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 3ju5_1_C 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 GTSGXXTESV 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 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.059 52.037 0.036 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 N N 1.105 119.823 118.700 0.029 0.000 2.401 3 N HA 0.266 5.006 4.740 -0.001 0.000 0.255 3 N C 0.587 176.125 175.510 0.047 0.000 1.110 3 N CA -0.294 52.777 53.050 0.034 0.000 0.949 3 N CB 0.381 38.882 38.487 0.023 0.000 1.110 3 N HN 0.570 nan 8.380 nan 0.000 0.490 4 L N 3.033 124.285 121.223 0.049 0.000 2.465 4 L HA -0.037 4.303 4.340 -0.001 0.000 0.224 4 L C 1.203 178.113 176.870 0.067 0.000 1.145 4 L CA 0.587 55.458 54.840 0.051 0.000 0.834 4 L CB -0.232 41.852 42.059 0.042 0.000 0.944 4 L HN 0.543 nan 8.230 nan 0.000 0.451 5 N N -0.343 118.411 118.700 0.090 0.000 2.409 5 N HA -0.177 4.562 4.740 -0.001 0.000 0.179 5 N C 1.825 177.476 175.510 0.235 0.000 1.032 5 N CA 0.221 53.360 53.050 0.148 0.000 0.898 5 N CB 0.054 38.650 38.487 0.182 0.000 0.971 5 N HN 0.348 nan 8.380 nan 0.000 0.441 6 Q N 2.039 121.940 119.800 0.167 0.000 2.096 6 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 6 Q C 1.622 177.742 176.000 0.201 0.000 0.982 6 Q CA 1.658 57.567 55.803 0.177 0.000 0.850 6 Q CB 0.024 28.808 28.738 0.077 0.000 0.901 6 Q HN 0.408 nan 8.270 nan 0.000 0.422 7 K N -0.255 120.214 120.400 0.116 0.000 2.442 7 K HA -0.110 4.210 4.320 -0.001 0.000 0.198 7 K C 1.414 178.050 176.600 0.061 0.000 1.044 7 K CA 1.232 57.563 56.287 0.074 0.000 0.948 7 K CB 0.057 32.581 32.500 0.039 0.000 0.762 7 K HN 0.110 nan 8.250 nan 0.000 0.472 8 K N 0.009 120.442 120.400 0.056 0.000 2.418 8 K HA 0.023 4.342 4.320 -0.001 0.000 0.195 8 K C -0.253 176.243 176.600 -0.174 0.000 1.035 8 K CA 0.297 56.537 56.287 -0.079 0.000 1.003 8 K CB 0.041 32.442 32.500 -0.164 0.000 0.793 8 K HN 0.129 nan 8.250 nan 0.000 0.494 9 Y N 1.541 121.851 120.300 0.017 0.000 2.320 9 Y HA 0.181 4.731 4.550 -0.001 0.000 0.324 9 Y C -2.059 173.858 175.900 0.028 0.000 1.190 9 Y CA -2.911 55.203 58.100 0.022 0.000 1.215 9 Y CB 0.237 38.714 38.460 0.028 0.000 1.221 9 Y HN -0.089 nan 8.280 nan 0.000 0.486 10 P HA -0.040 nan 4.420 nan 0.000 0.264 10 P C -0.139 177.250 177.300 0.148 0.000 1.183 10 P CA 0.418 63.588 63.100 0.117 0.000 0.763 10 P CB 0.842 32.599 31.700 0.095 0.000 0.807 11 A N 5.003 127.898 122.820 0.126 0.000 1.972 11 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 11 A C 1.796 179.519 177.584 0.232 0.000 1.169 11 A CA 1.350 53.502 52.037 0.192 0.000 0.635 11 A CB -0.891 18.193 19.000 0.141 0.000 0.810 11 A HN 0.650 nan 8.150 nan 0.000 0.446 12 K N -0.476 120.001 120.400 0.129 0.000 2.211 12 K HA -0.190 4.130 4.320 -0.001 0.000 0.204 12 K C 0.546 177.219 176.600 0.121 0.000 1.047 12 K CA 1.534 57.882 56.287 0.102 0.000 0.935 12 K CB -0.418 32.108 32.500 0.043 0.000 0.728 12 K HN 0.286 nan 8.250 nan 0.000 0.452 13 D N 1.386 121.855 120.400 0.115 0.000 2.277 13 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 13 D C 1.176 177.493 176.300 0.029 0.000 0.962 13 D CA 0.773 54.816 54.000 0.072 0.000 0.865 13 D CB 0.057 40.917 40.800 0.100 0.000 0.939 13 D HN 0.249 nan 8.370 nan 0.000 0.510 14 D N -0.537 119.923 120.400 0.099 0.000 2.346 14 D HA -0.049 4.591 4.640 -0.001 0.000 0.206 14 D C 0.445 176.659 176.300 -0.142 0.000 1.001 14 D CA -0.249 53.795 54.000 0.074 0.000 0.871 14 D CB 0.309 41.282 40.800 0.288 0.000 0.943 14 D HN 0.078 nan 8.370 nan 0.000 0.518 15 F N 2.900 122.631 119.950 -0.366 0.000 2.608 15 F HA 0.137 4.663 4.527 -0.001 0.000 0.380 15 F C -1.966 173.416 175.800 -0.696 0.000 1.083 15 F CA -1.935 55.594 58.000 -0.784 0.000 1.266 15 F CB 0.339 39.117 39.000 -0.370 0.000 1.076 15 F HN -0.214 nan 8.300 nan 0.000 0.574 16 P HA 0.004 nan 4.420 nan 0.000 0.269 16 P C -0.910 175.542 177.300 -1.414 0.000 1.215 16 P CA -0.132 62.161 63.100 -1.346 0.000 0.780 16 P CB 0.428 31.041 31.700 -1.811 0.000 0.898 17 N N 1.763 119.916 118.700 -0.913 0.000 2.439 17 N HA 0.098 4.837 4.740 -0.001 0.000 0.243 17 N C -0.587 174.520 175.510 -0.671 0.000 1.088 17 N CA 0.009 52.670 53.050 -0.647 0.000 0.940 17 N CB -0.559 37.724 38.487 -0.339 0.000 1.180 17 N HN 0.164 nan 8.380 nan 0.000 0.505 18 F N 1.076 120.714 119.950 -0.521 0.000 2.645 18 F HA 0.256 4.782 4.527 -0.001 0.000 0.300 18 F C 0.728 176.406 175.800 -0.202 0.000 1.115 18 F CA -0.555 57.064 58.000 -0.634 0.000 1.355 18 F CB -0.344 38.353 39.000 -0.505 0.000 1.026 18 F HN 0.356 nan 8.300 nan 0.000 0.536 19 E N -0.015 120.211 120.200 0.044 0.000 2.480 19 E HA 0.272 4.621 4.350 -0.001 0.000 0.258 19 E C 1.375 178.082 176.600 0.179 0.000 0.984 19 E CA 1.033 57.486 56.400 0.088 0.000 0.930 19 E CB 0.121 29.845 29.700 0.041 0.000 0.936 19 E HN 0.481 nan 8.360 nan 0.000 0.466 20 G N 3.197 112.076 108.800 0.132 0.000 2.253 20 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.251 20 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.251 20 G C 0.035 174.999 174.900 0.106 0.000 0.998 20 G CA -0.087 45.069 45.100 0.095 0.000 0.621 20 G HN 0.737 nan 8.290 nan 0.000 0.524 21 H N 1.385 120.465 119.070 0.015 0.000 2.815 21 H HA 0.254 4.810 4.556 -0.001 0.000 0.350 21 H C 1.188 176.488 175.328 -0.047 0.000 1.080 21 H CA 1.044 57.090 56.048 -0.004 0.000 1.433 21 H CB 0.650 30.429 29.762 0.028 0.000 1.432 21 H HN 0.514 nan 8.280 nan 0.000 0.592 22 K N 0.849 121.275 120.400 0.042 0.000 2.413 22 K HA 0.113 4.432 4.320 -0.001 0.000 0.204 22 K C 0.473 177.078 176.600 0.009 0.000 1.041 22 K CA -0.261 56.038 56.287 0.020 0.000 1.082 22 K CB 0.613 33.137 32.500 0.040 0.000 0.871 22 K HN 0.355 nan 8.250 nan 0.000 0.535 23 S N 0.649 116.340 115.700 -0.015 0.000 2.584 23 S HA 0.168 4.637 4.470 -0.001 0.000 0.270 23 S C 1.348 175.847 174.600 -0.168 0.000 1.346 23 S CA -0.699 57.461 58.200 -0.067 0.000 1.018 23 S CB 0.667 63.851 63.200 -0.027 0.000 0.899 23 S HN 0.223 nan 8.310 nan 0.000 0.542 24 L N 0.762 121.853 121.223 -0.220 0.000 2.131 24 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 24 L C 2.506 179.330 176.870 -0.076 0.000 1.092 24 L CA 0.933 55.703 54.840 -0.116 0.000 0.759 24 L CB -0.817 41.197 42.059 -0.074 0.000 0.903 24 L HN 0.744 nan 8.230 nan 0.000 0.435 25 L N 0.258 121.386 121.223 -0.158 0.000 1.990 25 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 25 L C 2.763 179.375 176.870 -0.430 0.000 1.072 25 L CA 2.461 57.179 54.840 -0.204 0.000 