HA 0.347 4.903 4.556 -0.001 0.000 0.351 97 H C -0.569 174.776 175.328 0.028 0.000 1.151 97 H CA 0.147 56.250 56.048 0.092 0.000 1.339 97 H CB 0.856 30.543 29.762 -0.126 0.000 1.483 97 H HN 0.220 nan 8.280 nan 0.000 0.558 98 K N 2.724 122.783 120.400 -0.568 0.000 2.270 98 K HA 0.311 4.631 4.320 -0.001 0.000 0.255 98 K C -1.016 175.426 176.600 -0.265 0.000 0.936 98 K CA -0.882 55.236 56.287 -0.281 0.000 0.809 98 K CB 2.038 34.428 32.500 -0.184 0.000 1.131 98 K HN 0.601 nan 8.250 nan 0.000 0.427 99 T N 1.244 115.791 114.554 -0.012 0.000 2.824 99 T HA 0.251 4.601 4.350 -0.001 0.000 0.280 99 T C -1.107 173.652 174.700 0.099 0.000 0.995 99 T CA -0.482 61.685 62.100 0.113 0.000 1.009 99 T CB 0.985 69.916 68.868 0.106 0.000 0.955 99 T HN 0.464 nan 8.240 nan 0.000 0.452 100 D N 2.629 123.120 120.400 0.152 0.000 2.337 100 D HA 0.228 4.867 4.640 -0.001 0.000 0.238 100 D C -0.427 176.006 176.300 0.221 0.000 1.331 100 D CA -0.386 53.698 54.000 0.139 0.000 0.967 100 D CB 0.464 41.314 40.800 0.082 0.000 1.382 100 D HN 0.320 nan 8.370 nan 0.000 0.549 101 L N 2.079 123.448 121.223 0.243 0.000 2.912 101 L HA 0.279 4.618 4.340 -0.001 0.000 0.240 101 L C 0.327 177.366 176.870 0.283 0.000 1.262 101 L CA -0.207 54.819 54.840 0.311 0.000 1.058 101 L CB 0.248 42.443 42.059 0.227 0.000 1.383 101 L HN 0.240 nan 8.230 nan 0.000 0.512 102 D N 0.597 121.147 120.400 0.251 0.000 2.374 102 D HA 0.173 4.813 4.640 -0.001 0.000 0.240 102 D C 1.196 177.658 176.300 0.270 0.000 1.229 102 D CA 0.093 54.212 54.000 0.198 0.000 0.895 102 D CB 1.627 42.502 40.800 0.125 0.000 1.046 102 D HN 0.223 nan 8.370 nan 0.000 0.498 103 A N 3.036 126.033 122.820 0.296 0.000 2.024 103 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 103 A C 2.087 179.794 177.584 0.206 0.000 1.164 103 A CA 1.793 54.046 52.037 0.361 0.000 0.643 103 A CB -0.456 18.693 19.000 0.249 0.000 0.806 103 A HN 0.595 nan 8.150 nan 0.000 0.451 104 S N -0.732 115.048 115.700 0.133 0.000 2.515 104 S HA -0.021 4.449 4.470 -0.001 0.000 0.231 104 S C 1.484 176.121 174.600 0.062 0.000 0.987 104 S CA 1.164 59.414 58.200 0.083 0.000 0.936 104 S CB -0.190 63.048 63.200 0.063 0.000 0.766 104 S HN 0.607 nan 8.310 nan 0.000 0.528 105 K N 0.296 120.735 120.400 0.065 0.000 2.426 105 K HA 0.262 4.581 4.320 -0.001 0.000 0.193 105 K C -0.187 176.409 176.600 -0.007 0.000 1.028 105 K CA -0.062 56.242 56.287 0.029 0.000 1.047 105 K CB 0.103 32.622 32.500 0.032 0.000 0.821 105 K HN 0.360 nan 8.250 nan 0.000 0.513 106 I N 2.408 122.973 120.570 -0.008 0.000 2.496 106 I HA 0.024 4.194 4.170 -0.001 0.000 0.285 106 I C 0.553 176.653 176.117 -0.030 0.000 1.080 106 I CA -0.380 60.880 61.300 -0.067 0.000 1.404 106 I CB 0.229 38.177 38.000 -0.086 0.000 1.403 106 I HN 0.041 nan 8.210 nan 0.000 0.539 107 L N 6.225 127.420 121.223 -0.045 0.000 2.525 107 L HA -0.074 4.265 4.340 -0.001 0.000 0.278 107 L C 1.011 177.875 176.870 -0.009 0.000 1.218 107 L CA 0.028 54.853 54.840 -0.024 0.000 0.878 107 L CB 0.145 42.185 42.059 -0.032 0.000 1.127 107 L HN 0.623 nan 8.230 nan 0.000 0.492 108 D N -0.201 120.201 120.400 0.002 0.000 2.370 108 D HA 0.024 4.663 4.640 -0.001 0.000 0.230 108 D C -0.127 176.179 176.300 0.009 0.000 1.143 108 D CA -0.372 53.634 54.000 0.011 0.000 0.834 108 D CB -0.289 40.521 40.800 0.016 0.000 0.944 108 D HN 0.375 nan 8.370 nan 0.000 0.504 109 D N -0.030 120.371 120.400 0.002 0.000 2.371 109 D HA 0.147 4.786 4.640 -0.001 0.000 0.256 109 D C -0.359 175.946 176.300 0.009 0.000 1.193 109 D CA -0.135 53.867 54.000 0.003 0.000 0.881 109 D CB 1.583 42.380 40.800 -0.004 0.000 1.143 109 D HN -0.102 nan 8.370 nan 0.000 0.473 110 V N 4.925 124.847 119.914 0.014 0.000 2.353 110 V HA 0.141 4.261 4.120 -0.001 0.000 0.264 110 V C 0.317 176.426 176.094 0.025 0.000 1.049 110 V CA -0.688 61.626 62.300 0.022 0.000 0.896 110 V CB 0.353 32.190 31.823 0.025 0.000 1.025 110 V HN 0.426 nan 8.190 nan 0.000 0.475 111 L N 3.911 125.151 121.223 0.029 0.000 2.490 111 L HA 0.155 4.494 4.340 -0.001 0.000 0.274 111 L C 0.990 177.897 176.870 0.062 0.000 1.201 111 L CA -0.026 54.836 54.840 0.037 0.000 0.869 111 L CB 0.039 42.123 42.059 0.043 0.000 1.123 111 L HN 0.559 nan 8.230 nan 0.000 0.484 112 D N 4.825 125.270 120.400 0.076 0.000 2.793 112 D HA -0.080 4.559 4.640 -0.001 0.000 0.230 112 D C -1.544 174.847 176.300 0.152 0.000 1.139 112 D CA -0.728 53.351 54.000 0.132 0.000 0.838 112 D CB 1.143 42.067 40.800 0.207 0.000 1.149 112 D HN 0.290 nan 8.370 nan 0.000 0.526 113 P HA -0.070 nan 4.420 nan 0.000 0.222 113 P C 0.810 178.141 177.300 0.051 0.000 1.147 113 P CA 0.994 64.135 63.100 0.069 0.000 0.790 113 P CB 0.230 31.956 31.700 0.044 0.000 0.780 114 A N -1.972 120.885 122.820 0.060 0.000 2.014 114 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 114 A C 1.533 178.967 177.584 -0.249 0.000 1.163 114 A CA 1.258 53.238 52.037 -0.096 0.000 0.652 114 A CB -1.303 17.620 19.000 -0.128 0.000 0.808 114 A HN 0.203 nan 8.150 nan 0.000 0.449 115 Y N -1.567 118.749 120.300 0.026 0.000 2.535 115 Y HA 0.265 4.814 4.550 -0.001 0.000 0.266 115 Y C 0.419 176.350 175.900 0.052 0.000 1.088 115 Y CA -0.168 57.954 58.100 0.036 0.000 1.285 115 Y CB 0.571 39.048 38.460 0.029 0.000 1.166 115 Y HN -0.038 nan 8.280 nan 0.000 0.525 116 V N 1.401 121.427 119.914 0.187 0.000 2.394 116 V HA 0.118 4.237 4.120 -0.001 0.000 0.282 116 V C 0.327 176.477 176.094 0.094 0.000 1.031 116 V CA -0.375 62.007 62.300 0.137 0.000 0.881 116 V CB 1.521 33.412 31.823 0.114 0.000 0.982 116 V HN 0.137 nan 8.190 nan 0.000 0.451 117 I N 2.764 123.394 120.570 0.099 0.000 2.685 117 I HA 0.085 4.255 4.170 -0.001 0.000 0.251 117 I C 1.009 177.143 176.117 0.028 0.000 1.102 117 I CA 0.940 62.277 61.300 0.062 0.000 1.442 117 I CB 0.179 38.226 38.000 0.078 0.000 1.194 117 I HN 0.745 nan 8.210 nan 0.000 0.448 118 S N -1.227 114.484 115.700 0.019 0.000 2.569 118 S HA 0.729 5.198 4.470 -0.001 0.000 0.280 118 S C -0.574 174.018 174.600 -0.013 0.000 1.111 118 S CA -0.726 57.450 58.200 -0.040 0.000 0.887 118 S CB 2.018 65.118 63.200 -0.167 0.000 1.095 118 S HN -0.029 nan 8.310 nan 0.000 0.476 119 S N 0.855 116.547 115.700 -0.013 0.000 2.503 119 S HA 0.772 5.242 4.470 -0.001 0.000 0.301 119 S C -0.610 173.979 174.600 -0.019 0.000 1.087 119 S CA -0.848 57.353 58.200 0.002 0.000 1.042 119 S CB 1.407 64.618 63.200 0.018 0.000 1.043 119 S HN 0.739 nan 8.310 nan 0.000 0.489 120 R N 1.335 121.819 120.500 -0.027 0.000 2.626 120 R HA 0.677 5.016 4.340 -0.001 0.000 0.274 120 R C -2.211 174.027 176.300 -0.102 0.000 1.031 120 R CA -0.451 55.616 56.100 -0.056 0.000 0.898 120 R CB 1.625 31.888 30.300 -0.060 0.000 1.222 120 R HN 0.489 nan 8.270 nan 0.000 0.455 121 V N 4.165 123.970 119.914 -0.183 0.000 2.569 121 V HA 0.545 4.665 4.120 -0.001 0.000 0.301 121 V C -0.674 175.168 176.094 -0.420 0.000 1.044 121 V CA -0.793 61.273 62.300 -0.391 0.000 0.874 121 V CB 1.744 33.133 31.823 -0.725 0.000 1.002 121 V HN 0.621 nan 8.190 nan 0.000 0.424 122 R N 2.572 122.909 120.500 -0.271 0.000 2.628 122 R HA 0.816 5.155 4.340 -0.001 0.000 0.288 122 R C -1.178 175.116 176.300 -0.009 0.000 0.980 122 R CA -0.114 55.922 56.100 -0.106 0.000 0.891 122 R CB 2.432 32.662 30.300 -0.116 0.000 1.188 122 R HN 0.766 nan 8.270 nan 0.000 0.450 123 T N 0.728 115.345 114.554 0.105 0.000 2.787 123 T HA 0.722 5.071 4.350 -0.001 0.000 0.297 123 T C -1.226 173.429 174.700 -0.075 0.000 1.221 123 T CA -0.398 61.733 62.100 0.052 0.000 1.006 123 T CB 1.632 70.601 68.868 0.168 0.000 1.328 123 T HN 0.702 nan 8.240 nan 0.000 0.509 124 G N 1.600 110.310 108.800 -0.150 0.000 2.571 124 G HA2 0.726 4.685 3.960 -0.001 0.000 0.304 124 G HA3 0.726 4.685 3.960 -0.001 0.000 0.304 124 G C -1.529 173.194 174.900 -0.296 0.000 1.314 124 G CA -0.601 44.396 45.100 -0.172 0.000 0.975 124 G HN 0.580 nan 8.290 nan 0.000 0.485 125 R N 1.040 121.359 120.500 -0.302 0.000 2.673 125 R HA 0.464 4.804 4.340 -0.001 0.000 0.281 125 R C -1.049 175.179 176.300 -0.121 0.000 0.991 125 R CA -0.874 54.981 56.100 -0.407 0.000 0.896 125 R CB 2.417 32.158 30.300 -0.933 0.000 1.201 125 R HN 0.602 nan 8.270 nan 0.000 0.457 126 N N 1.555 120.254 118.700 -0.002 0.000 2.381 126 N HA 0.462 5.202 4.740 -0.001 0.000 0.294 126 N C -0.476 175.266 175.510 