0.755 25 L CB -0.775 41.186 42.059 -0.163 0.000 0.889 25 L HN 0.357 nan 8.230 nan 0.000 0.432 26 S N -1.087 114.200 115.700 -0.688 0.000 2.402 26 S HA -0.246 4.224 4.470 -0.001 0.000 0.229 26 S C 2.092 176.321 174.600 -0.619 0.000 1.021 26 S CA 1.158 58.613 58.200 -1.242 0.000 0.974 26 S CB -0.656 61.983 63.200 -0.936 0.000 0.800 26 S HN 0.599 nan 8.310 nan 0.000 0.484 27 K N 0.258 120.399 120.400 -0.432 0.000 2.026 27 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 27 K C 1.361 177.645 176.600 -0.528 0.000 1.048 27 K CA 1.659 57.651 56.287 -0.490 0.000 0.929 27 K CB -0.275 31.838 32.500 -0.644 0.000 0.713 27 K HN 0.525 nan 8.250 nan 0.000 0.439 28 Y N -0.580 119.658 120.300 -0.103 0.000 2.481 28 Y HA 0.186 4.736 4.550 -0.001 0.000 0.258 28 Y C 0.045 175.957 175.900 0.020 0.000 1.103 28 Y CA -0.553 57.530 58.100 -0.028 0.000 1.287 28 Y CB 0.451 38.901 38.460 -0.018 0.000 1.108 28 Y HN -0.006 nan 8.280 nan 0.000 0.529 29 L N 2.824 124.124 121.223 0.128 0.000 2.401 29 L HA 0.247 4.587 4.340 -0.001 0.000 0.283 29 L C 0.636 177.726 176.870 0.366 0.000 1.151 29 L CA -0.413 54.574 54.840 0.245 0.000 0.942 29 L CB -0.911 41.312 42.059 0.274 0.000 1.283 29 L HN 0.160 nan 8.230 nan 0.000 0.442 30 T N 0.865 115.574 114.554 0.258 0.000 2.788 30 T HA 0.479 4.828 4.350 -0.001 0.000 0.287 30 T C 1.441 176.126 174.700 -0.026 0.000 1.007 30 T CA -0.129 62.075 62.100 0.173 0.000 1.005 30 T CB 1.068 69.980 68.868 0.073 0.000 1.012 30 T HN 0.578 nan 8.240 nan 0.000 0.530 31 A N 1.061 123.594 122.820 -0.478 0.000 1.908 31 A HA 0.001 4.321 4.320 -0.001 0.000 0.218 31 A C 1.158 178.540 177.584 -0.338 0.000 1.181 31 A CA 1.155 52.603 52.037 -0.981 0.000 0.627 31 A CB -0.912 17.575 19.000 -0.856 0.000 0.818 31 A HN 0.907 nan 8.150 nan 0.000 0.445 35 A N 1.319 124.169 122.820 0.051 0.000 1.940 35 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 35 A C 2.068 179.616 177.584 -0.059 0.000 1.176 35 A CA 2.215 54.239 52.037 -0.023 0.000 0.631 35 A CB -0.640 18.362 19.000 0.002 0.000 0.814 35 A HN 0.493 nan 8.150 nan 0.000 0.446 36 K N -0.690 119.695 120.400 -0.025 0.000 2.103 36 K HA 0.049 4.368 4.320 -0.001 0.000 0.204 36 K C 1.389 177.989 176.600 0.000 0.000 1.052 36 K CA 1.219 57.506 56.287 -0.000 0.000 0.945 36 K CB -0.149 32.370 32.500 0.033 0.000 0.722 36 K HN 0.488 nan 8.250 nan 0.000 0.443 37 L N -0.299 120.904 121.223 -0.034 0.000 2.638 37 L HA 0.194 4.533 4.340 -0.001 0.000 0.232 37 L C 2.284 179.082 176.870 -0.121 0.000 1.099 37 L CA -0.184 54.666 54.840 0.018 0.000 0.883 37 L CB -0.028 42.091 42.059 0.101 0.000 1.136 37 L HN 0.093 nan 8.230 nan 0.000 0.492 38 R N 0.917 121.201 120.500 -0.360 0.000 2.091 38 R HA -0.172 4.167 4.340 -0.001 0.000 0.238 38 R C 0.545 176.740 176.300 -0.176 0.000 1.136 38 R CA 1.770 57.581 56.100 -0.481 0.000 0.959 38 R CB 0.090 30.015 30.300 -0.625 0.000 0.856 38 R HN 0.309 nan 8.270 nan 0.000 0.437 39 D N 0.000 120.352 120.400 -0.080 0.000 2.388 39 D HA 0.094 4.733 4.640 -0.001 0.000 0.221 39 D C -0.610 175.713 176.300 0.038 0.000 1.133 39 D CA 0.076 54.069 54.000 -0.012 0.000 0.831 39 D CB 0.879 41.674 40.800 -0.009 0.000 0.962 39 D HN -0.033 nan 8.370 nan 0.000 0.502 40 V N 1.343 121.314 119.914 0.095 0.000 2.370 40 V HA 0.573 4.692 4.120 -0.001 0.000 0.279 40 V C 0.365 176.563 176.094 0.173 0.000 1.029 40 V CA -0.842 61.532 62.300 0.122 0.000 0.870 40 V CB 1.379 33.299 31.823 0.162 0.000 0.984 40 V HN 0.103 nan 8.190 nan 0.000 0.451 41 A N 3.877 126.745 122.820 0.079 0.000 2.306 41 A HA 0.808 5.127 4.320 -0.001 0.000 0.330 41 A C 0.523 178.091 177.584 -0.027 0.000 1.146 41 A CA -0.183 51.900 52.037 0.077 0.000 0.827 41 A CB 1.065 20.105 19.000 0.065 0.000 1.178 41 A HN 0.908 nan 8.150 nan 0.000 0.490 42 T N -0.943 113.592 114.554 -0.031 0.000 2.732 42 T HA 0.370 4.719 4.350 -0.001 0.000 0.287 42 T C -1.900 172.785 174.700 -0.025 0.000 0.993 42 T CA -0.940 61.098 62.100 -0.104 0.000 0.966 42 T CB 0.129 68.944 68.868 -0.088 0.000 1.047 42 T HN 0.287 nan 8.240 nan 0.000 0.527 43 P HA 0.004 nan 4.420 nan 0.000 0.222 43 P C 1.408 178.739 177.300 0.052 0.000 1.147 43 P CA 0.880 63.983 63.100 0.005 0.000 0.790 43 P CB -0.046 31.649 31.700 -0.007 0.000 0.780 44 S N -2.338 113.416 115.700 0.091 0.000 2.605 44 S HA 0.342 4.812 4.470 -0.001 0.000 0.217 44 S C 1.546 176.331 174.600 0.307 0.000 0.958 44 S CA 0.366 58.681 58.200 0.191 0.000 0.919 44 S CB -0.849 62.507 63.200 0.259 0.000 0.780 44 S HN 0.253 nan 8.310 nan 0.000 0.507 45 G N 0.032 108.949 108.800 0.195 0.000 2.176 45 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.232 45 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.232 45 G C -0.163 174.826 174.900 0.147 0.000 0.986 45 G CA 0.039 45.259 45.100 0.199 0.000 0.643 45 G HN 0.597 nan 8.290 nan 0.000 0.522 46 Y N 2.655 122.838 120.300 -0.196 0.000 2.326 46 Y HA 0.524 5.074 4.550 -0.001 0.000 0.333 46 Y C 1.123 177.032 175.900 0.015 0.000 1.240 46 Y CA 0.663 58.564 58.100 -0.331 0.000 1.365 46 Y CB 1.040 39.220 38.460 -0.467 0.000 1.289 46 Y HN 0.429 nan 8.280 nan 0.000 0.548 47 T N 2.761 117.145 114.554 -0.285 0.000 2.930 47 T HA 0.281 4.631 4.350 -0.001 0.000 0.290 47 T C 0.442 174.982 174.700 -0.266 0.000 1.052 47 T CA -0.837 61.211 62.100 -0.086 0.000 1.017 47 T CB 1.402 70.191 68.868 -0.131 0.000 1.137 47 T HN 0.657 nan 8.240 nan 0.000 0.511 48 L N 0.642 121.644 121.223 -0.368 0.000 2.056 48 L HA 0.096 4.435 4.340 -0.001 0.000 0.207 48 L C 1.895 178.550 176.870 -0.357 0.000 1.078 48 L CA 1.965 56.341 54.840 -0.775 0.000 0.749 48 L CB -1.046 40.554 42.059 -0.764 0.000 0.901 48 L HN 0.741 nan 8.230 nan 0.000 0.433 49 D N -0.472 119.803 120.400 -0.207 0.000 2.123 49 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 49 D C 2.267 178.464 176.300 -0.171 0.000 0.992 49 D CA 0.959 54.897 54.000 -0.103 0.000 0.833 49 D CB -0.106 40.665 40.800 -0.048 0.000 0.954 49 D HN 0.288 nan 8.370 nan 0.000 0.455 50 R N 0.539 120.849 120.500 -0.316 0.000 2.105 50 R HA -0.038 4.301 4.340 -0.001 0.000 0.239 50 R C 2.171 178.309 176.300 -0.269 0.000 1.135 50 R CA 1.083 56.957 56.100 -0.376 0.000 0.967 50 R CB -0.624 29.229 30.300 -0.745 0.000 0.861 50 R HN 0.149 nan 8.270 nan 0.000 0.442 51 A N 1.765 124.397 122.820 -0.313 0.000 1.972 51 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 51 A C 2.099 179.721 177.584 0.063 0.000 1.169 51 A CA 1.396 53.491 52.037 0.097 0.000 0.635 51 A CB -0.439 18.719 19.000 0.263 0.000 0.810 51 A HN 0.479 nan 8.150 nan 0.000 0.446 52 I N -3.901 116.655 120.570 -0.024 0.000 3.956 52 I HA 0.171 4.341 4.170 -0.001 0.000 0.333 52 I C 1.820 177.956 176.117 0.031 0.000 1.302 52 I CA 0.756 62.061 61.300 0.008 0.000 1.122 52 I CB -0.024 37.991 38.000 0.024 0.000 1.013 52 I HN 0.170 nan 8.210 nan 0.000 0.405 53 Q N 2.392 122.199 119.800 0.011 0.000 2.135 53 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 53 Q C 2.028 178.058 176.000 0.050 0.000 0.981 53 Q CA 2.303 58.113 55.803 0.013 0.000 0.856 53 Q CB -0.509 28.230 28.738 0.001 0.000 0.902 53 Q HN 0.687 nan 8.270 nan 0.000 0.425 54 N N -1.053 117.701 118.700 0.089 0.000 2.061 54 N HA -0.181 4.559 4.740 -0.001 0.000 0.193 54 N C 1.659 177.277 175.510 0.179 0.000 1.030 54 N CA 1.692 54.841 53.050 0.166 0.000 0.856 54 N CB -0.371 38.240 38.487 0.208 0.000 1.023 54 N HN 0.406 nan 8.380 nan 0.000 0.424 55 G N 0.641 109.541 108.800 0.167 0.000 2.394 55 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.215 55 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.215 55 G C 1.783 176.802 174.900 0.199 0.000 1.165 55 G CA 0.639 45.847 45.100 0.179 0.000 0.784 55 G HN 0.232 nan 8.290 nan 0.000 0.535 56 V N 1.576 121.589 119.914 0.165 0.000 2.380 56 V HA -0.172 3.947 4.120 -0.001 0.000 0.251 56 V C 2.312 178.458 176.094 0.087 0.000 1.063 56 V CA 2.256 64.631 62.300 0.124 0.000 1.055 56 V CB -0.364 31.436 31.823 -0.039 0.000 0.657 56 V HN 0.260 nan 8.190 nan 0.000 0.455 57 D N -0.262 120.141 120.400 0.005 0.000 2.323 57 D HA 0.016 4.656 4.640 -0.001 0.000 0.209 57 D C 0.518 176.719 176.300 -0.165 0.000 0.973 57 D CA 0.620 54.585 54.000 -0.060 0.000 0.874 57 D CB -0.181 40.587 40.800 -0.053 0.000 0.930 57 D HN 0.556 nan 8.370 nan 0.000 0.521 58 N N -0.299 118.252 118.700 -0.248 0.000 2.750 58 N HA 0.169 4.909 4.740 -0.001 0.000 0.253 58 N C -2.288 172.957 175.510 -0.442 0.000 1.408 58 N CA -0.877 51.831 53.050 -0.570 0.000 0.780 58 N CB 2.223 39.902 38.487 -1.346 0.000 1.191 58 N HN -0.183 nan 8.380 nan 0.000 0.511 59 P HA -0.169 nan 4.420 nan 0.000 0.221 59 P C 0.831 177.957 177.300 -0.291 0.000 1.145 59 P CA 1.121 63.856 63.100 -0.607 0.000 0.795 59 P CB 0.165 31.397 31.700 -0.780 0.000 0.775 60 D N -1.935 118.341 120.400 -0.207 0.000 2.348 60 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 60 D C 0.423 176.832 176.300 0.182 0.000 0.970 60 D CA 0.338 54.321 54.000 -0.030 0.000 0.889 60 D CB -0.547 40.246 40.800 -0.012 0.000 0.912 60 D HN 0.055 nan 8.370 nan 0.000 0.524 61 F N 1.210 121.156 119.950 -0.006 0.000 2.418 61 F HA 0.146 4.673 4.527 -0.001 0.000 0.341 61 F C 1.770 177.609 175.800 0.066 0.000 1.120 61 F CA -1.206 56.812 58.000 0.029 0.000 1.232 61 F CB 0.891 39.912 39.000 0.035 0.000 1.175 61 F HN -0.066 nan 8.300 nan 0.000 0.569 62 H N 1.685 120.840 119.070 0.141 0.000 2.428 62 H HA 0.037 4.592 4.556 -0.001 0.000 0.296 62 H C 1.455 176.825 175.328 0.070 0.000 1.062 62 H CA 1.850 57.950 56.048 0.087 0.000 1.350 62 H CB 0.244 30.056 29.762 0.083 0.000 1.403 62 H HN 0.640 nan 8.280 nan 0.000 0.533 63 L N -2.062 119.138 121.223 -0.038 0.000 2.630 63 L HA 0.286 4.625 4.340 -0.001 0.000 0.180 63 L C 1.469 178.303 176.870 -0.061 0.000 1.221 63 L CA 0.812 55.560 54.840 -0.154 0.000 0.853 63 L CB 0.207 42.152 42.059 -0.191 0.000 1.172 63 L HN 0.487 nan 8.230 nan 0.000 0.508 64 G N 0.259 109.087 108.800 0.045 0.000 2.141 64 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.231 64 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.231 64 G C -0.225 174.703 174.900 0.047 0.000 0.984 64 G CA 0.161 45.335 45.100 0.123 0.000 0.660 64 G HN 0.198 nan 8.290 nan 0.000 0.525 65 L N -0.177 121.031 121.223 -0.024 0.000 2.381 65 L HA 0.841 5.181 4.340 -0.001 0.000 0.268 65 L C -0.016 176.885 176.870 0.051 0.000 0.997 65 L CA -1.125 53.668 54.840 -0.079 0.000 0.818 65 L CB 2.145 43.949 42.059 -0.425 0.000 1.310 65 L HN 0.038 nan 8.230 nan 0.000 0.416 66 L N 1.752 123.073 121.223 0.164 0.000 2.422 66 L HA 0.720 5.059 4.340 -0.001 0.000 0.264 66 L C -0.168 176.855 176.870 0.255 0.000 0.984 66 L CA -0.586 54.360 54.840 0.176 0.000 0.819 66 L CB 2.203 44.312 42.059 0.085 0.000 1.330 66 L HN 0.688 nan 8.230 nan 0.000 0.410 67 A N 1.039 123.900 122.820 0.068 0.000 2.340 67 A HA 0.603 4.922 4.320 -0.001 0.000 0.268 67 A C 0.901 178.252 177.584 -0.388 0.000 1.100 67 A CA 0.319 52.237 52.037 -0.198 0.000 0.803 67 A CB 0.883 19.625 19.000 -0.431 0.000 1.043 67 A HN 0.938 nan 8.150 nan 0.000 0.488 68 G N 0.320 108.559 108.800 -0.935 0.000 2.850 68 G HA2 0.402 4.362 3.960 -0.001 0.000 0.211 68 G HA3 0.402 4.362 3.960 -0.001 0.000 0.211 68 G C -0.090 174.461 174.900 -0.582 0.000 1.124 68 G CA 0.819 45.075 45.100 -1.407 0.000 0.769 68 G HN 0.906 nan 8.290 nan 0.000 0.535 69 D N -2.212 117.956 120.400 -0.386 0.000 2.665 69 D HA 0.110 4.749 4.640 -0.001 0.000 0.287 69 D C 0.623 176.872 176.300 -0.084 0.000 1.266 69 D CA -0.718 53.198 54.000 -0.139 0.000 0.830 69 D CB 0.719 41.485 40.800 -0.056 0.000 1.356 69 D HN -0.065 nan 8.370 nan 0.000 0.437 70 E N -0.503 119.692 120.200 -0.007 0.000 2.077 70 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 70 E C 0.772 177.396 176.600 0.040 0.000 0.989 70 E CA 1.421 57.849 56.400 0.048 0.000 0.800 70 E CB 0.109 29.834 29.700 0.040 0.000 0.746 70 E HN 0.462 nan 8.360 nan 0.000 0.452 71 E N -0.276 119.905 120.200 -0.032 0.000 2.418 71 E HA -0.068 4.281 4.350 -0.001 0.000 0.197 71 E C 1.725 178.217 176.600 -0.181 0.000 1.026 71 E CA 0.928 57.281 56.400 -0.078 0.000 0.862 71 E CB -0.082 29.565 29.700 -0.088 0.000 0.799 71 E HN 0.195 nan 8.360 nan 0.000 0.518 72 T N 0.236 114.647 114.554 -0.237 0.000 2.685 72 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 72 T C 1.128 175.464 174.700 -0.606 0.000 1.034 72 T CA 1.398 63.248 62.100 -0.417 0.000 1.149 72 T CB -0.440 68.166 68.868 -0.436 0.000 0.860 72 T HN 0.286 nan 8.240 nan 0.000 0.449 73 Y N 1.572 121.585 120.300 -0.478 0.000 2.274 73 Y HA -0.148 4.401 4.550 -0.001 0.000 0.290 73 Y C 3.020 178.797 175.900 -0.206 0.000 1.145 73 Y CA 1.438 59.260 58.100 -0.463 0.000 1.203 73 Y CB -0.704 37.621 38.460 -0.224 0.000 0.984 73 Y HN 0.408 nan 8.280 nan 0.000 0.533 74 T N -4.642 109.893 114.554 -0.032 0.000 3.010 74 T HA -0.021 4.328 4.350 -0.001 0.000 0.252 74 T C 1.934 176.581 174.700 -0.088 0.000 1.047 74 T CA 0.850 62.939 62.100 -0.018 0.000 1.140 74 T CB -0.895 67.964 68.868 -0.015 0.000 0.885 74 T HN 0.050 nan 8.240 nan 0.000 0.464 