0.387 0.000 1.216 126 N CA -0.708 52.414 53.050 0.121 0.000 0.803 126 N CB 1.901 40.319 38.487 -0.115 0.000 1.372 126 N HN 0.296 nan 8.380 nan 0.000 0.500 127 I N 1.173 122.099 120.570 0.593 0.000 2.353 127 I HA 0.260 4.429 4.170 -0.001 0.000 0.293 127 I C 1.128 177.399 176.117 0.257 0.000 0.992 127 I CA -0.449 61.066 61.300 0.357 0.000 1.268 127 I CB 0.657 38.767 38.000 0.183 0.000 1.387 127 I HN 0.364 nan 8.210 nan 0.000 0.478 128 R N 4.006 124.613 120.500 0.180 0.000 2.623 128 R HA 0.388 4.727 4.340 -0.001 0.000 0.271 128 R C 0.520 176.873 176.300 0.089 0.000 1.043 128 R CA 0.906 57.080 56.100 0.122 0.000 1.083 128 R CB 0.327 30.681 30.300 0.090 0.000 0.974 128 R HN 0.957 nan 8.270 nan 0.000 0.436 132 L N 1.472 122.739 121.223 0.074 0.000 2.470 132 L HA 0.269 4.608 4.340 -0.001 0.000 0.243 132 L C 2.216 179.130 176.870 0.073 0.000 1.227 132 L CA 0.219 55.047 54.840 -0.019 0.000 0.824 132 L CB 0.616 42.593 42.059 -0.136 0.000 1.175 132 L HN 1.086 nan 8.230 nan 0.000 0.503 133 S N -0.882 114.850 115.700 0.053 0.000 2.383 133 S HA -0.078 4.391 4.470 -0.001 0.000 0.229 133 S C -0.884 173.778 174.600 0.104 0.000 1.030 133 S CA 0.953 59.222 58.200 0.115 0.000 1.002 133 S CB -1.470 61.805 63.200 0.125 0.000 0.829 133 S HN 0.580 nan 8.310 nan 0.000 0.467 134 P HA -0.042 nan 4.420 nan 0.000 0.220 134 P C 1.031 178.473 177.300 0.236 0.000 1.148 134 P CA 1.391 64.560 63.100 0.115 0.000 0.803 134 P CB -0.072 31.678 31.700 0.083 0.000 0.782 135 H N -2.200 116.883 119.070 0.022 0.000 3.046 135 H HA 0.225 4.781 4.556 -0.001 0.000 0.262 135 H C 0.156 175.530 175.328 0.076 0.000 1.044 135 H CA -0.221 55.869 56.048 0.069 0.000 1.209 135 H CB -0.056 29.669 29.762 -0.063 0.000 1.507 135 H HN -0.231 nan 8.280 nan 0.000 0.507 136 V N 2.509 122.467 119.914 0.074 0.000 2.673 136 V HA 0.042 4.162 4.120 -0.001 0.000 0.303 136 V C 0.760 176.850 176.094 -0.006 0.000 1.046 136 V CA 0.125 62.446 62.300 0.034 0.000 1.126 136 V CB -0.419 31.480 31.823 0.126 0.000 0.934 136 V HN 0.672 nan 8.190 nan 0.000 0.487 137 C N 6.285 125.562 119.300 -0.040 0.000 2.345 137 C HA 0.523 4.982 4.460 -0.001 0.000 0.369 137 C C 1.803 176.796 174.990 0.005 0.000 1.273 137 C CA -0.728 58.274 59.018 -0.026 0.000 2.310 137 C CB 0.541 28.253 27.740 -0.047 0.000 2.219 137 C HN 0.980 nan 8.230 nan 0.000 0.587 138 R N 0.741 121.247 120.500 0.010 0.000 2.081 138 R HA -0.104 4.236 4.340 -0.001 0.000 0.235 138 R C 2.525 178.828 176.300 0.005 0.000 1.131 138 R CA 2.052 58.161 56.100 0.016 0.000 0.960 138 R CB -0.373 29.936 30.300 0.016 0.000 0.856 138 R HN 0.971 nan 8.270 nan 0.000 0.436 139 S N 0.522 116.220 115.700 -0.003 0.000 2.383 139 S HA -0.116 4.353 4.470 -0.001 0.000 0.227 139 S C 1.722 176.312 174.600 -0.017 0.000 1.026 139 S CA 0.878 59.073 58.200 -0.009 0.000 0.981 139 S CB -0.104 63.091 63.200 -0.009 0.000 0.818 139 S HN 0.344 nan 8.310 nan 0.000 0.472 140 E N 1.174 121.363 120.200 -0.019 0.000 2.047 140 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 140 E C 2.412 178.980 176.600 -0.053 0.000 0.987 140 E CA 0.668 57.047 56.400 -0.034 0.000 0.799 140 E CB -0.172 29.513 29.700 -0.024 0.000 0.752 140 E HN 0.472 nan 8.360 nan 0.000 0.449 141 R N 1.073 121.559 120.500 -0.023 0.000 2.091 141 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 141 R C 2.290 178.582 176.300 -0.013 0.000 1.136 141 R CA 1.370 57.464 56.100 -0.010 0.000 0.959 141 R CB 0.014 30.342 30.300 0.045 0.000 0.856 141 R HN 0.048 nan 8.270 nan 0.000 0.437 142 R N -0.317 120.178 120.500 -0.008 0.000 2.081 142 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 142 R C 2.310 178.592 176.300 -0.029 0.000 1.131 142 R CA 1.398 57.492 56.100 -0.009 0.000 0.960 142 R CB -0.340 29.956 30.300 -0.006 0.000 0.856 142 R HN 0.243 nan 8.270 nan 0.000 0.436 143 A N 0.977 123.774 122.820 -0.040 0.000 1.972 143 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 143 A C 2.099 179.642 177.584 -0.069 0.000 1.169 143 A CA 1.225 53.232 52.037 -0.050 0.000 0.635 143 A CB -0.393 18.579 19.000 -0.048 0.000 0.810 143 A HN 0.183 nan 8.150 nan 0.000 0.446 144 I N -0.842 119.673 120.570 -0.092 0.000 2.193 144 I HA -0.222 3.947 4.170 -0.001 0.000 0.240 144 I C 2.549 178.622 176.117 -0.073 0.000 1.084 144 I CA 1.619 62.848 61.300 -0.119 0.000 1.365 144 I CB -0.289 37.574 38.000 -0.227 0.000 1.064 144 I HN 0.494 nan 8.210 nan 0.000 0.410 145 E N 1.240 121.413 120.200 -0.044 0.000 2.097 145 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 145 E C 1.397 177.925 176.600 -0.121 0.000 1.000 145 E CA 1.059 57.437 56.400 -0.036 0.000 0.804 145 E CB 0.142 29.854 29.700 0.021 0.000 0.740 145 E HN 0.105 nan 8.360 nan 0.000 0.454 149 S N 0.543 116.025 115.700 -0.362 0.000 2.402 149 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 149 S C 1.471 175.820 174.600 -0.418 0.000 1.021 149 S CA 1.773 59.642 58.200 -0.552 0.000 0.974 149 S CB -0.246 62.336 63.200 -1.029 0.000 0.800 149 S HN 0.719 nan 8.310 nan 0.000 0.484 150 E N 1.882 121.893 120.200 -0.316 0.000 2.106 150 E HA -0.032 4.317 4.350 -0.001 0.000 0.192 150 E C 2.398 178.661 176.600 -0.561 0.000 0.984 150 E CA 1.011 57.252 56.400 -0.265 0.000 0.806 150 E CB -0.378 29.274 29.700 -0.079 0.000 0.750 150 E HN 0.704 nan 8.360 nan 0.000 0.458 151 A N 1.033 123.441 122.820 -0.687 0.000 1.930 151 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 151 A C 2.152 179.351 177.584 -0.642 0.000 1.175 151 A CA 0.833 52.268 52.037 -1.003 0.000 0.627 151 A CB -0.418 18.328 19.000 -0.425 0.000 0.815 151 A HN 0.112 nan 8.150 nan 0.000 0.443 152 L N -0.363 120.493 121.223 -0.612 0.000 2.109 152 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 152 L C 1.857 178.427 176.870 -0.500 0.000 1.086 152 L CA 0.790 55.112 54.840 -0.864 0.000 0.760 152 L CB -0.418 40.719 42.059 -1.536 0.000 0.910 152 L HN 0.314 nan 8.230 nan 0.000 0.437 153 N N -0.483 118.039 118.700 -0.297 0.000 2.512 153 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 153 N C 1.862 177.340 175.510 -0.054 0.000 1.073 153 N CA 1.278 54.307 53.050 -0.034 0.000 0.911 153 N CB -0.021 38.447 38.487 -0.033 0.000 0.964 153 N HN 0.338 nan 8.380 nan 0.000 0.447 154 S N -0.457 115.134 115.700 -0.182 0.000 2.558 154 S HA 0.144 4.613 4.470 -0.001 0.000 0.217 154 S C 0.882 175.462 174.600 -0.034 0.000 0.975 154 S CA -0.254 57.889 58.200 -0.095 0.000 0.912 154 S CB -0.074 63.052 63.200 -0.123 0.000 0.776 154 S HN 0.103 nan 8.310 nan 0.000 0.526 155 L N 2.109 123.310 121.223 -0.038 0.000 2.485 155 L HA 0.500 4.839 4.340 -0.001 0.000 0.275 155 L C 0.572 177.497 176.870 0.091 0.000 1.207 155 L CA -0.129 54.731 54.840 0.033 0.000 0.855 155 L CB 0.406 42.506 42.059 0.069 0.000 1.114 155 L HN 0.400 nan 8.230 nan 0.000 0.485 156 A N 2.303 125.166 122.820 0.070 0.000 2.524 156 A HA 0.885 5.204 4.320 -0.001 0.000 0.286 156 A C 0.129 177.746 177.584 0.055 0.000 1.203 156 A CA 0.188 52.264 52.037 0.065 0.000 0.736 156 A CB 1.285 20.311 19.000 0.043 0.000 1.322 156 A HN 1.213 nan 8.150 nan 0.000 0.424 157 A N 0.320 123.168 122.820 0.046 0.000 5.195 157 A HA -0.267 4.053 4.320 -0.001 0.000 0.310 157 A C 1.218 178.828 177.584 0.044 0.000 1.951 157 A CA 1.929 53.988 52.037 0.036 0.000 0.714 157 A CB -2.125 16.888 19.000 0.021 0.000 1.301 157 A HN 1.983 nan 8.150 nan 0.000 0.369 158 D N 0.733 121.153 120.400 0.032 0.000 2.349 158 D HA 0.154 4.793 4.640 -0.001 0.000 0.224 158 D C 1.362 177.695 176.300 0.055 0.000 1.029 158 D CA 1.324 55.345 54.000 0.035 0.000 0.879 158 D CB -0.259 40.549 40.800 0.013 0.000 0.906 158 D HN 0.603 nan 8.370 nan 0.000 0.528 159 L N -0.780 120.488 121.223 0.076 0.000 2.640 159 L HA 0.142 4.481 4.340 -0.001 0.000 0.230 159 L C 0.832 177.894 176.870 0.321 0.000 1.123 159 L CA -0.530 54.411 54.840 0.168 0.000 0.900 159 L CB 0.103 42.207 42.059 0.075 0.000 1.146 159 L HN -0.180 nan 8.230 nan 0.000 0.484 160 K N 1.703 122.222 120.400 0.199 0.000 2.484 160 K HA 0.349 4.669 4.320 -0.001 0.000 0.280 160 K C 0.116 176.808 176.600 0.153 0.000 1.013 160 K CA 0.683 57.085 56.287 0.193 0.000 1.029 160 K CB 0.524 33.086 32.500 0.104 0.000 0.902 160 K HN 0.126 nan 8.250 nan 0.000 0.481 161 G N 2.493 111.398 108.800 0.175 0.000 2.664 161 G HA2 0.404 4.363 3.960 -0.001 0.000 0.303 161 G HA3 0.404 4.363 3.960 -0.001 0.000 0.303 161 G C -1.563 173.219 174.900 -0.196 0.000 1.243 161 G CA -0.684 44.304 45.100 -0.186 0.000 0.826 161 G HN 0.566 nan 8.290 nan 0.000 0.498 162 K N -0.701 119.329 120.400 -0.617 0.000 2.468 162 K HA 0.559 4.878 4.320 -0.001 0.000 0.252 162 K C -1.929 174.378 176.600 -0.488 0.000 0.932 162 K CA -0.793 55.228 56.287 -0.443 0.000 0.794 162 K CB 2.451 34.654 32.500 -0.494 0.000 1.241 162 K HN 0.497 nan 8.250 nan 0.000 0.428 163 Y N 2.755 122.923 120.300 -0.220 0.000 2.320 163 Y HA 0.390 4.939 4.550 -0.001 0.000 0.324 163 Y C -1.545 174.149 175.900 -0.343 0.000 1.190 163 Y CA -0.151 57.951 58.100 0.004 0.000 1.215 163 Y CB 0.826 39.392 38.460 0.177 0.000 1.221 163 Y HN 0.490 nan 8.280 nan 0.000 0.486 164 Y N 2.724 122.438 120.300 -0.977 0.000 2.354 164 Y HA 0.309 4.859 4.550 -0.001 0.000 0.330 164 Y C -0.151 175.246 175.900 -0.839 0.000 1.011 164 Y CA -0.841 56.870 58.100 -0.648 0.000 1.099 164 Y CB 1.972 40.249 38.460 -0.304 0.000 1.179 164 Y HN 0.546 nan 8.280 nan 0.000 0.442 165 S N 4.354 119.870 115.700 -0.308 0.000 2.523 165 S HA 0.488 4.958 4.470 -0.001 0.000 0.275 165 S C 0.082 174.605 174.600 -0.129 0.000 1.281 165 S CA -0.617 57.509 58.200 -0.124 0.000 1.050 165 S CB 0.151 63.375 63.200 0.040 0.000 0.937 165 S HN 0.579 nan 8.310 nan 0.000 0.492 171 E N -0.250 119.927 120.200 -0.038 0.000 2.219 171 E HA -0.268 4.082 4.350 -0.001 0.000 0.198 171 E C 1.294 177.864 176.600 -0.050 0.000 0.998 171 E CA 1.228 57.601 56.400 -0.045 0.000 0.818 171 E CB 0.027 29.705 29.700 -0.037 0.000 0.741 171 E HN 0.329 nan 8.360 nan 0.000 0.477 172 K N 0.343 120.720 120.400 -0.039 0.000 2.057 172 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 172 K C 1.971 178.539 176.600 -0.053 0.000 1.050 172 K CA 1.528 57.792 56.287 -0.038 0.000 0.935 172 K CB -0.195 32.293 32.500 -0.020 0.000 0.715 172 K HN -0.041 nan 8.250 nan 0.000 0.439 173 T N 0.275 114.797 114.554 -0.054 0.000 2.942 173 T HA -0.064 4.285 4.350 -0.001 0.000 0.265 173 T C 1.637 176.249 174.700 -0.147 0.000 1.062 173 T CA 0.883 62.928 62.100 -0.091 0.000 1.139 173 T CB -0.038 68.802 68.868 -0.046 0.000 0.883 173 T HN 0.342 nan 8.240 nan 0.000 0.468 174 Q N 0.515 120.246 119.800 -0.115 0.000 2.079 174 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 174 Q C 2.401 178.325 176.000 -0.127 0.000 0.974 174 Q CA 1.219 56.946 55.803 -0.126 0.000 0.840 174 Q CB -0.023 28.655 28.738 -0.099 0.000 0.898 174 Q HN 0.297 nan 8.270 nan 0.000 0.430 175 Q N 0.568 120.303 119.800 -0.109 0.000 2.084 175 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 175 Q C 1.871 177.788 176.000 -0.137 0.000 0.978 175 Q CA 1.971 57.708 55.803 -0.110 0.000 0.844 175 Q CB -0.181 28.506 28.738 -0.085 0.000 0.898 175 Q HN 0.440 nan 8.270 nan 0.000 0.426 176 Q N -0.301 119.418 119.800 -0.137 0.000 2.002 176 Q HA -0.198 4.142 4.340 -0.001 0.000 0.204 176 Q C 2.009 177.876 176.000 -0.221 0.000 0.988 176 Q CA 1.835 57.544 55.803 -0.157 0.000 0.843 176 Q CB -0.288 28.374 28.738 -0.126 0.000 0.908 176 Q HN 0.504 nan 8.270 nan 0.000 0.420 177 L N 0.344 121.439 121.223 -0.214 0.000 2.083 177 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 177 L C 2.555 179.301 176.870 -0.207 0.000 1.083 177 L CA 0.859 55.586 54.840 -0.189 0.000 0.752 177 L CB -0.317 41.668 42.059 -0.123 0.000 0.899 177 L HN 0.312 nan 8.230 nan 0.000 0.433 178 I N -0.352 120.100 120.570 -0.196 0.000 2.353 178 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 178 I C 1.940 177.839 176.117 -0.362 0.000 1.119 178 I CA 0.997 62.162 61.300 -0.225 0.000 1.417 178 I CB -0.194 37.701 38.000 -0.175 0.000 1.078 178 I HN 0.259 nan 8.210 nan 0.000 0.421 179 D N 0.729 120.944 120.400 -0.307 0.000 2.178 179 D HA -0.160 4.479 4.640 -0.001 0.000 0.202 179 D C 1.496 177.585 176.300 -0.353 0.000 0.974 179 D CA 1.146 54.966 54.000 -0.300 0.000 0.841 179 D CB -0.216 40.461 40.800 -0.205 0.000 0.953 179 D HN 0.321 nan 8.370 nan 0.000 0.478 180 D N -0.591 119.518 120.400 -0.485 0.000 2.348 180 D HA -0.045 4.595 4.640 -0.001 0.000 0.211 180 D C 0.290 176.288 176.300 -0.504 0.000 0.998 180 D CA 0.309 53.869 54.000 -0.732 0.000 0.873 180 D CB 0.133 39.963 40.800 -1.617 0.000 0.925 180 D HN 0.365 nan 8.370 nan 0.000 0.524 181 H N -1.440 117.455 119.070 -0.293 0.000 2.969 181 H HA -0.162 4.393 4.556 -0.001 0.000 0.269 181 H C 0.396 175.903 175.328 0.299 0.000 1.230 181 H CA 0.330 56.381 56.048 0.004 0.000 1.123 181 H CB -1.674 28.102 29.762 0.025 0.000 1.289 181 H HN 0.194 nan 8.280 nan 0.000 0.364 182 F N -0.151 119.911 119.950 0.187 0.000 2.446 182 F HA 0.144 4.670 4.527 -0.001 0.000 0.292 182 F C 1.697 177.767 175.800 0.450 0.000 1.096 182 F CA 0.050 58.236 58.000 0.310 0.000 1.438 182 F CB 0.145 39.234 39.000 0.148 0.000 1.107 182 F HN 0.089 nan 8.300 nan 0.000 0.546 183 L N 2.188 123.625 121.223 0.357 0.000 2.416 183 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 183 L C -0.688 176.198 176.870 0.027 0.000 1.161 183 L CA -0.019 54.882 54.840 0.101 0.000 0.845 183 L CB 0.381 42.413 42.059 -0.045 0.000 1.119 183 L HN 0.113 nan 8.230 nan 0.000 0.464 184 F N 2.536 122.258 119.950 -0.380 0.000 2.565 184 F HA 0.675 5.201 4.527 -0.002 0.000 0.313 184 F C -0.747 174.878 175.800 -0.293 0.000 1.091 184 F CA -0.998 56.668 58.000 -0.556 0.000 0.915 184 F CB 1.360 39.556 39.000 -1.339 0.000 1.208 184 F HN 0.530 nan 8.300 nan 0.000 0.453 185 D N 0.330 120.593 120.400 -0.229 0.000 2.898 185 D HA 0.405 5.044 4.640 -0.001 0.000 0.266 185 D C -1.084 174.924 176.300 -0.488 0.000 1.173 185 D CA -1.094 52.775 54.000 -0.218 0.000 1.078 185 D CB 0.228 40.944 40.800 -0.140 0.000 1.326 185 D HN 0.385 nan 8.370 nan 0.000 0.622 186 R N 1.126 121.243 120.500 -0.639 0.000 3.491 186 R HA 0.087 4.427 4.340 -0.001 0.000 0.269 186 R C -1.761 174.108 176.300 -0.718 0.000 0.661 186 R CA -0.209 55.330 56.100 -0.936 0.000 1.041 186 R CB -1.143 28.934 30.300 -0.372 0.000 0.934 186 R HN 0.371 nan 8.270 nan 0.000 0.360 187 P HA -0.019 nan 4.420 nan 0.000 0.241 187 P C 0.558 177.689 177.300 -0.281 0.000 1.760 187 P CA 0.003 62.734 63.100 -0.615 0.000 1.081 187 P CB 0.210 31.508 31.700 -0.669 0.000 1.975 188 V N 0.524 120.316 119.914 -0.203 0.000 2.951 188 V HA -0.009 4.110 4.120 -0.001 0.000 0.255 188 V C 1.155 177.262 176.094 0.022 0.000 1.088 188 V CA 0.687 62.941 62.300 -0.076 0.000 1.109 188 V CB -1.318 30.462 31.823 -0.071 0.000 0.724 188 V HN 0.432 nan 8.190 nan 0.000 0.471 189 S N 0.787 116.523 115.700 0.059 0.000 2.560 189 S HA 0.185 4.654 4.470 -0.001 0.000 0.284 189 S C 1.045 175.806 174.600 0.267 0.000 1.327 189 S CA -0.001 58.306 58.200 0.179 0.000 1.055 189 S CB 0.722 64.064 63.200 0.238 0.000 0.868 189 S HN 0.564 nan 8.310 nan 0.000 0.506 190 R N 0.856 121.517 120.500 0.267 0.000 2.193 190 R HA -0.109 4.230 4.340 -0.001 0.000 0.229 190 R C 2.051 178.564 176.300 0.355 0.000 1.110 190 R CA 1.677 57.931 56.100 0.256 0.000 0.988 190 R CB -0.625 29.790 30.300 0.190 0.000 0.871 190 R HN 0.934 nan 8.270 nan 0.000 0.458 191 H N -0.341 118.968 119.070 0.399 0.000 2.387 191 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 191 H C 1.278 176.690 175.328 0.140 0.000 1.090 191 H CA 1.687 57.939 56.048 0.340 0.000 1.332 191 H CB 0.020 29.854 29.762 0.119 0.000 1.386 191 H HN 0.110 nan 8.280 nan 0.000 0.516 192 F N -0.132 119.902 119.950 0.140 0.000 2.179 192 F HA -0.066 4.459 4.527 -0.002 0.000 0.292 192 F C 2.843 178.668 175.800 0.041 0.000 1.089 192 F CA 1.467 59.501 58.000 0.057 0.000 1.295 192 F CB -0.720 38.327 39.000 0.078 0.000 1.041 192 F HN 0.287 nan 8.300 nan 0.000 0.487 193 T N -1.903 112.798 114.554 0.244 0.000 2.652 193 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 193 T C 1.977 176.732 174.700 0.091 0.000 1.039 193 T CA 1.679 63.864 62.100 0.143 0.000 1.153 193 T CB -1.113 67.819 68.868 0.107 0.000 0.863 193 T HN 0.271 nan 8.240 nan 0.000 0.428 194 S N 0.892 116.633 115.700 0.068 0.000 2.562 194 S HA 0.308 4.778 4.470 -0.001 0.000 0.221 194 S C 2.122 176.731 174.600 0.014 0.000 0.975 194 S CA 0.216 58.434 58.200 0.030 0.000 0.918 194 S CB -0.460 62.742 63.200 0.003 0.000 0.772 194 S HN 0.681 nan 8.310 nan 0.000 0.531 195 G N 0.935 109.730 108.800 -0.007 0.000 2.777 195 G