75 V N 0.688 120.455 119.914 -0.244 0.000 2.343 75 V HA 0.023 4.142 4.120 -0.001 0.000 0.247 75 V C 1.440 177.326 176.094 -0.346 0.000 1.051 75 V CA 1.316 63.377 62.300 -0.399 0.000 1.036 75 V CB -0.776 30.637 31.823 -0.683 0.000 0.654 75 V HN 0.459 nan 8.190 nan 0.000 0.451 76 F N -0.038 119.916 119.950 0.008 0.000 2.837 76 F HA 0.555 5.082 4.527 -0.001 0.000 0.298 76 F C 1.675 177.616 175.800 0.235 0.000 1.161 76 F CA -0.489 57.592 58.000 0.135 0.000 1.353 76 F CB -1.021 38.127 39.000 0.247 0.000 0.951 76 F HN 0.009 nan 8.300 nan 0.000 0.508 77 A N -0.203 122.774 122.820 0.262 0.000 1.986 77 A HA -0.232 4.087 4.320 -0.001 0.000 0.220 77 A C 2.065 179.805 177.584 0.260 0.000 1.171 77 A CA 2.093 54.289 52.037 0.265 0.000 0.640 77 A CB -0.483 18.609 19.000 0.153 0.000 0.811 77 A HN 0.260 nan 8.150 nan 0.000 0.451 78 D N -0.889 119.648 120.400 0.229 0.000 2.190 78 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 78 D C 1.704 178.113 176.300 0.182 0.000 0.992 78 D CA 1.495 55.602 54.000 0.179 0.000 0.854 78 D CB -0.165 40.736 40.800 0.168 0.000 0.936 78 D HN 0.473 nan 8.370 nan 0.000 0.462 79 L N -1.412 119.963 121.223 0.253 0.000 2.269 79 L HA 0.173 4.512 4.340 -0.001 0.000 0.200 79 L C 1.849 178.793 176.870 0.123 0.000 1.069 79 L CA 1.027 55.968 54.840 0.169 0.000 0.804 79 L CB -0.549 41.597 42.059 0.144 0.000 0.987 79 L HN -0.126 nan 8.230 nan 0.000 0.468 80 F N 0.503 120.532 119.950 0.132 0.000 2.186 80 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 80 F C 2.177 178.067 175.800 0.149 0.000 1.090 80 F CA 1.321 59.413 58.000 0.153 0.000 1.307 80 F CB -0.416 38.714 39.000 0.216 0.000 1.019 80 F HN 0.157 nan 8.300 nan 0.000 0.489 81 D N 0.654 121.240 120.400 0.311 0.000 2.103 81 D HA -0.174 4.466 4.640 -0.001 0.000 0.190 81 D C -0.367 175.973 176.300 0.068 0.000 0.997 81 D CA 1.800 55.926 54.000 0.210 0.000 0.833 81 D CB -1.939 38.954 40.800 0.155 0.000 0.961 81 D HN 0.182 nan 8.370 nan 0.000 0.447 82 P HA -0.039 nan 4.420 nan 0.000 0.219 82 P C 1.841 178.825 177.300 -0.526 0.000 1.150 82 P CA 0.654 63.488 63.100 -0.442 0.000 0.814 82 P CB 0.148 31.340 31.700 -0.845 0.000 0.787 83 V N 0.624 120.347 119.914 -0.319 0.000 2.295 83 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 83 V C 2.704 178.835 176.094 0.062 0.000 1.049 83 V CA 1.607 63.844 62.300 -0.104 0.000 1.024 83 V CB -1.033 30.736 31.823 -0.089 0.000 0.648 83 V HN -0.011 nan 8.190 nan 0.000 0.447 84 I N -0.153 120.512 120.570 0.159 0.000 2.163 84 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 84 I C 2.619 178.941 176.117 0.342 0.000 1.085 84 I CA 2.107 63.602 61.300 0.325 0.000 1.347 84 I CB -0.363 37.863 38.000 0.377 0.000 1.044 84 I HN 0.447 nan 8.210 nan 0.000 0.408 85 E N 0.895 121.236 120.200 0.235 0.000 2.049 85 E HA -0.332 4.018 4.350 -0.001 0.000 0.198 85 E C 2.097 178.813 176.600 0.193 0.000 1.007 85 E CA 2.006 58.537 56.400 0.218 0.000 0.809 85 E CB -0.047 29.717 29.700 0.106 0.000 0.749 85 E HN 0.488 nan 8.360 nan 0.000 0.450 86 E N -0.832 119.454 120.200 0.143 0.000 2.047 86 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 86 E C 2.056 178.752 176.600 0.159 0.000 0.987 86 E CA 1.077 57.577 56.400 0.167 0.000 0.799 86 E CB -0.350 29.494 29.700 0.239 0.000 0.752 86 E HN 0.396 nan 8.360 nan 0.000 0.449 87 Y N 0.343 120.663 120.300 0.032 0.000 2.224 87 Y HA -0.189 4.361 4.550 -0.001 0.000 0.289 87 Y C 1.459 177.253 175.900 -0.176 0.000 1.146 87 Y CA 1.795 59.848 58.100 -0.079 0.000 1.182 87 Y CB 0.174 38.502 38.460 -0.219 0.000 0.983 87 Y HN 0.187 nan 8.280 nan 0.000 0.524 88 H N 0.718 119.913 119.070 0.210 0.000 2.605 88 H HA 0.205 4.760 4.556 -0.001 0.000 0.308 88 H C -0.217 175.179 175.328 0.112 0.000 1.080 88 H CA 0.267 56.388 56.048 0.121 0.000 1.119 88 H CB -0.933 28.907 29.762 0.131 0.000 1.479 88 H HN 0.460 nan 8.280 nan 0.000 0.537 89 N N 0.213 118.990 118.700 0.129 0.000 2.746 89 N HA -0.197 4.543 4.740 -0.001 0.000 0.250 89 N C 0.923 176.522 175.510 0.149 0.000 1.055 89 N CA 0.536 53.649 53.050 0.106 0.000 0.699 89 N CB -1.017 37.512 38.487 0.070 0.000 0.919 89 N HN 0.695 nan 8.380 nan 0.000 0.548 90 G N -0.790 108.110 108.800 0.168 0.000 2.141 90 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.242 90 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.242 90 G C -0.010 174.997 174.900 0.179 0.000 0.982 90 G CA -0.029 45.159 45.100 0.146 0.000 0.662 90 G HN 0.551 nan 8.290 nan 0.000 0.527 91 F N 3.047 123.067 119.950 0.118 0.000 2.490 91 F HA 0.504 5.031 4.527 -0.001 0.000 0.357 91 F C 0.991 176.867 175.800 0.127 0.000 1.166 91 F CA -0.117 57.952 58.000 0.113 0.000 1.116 91 F CB 0.201 39.267 39.000 0.110 0.000 1.171 91 F HN 0.093 nan 8.300 nan 0.000 0.576 92 K N 5.408 125.667 120.400 -0.235 0.000 2.098 92 K HA 0.155 4.474 4.320 -0.001 0.000 0.244 92 K C 1.208 177.778 176.600 -0.049 0.000 1.014 92 K CA -0.663 55.575 56.287 -0.082 0.000 0.917 92 K CB 0.990 33.438 32.500 -0.086 0.000 1.072 92 K HN 0.609 nan 8.250 nan 0.000 0.477 93 K N -0.579 119.836 120.400 0.025 0.000 2.360 93 K HA -0.129 4.191 4.320 -0.001 0.000 0.201 93 K C 1.204 177.683 176.600 -0.202 0.000 1.046 93 K CA 1.821 58.096 56.287 -0.021 0.000 0.945 93 K CB -0.263 32.218 32.500 -0.031 0.000 0.750 93 K HN 0.645 nan 8.250 nan 0.000 0.464 94 T N -2.160 112.309 114.554 -0.142 0.000 3.044 94 T HA 0.074 4.424 4.350 -0.001 0.000 0.250 94 T C 0.235 174.850 174.700 -0.142 0.000 1.081 94 T CA -0.427 61.587 62.100 -0.144 0.000 1.040 94 T CB 0.013 68.822 68.868 -0.099 0.000 0.962 94 T HN 0.017 nan 8.240 nan 0.000 0.506 95 D N 2.584 122.827 120.400 -0.262 0.000 2.313 95 D HA 0.374 5.014 4.640 -0.001 0.000 0.247 95 D C -0.237 175.942 176.300 -0.202 0.000 1.094 95 D CA -0.131 53.636 54.000 -0.388 0.000 0.925 95 D CB 0.778 41.045 40.800 -0.888 0.000 1.188 95 D HN 0.209 nan 8.370 nan 0.000 0.430 96 N N 0.079 118.779 118.700 -0.000 0.000 2.362 96 N HA 0.223 4.962 4.740 -0.001 0.000 0.299 96 N C -0.915 174.791 175.510 0.327 0.000 1.170 96 N CA -0.544 52.648 53.050 0.237 0.000 0.825 96 N CB 1.526 40.103 38.487 0.150 0.000 1.299 96 N HN 0.405 nan 8.380 nan 0.000 0.502 97 H N -0.160 119.035 119.070 0.208 0.000 2.476 97 H HA 0.310 4.866 4.556 -0.001 0.000 0.328 97 H C -0.729 174.612 175.328 0.023 0.000 1.073 97 H CA -0.558 55.554 56.048 0.106 0.000 1.229 97 H CB 0.981 30.698 29.762 -0.076 0.000 1.432 97 H HN 0.273 nan 8.280 nan 0.000 0.477 98 K N 4.343 124.405 120.400 -0.563 0.000 2.213 98 K HA 0.280 