HA2 0.471 4.431 3.960 -0.001 0.000 0.211 195 G HA3 0.471 4.431 3.960 -0.001 0.000 0.211 195 G C 0.889 175.800 174.900 0.018 0.000 1.149 195 G CA 0.039 45.099 45.100 -0.068 0.000 0.785 195 G HN 1.097 nan 8.290 nan 0.000 0.536 199 R N 1.644 122.266 120.500 0.203 0.000 2.570 199 R HA 0.276 4.616 4.340 -0.001 0.000 0.277 199 R C -0.126 176.281 176.300 0.178 0.000 1.039 199 R CA 0.808 57.008 56.100 0.166 0.000 1.065 199 R CB 0.014 30.396 30.300 0.137 0.000 0.964 199 R HN 0.391 nan 8.270 nan 0.000 0.428 200 D N 0.505 120.991 120.400 0.144 0.000 3.059 200 D HA -0.283 4.356 4.640 -0.001 0.000 0.213 200 D C -0.121 176.255 176.300 0.126 0.000 1.144 200 D CA 1.022 55.091 54.000 0.114 0.000 0.975 200 D CB -1.276 39.574 40.800 0.083 0.000 1.125 200 D HN 0.401 nan 8.370 nan 0.000 0.412 201 F N 2.542 122.520 119.950 0.048 0.000 2.623 201 F HA 0.119 4.646 4.527 0.000 0.000 0.383 201 F C -0.949 174.853 175.800 0.002 0.000 1.077 201 F CA -0.536 57.482 58.000 0.029 0.000 1.268 201 F CB 0.718 39.728 39.000 0.017 0.000 1.053 201 F HN -0.182 nan 8.300 nan 0.000 0.571 202 P HA 0.050 nan 4.420 nan 0.000 0.257 202 P C -0.761 176.270 177.300 -0.450 0.000 1.737 202 P CA -0.163 62.221 63.100 -1.193 0.000 1.130 202 P CB -0.051 30.689 31.700 -1.601 0.000 1.572 203 D N 1.051 121.332 120.400 -0.199 0.000 2.450 203 D HA 0.151 4.791 4.640 -0.001 0.000 0.247 203 D C 1.441 177.725 176.300 -0.027 0.000 1.162 203 D CA 1.890 55.841 54.000 -0.082 0.000 0.879 203 D CB 0.465 41.249 40.800 -0.027 0.000 1.163 203 D HN 0.349 nan 8.370 nan 0.000 0.472 204 G N 3.737 112.536 108.800 -0.001 0.000 2.225 204 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 204 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 204 G C 0.537 175.503 174.900 0.110 0.000 0.988 204 G CA 0.115 45.248 45.100 0.055 0.000 0.625 204 G HN 0.545 nan 8.290 nan 0.000 0.527 205 R N 0.667 121.208 120.500 0.069 0.000 2.500 205 R HA 0.689 5.028 4.340 -0.001 0.000 0.275 205 R C 0.715 177.109 176.300 0.158 0.000 1.051 205 R CA 0.840 57.043 56.100 0.171 0.000 1.088 205 R CB 1.413 31.773 30.300 0.100 0.000 1.063 205 R HN 1.003 nan 8.270 nan 0.000 0.511 206 G N 0.655 109.645 108.800 0.317 0.000 2.547 206 G HA2 0.475 4.434 3.960 -0.001 0.000 0.291 206 G HA3 0.475 4.434 3.960 -0.001 0.000 0.291 206 G C -1.597 173.540 174.900 0.395 0.000 1.471 206 G CA -0.731 44.516 45.100 0.245 0.000 0.798 206 G HN 0.629 nan 8.290 nan 0.000 0.504 207 I N -2.121 118.572 120.570 0.206 0.000 2.785 207 I HA 0.987 5.157 4.170 -0.001 0.000 0.302 207 I C -1.788 174.578 176.117 0.415 0.000 1.069 207 I CA -1.577 59.980 61.300 0.428 0.000 1.045 207 I CB 2.829 41.074 38.000 0.407 0.000 1.236 207 I HN 0.707 nan 8.210 nan 0.000 0.429 208 W N 6.104 127.580 121.300 0.294 0.000 3.138 208 W HA 0.661 5.321 4.660 -0.001 0.000 0.331 208 W C -1.825 174.774 176.519 0.133 0.000 1.166 208 W CA -0.210 57.271 57.345 0.225 0.000 1.212 208 W CB 1.367 30.991 29.460 0.272 0.000 1.399 208 W HN 0.876 nan 8.180 nan 0.000 0.514 209 H N 2.268 120.862 119.070 -0.793 0.000 2.996 209 H HA 0.500 5.055 4.556 -0.001 0.000 0.368 209 H C -0.600 174.025 175.328 -1.171 0.000 1.185 209 H CA -1.148 54.390 56.048 -0.850 0.000 1.160 209 H CB 0.909 30.250 29.762 -0.700 0.000 1.820 209 H HN 0.409 nan 8.280 nan 0.000 0.547 210 N N 1.545 119.858 118.700 -0.644 0.000 2.424 210 N HA 0.005 4.745 4.740 -0.001 0.000 0.257 210 N C -0.093 175.416 175.510 -0.002 0.000 1.250 210 N CA -0.192 52.649 53.050 -0.348 0.000 0.946 210 N CB 0.588 39.104 38.487 0.048 0.000 1.175 210 N HN 0.740 nan 8.380 nan 0.000 0.477 211 D N 0.362 120.766 120.400 0.006 0.000 2.182 211 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 211 D C 0.779 177.148 176.300 0.115 0.000 0.986 211 D CA 1.483 55.532 54.000 0.082 0.000 0.847 211 D CB 0.039 40.870 40.800 0.051 0.000 0.942 211 D HN 0.642 nan 8.370 nan 0.000 0.467 212 K N 0.434 120.894 120.400 0.100 0.000 2.487 212 K HA 0.061 4.380 4.320 -0.001 0.000 0.192 212 K C 0.172 176.841 176.600 0.115 0.000 1.027 212 K CA -0.057 56.288 56.287 0.095 0.000 1.054 212 K CB 0.344 32.891 32.500 0.078 0.000 0.824 212 K HN 0.012 nan 8.250 nan 0.000 0.510 213 K N 1.198 121.683 120.400 0.143 0.000 3.077 213 K HA -0.180 4.139 4.320 -0.001 0.000 0.264 213 K C -0.372 176.314 176.600 0.142 0.000 1.008 213 K CA 0.981 57.359 56.287 0.152 0.000 0.740 213 K CB -1.457 31.174 32.500 0.218 0.000 1.273 213 K HN 0.433 nan 8.250 nan 0.000 0.477 214 N N -0.381 118.404 118.700 0.142 0.000 2.143 214 N HA 0.114 4.853 4.740 -0.001 0.000 0.222 214 N C -0.652 175.022 175.510 0.274 0.000 1.264 214 N CA -0.290 52.856 53.050 0.161 0.000 0.897 214 N CB 0.457 39.022 38.487 0.130 0.000 1.092 214 N HN 0.125 nan 8.380 nan 0.000 0.516 215 F N 1.264 121.236 119.950 0.035 0.000 2.539 215 F HA 0.618 5.144 4.527 -0.001 0.000 0.328 215 F C -1.416 174.421 175.800 0.063 0.000 1.148 215 F CA -1.824 56.238 58.000 0.104 0.000 0.940 215 F CB 1.386 40.516 39.000 0.216 0.000 1.194 215 F HN -0.059 nan 8.300 nan 0.000 0.438 216 L N 6.509 127.599 121.223 -0.220 0.000 2.365 216 L HA 0.877 5.216 4.340 -0.001 0.000 0.273 216 L C -1.720 175.012 176.870 -0.230 0.000 1.000 216 L CA -0.645 54.048 54.840 -0.246 0.000 0.819 216 L CB 2.018 43.863 42.059 -0.356 0.000 1.284 216 L HN 0.300 nan 8.230 nan 0.000 0.418 217 V N 3.937 123.876 119.914 0.041 0.000 2.577 217 V HA 0.441 4.560 4.120 -0.001 0.000 0.303 217 V C -1.143 175.172 176.094 0.369 0.000 1.042 217 V CA -0.519 61.830 62.300 0.082 0.000 0.872 217 V CB 1.709 33.585 31.823 0.088 0.000 0.998 217 V HN 0.681 nan 8.190 nan 0.000 0.423 218 W N 4.792 126.146 121.300 0.090 0.000 2.438 218 W HA 0.710 5.370 4.660 -0.002 0.000 0.324 218 W C -0.238 176.361 176.519 0.134 0.000 1.119 218 W CA -1.403 56.022 57.345 0.134 0.000 1.221 218 W CB 1.225 30.613 29.460 -0.120 0.000 1.253 218 W HN 0.317 nan 8.180 nan 0.000 0.555 219 I N 4.564 125.425 120.570 0.484 0.000 2.389 219 I HA 0.130 4.299 4.170 -0.001 0.000 0.288 219 I C -0.087 176.235 176.117 0.340 0.000 0.999 219 I CA -0.879 60.639 61.300 0.363 0.000 1.129 219 I CB 1.191 39.422 38.000 0.385 0.000 1.288 219 I HN 0.404 nan 8.210 nan 0.000 0.444 220 N N 4.073 122.935 118.700 0.269 0.000 2.756 220 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 220 N C 0.235 175.916 175.510 0.284 0.000 1.062 220 N CA 0.822 54.039 53.050 0.279 0.000 0.696 220 N CB -0.524 38.117 38.487 0.257 0.000 0.946 220 N HN 0.759 nan 8.380 nan 0.000 0.548 221 E N 0.586 120.889 120.200 0.172 0.000 3.536 221 E HA 0.138 4.487 4.350 -0.001 0.000 0.381 221 E C 1.117 177.916 176.600 0.332 0.000 0.471 221 E CA -0.356 56.129 56.400 0.142 0.000 2.090 221 E CB 0.357 29.896 29.700 -0.269 0.000 2.208 221 E HN 0.318 nan 8.360 nan 0.000 0.475 222 E N 0.029 120.420 120.200 0.318 0.000 2.047 222 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 222 E C -0.142 176.503 176.600 0.074 0.000 0.987 222 E CA 0.955 57.454 56.400 0.164 0.000 0.799 222 E CB 0.228 30.003 29.700 0.124 0.000 0.752 222 E HN 0.213 nan 8.360 nan 0.000 0.449 223 D N -2.215 118.228 120.400 0.071 0.000 2.392 223 D HA 0.139 4.779 4.640 -0.001 0.000 0.246 223 D C 0.625 176.975 176.300 0.083 0.000 1.013 223 D CA -0.422 53.572 54.000 -0.010 0.000 0.993 223 D CB 0.805 41.581 40.800 -0.039 0.000 1.219 223 D HN 0.197 nan 8.370 nan 0.000 0.538 224 H N -0.564 118.546 119.070 0.067 0.000 2.387 224 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 224 H C 0.581 175.957 175.328 0.080 0.000 1.099 224 H CA 1.036 57.133 56.048 0.081 0.000 1.315 224 H CB 0.367 30.178 29.762 0.082 0.000 1.380 224 H HN 0.307 nan 8.280 nan 0.000 0.513 225 T N -1.482 113.163 114.554 0.151 0.000 2.912 225 T HA 0.513 4.862 4.350 -0.001 0.000 0.299 225 T C -0.765 173.937 174.700 0.004 0.000 1.052 225 T CA -1.214 60.934 62.100 0.079 0.000 0.996 225 T CB 3.057 71.938 68.868 0.021 0.000 1.070 225 T HN 0.155 nan 8.240 nan 0.000 0.465 226 R N 2.088 122.600 120.500 0.019 0.000 2.388 226 R HA 0.656 4.995 4.340 -0.001 0.000 0.314 226 R C -1.590 174.620 176.300 -0.149 0.000 0.959 226 R CA -0.726 55.337 56.100 -0.062 0.000 0.851 226 R CB 0.329 30.617 30.300 -0.020 0.000 1.168 226 R HN 0.654 nan 8.270 nan 0.000 0.472 227 I N 6.118 126.587 120.570 -0.169 0.000 2.377 227 I HA 0.429 4.598 4.170 -0.001 0.000 0.293 227 I C -0.598 175.474 176.117 -0.074 0.000 0.987 227 I CA -0.450 60.725 61.300 -0.210 0.000 1.185 227 I CB 1.683 39.526 38.000 -0.262 0.000 1.341 227 I HN 0.516 nan 8.210 nan 0.000 0.455 228 I N 4.319 124.789 120.570 -0.167 0.000 2.619 228 I HA 0.584 4.753 4.170 -0.001 0.000 0.292 228 I C -0.039 176.107 176.117 0.049 0.000 1.100 228 I CA -0.172 61.088 61.300 -0.067 0.000 1.043 228 I CB 2.186 40.064 38.000 -0.203 0.000 1.239 228 I HN 0.544 nan 8.210 nan 0.000 0.420 234 G N 0.045 108.871 108.800 0.042 0.000 4.331 234 G HA2 0.423 4.382 3.960 -0.001 0.000 0.299 234 G HA3 0.423 4.382 3.960 -0.001 0.000 0.299 234 G C -0.025 174.897 174.900 0.037 0.000 1.158 234 G CA -0.048 45.078 45.100 0.044 0.000 0.916 234 G HN 0.502 nan 8.290 nan 0.000 0.553 238 E N 0.959 121.216 120.200 0.095 0.000 2.107 238 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 238 E C 1.332 177.990 176.600 0.096 0.000 0.982 238 E CA 1.551 58.001 56.400 0.082 0.000 0.809 238 E CB 0.173 29.907 29.700 0.056 0.000 0.756 238 E HN 0.163 nan 8.360 nan 0.000 0.459 239 V N 0.744 120.723 119.914 0.107 0.000 2.295 239 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 239 V C 2.142 178.336 176.094 0.167 0.000 1.049 239 V CA 1.908 64.275 62.300 0.113 0.000 1.024 239 V CB -0.661 31.212 31.823 0.083 0.000 0.648 239 V HN 0.345 nan 8.190 nan 0.000 0.447 240 F N 0.669 120.644 119.950 0.042 0.000 2.325 240 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 240 F C 2.458 178.358 175.800 0.166 0.000 1.090 240 F CA 1.610 59.669 58.000 0.098 0.000 1.392 240 F CB -0.055 38.975 39.000 0.050 0.000 1.053 240 F HN 0.111 nan 8.300 nan 0.000 0.521 241 E N 0.618 120.919 120.200 0.168 0.000 2.152 241 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 241 E C 2.326 178.904 176.600 -0.037 0.000 0.983 241 E CA 0.789 57.228 56.400 0.065 0.000 0.818 241 E CB -0.234 29.519 29.700 0.088 0.000 0.758 241 E HN 0.422 nan 8.360 nan 0.000 0.467 242 R N -0.896 119.581 120.500 -0.039 0.000 2.093 242 R HA -0.065 4.274 4.340 -0.001 0.000 0.224 242 R C 2.375 178.510 176.300 -0.274 0.000 1.101 242 R CA 0.785 56.780 56.100 -0.175 0.000 0.979 242 R CB -0.397 29.820 30.300 -0.139 0.000 0.877 242 R HN 0.119 nan 8.270 nan 0.000 0.441 243 F N 1.688 121.504 119.950 -0.225 0.000 2.069 243 F HA -0.253 4.274 4.527 -0.001 0.000 0.298 243 F C 2.307 177.991 175.800 -0.193 0.000 1.113 243 F CA 2.437 60.390 58.000 -0.077 0.000 1.214 243 F CB -0.752 38.164 39.000 -0.140 0.000 0.978 243 F HN 0.101 nan 8.300 nan 0.000 0.474 244 T N -1.364 113.021 114.554 -0.282 0.000 2.788 244 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 244 T C 2.202 176.772 174.700 -0.215 0.000 1.044 244 T CA 1.339 63.237 62.100 -0.337 0.000 1.139 244 T CB -0.627 68.067 68.868 -0.289 0.000 0.867 244 T HN 0.305 nan 8.240 nan 0.000 0.454 245 R N 0.916 121.303 120.500 -0.189 0.000 2.073 245 R HA 0.010 4.350 4.340 -0.001 0.000 0.234 245 R C 2.973 179.173 176.300 -0.167 0.000 1.134 245 R CA 1.444 57.452 56.100 -0.154 0.000 0.952 245 R CB -0.949 29.261 30.300 -0.151 0.000 0.850 245 R HN 0.583 nan 8.270 nan 0.000 0.433 246 G N 0.914 109.551 108.800 -0.273 0.000 2.418 246 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 246 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 246 G C 1.453 176.371 174.900 0.030 0.000 1.158 246 G CA 0.454 45.475 45.100 -0.131 0.000 0.771 246 G HN 0.151 nan 8.290 nan 0.000 0.545 247 L N 0.349 121.543 121.223 -0.049 0.000 2.017 247 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 247 L C 3.236 180.121 176.870 0.024 0.000 1.073 247 L CA 1.671 56.470 54.840 -0.069 0.000 0.745 247 L CB -0.756 41.127 42.059 -0.292 0.000 0.894 247 L HN 0.175 nan 8.230 nan 0.000 0.432 248 T N -0.936 113.605 114.554 -0.023 0.000 2.674 248 T HA -0.216 4.133 4.350 -0.001 0.000 0.265 248 T C 1.775 176.471 174.700 -0.006 0.000 1.039 248 T CA 1.456 63.557 62.100 0.001 0.000 1.150 248 T CB -0.174 68.684 68.868 -0.016 0.000 0.864 248 T HN 0.350 nan 8.240 nan 0.000 0.427 249 E N 0.129 120.317 120.200 -0.019 0.000 2.110 249 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 249 E C 2.286 178.881 176.600 -0.008 0.000 0.988 249 E CA 0.740 57.131 56.400 -0.015 0.000 0.804 249 E CB -0.090 29.594 29.700 -0.027 0.000 0.745 249 E HN 0.221 nan 8.360 nan 0.000 0.458 250 V N 0.992 120.896 119.914 -0.016 0.000 2.379 250 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 250 V C 2.301 178.372 176.094 -0.038 0.000 1.044 250 V CA 1.961 64.241 62.300 -0.034 0.000 1.036 250 V CB -0.318 31.489 31.823 -0.025 0.000 0.664 250 V HN 0.286 nan 8.190 nan 0.000 0.453 251 E N 0.031 120.191 120.200 -0.067 0.000 2.150 251 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 251 E C 2.322 178.801 176.600 -0.201 0.000 0.985 251 E CA 1.034 57.245 56.400 -0.315 0.000 0.814 251 E CB -0.059 29.410 29.700 -0.385 0.000 0.752 251 E HN 0.336 nan 8.360 nan 0.000 0.466 252 K N 0.292 120.638 120.400 -0.090 0.000 2.097 252 K HA -0.181 4.139 4.320 -0.001 0.000 0.205 252 K C 2.181 178.752 176.600 -0.048 0.000 1.050 252 K CA 1.249 57.498 56.287 -0.064 0.000 0.938 252 K CB -0.357 32.124 32.500 -0.032 0.000 0.718 252 K HN 0.375 nan 8.250 nan 0.000 0.442 253 H N 0.766 119.772 119.070 -0.106 0.000 2.326 253 H HA -0.017 4.538 4.556 -0.001 0.000 0.301 253 H C 2.129 177.390 175.328 -0.111 0.000 1.081 253 H CA 1.534 57.523 56.048 -0.098 0.000 1.334 253 H CB 0.012 29.714 29.762 -0.099 0.000 1.385 253 H HN 0.120 nan 8.280 nan 0.000 0.504 254 I N 0.696 121.289 120.570 0.038 0.000 2.179 254 I HA -0.240 3.930 4.170 -0.001 0.000 0.242 254 I C 2.665 178.712 176.117 -0.117 0.000 1.088 254 I CA 1.375 62.651 61.300 -0.040 0.000 1.357 254 I CB -0.236 37.699 38.000 -0.110 0.000 1.051 254 I HN 0.107 nan 8.210 nan 0.000 0.409 255 K N 1.471 121.783 120.400 -0.147 0.000 2.152 255 K HA -0.262 4.057 4.320 -0.001 0.000 0.206 255 K C 1.549 178.079 176.600 -0.117 0.000 1.048 255 K CA 2.236 58.442 56.287 -0.136 0.000 0.933 255 K CB -0.312 32.106 32.500 -0.137 0.000 0.721 255 K HN 0.515 nan 8.250 nan 0.000 0.447 256 D N -1.137 119.181 120.400 -0.137 0.000 2.301 256 D HA -0.040 4.600 4.640 -0.001 0.000 0.206 256 D C 1.437 177.640 176.300 -0.163 0.000 0.979 256 D CA 0.661 54.577 54.000 -0.140 0.000 0.874 256 D CB 0.175 40.888 40.800 -0.145 0.000 0.968 256 D HN -0.008 nan 8.370 nan 0.000 0.510 257 K N -0.921 119.350 120.400 -0.215 0.000 2.323 257 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 257 K C 1.679 178.209 176.600 -0.117 0.000 1.043 257 K CA 1.371 57.539 56.287 -0.199 0.000 0.997 257 K CB 0.425 32.740 32.500 -0.309 0.000 0.807 257 K HN 0.352 nan 8.250 nan 0.000 0.497 258 T N -5.880 108.615 114.554 -0.098 0.000 2.954 258 T HA 0.281 4.631 4.350 -0.001 0.000 0.252 258 T C 1.451 176.112 174.700 -0.065 0.000 0.983 258 T CA 0.494 62.552 62.100 -0.070 0.000 0.941 258 T CB 0.830 69.663 68.868 -0.058 0.000 1.141 258 T HN 0.150 nan 8.240 nan 0.000 0.500 259 G N 1.909 110.663 108.800 -0.076 0.000 2.234 259 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.235 259 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.235 259 G C 0.001 174.862 174.900 -0.065 0.000 0.997 259 G CA 0.157 45.218 45.100 -0.065 0.000 0.623 259 G HN 0.762 nan 8.290 nan 0.000 0.514 260 K N 1.123 121.481 120.400 -0.070 0.000 2.090 260 K HA 0.651 4.970 4.320 -0.001 0.000 0.249 260 K C 0.556 177.083 176.600 -0.123 0.000 0.995 260 K CA -0.075 56.171 56.287 -0.069 0.000 0.914 260 K CB 1.073 33.545 32.500 -0.046 0.000 1.057 260 K HN 0.651 nan 8.250 nan 0.000 0.462 261 E N 0.135 120.263 120.200 -0.120 0.000 2.431 261 E HA 0.355 4.704 4.350 -0.001 0.000 0.240 261 E C -0.822 175.701 176.600 -0.129 0.000 0.867 261 E CA -0.851 55.403 56.400 -0.244 0.000 0.888 261 E CB 0.337 29.940 29.700 -0.162 0.000 1.739 261 E HN 0.157 nan 8.360 nan 0.000 0.413 265 N N 0.042 118.668 118.700 -0.124 0.000 2.610 265 N HA 0.309 5.049 4.740 -0.001 0.000 0.264 265 N C -0.037 175.438 175.510 -0.058 0.000 1.348 265 N CA -0.649 52.362 53.050 -0.065 0.000 0.819 265 N CB 0.945 39.418 38.487 -0.023 0.000 1.521 265 N HN 0.282 nan 8.380 nan 0.000 0.497 266 D N -0.908 119.494 120.400 0.003 0.000 2.144 266 D HA -0.196 4.444 4.640 -0.001 0.000 0.199 266 D C 1.019 177.399 176.300 0.134 0.000 0.984 266 D