4.600 4.320 -0.001 0.000 0.270 98 K C -0.785 175.542 176.600 -0.455 0.000 1.002 98 K CA -0.592 55.476 56.287 -0.365 0.000 0.868 98 K CB 0.923 33.314 32.500 -0.181 0.000 1.093 98 K HN 0.679 nan 8.250 nan 0.000 0.454 99 T N 2.806 117.257 114.554 -0.172 0.000 2.889 99 T HA 0.140 4.489 4.350 -0.001 0.000 0.291 99 T C -0.842 173.887 174.700 0.047 0.000 0.995 99 T CA -0.187 61.917 62.100 0.007 0.000 1.092 99 T CB 0.781 69.681 68.868 0.054 0.000 0.954 99 T HN 0.546 nan 8.240 nan 0.000 0.506 100 D N 2.589 123.063 120.400 0.123 0.000 2.319 100 D HA 0.216 4.856 4.640 -0.001 0.000 0.237 100 D C -0.400 176.038 176.300 0.231 0.000 1.353 100 D CA -0.417 53.662 54.000 0.132 0.000 0.992 100 D CB 0.536 41.378 40.800 0.070 0.000 1.368 100 D HN 0.323 nan 8.370 nan 0.000 0.564 101 L N 2.119 123.498 121.223 0.260 0.000 2.928 101 L HA 0.272 4.611 4.340 -0.001 0.000 0.246 101 L C 0.507 177.574 176.870 0.329 0.000 1.239 101 L CA -0.294 54.762 54.840 0.360 0.000 1.035 101 L CB 0.310 42.514 42.059 0.243 0.000 1.360 101 L HN 0.212 nan 8.230 nan 0.000 0.529 102 D N 1.044 121.606 120.400 0.270 0.000 2.352 102 D HA 0.167 4.806 4.640 -0.001 0.000 0.245 102 D C 1.133 177.605 176.300 0.286 0.000 1.224 102 D CA 0.087 54.214 54.000 0.212 0.000 0.879 102 D CB 1.738 42.615 40.800 0.129 0.000 1.057 102 D HN 0.229 nan 8.370 nan 0.000 0.491 103 A N 3.035 126.055 122.820 0.333 0.000 2.121 103 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 103 A C 2.060 179.771 177.584 0.211 0.000 1.154 103 A CA 1.450 53.742 52.037 0.425 0.000 0.679 103 A CB -0.354 18.856 19.000 0.350 0.000 0.795 103 A HN 0.585 nan 8.150 nan 0.000 0.458 104 S N -0.215 115.568 115.700 0.139 0.000 2.515 104 S HA -0.051 4.419 4.470 -0.001 0.000 0.231 104 S C 1.414 176.049 174.600 0.058 0.000 0.987 104 S CA 1.046 59.298 58.200 0.085 0.000 0.936 104 S CB -0.275 62.964 63.200 0.065 0.000 0.766 104 S HN 0.632 nan 8.310 nan 0.000 0.528 105 K N 0.435 120.866 120.400 0.052 0.000 2.444 105 K HA 0.235 4.555 4.320 -0.001 0.000 0.193 105 K C -0.178 176.407 176.600 -0.025 0.000 1.024 105 K CA -0.039 56.255 56.287 0.013 0.000 1.077 105 K CB 0.020 32.526 32.500 0.009 0.000 0.833 105 K HN 0.369 nan 8.250 nan 0.000 0.517 106 I N 2.409 122.962 120.570 -0.029 0.000 2.496 106 I HA 0.037 4.206 4.170 -0.001 0.000 0.285 106 I C 0.613 176.711 176.117 -0.032 0.000 1.080 106 I CA -0.733 60.516 61.300 -0.085 0.000 1.404 106 I CB 0.206 38.138 38.000 -0.113 0.000 1.403 106 I HN 0.049 nan 8.210 nan 0.000 0.539 107 L N 6.331 127.530 121.223 -0.039 0.000 2.653 107 L HA -0.131 4.209 4.340 -0.001 0.000 0.288 107 L C 1.283 178.154 176.870 0.001 0.000 1.243 107 L CA 0.151 54.982 54.840 -0.015 0.000 0.906 107 L CB -0.018 42.031 42.059 -0.018 0.000 1.154 107 L HN 0.635 nan 8.230 nan 0.000 0.498 108 D N 0.388 120.795 120.400 0.012 0.000 2.319 108 D HA -0.018 4.622 4.640 -0.001 0.000 0.230 108 D C 0.024 176.338 176.300 0.023 0.000 1.094 108 D CA -0.364 53.650 54.000 0.023 0.000 0.856 108 D CB -0.293 40.522 40.800 0.026 0.000 0.915 108 D HN 0.468 nan 8.370 nan 0.000 0.517 109 D N 0.119 120.529 120.400 0.017 0.000 2.488 109 D HA 0.094 4.734 4.640 -0.001 0.000 0.238 109 D C -0.157 176.160 176.300 0.028 0.000 1.138 109 D CA 0.058 54.070 54.000 0.020 0.000 0.873 109 D CB 1.472 42.281 40.800 0.015 0.000 1.183 109 D HN -0.090 nan 8.370 nan 0.000 0.458 110 V N 3.998 123.932 119.914 0.033 0.000 2.348 110 V HA 0.153 4.273 4.120 -0.001 0.000 0.270 110 V C 0.386 176.510 176.094 0.049 0.000 1.037 110 V CA -0.760 61.565 62.300 0.042 0.000 0.872 110 V CB 0.419 32.267 31.823 0.042 0.000 1.002 110 V HN 0.396 nan 8.190 nan 0.000 0.464 111 L N 3.450 124.707 121.223 0.055 0.000 2.485 111 L HA 0.183 4.522 4.340 -0.001 0.000 0.275 111 L C 0.864 177.789 176.870 0.092 0.000 1.207 111 L CA -0.082 54.799 54.840 0.069 0.000 0.855 111 L CB 0.171 42.274 42.059 0.074 0.000 1.114 111 L HN 0.576 nan 8.230 nan 0.000 0.485 112 D N 4.749 125.220 120.400 0.118 0.000 2.472 112 D HA -0.008 4.632 4.640 -0.001 0.000 0.248 112 D C -1.577 174.828 176.300 0.174 0.000 1.174 112 D CA -1.363 52.736 54.000 0.164 0.000 0.883 112 D CB 1.240 42.194 40.800 0.258 0.000 1.149 112 D HN 0.248 nan 8.370 nan 0.000 0.488 113 P HA 0.021 nan 4.420 nan 0.000 0.241 113 P C 0.711 178.022 177.300 0.019 0.000 1.191 113 P CA 0.361 63.501 63.100 0.066 0.000 0.771 113 P CB 0.220 31.947 31.700 0.045 0.000 0.929 114 A N -1.435 121.378 122.820 -0.011 0.000 2.014 114 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 114 A C 1.637 178.936 177.584 -0.476 0.000 1.163 114 A CA 1.065 52.964 52.037 -0.230 0.000 0.652 114 A CB -1.091 17.741 19.000 -0.280 0.000 0.808 114 A HN 0.126 nan 8.150 nan 0.000 0.449 115 Y N -1.487 118.840 120.300 0.046 0.000 2.464 115 Y HA 0.252 4.802 4.550 -0.001 0.000 0.288 115 Y C 0.712 176.656 175.900 0.073 0.000 1.133 115 Y CA -0.001 58.133 58.100 0.057 0.000 1.223 115 Y CB 0.241 38.730 38.460 0.050 0.000 1.187 115 Y HN -0.065 nan 8.280 nan 0.000 0.539 116 V N 2.187 122.220 119.914 0.198 0.000 2.348 116 V HA 0.076 4.196 4.120 -0.001 0.000 0.270 116 V C 0.721 176.882 176.094 0.110 0.000 1.037 116 V CA -0.126 62.268 62.300 0.156 0.000 0.872 116 V CB 0.976 32.883 31.823 0.139 0.000 1.002 116 V HN 0.296 nan 8.190 nan 0.000 0.464 117 I N 3.430 124.071 120.570 0.117 0.000 2.584 117 I HA 0.011 4.181 4.170 -0.001 0.000 0.255 117 I C 0.900 177.060 176.117 0.071 0.000 1.145 117 I CA 0.889 62.243 61.300 0.091 0.000 1.462 117 I CB 0.340 38.410 38.000 0.117 0.000 1.102 117 I HN 0.796 nan 8.210 nan 0.000 0.433 118 S N -1.862 113.881 115.700 0.072 0.000 2.578 118 S HA 0.559 5.029 4.470 -0.001 0.000 0.272 118 S C -0.773 173.842 174.600 0.024 0.000 1.145 118 S CA -0.897 57.319 58.200 0.026 0.000 0.835 118 S CB 1.834 65.011 63.200 -0.038 0.000 1.104 118 S HN -0.099 nan 8.310 nan 0.000 0.458 119 S N 0.442 116.153 115.700 0.017 0.000 2.536 119 S HA 0.862 5.332 4.470 -0.001 0.000 0.287 119 S C -0.826 173.779 174.600 0.008 0.000 1.101 119 S CA -0.851 57.364 58.200 0.025 0.000 0.950 119 S CB 1.795 65.021 63.200 0.044 0.000 1.056 119 S HN 0.857 nan 8.310 nan 0.000 0.481 120 R N 1.479 121.977 120.500 -0.003 0.000 2.643 120 R HA 0.710 5.050 4.340 -0.001 0.000 0.269 120 R C -2.316 173.951 176.300 -0.055 0.000 1.037 120 R CA -0.482 55.606 56.100 -0.020 0.000 0.894 120 R CB 1.272 31.554 30.300 -0.030 0.000 1.238 120 R HN 0.475 nan 8.270 nan 0.000 0.459 121 V N 3.925 123.760 119.914 -0.131 0.000 2.588 121 V HA 0.587 4.707 4.120 -0.001 0.000 0.304 121 V C -0.565 175.336 176.094 -0.322 0.000 1.042 121 V CA -0.769 61.344 62.300 -0.311 0.000 0.877 121 V CB 1.765 33.204 31.823 -0.640 0.000 0.996 121 V HN 0.719 nan 8.190 nan 0.000 0.425 122 R N 2.253 122.648 120.500 -0.176 0.000 2.686 122 R HA 0.801 5.140 4.340 -0.001 0.000 0.286 122 R C -0.900 175.455 176.300 0.093 0.000 0.969 122 R CA -0.133 55.968 56.100 0.003 0.000 0.898 122 R CB 2.317 32.647 30.300 0.051 0.000 1.183 122 R HN 0.797 nan 8.270 nan 0.000 0.456 123 T N 0.879 115.555 114.554 0.204 0.000 2.778 123 T HA 0.715 5.064 4.350 -0.001 0.000 0.293 123 T C -1.132 173.568 174.700 -0.000 0.000 1.144 123 T CA -0.515 61.666 62.100 0.134 0.000 1.010 123 T CB 1.663 70.666 68.868 0.226 0.000 1.325 123 T HN 0.729 nan 8.240 nan 0.000 0.515 124 G N 1.268 110.018 108.800 -0.084 0.000 2.519 124 G HA2 0.737 4.696 3.960 -0.001 0.000 0.307 124 G HA3 0.737 4.696 3.960 -0.001 0.000 0.307 124 G C -1.558 173.162 174.900 -0.301 0.000 1.266 124 G CA -0.603 44.410 45.100 -0.144 0.000 0.970 124 G HN 0.587 nan 8.290 nan 0.000 0.481 125 R N 0.696 120.980 120.500 -0.360 0.000 2.698 125 R HA 0.434 4.774 4.340 -0.001 0.000 0.275 125 R C -1.120 175.005 176.300 -0.290 0.000 1.001 125 R CA -0.887 54.892 56.100 -0.535 0.000 0.896 125 R CB 2.312 31.903 30.300 -1.182 0.000 1.218 125 R HN 0.622 nan 8.270 nan 0.000 0.462 126 N N 1.760 120.349 118.700 -0.186 0.000 2.335 126 N HA 0.424 5.164 4.740 -0.001 0.000 0.304 126 N C -0.382 175.272 175.510 0.241 0.000 1.135 126 N CA -0.706 52.304 53.050 -0.066 0.000 0.817 126 N CB 1.962 40.252 38.487 -0.327 0.000 1.294 126 N HN 0.302 nan 8.380 nan 0.000 0.497 127 I N 1.408 122.287 120.570 0.515 0.000 2.325 127 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 127 I C 1.191 177.459 176.117 0.251 0.000 1.019 127 I CA -0.397 61.116 61.300 0.355 0.000 1.302 127 I CB 0.210 38.346 38.000 0.226 0.000 1.401 127 I HN 0.360 nan 8.210 nan 0.000 0.485 128 R N 4.499 125.110 120.500 0.185 0.000 2.585 128 R HA 0.365 4.705 4.340 -0.001 0.000 0.275 128 R C 0.509 176.863 176.300 0.089 0.000 1.018 128 R CA 1.057 57.230 56.100 0.122 0.000 1.072 128 R CB 0.247 30.604 30.300 0.095 0.000 0.953 128 R HN 0.967 nan 8.270 nan 0.000 0.419 132 L N 0.913 122.188 121.223 0.085 0.000 2.448 132 L HA 0.401 4.740 4.340 -0.001 0.000 0.258 132 L C 2.144 179.056 176.870 0.070 0.000 1.104 132 L CA 0.094 54.948 54.840 0.024 0.000 0.800 132 L CB 1.376 43.365 42.059 -0.116 0.000 1.241 132 L HN 1.116 nan 8.230 nan 0.000 0.472 133 S N -0.563 115.166 115.700 0.048 0.000 2.402 133 S HA -0.097 4.373 4.470 -0.001 0.000 0.233 133 S C -0.960 173.678 174.600 0.064 0.000 1.030 133 S CA 1.098 59.343 58.200 0.075 0.000 1.003 133 S CB -1.484 61.744 63.200 0.046 0.000 0.813 133 S HN 0.595 nan 8.310 nan 0.000 0.477 134 P HA -0.002 nan 4.420 nan 0.000 0.230 134 P C 0.923 178.379 177.300 0.260 0.000 1.158 134 P CA 1.186 64.354 63.100 0.114 0.000 0.769 134 P CB -0.156 31.617 31.700 0.121 0.000 0.807 135 H N -2.599 116.501 119.070 0.051 0.000 3.734 135 H HA 0.170 4.726 4.556 -0.001 0.000 0.253 135 H C 0.208 175.583 175.328 0.078 0.000 1.072 135 H CA -0.032 56.075 56.048 0.098 0.000 1.147 135 H CB 0.887 30.653 29.762 0.006 0.000 1.495 135 H HN -0.266 nan 8.280 nan 0.000 0.588 136 V N 3.768 123.727 119.914 0.076 0.000 2.644 136 V HA -0.075 4.045 4.120 -0.001 0.000 0.305 136 V C 0.907 176.990 176.094 -0.018 0.000 1.053 136 V CA 0.281 62.590 62.300 0.015 0.000 1.186 136 V CB -0.300 31.576 31.823 0.089 0.000 0.895 136 V HN 0.548 nan 8.190 nan 0.000 0.490 137 C N 6.475 125.742 119.300 -0.056 0.000 2.345 137 C HA 0.536 4.996 4.460 -0.001 0.000 0.369 137 C C 1.785 176.770 174.990 -0.008 0.000 1.273 137 C CA -0.750 58.248 59.018 -0.034 0.000 2.310 137 C CB 0.671 28.379 27.740 -0.054 0.000 2.219 137 C HN 0.984 nan 8.230 nan 0.000 0.587 138 R N 0.805 121.307 120.500 0.002 0.000 2.081 138 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 138 R C 2.527 178.825 176.300 -0.003 0.000 1.131 138 R CA 2.082 58.187 56.100 0.008 0.000 0.960 138 R CB -0.386 29.922 30.300 0.014 0.000 0.856 138 R HN 0.974 nan 8.270 nan 0.000 0.436 139 S N 0.630 116.324 115.700 -0.011 0.000 2.383 139 S HA -0.122 4.348 4.470 -0.001 0.000 0.227 139 S C 1.741 176.324 174.600 -0.027 0.000 1.026 139 S CA 0.879 59.069 58.200 -0.016 0.000 0.981 139 S CB -0.147 63.044 63.200 -0.015 0.000 0.818 139 S HN 0.339 nan 8.310 nan 0.000 0.472 140 E N 1.237 121.417 120.200 -0.034 0.000 2.077 140 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 140 E C 2.388 178.943 176.600 -0.074 0.000 0.989 140 E CA 0.953 57.321 56.400 -0.053 0.000 0.800 140 E CB -0.192 29.478 29.700 -0.051 0.000 0.746 140 E HN 0.526 nan 8.360 nan 0.000 0.452 141 R N 1.084 121.555 120.500 -0.047 0.000 2.081 141 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 141 R C 2.282 178.560 176.300 -0.036 0.000 1.131 141 R CA 1.312 57.388 56.100 -0.041 0.000 0.960 141 R CB 0.029 30.336 30.300 0.012 0.000 0.856 141 R HN 0.030 nan 8.270 nan 0.000 0.436 142 R N -0.227 120.260 120.500 -0.022 0.000 2.105 142 R HA -0.101 4.239 4.340 -0.001 0.000 0.239 142 R C 2.294 178.573 176.300 -0.036 0.000 1.135 142 R CA 1.438 57.527 56.100 -0.017 0.000 0.967 142 R CB -0.313 29.983 30.300 -0.008 0.000 0.861 142 R HN 0.256 nan 8.270 nan 0.000 0.442 143 A N 1.055 123.846 122.820 -0.048 0.000 1.930 143 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 143 A C 2.128 179.665 177.584 -0.078 0.000 1.175 143 A CA 1.115 53.118 52.037 -0.057 0.000 0.627 143 A CB -0.391 18.577 19.000 -0.053 0.000 0.815 143 A HN 0.172 nan 8.150 nan 0.000 0.443 144 I N -0.605 119.898 120.570 -0.110 0.000 2.179 144 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 144 I C 2.559 178.613 176.117 -0.105 0.000 1.088 144 I CA 1.736 62.951 61.300 -0.141 0.000 1.357 144 I CB -0.329 37.515 38.000 -0.260 0.000 1.051 144 I HN 0.517 nan 8.210 nan 0.000 0.409 145 E N 1.638 121.790 120.200 -0.080 0.000 2.085 145 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 145 E C 1.449 177.951 176.600 -0.164 0.000 0.994 145 E CA 0.967 57.313 56.400 -0.089 0.000 0.801 145 E CB 0.096 29.790 29.700 -0.011 0.000 0.743 145 E HN 0.297 nan 8.360 nan 0.000 0.453 149 S N 0.487 115.941 115.700 -0.410 0.000 2.382 149 S HA -0.201 4.269 4.470 -0.001 0.000 0.228 149 S C 1.623 176.002 174.600 -0.368 0.000 1.027 149 S CA 1.947 59.816 58.200 -0.553 0.000 0.991 149 S CB -0.221 62.413 63.200 -0.943 0.000 0.823 149 S HN 0.666 nan 8.310 nan 0.000 0.469 150 E N 