CA 1.686 55.714 54.000 0.047 0.000 0.834 266 D CB -0.147 40.682 40.800 0.050 0.000 0.955 266 D HN 0.728 nan 8.370 nan 0.000 0.465 267 H N 0.048 119.145 119.070 0.044 0.000 2.403 267 H HA 0.005 4.561 4.556 -0.001 0.000 0.298 267 H C 1.598 177.010 175.328 0.140 0.000 1.059 267 H CA 1.008 57.130 56.048 0.123 0.000 1.363 267 H CB -0.024 29.792 29.762 0.089 0.000 1.410 267 H HN -0.031 nan 8.280 nan 0.000 0.528 268 L N -0.553 120.538 121.223 -0.219 0.000 2.556 268 L HA 0.316 4.656 4.340 -0.001 0.000 0.226 268 L C 1.578 178.165 176.870 -0.471 0.000 1.089 268 L CA 0.979 55.543 54.840 -0.459 0.000 0.864 268 L CB -0.109 41.651 42.059 -0.498 0.000 1.067 268 L HN 0.670 nan 8.230 nan 0.000 0.477 269 G N -0.420 108.187 108.800 -0.322 0.000 2.509 269 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.259 269 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.259 269 G C -0.108 174.519 174.900 -0.455 0.000 1.169 269 G CA -0.177 44.667 45.100 -0.426 0.000 0.953 269 G HN -0.015 nan 8.290 nan 0.000 0.563 270 F N 0.936 120.744 119.950 -0.235 0.000 2.495 270 F HA 0.462 4.989 4.527 -0.001 0.000 0.365 270 F C 1.173 176.842 175.800 -0.218 0.000 1.090 270 F CA -0.187 57.708 58.000 -0.175 0.000 1.235 270 F CB 1.282 40.181 39.000 -0.168 0.000 1.119 270 F HN 0.292 nan 8.300 nan 0.000 0.562 271 V N 5.685 125.597 119.914 -0.003 0.000 2.432 271 V HA 0.232 4.351 4.120 -0.001 0.000 0.271 271 V C 0.223 176.308 176.094 -0.014 0.000 1.046 271 V CA -0.513 61.739 62.300 -0.081 0.000 0.945 271 V CB 0.692 32.491 31.823 -0.040 0.000 0.992 271 V HN 0.470 nan 8.190 nan 0.000 0.471 272 L N 3.760 124.972 121.223 -0.019 0.000 2.303 272 L HA 0.441 4.780 4.340 -0.001 0.000 0.266 272 L C 1.496 178.413 176.870 0.079 0.000 1.011 272 L CA -0.218 54.624 54.840 0.005 0.000 0.818 272 L CB 2.142 44.195 42.059 -0.011 0.000 1.326 272 L HN 0.642 nan 8.230 nan 0.000 0.435 273 T N -0.071 114.498 114.554 0.025 0.000 2.622 273 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 273 T C 0.746 175.510 174.700 0.106 0.000 1.047 273 T CA 1.143 63.261 62.100 0.030 0.000 1.159 273 T CB -0.103 68.747 68.868 -0.031 0.000 0.863 273 T HN 0.630 nan 8.240 nan 0.000 0.422 274 C N 5.073 124.429 119.300 0.094 0.000 2.303 274 C HA 0.349 4.808 4.460 -0.001 0.000 0.341 274 C C -1.128 173.941 174.990 0.132 0.000 1.244 274 C CA -2.384 56.703 59.018 0.116 0.000 1.765 274 C CB 0.551 28.336 27.740 0.075 0.000 2.379 274 C HN 0.349 nan 8.230 nan 0.000 0.530 275 P HA -0.128 nan 4.420 nan 0.000 0.227 275 P C 1.256 178.628 177.300 0.121 0.000 1.145 275 P CA 1.591 64.841 63.100 0.250 0.000 0.769 275 P CB -0.130 31.847 31.700 0.463 0.000 0.769 276 S N -0.968 114.663 115.700 -0.114 0.000 2.522 276 S HA -0.030 4.439 4.470 -0.001 0.000 0.227 276 S C 1.156 175.831 174.600 0.125 0.000 0.986 276 S CA 0.422 58.431 58.200 -0.318 0.000 0.929 276 S CB -1.087 61.785 63.200 -0.546 0.000 0.769 276 S HN 0.219 nan 8.310 nan 0.000 0.529 277 N N 0.625 119.377 118.700 0.087 0.000 2.328 277 N HA 0.413 5.153 4.740 -0.001 0.000 0.247 277 N C -0.589 174.909 175.510 -0.021 0.000 1.165 277 N CA -0.229 52.856 53.050 0.059 0.000 0.873 277 N CB 0.462 38.961 38.487 0.019 0.000 1.125 277 N HN 0.309 nan 8.380 nan 0.000 0.513 278 L N -0.311 120.861 121.223 -0.084 0.000 2.476 278 L HA 0.335 4.675 4.340 -0.001 0.000 0.255 278 L C 1.652 178.257 176.870 -0.442 0.000 1.218 278 L CA 0.318 54.982 54.840 -0.293 0.000 0.819 278 L CB 0.335 42.142 42.059 -0.420 0.000 1.119 278 L HN 0.347 nan 8.230 nan 0.000 0.485 279 G N 0.376 108.818 108.800 -0.596 0.000 3.487 279 G HA2 -0.400 3.559 3.960 -0.001 0.000 0.295 279 G HA3 -0.400 3.559 3.960 -0.001 0.000 0.295 279 G C 0.832 175.448 174.900 -0.472 0.000 1.454 279 G CA 0.651 45.100 45.100 -1.084 0.000 1.039 279 G HN 0.747 nan 8.290 nan 0.000 0.624 280 T N -0.954 113.511 114.554 -0.149 0.000 3.031 280 T HA 0.413 4.763 4.350 -0.001 0.000 0.254 280 T C 2.797 177.534 174.700 0.062 0.000 1.060 280 T CA 1.896 64.084 62.100 0.146 0.000 1.135 280 T CB -0.017 68.965 68.868 0.190 0.000 0.896 280 T HN 2.685 nan 8.240 nan 0.000 0.472 281 G N 1.129 109.927 108.800 -0.004 0.000 2.180 281 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.263 281 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.263 281 G C 0.132 175.038 174.900 0.009 0.000 0.989 281 G CA 0.285 45.376 45.100 -0.016 0.000 0.692 281 G HN 0.741 nan 8.290 nan 0.000 0.526 282 V N 0.541 120.482 119.914 0.044 0.000 2.498 282 V HA 0.523 4.642 4.120 -0.001 0.000 0.279 282 V C 0.889 176.992 176.094 0.016 0.000 1.048 282 V CA -0.214 62.115 62.300 0.048 0.000 0.967 282 V CB 1.598 33.479 31.823 0.098 0.000 0.988 282 V HN 0.378 nan 8.190 nan 0.000 0.473 283 R N 3.833 124.319 120.500 -0.023 0.000 2.407 283 R HA 0.420 4.759 4.340 -0.001 0.000 0.298 283 R C -1.052 175.212 176.300 -0.061 0.000 1.166 283 R CA -0.378 55.705 56.100 -0.027 0.000 1.006 283 R CB 1.011 31.297 30.300 -0.024 0.000 1.145 283 R HN 0.784 nan 8.270 nan 0.000 0.538 284 C N 4.194 123.465 119.300 -0.049 0.000 2.265 284 C HA 0.675 5.134 4.460 -0.001 0.000 0.332 284 C C 0.019 174.993 174.990 -0.027 0.000 1.248 284 C CA -0.120 58.862 59.018 -0.060 0.000 1.727 284 C CB -0.297 27.404 27.740 -0.064 0.000 2.348 284 C HN 0.855 nan 8.230 nan 0.000 0.519 285 S N 5.099 120.790 115.700 -0.015 0.000 2.595 285 S HA 0.881 5.351 4.470 -0.001 0.000 0.281 285 S C -0.879 173.754 174.600 0.055 0.000 1.117 285 S CA -0.505 57.712 58.200 0.029 0.000 0.873 285 S CB 1.481 64.712 63.200 0.051 0.000 1.108 285 S HN 1.700 nan 8.310 nan 0.000 0.477 286 V N -1.033 118.943 119.914 0.104 0.000 2.808 286 V HA 0.566 4.685 4.120 -0.001 0.000 0.308 286 V C -0.979 175.256 176.094 0.235 0.000 1.099 286 V CA -0.785 61.595 62.300 0.133 0.000 0.920 286 V CB 1.343 33.222 31.823 0.094 0.000 1.014 286 V HN 1.082 nan 8.190 nan 0.000 0.425 287 H N 2.849 121.944 119.070 0.042 0.000 2.782 287 H HA 0.707 5.262 4.556 -0.001 0.000 0.285 287 H C 0.197 175.575 175.328 0.083 0.000 1.093 287 H CA 0.183 56.262 56.048 0.053 0.000 1.410 287 H CB 1.670 31.445 29.762 0.022 0.000 1.439 287 H HN 1.072 nan 8.280 nan 0.000 0.469 288 A N 3.991 126.919 122.820 0.179 0.000 2.340 288 A HA 0.377 4.696 4.320 -0.001 0.000 0.331 288 A C -0.306 177.400 177.584 0.202 0.000 1.140 288 A CA -0.921 51.233 52.037 0.194 0.000 0.801 288 A CB 1.028 20.147 19.000 0.198 0.000 1.234 288 A HN 0.695 nan 8.150 nan 0.000 0.469 289 K N 1.960 122.482 120.400 0.204 0.000 2.296 289 K HA 0.462 4.781 4.320 -0.001 0.000 0.257 289 K C -1.250 175.496 176.600 0.242 0.000 1.088 289 K CA 0.233 56.626 56.287 0.177 0.000 0.980 289 K CB 0.373 32.918 32.500 0.075 0.000 1.430 289 K HN 0.557 nan 8.250 nan 0.000 0.441 290 L N 4.890 126.252 121.223 0.230 0.000 2.502 290 L HA 0.273 4.612 4.340 -0.001 0.000 0.247 290 L C -1.710 175.207 176.870 0.078 0.000 1.180 290 L CA -1.459 53.455 54.840 0.124 0.000 0.956 290 L CB 0.867 42.907 42.059 -0.033 0.000 1.282 290 L HN 0.350 nan 8.230 nan 0.000 0.470 291 P HA -0.083 nan 4.420 nan 0.000 0.218 291 P C 0.531 177.792 177.300 -0.065 0.000 1.152 291 P CA 1.050 64.184 63.100 0.056 0.000 0.826 291 P CB 0.256 31.970 31.700 0.024 0.000 0.790 295 K N 0.893 121.242 120.400 -0.084 0.000 2.366 295 K HA 0.059 4.379 4.320 -0.001 0.000 0.198 295 K C 0.098 176.679 176.600 -0.032 0.000 1.044 295 K CA 0.684 56.946 56.287 -0.042 0.000 0.973 295 K CB 0.149 32.615 32.500 -0.055 0.000 0.767 295 K HN 0.473 nan 8.250 nan 0.000 0.475 296 D N 1.464 121.827 120.400 -0.062 0.000 2.312 296 D HA -0.000 4.639 4.640 -0.001 0.000 0.252 296 D C 0.617 176.930 176.300 0.022 0.000 1.150 296 D CA 0.117 54.099 54.000 -0.030 0.000 0.870 296 D CB 1.081 41.846 40.800 -0.059 0.000 1.153 296 D HN -0.141 nan 8.370 nan 0.000 0.457 297 K N 3.072 123.488 120.400 0.027 0.000 2.147 297 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 297 K C 1.335 177.968 176.600 0.055 0.000 1.049 297 K CA 0.759 57.070 56.287 0.040 0.000 0.936 297 K CB 0.181 32.695 32.500 0.022 0.000 0.722 297 K HN 0.460 nan 8.250 nan 0.000 0.446 298 R N -0.593 119.942 120.500 0.058 0.000 2.319 298 R HA -0.001 4.338 4.340 -0.001 0.000 0.204 298 R C 1.709 178.078 176.300 0.115 0.000 0.954 298 R CA -0.142 55.994 56.100 0.060 0.000 1.066 298 R CB -0.178 30.146 30.300 0.039 0.000 0.991 