1.594 121.628 120.200 -0.277 0.000 2.110 150 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 150 E C 2.227 178.520 176.600 -0.512 0.000 0.988 150 E CA 1.048 57.304 56.400 -0.239 0.000 0.804 150 E CB -0.373 29.288 29.700 -0.065 0.000 0.745 150 E HN 0.682 nan 8.360 nan 0.000 0.458 151 A N 0.836 123.317 122.820 -0.565 0.000 1.898 151 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 151 A C 2.175 179.399 177.584 -0.600 0.000 1.181 151 A CA 0.955 52.523 52.037 -0.782 0.000 0.620 151 A CB -0.533 18.283 19.000 -0.305 0.000 0.819 151 A HN 0.234 nan 8.150 nan 0.000 0.442 152 L N -0.298 120.573 121.223 -0.587 0.000 2.109 152 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 152 L C 1.928 178.548 176.870 -0.416 0.000 1.086 152 L CA 0.932 55.269 54.840 -0.838 0.000 0.760 152 L CB -0.590 40.543 42.059 -1.543 0.000 0.910 152 L HN 0.310 nan 8.230 nan 0.000 0.437 153 N N -0.239 118.340 118.700 -0.202 0.000 2.453 153 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 153 N C 2.015 177.499 175.510 -0.042 0.000 1.041 153 N CA 1.403 54.472 53.050 0.032 0.000 0.900 153 N CB -0.209 38.284 38.487 0.011 0.000 0.961 153 N HN 0.359 nan 8.380 nan 0.000 0.443 154 S N -0.102 115.479 115.700 -0.198 0.000 2.522 154 S HA 0.053 4.523 4.470 -0.001 0.000 0.227 154 S C 0.846 175.404 174.600 -0.070 0.000 0.986 154 S CA -0.159 57.951 58.200 -0.149 0.000 0.929 154 S CB -0.288 62.749 63.200 -0.272 0.000 0.769 154 S HN 0.141 nan 8.310 nan 0.000 0.529 155 L N 1.938 123.126 121.223 -0.058 0.000 2.461 155 L HA 0.526 4.866 4.340 -0.001 0.000 0.272 155 L C 0.592 177.498 176.870 0.061 0.000 1.197 155 L CA -0.144 54.699 54.840 0.005 0.000 0.836 155 L CB 0.502 42.584 42.059 0.039 0.000 1.105 155 L HN 0.378 nan 8.230 nan 0.000 0.477 156 A N 2.236 125.078 122.820 0.036 0.000 2.437 156 A HA 0.917 5.237 4.320 -0.001 0.000 0.292 156 A C 0.096 177.697 177.584 0.029 0.000 1.173 156 A CA 0.154 52.211 52.037 0.033 0.000 0.785 156 A CB 1.412 20.420 19.000 0.014 0.000 1.351 156 A HN 1.272 nan 8.150 nan 0.000 0.431 157 A N 0.262 123.097 122.820 0.024 0.000 5.553 157 A HA -0.210 4.110 4.320 -0.001 0.000 0.268 157 A C 1.083 178.681 177.584 0.024 0.000 2.171 157 A CA 1.392 53.439 52.037 0.017 0.000 0.714 157 A CB -2.001 17.002 19.000 0.004 0.000 1.097 157 A HN 1.823 nan 8.150 nan 0.000 0.349 158 D N 0.431 120.840 120.400 0.015 0.000 2.363 158 D HA 0.076 4.715 4.640 -0.001 0.000 0.220 158 D C 1.363 177.687 176.300 0.039 0.000 0.994 158 D CA 1.354 55.368 54.000 0.023 0.000 0.890 158 D CB -0.288 40.518 40.800 0.011 0.000 0.906 158 D HN 0.581 nan 8.370 nan 0.000 0.530 159 L N -0.224 121.023 121.223 0.041 0.000 2.628 159 L HA 0.138 4.477 4.340 -0.001 0.000 0.229 159 L C 0.833 177.852 176.870 0.249 0.000 1.137 159 L CA -0.481 54.430 54.840 0.117 0.000 0.909 159 L CB -0.140 41.924 42.059 0.009 0.000 1.137 159 L HN -0.168 nan 8.230 nan 0.000 0.470 160 K N 1.404 121.892 120.400 0.147 0.000 2.447 160 K HA 0.321 4.640 4.320 -0.001 0.000 0.281 160 K C 0.240 176.882 176.600 0.071 0.000 1.031 160 K CA 0.441 56.811 56.287 0.139 0.000 1.019 160 K CB 0.626 33.164 32.500 0.063 0.000 0.918 160 K HN 0.127 nan 8.250 nan 0.000 0.476 161 G N 2.848 111.689 108.800 0.069 0.000 2.815 161 G HA2 0.547 4.507 3.960 -0.001 0.000 0.305 161 G HA3 0.547 4.507 3.960 -0.001 0.000 0.305 161 G C -1.595 173.073 174.900 -0.388 0.000 1.277 161 G CA -0.874 43.975 45.100 -0.418 0.000 0.795 161 G HN 0.590 nan 8.290 nan 0.000 0.528 162 K N -1.128 118.764 120.400 -0.848 0.000 2.532 162 K HA 0.543 4.863 4.320 -0.001 0.000 0.265 162 K C -2.152 174.061 176.600 -0.645 0.000 0.948 162 K CA -0.918 55.041 56.287 -0.548 0.000 0.842 162 K CB 2.704 34.876 32.500 -0.548 0.000 1.392 162 K HN 0.498 nan 8.250 nan 0.000 0.436 163 Y N 1.188 121.242 120.300 -0.409 0.000 2.387 163 Y HA 0.443 4.992 4.550 -0.001 0.000 0.336 163 Y C -1.621 173.995 175.900 -0.473 0.000 1.067 163 Y CA -0.964 57.041 58.100 -0.159 0.000 1.114 163 Y CB 1.260 39.790 38.460 0.117 0.000 1.208 163 Y HN 0.548 nan 8.280 nan 0.000 0.458 164 Y N 3.582 123.452 120.300 -0.718 0.000 2.363 164 Y HA 0.301 4.851 4.550 -0.001 0.000 0.325 164 Y C 0.273 175.681 175.900 -0.821 0.000 0.984 164 Y CA -0.870 56.904 58.100 -0.543 0.000 1.248 164 Y CB 1.561 39.897 38.460 -0.206 0.000 1.116 164 Y HN 0.621 nan 8.280 nan 0.000 0.470 165 S N 3.998 119.354 115.700 -0.573 0.000 2.549 165 S HA 0.268 4.737 4.470 -0.001 0.000 0.286 165 S C 0.257 174.808 174.600 -0.083 0.000 1.314 165 S CA -0.457 57.608 58.200 -0.224 0.000 1.062 165 S CB 0.200 63.399 63.200 -0.002 0.000 0.865 165 S HN 0.609 nan 8.310 nan 0.000 0.498 171 E N 1.817 122.018 120.200 0.001 0.000 2.204 171 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 171 E C 1.349 177.939 176.600 -0.017 0.000 0.989 171 E CA 0.859 57.255 56.400 -0.006 0.000 0.824 171 E CB 0.400 30.097 29.700 -0.004 0.000 0.756 171 E HN 0.228 nan 8.360 nan 0.000 0.477 172 K N -0.102 120.290 120.400 -0.013 0.000 2.001 172 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 172 K C 2.055 178.632 176.600 -0.038 0.000 1.048 172 K CA 2.006 58.281 56.287 -0.021 0.000 0.932 172 K CB -0.338 32.158 32.500 -0.008 0.000 0.715 172 K HN -0.024 nan 8.250 nan 0.000 0.437 173 T N 0.806 115.342 114.554 -0.031 0.000 2.597 173 T HA -0.276 4.074 4.350 -0.001 0.000 0.267 173 T C 1.800 176.432 174.700 -0.113 0.000 1.053 173 T CA 1.966 64.020 62.100 -0.076 0.000 1.165 173 T CB -0.365 68.489 68.868 -0.023 0.000 0.863 173 T HN 0.403 nan 8.240 nan 0.000 0.427 174 Q N 0.051 119.813 119.800 -0.064 0.000 2.112 174 Q HA -0.241 4.098 4.340 -0.001 0.000 0.206 174 Q C 2.431 178.394 176.000 -0.062 0.000 0.987 174 Q CA 1.802 57.575 55.803 -0.051 0.000 0.858 174 Q CB -0.116 28.611 28.738 -0.017 0.000 0.905 174 Q HN 0.414 nan 8.270 nan 0.000 0.420 175 Q N 0.023 119.785 119.800 -0.062 0.000 2.079 175 Q HA -0.231 4.109 4.340 -0.001 0.000 0.200 175 Q C 1.868 177.805 176.000 -0.107 0.000 0.974 175 Q CA 1.947 57.708 55.803 -0.070 0.000 0.840 175 Q CB -0.223 28.480 28.738 -0.057 0.000 0.898 175 Q HN 0.321 nan 8.270 nan 0.000 0.430 176 Q N -0.071 119.658 119.800 -0.117 0.000 2.096 176 Q HA -0.124 4.215 4.340 -0.001 0.000 0.204 176 Q C 1.775 177.645 176.000 -0.215 0.000 0.982 176 Q CA 1.809 57.518 55.803 -0.156 0.000 0.850 176 Q CB -0.359 28.300 28.738 -0.131 0.000 0.901 176 Q HN 0.561 nan 8.270 nan 0.000 0.422 177 L N -0.716 120.401 121.223 -0.177 0.000 2.156 177 L HA -0.039 4.301 4.340 -0.001 0.000 0.208 177 L C 2.246 179.043 