298 R HN 0.037 nan 8.270 nan 0.000 0.486 299 F N 2.667 122.576 119.950 -0.069 0.000 2.126 299 F HA -0.198 4.328 4.527 -0.002 0.000 0.299 299 F C 2.286 178.028 175.800 -0.096 0.000 1.096 299 F CA 1.466 59.405 58.000 -0.102 0.000 1.255 299 F CB -0.149 38.757 39.000 -0.158 0.000 0.997 299 F HN -0.002 nan 8.300 nan 0.000 0.479 300 E N 0.909 121.065 120.200 -0.072 0.000 2.031 300 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 300 E C 2.154 178.678 176.600 -0.127 0.000 0.994 300 E CA 1.841 58.132 56.400 -0.182 0.000 0.800 300 E CB -0.319 29.324 29.700 -0.095 0.000 0.752 300 E HN 0.736 nan 8.360 nan 0.000 0.447 301 E N 0.022 120.189 120.200 -0.054 0.000 2.150 301 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 301 E C 2.398 178.978 176.600 -0.033 0.000 0.985 301 E CA 0.747 57.123 56.400 -0.040 0.000 0.814 301 E CB -0.476 29.214 29.700 -0.017 0.000 0.752 301 E HN 0.254 nan 8.360 nan 0.000 0.466 302 I N 1.470 122.034 120.570 -0.010 0.000 2.163 302 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 302 I C 2.463 178.562 176.117 -0.029 0.000 1.085 302 I CA 1.145 62.450 61.300 0.009 0.000 1.347 302 I CB -0.277 37.769 38.000 0.078 0.000 1.044 302 I HN 0.296 nan 8.210 nan 0.000 0.408 303 C N -0.031 119.212 119.300 -0.095 0.000 2.446 303 C HA -0.147 4.313 4.460 -0.001 0.000 0.277 303 C C 2.952 177.883 174.990 -0.098 0.000 1.275 303 C CA 1.513 60.451 59.018 -0.133 0.000 1.727 303 C CB -1.242 26.331 27.740 -0.279 0.000 2.010 303 C HN 0.509 nan 8.230 nan 0.000 0.486 304 T N 0.788 115.285 114.554 -0.096 0.000 2.803 304 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 304 T C 0.909 175.581 174.700 -0.046 0.000 1.052 304 T CA 1.141 63.198 62.100 -0.071 0.000 1.136 304 T CB -0.111 68.717 68.868 -0.066 0.000 0.864 304 T HN 0.643 nan 8.240 nan 0.000 0.467 308 L N 0.541 121.731 121.223 -0.054 0.000 2.327 308 L HA 0.595 4.934 4.340 -0.001 0.000 0.258 308 L C -0.100 176.712 176.870 -0.096 0.000 1.024 308 L CA -1.064 53.738 54.840 -0.064 0.000 0.825 308 L CB 2.318 44.339 42.059 -0.064 0.000 1.386 308 L HN 0.010 nan 8.230 nan 0.000 0.417 309 Q N 1.130 120.875 119.800 -0.093 0.000 2.394 309 Q HA 0.573 4.912 4.340 -0.001 0.000 0.273 309 Q C -1.649 174.280 176.000 -0.118 0.000 1.089 309 Q CA -1.137 54.597 55.803 -0.116 0.000 0.812 309 Q CB 2.876 31.563 28.738 -0.084 0.000 1.353 309 Q HN 0.526 nan 8.270 nan 0.000 0.438 310 K N 1.043 121.343 120.400 -0.166 0.000 2.267 310 K HA 0.727 5.047 4.320 -0.001 0.000 0.246 310 K C -0.956 175.653 176.600 0.016 0.000 0.954 310 K CA -0.985 55.237 56.287 -0.108 0.000 0.824 310 K CB 2.746 35.016 32.500 -0.383 0.000 1.167 310 K HN 0.642 nan 8.250 nan 0.000 0.431 311 R N 1.059 121.633 120.500 0.123 0.000 2.522 311 R HA 0.297 4.636 4.340 -0.001 0.000 0.283 311 R C -0.681 175.619 176.300 0.001 0.000 1.074 311 R CA -0.530 55.609 56.100 0.066 0.000 0.925 311 R CB 2.001 32.300 30.300 -0.003 0.000 1.205 311 R HN 0.983 nan 8.270 nan 0.000 0.436 312 G N 1.094 109.827 108.800 -0.110 0.000 2.527 312 G HA2 0.350 4.309 3.960 -0.001 0.000 0.248 312 G HA3 0.350 4.309 3.960 -0.001 0.000 0.248 312 G C -0.696 174.004 174.900 -0.333 0.000 1.231 312 G CA 0.172 44.980 45.100 -0.486 0.000 0.838 312 G HN 0.461 nan 8.290 nan 0.000 0.570 313 T N -1.246 113.074 114.554 -0.390 0.000 2.885 313 T HA 0.635 4.984 4.350 -0.001 0.000 0.322 313 T C -0.251 174.335 174.700 -0.190 0.000 1.387 313 T CA 0.029 61.977 62.100 -0.254 0.000 1.041 313 T CB 1.359 70.027 68.868 -0.333 0.000 1.287 313 T HN 1.310 nan 8.240 nan 0.000 0.491 323 G N -0.398 108.389 108.800 -0.022 0.000 2.141 323 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.231 323 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.231 323 G C 0.355 175.311 174.900 0.094 0.000 0.984 323 G CA 0.313 45.456 45.100 0.073 0.000 0.660 323 G HN 1.628 nan 8.290 nan 0.000 0.525 324 V N 0.701 120.566 119.914 -0.082 0.000 2.530 324 V HA 0.607 4.726 4.120 -0.001 0.000 0.282 324 V C 0.086 175.996 176.094 -0.307 0.000 1.048 324 V CA -0.283 61.968 62.300 -0.081 0.000 0.997 324 V CB 0.731 32.496 31.823 -0.098 0.000 0.987 324 V HN 0.246 nan 8.190 nan 0.000 0.477 325 Y N 1.649 121.937 120.300 -0.020 0.000 2.462 325 Y HA 0.431 4.981 4.550 -0.001 0.000 0.346 325 Y C 0.057 175.896 175.900 -0.102 0.000 0.976 325 Y CA -0.965 57.122 58.100 -0.022 0.000 1.044 325 Y CB 1.809 40.357 38.460 0.147 0.000 1.230 325 Y HN 0.573 nan 8.280 nan 0.000 0.455 326 D N 3.489 123.872 120.400 -0.028 0.000 2.317 326 D HA 0.257 4.896 4.640 -0.001 0.000 0.234 326 D C -1.026 175.311 176.300 0.061 0.000 1.112 326 D CA -0.129 53.847 54.000 -0.039 0.000 0.840 326 D CB 0.625 41.371 40.800 -0.089 0.000 1.078 326 D HN 0.301 nan 8.370 nan 0.000 0.486 327 I N 3.379 123.997 120.570 0.080 0.000 2.330 327 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 327 I C 0.561 176.695 176.117 0.028 0.000 1.001 327 I CA -0.656 60.672 61.300 0.046 0.000 1.193 327 I CB 0.592 38.628 38.000 0.061 0.000 1.345 327 I HN 0.305 nan 8.210 nan 0.000 0.461 328 S N 5.378 121.079 115.700 0.002 0.000 2.671 328 S HA 0.564 5.034 4.470 -0.001 0.000 0.299 328 S C -0.469 174.121 174.600 -0.016 0.000 1.116 328 S CA -1.040 57.158 58.200 -0.003 0.000 0.912 328 S CB 2.075 65.276 63.200 0.001 0.000 1.130 328 S HN 0.623 nan 8.310 nan 0.000 0.501 329 N N 0.606 119.298 118.700 -0.013 0.000 2.497 329 N HA 0.072 4.812 4.740 -0.001 0.000 0.268 329 N C 0.523 176.030 175.510 -0.005 0.000 1.171 329 N CA -0.579 52.463 53.050 -0.012 0.000 0.948 329 N CB 1.112 39.594 38.487 -0.008 0.000 1.069 329 N HN 0.616 nan 8.380 nan 0.000 0.460 330 L N 1.064 122.280 121.223 -0.012 0.000 2.131 330 L HA 0.097 4.436 4.340 -0.001 0.000 0.206 330 L C 0.012 176.892 176.870 0.017 0.000 1.087 330 L CA 1.363 56.194 54.840 -0.015 0.000 0.767 330 L CB -0.287 41.752 42.059 -0.033 0.000 0.917 330 L HN 0.501 nan 8.230 nan 0.000 0.441 331 D N -0.602 119.818 120.400 0.034 0.000 2.304 331 D HA 0.201 4.840 4.640 -0.001 0.000 0.247 331 D C 0.679 177.029 176.300 0.085 0.000 1.089 331 D CA -0.212 53.831 54.000 0.071 0.000 0.910 331 D CB 1.382 42.219 40.800 0.061 0.000 1.199 331 D HN 0.145 nan 8.370 nan 0.000 0.426 332 R N 0.410 120.977 120.500 0.111 0.000 2.610 332 R HA 0.171 4.510 4.340 -0.001 0.000 0.171 332 R C -0.025 176.239 176.300 -0.059 0.000 0.892 332 R CA -0.134 56.005 56.100 0.065 0.000 1.086 332 R CB -0.202 30.195 30.300 0.162 0.000 1.320 332 R HN 0.264 nan 8.270 nan 0.000 0.582 333 L N 0.553 121.636 121.223 -0.234 0.000 2.296 333 L HA 0.542 4.882 4.340 -0.001 0.000 0.286 333 L C 0.532 177.276 176.870 -0.209 0.000 1.023 333 L CA 0.852 55.407 54.840 -0.475 0.000 0.812 333 L CB 1.583 42.927 42.059 -1.193 0.000 1.223 333 L HN 0.646 nan 8.230 nan 0.000 0.421 334 G N 2.453 111.291 108.800 0.063 0.000 2.211 334 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.201 334 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.201 334 G C 0.001 174.942 174.900 0.069 0.000 0.997 334 G CA 0.154 45.367 45.100 0.189 0.000 0.652 334 G HN 1.200 nan 8.290 nan 0.000 0.500 335 S N -0.468 115.243 115.700 0.019 0.000 2.618 335 S HA 0.852 5.321 4.470 -0.001 0.000 0.277 335 S C -0.051 174.532 174.600 -0.028 0.000 1.138 335 S CA 0.655 58.844 58.200 -0.018 0.000 0.844 335 S CB 1.977 65.192 63.200 0.026 0.000 1.127 335 S HN 1.773 nan 8.310 nan 0.000 0.474 336 S N 0.655 116.335 115.700 -0.034 0.000 2.707 336 S HA 0.465 4.934 4.470 -0.001 0.000 0.276 336 S C 0.672 175.323 174.600 0.086 0.000 1.179 336 S CA -0.352 57.864 58.200 0.027 0.000 0.992 336 S CB 0.470 63.674 63.200 0.007 0.000 1.030 336 S HN 0.773 nan 8.310 nan 0.000 0.554 337 E N 0.291 120.586 120.200 0.158 0.000 2.077 337 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 337 E C 1.945 178.540 176.600 -0.009 0.000 0.989 337 E CA 1.209 57.715 56.400 0.176 0.000 0.800 337 E CB -0.624 29.313 29.700 0.395 0.000 0.746 337 E HN 0.465 nan 8.360 nan 0.000 0.452 338 V N 1.243 121.150 119.914 -0.011 0.000 2.295 338 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 338 V C 1.922 177.941 176.094 -0.124 0.000 1.049 338 V CA 2.114 64.337 62.300 -0.128 0.000 1.024 338 V CB -0.458 31.345 31.823 -0.033 0.000 0.648 338 V HN 0.296 nan 8.190 nan 0.000 0.447 339 E N -0.370 119.796 120.200 -0.058 0.000 2.072 339 E HA -0.267 4.082 4.350 -0.001 0.000 0.191 339 E C 2.272 178.840 176.600 -0.054 0.000 0.985 339 E CA 1.248 57.619 56.400 -0.048 0.000 0.801 339 E CB -0.193 29.493 29.700 -0.024 0.000 0.750 339 E HN 0.646 nan 8.360 nan 0.000 0.452 340 Q N 0.348 120.122 119.800 -0.043 0.000 2.119 340 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 340 Q C 2.258 178.210 176.000 -0.079 0.000 0.972 340 Q CA 1.071 56.852 55.803 -0.037 0.000 0.847 340 Q CB 0.164 28.903 28.738 0.000 0.000 0.903 340 Q HN 0.120 nan 8.270 nan 0.000 0.433 341 V N 1.133 120.955 119.914 -0.153 0.000 2.488 341 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 341 V C 1.460 177.454 176.094 -0.166 0.000 1.046 341 V CA 1.294 63.465 62.300 -0.215 0.000 1.053 341 V CB -0.271 31.262 31.823 -0.483 0.000 0.679 341 V HN 0.373 nan 8.190 nan 0.000 0.458 342 N N -1.008 117.600 118.700 -0.153 0.000 2.494 342 N HA -0.096 4.644 4.740 -0.001 0.000 0.182 342 N C 1.647 177.117 175.510 -0.067 0.000 1.076 342 N CA 1.062 54.050 53.050 -0.103 0.000 0.908 342 N CB -0.454 37.979 38.487 -0.089 0.000 0.967 342 N HN 0.478 nan 8.380 nan 0.000 0.449 343 C N -0.095 119.167 119.300 -0.063 0.000 2.466 343 C HA 0.049 4.508 4.460 -0.001 0.000 0.278 343 C C 2.610 177.578 174.990 -0.036 0.000 1.288 343 C CA 0.374 59.367 59.018 -0.042 0.000 1.722 343 C CB -0.783 26.936 27.740 -0.034 0.000 2.017 343 C HN 0.172 nan 8.230 nan 0.000 0.488 344 V N 1.180 121.069 119.914 -0.042 0.000 2.358 344 V HA -0.167 3.953 4.120 -0.001 0.000 0.246 344 V C 2.190 178.271 176.094 -0.021 0.000 1.047 344 V CA 2.189 64.472 62.300 -0.028 0.000 1.035 344 V CB -0.590 31.215 31.823 -0.030 0.000 0.658 344 V HN 0.530 nan 8.190 nan 0.000 0.452 345 I N -0.207 120.342 120.570 -0.034 0.000 2.099 345 I HA -0.277 3.893 4.170 -0.001 0.000 0.239 345 I C 2.598 178.702 176.117 -0.021 0.000 1.066 345 I CA 1.826 63.110 61.300 -0.026 0.000 1.324 345 I CB -0.487 37.490 38.000 -0.039 0.000 1.037 345 I HN 0.226 nan 8.210 nan 0.000 0.401 346 K N 0.730 121.114 120.400 -0.026 0.000 2.057 346 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 346 K C 2.189 178.778 176.600 -0.018 0.000 1.049 346 K CA 1.472 57.745 56.287 -0.022 0.000 0.931 346 K CB -0.505 31.981 32.500 -0.024 0.000 0.714 346 K HN 0.471 nan 8.250 nan 0.000 0.440 347 G N 0.885 109.676 108.800 -0.015 0.000 2.418 347 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 347 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 347 G C 1.545 176.447 174.900 0.003 0.000 1.158 347 G CA 0.642 45.738 45.100 -0.007 0.000 0.771 347 G HN 0.099 nan 8.290 nan 0.000 0.545 348 V N 0.503 120.421 119.914 0.007 0.000 2.515 348 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 348 V C 2.712 178.800 176.094 -0.009 0.000 1.058 348 V CA 1.914 64.225 62.300 0.018 0.000 1.064 348 V CB -0.296 31.546 31.823 0.031 0.000 0.675 348 V HN 0.335 nan 8.190 nan 0.000 0.461 349 K N -0.436 119.952 120.400 -0.021 0.000 2.155 349 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 349 K C 2.028 178.594 176.600 -0.057 0.000 1.052 349 K CA 0.955 57.216 56.287 -0.043 0.000 0.948 349 K CB -0.132 32.349 32.500 -0.033 0.000 0.728 349 K HN 0.324 nan 8.250 nan 0.000 0.448 350 V N 1.592 121.484 119.914 -0.037 0.000 2.453 350 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 350 V C 2.060 178.128 176.094 -0.043 0.000 1.048 350 V CA 1.317 63.595 62.300 -0.037 0.000 1.049 350 V CB -0.266 31.545 31.823 -0.020 0.000 0.672 350 V HN 0.274 nan 8.190 nan 0.000 0.457 351 L N -0.670 120.539 121.223 -0.024 0.000 2.093 351 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 351 L C 2.303 179.113 176.870 -0.099 0.000 1.085 351 L CA 1.593 56.425 54.840 -0.014 0.000 0.755 351 L CB -0.435 41.662 42.059 0.063 0.000 0.904 351 L HN 0.277 nan 8.230 nan 0.000 0.435 352 I N -0.706 119.771 120.570 -0.155 0.000 2.315 352 I HA -0.172 3.998 4.170 -0.001 0.000 0.248 352 I C 1.376 177.288 176.117 -0.341 0.000 1.117 352 I CA 0.596 61.682 61.300 -0.356 0.000 1.404 352 I CB -0.104 37.654 38.000 -0.402 0.000 1.071 352 I HN 0.262 nan 8.210 nan 0.000 0.419 356 K N 0.850 121.140 120.400 -0.184 0.000 2.155 356 K HA 0.032 4.351 4.320 -0.001 0.000 0.203 356 K C 1.490 178.017 176.600 -0.121 0.000 1.052 356 K CA 0.976 57.179 56.287 -0.139 0.000 0.948 356 K CB 0.151 32.574 32.500 -0.128 0.000 0.728 356 K HN -0.071 nan 8.250 nan 0.000 0.448 357 K N 0.995 121.330 120.400 -0.110 0.000 2.057 357 K HA -0.055 4.265 4.320 -0.001 0.000 0.206 357 K C 2.028 178.578 176.600 -0.083 0.000 1.050 357 K CA 1.112 57.351 56.287 -0.080 0.000 0.935 357 K CB -0.301 32.161 32.500 -0.064 0.000 0.715 357 K HN 0.174 nan 8.250 nan 0.000 0.439 358 L N 0.890 122.050 121.223 -0.105 0.000 2.141 358 L HA -0.118 4.221 4.340 -0.001 0.000 0.209 358 L C 2.156 178.937 176.870 -0.149 0.000 1.094 358 L CA 1.031 55.825 54.840 -0.076 0.000 0.763 358 L CB -0.404 41.642 42.059 -0.022 0.000 0.908 358 L HN 0.225 nan 8.230 nan 0.000 0.437 359 E N 0.519 120.512 120.200 -0.345 0.000 2.110 359 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 359 E C 2.011 178.537 176.600 -0.122 0.000 0.988 359 E CA 1.090 57.253 56.400 -0.394 0.000 0.804 359 E CB 0.018 29.520 29.700 -0.329 0.000 0.745 359 E HN 0.415 nan 8.360 nan 0.000 0.458 360 K N -0.904 119.443 120.400 -0.088 0.000 2.365 360 K HA 0.022 4.341 4.320 -0.001 0.000 0.197 360 K C 1.079 177.666 176.600 -0.021 0.000 1.042 360 K CA 0.562 56.824 56.287 -0.041 0.000 0.987 360 K CB 0.551 33.028 32.500 -0.038 0.000 0.779 360 K HN 0.265 nan 8.250 nan 0.000 0.484 361 G N 1.694 110.481 108.800 -0.020 0.000 2.159 361 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.227 361 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.227 361 G C -0.328 174.568 174.900 -0.007 0.000 0.986 361 G CA -0.112 44.988 45.100 0.000 0.000 0.651 361 G HN 0.348 nan 8.290 nan 0.000 0.523 362 E N 0.437 120.625 120.200 -0.019 0.000 2.369 362 E HA 0.509 4.859 4.350 -0.001 0.000 0.255 362 E C 0.369 176.958 176.600 -0.018 0.000 1.172 362 E CA 0.054 56.443 56.400 -0.019 0.000 0.932 362 E CB 0.955 30.640 29.700 -0.025 0.000 1.040 362 E HN 0.186 nan 8.360 nan 0.000 0.454 363 S N 0.355 116.045 115.700 -0.016 0.000 2.610 363 S HA 0.309 4.778 4.470 -0.001 0.000 0.273 363 S C 0.274 174.861 174.600 -0.020 0.000 1.274 363 S CA -0.669 57.522 58.200 -0.015 0.000 1.023 363 S CB 0.222 63.416 63.200 -0.011 0.000 0.962 363 S HN 0.535 nan 8.310 nan 0.000 0.523 364 I N 0.066 120.624 120.570 -0.020 0.000 3.326 364 I HA 0.544 4.714 4.170 -0.001 0.000 0.336 364 I C -0.422 175.686 176.117 -0.015 0.000 1.543 364 I CA -0.391 60.896 61.300 -0.022 0.000 1.013 364 I CB 0.551 38.533 38.000 -0.030 0.000 1.468 364 I HN 0.332 nan 8.210 nan 0.000 0.515 365 D N 0.815 121.208 120.400 -0.012 0.000 2.348 365 D HA -0.065 4.574 4.640 -0.001 0.000 0.211 365 D C 1.304 177.599 176.300 -0.008 0.000 0.998 365 D CA 0.763 54.759 54.000 -0.008 0.000 0.873 365 D CB 0.255 41.051 40.800 -0.006 0.000 0.925 365 D HN 0.389 nan 8.370 nan 0.000 0.524 366 D N -0.824 119.570 120.400 -0.011 0.000 2.355 366 D HA 0.103 4.742 4.640 -0.001 0.000 0.218 366 D C 1.282 177.574 176.300 -0.013 0.000 1.004 366 D CA 0.492 54.485 54.000 -0.012 0.000 0.880 366 D CB 0.365 41.157 40.800 -0.014 0.000 0.911 366 D HN 0.163 nan 8.370 nan 0.000 0.528 367 L N -0.682 120.533 121.223 -0.013 0.000 2.766 367 L HA 0.201 4.541 4.340 -0.001 0.000 0.241 367 L C 0.470 177.335 176.870 -0.008 0.000 1.080 367 L CA -0.111 54.721 54.840 -0.014 0.000 0.909 367 L CB 0.705 42.752 42.059 -0.020 0.000 1.277 367 L HN -0.116 nan 8.230 nan 0.000 0.510 368 V N -1.609 118.302 119.914 -0.005 0.000 2.881 368 V HA 0.382 4.502 4.120 -0.001 0.000 0.303 368 V C -2.127 173.966 176.094 -0.001 0.000 1.070 368 V CA -1.651 60.649 62.300 0.001 0.000 1.074 368 V CB -0.232 31.594 31.823 0.005 0.000 1.012 368 V HN -0.022 nan 8.190 nan 0.000 0.482 369 P HA 0.251 nan 4.420 nan 0.000 0.269 369 P C -0.275 177.023 177.300 -0.002 0.000 1.209 369 P CA -0.200 62.898 63.100 -0.003 0.000 0.776 369 P CB 0.329 32.027 31.700 -0.004 0.000 0.876 370 K N 0.000 120.398 120.400 -0.003 0.000 2.780 370 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 370 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 370 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543