176.870 -0.122 0.000 1.095 177 L CA 0.524 55.281 54.840 -0.139 0.000 0.770 177 L CB -0.254 41.775 42.059 -0.050 0.000 0.914 177 L HN 0.233 nan 8.230 nan 0.000 0.439 178 I N -0.151 120.357 120.570 -0.103 0.000 2.252 178 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 178 I C 1.968 177.963 176.117 -0.203 0.000 1.102 178 I CA 1.091 62.343 61.300 -0.080 0.000 1.385 178 I CB -0.253 37.719 38.000 -0.046 0.000 1.064 178 I HN 0.207 nan 8.210 nan 0.000 0.414 179 D N 0.722 120.964 120.400 -0.264 0.000 2.178 179 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 179 D C 1.534 177.441 176.300 -0.655 0.000 0.980 179 D CA 1.201 54.979 54.000 -0.370 0.000 0.842 179 D CB -0.321 40.319 40.800 -0.267 0.000 0.948 179 D HN 0.315 nan 8.370 nan 0.000 0.472 180 D N -0.450 119.539 120.400 -0.685 0.000 2.349 180 D HA -0.053 4.586 4.640 -0.001 0.000 0.215 180 D C 0.111 175.935 176.300 -0.794 0.000 1.016 180 D CA 0.299 53.710 54.000 -0.981 0.000 0.870 180 D CB 0.113 39.943 40.800 -1.616 0.000 0.917 180 D HN 0.279 nan 8.370 nan 0.000 0.524 181 H N -1.237 117.689 119.070 -0.241 0.000 2.903 181 H HA -0.174 4.382 4.556 -0.001 0.000 0.285 181 H C 0.381 175.901 175.328 0.321 0.000 1.231 181 H CA 0.252 56.316 56.048 0.026 0.000 1.135 181 H CB -2.050 27.741 29.762 0.047 0.000 1.328 181 H HN 0.209 nan 8.280 nan 0.000 0.388 182 F N -0.108 119.957 119.950 0.192 0.000 2.695 182 F HA 0.260 4.787 4.527 -0.001 0.000 0.303 182 F C 1.475 177.576 175.800 0.501 0.000 1.091 182 F CA -0.118 58.050 58.000 0.281 0.000 1.300 182 F CB 0.549 39.590 39.000 0.068 0.000 1.071 182 F HN 0.058 nan 8.300 nan 0.000 0.578 183 L N 0.559 122.078 121.223 0.494 0.000 2.265 183 L HA 0.178 4.517 4.340 -0.001 0.000 0.288 183 L C -0.081 176.887 176.870 0.162 0.000 1.058 183 L CA -0.558 54.484 54.840 0.337 0.000 0.809 183 L CB 0.908 43.066 42.059 0.166 0.000 1.179 183 L HN -0.137 nan 8.230 nan 0.000 0.429 184 F N 3.510 123.265 119.950 -0.326 0.000 2.490 184 F HA -0.011 4.516 4.527 -0.001 0.000 0.336 184 F C 1.761 177.345 175.800 -0.361 0.000 1.178 184 F CA -0.296 57.273 58.000 -0.718 0.000 1.301 184 F CB 0.668 38.938 39.000 -1.217 0.000 1.175 184 F HN 0.618 nan 8.300 nan 0.000 0.593 185 D N 2.708 122.509 120.400 -0.997 0.000 2.264 185 D HA -0.130 4.510 4.640 -0.001 0.000 0.208 185 D C 0.153 176.156 176.300 -0.495 0.000 0.966 185 D CA 0.825 54.440 54.000 -0.643 0.000 0.864 185 D CB -0.175 40.227 40.800 -0.663 0.000 0.933 185 D HN 0.640 nan 8.370 nan 0.000 0.499 186 R N -0.503 119.689 120.500 -0.514 0.000 0.961 186 R HA -0.088 4.252 4.340 -0.001 0.000 0.431 186 R C -3.130 172.730 176.300 -0.734 0.000 1.361 186 R CA -0.117 55.597 56.100 -0.644 0.000 1.076 186 R CB -2.356 27.639 30.300 -0.509 0.000 3.235 186 R HN -0.015 nan 8.270 nan 0.000 0.516 187 P HA 0.138 nan 4.420 nan 0.000 0.225 187 P C 0.623 177.727 177.300 -0.326 0.000 1.830 187 P CA 0.073 62.771 63.100 -0.670 0.000 1.051 187 P CB 0.779 32.233 31.700 -0.410 0.000 1.929 188 V N -0.393 119.351 119.914 -0.283 0.000 3.643 188 V HA 0.123 4.243 4.120 -0.001 0.000 0.280 188 V C 0.798 176.871 176.094 -0.034 0.000 1.351 188 V CA 0.224 62.447 62.300 -0.130 0.000 1.073 188 V CB -0.647 31.094 31.823 -0.136 0.000 0.863 188 V HN 0.318 nan 8.190 nan 0.000 0.436 189 S N 1.232 116.928 115.700 -0.005 0.000 2.585 189 S HA 0.325 4.794 4.470 -0.001 0.000 0.273 189 S C 1.095 175.817 174.600 0.202 0.000 1.339 189 S CA -0.224 58.040 58.200 0.106 0.000 1.028 189 S CB 0.937 64.238 63.200 0.168 0.000 0.906 189 S HN 0.577 nan 8.310 nan 0.000 0.528 190 R N 0.177 120.803 120.500 0.210 0.000 2.211 190 R HA -0.173 4.167 4.340 -0.001 0.000 0.240 190 R C 1.944 178.462 176.300 0.363 0.000 1.144 190 R CA 1.748 57.978 56.100 0.216 0.000 0.992 190 R CB -0.868 29.508 30.300 0.126 0.000 0.869 190 R HN 0.875 nan 8.270 nan 0.000 0.462 191 H N 0.539 119.858 119.070 0.415 0.000 2.326 191 H HA -0.087 4.468 4.556 -0.001 0.000 0.301 191 H C 1.525 177.011 175.328 0.263 0.000 1.081 191 H CA 1.553 57.847 56.048 0.410 0.000 1.334 191 H CB -0.200 29.701 29.762 0.232 0.000 1.385 191 H HN 0.083 nan 8.280 nan 0.000 0.504 192 F N 0.482 120.475 119.950 0.073 0.000 2.146 192 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 192 F C 2.857 178.662 175.800 0.008 0.000 1.096 192 F CA 1.895 59.881 58.000 -0.024 0.000 1.275 192 F CB -0.791 38.217 39.000 0.014 0.000 1.008 192 F HN 0.397 nan 8.300 nan 0.000 0.480 193 T N -2.766 111.916 114.554 0.214 0.000 2.812 193 T HA -0.152 4.197 4.350 -0.001 0.000 0.264 193 T C 2.240 176.996 174.700 0.093 0.000 1.042 193 T CA 1.180 63.361 62.100 0.134 0.000 1.140 193 T CB -1.050 67.879 68.868 0.101 0.000 0.870 193 T HN 0.290 nan 8.240 nan 0.000 0.445 194 S N 1.819 117.576 115.700 0.096 0.000 2.399 194 S HA 0.072 4.541 4.470 -0.001 0.000 0.231 194 S C 2.325 176.957 174.600 0.053 0.000 1.022 194 S CA 0.938 59.180 58.200 0.071 0.000 0.983 194 S CB -1.285 61.964 63.200 0.082 0.000 0.803 194 S HN 0.674 nan 8.310 nan 0.000 0.480 195 G N 0.702 109.508 108.800 0.010 0.000 2.920 195 G HA2 0.460 4.419 3.960 -0.001 0.000 0.208 195 G HA3 0.460 4.419 3.960 -0.001 0.000 0.208 195 G C 0.877 175.789 174.900 0.019 0.000 1.159 195 G CA 0.082 45.160 45.100 -0.037 0.000 0.784 195 G HN 1.231 nan 8.290 nan 0.000 0.535 199 R N 1.647 122.260 120.500 0.188 0.000 2.585 199 R HA 0.301 4.641 4.340 -0.001 0.000 0.275 199 R C -0.104 176.302 176.300 0.177 0.000 1.018 199 R CA 0.898 57.093 56.100 0.158 0.000 1.072 199 R CB -0.010 30.366 30.300 0.128 0.000 0.953 199 R HN 0.395 nan 8.270 nan 0.000 0.419 200 D N -0.113 120.379 120.400 0.153 0.000 2.911 200 D HA -0.254 4.385 4.640 -0.001 0.000 0.199 200 D C -0.077 176.309 176.300 0.143 0.000 1.041 200 D CA 0.979 55.053 54.000 0.123 0.000 1.013 200 D CB -1.311 39.542 40.800 0.088 0.000 1.093 200 D HN 0.419 nan 8.370 nan 0.000 0.431 201 F N 3.278 123.270 119.950 0.071 0.000 2.607 201 F HA 0.170 4.696 4.527 -0.001 0.000 0.374 201 F C -0.937 174.894 175.800 0.053 0.000 1.104 201 F CA -0.502 57.539 58.000 0.069 0.000 1.296 201 F CB 0.763 39.803 39.000 0.066 0.000 1.085 201 F HN -0.215 nan 8.300 nan 0.000 0.584 202 P HA -0.018 nan 4.420 nan 0.000 0.262 202 P C -0.469 176.526 177.300 -0.507 0.000 1.304 202 P CA 0.053 62.359 63.100 -1.323 0.000 0.859 202 P CB -0.115 30.975 31.700 -1.017 0.000 1.310 203 D N 1.342 121.609 120.400 -0.221 0.000 2.472 203 D HA 0.087 4.727 4.640 -0.001 0.000 0.248 203 D C 1.307 177.585 176.300 -0.037 0.000 1.174 203 D CA 1.666 55.615 54.000 -0.085 0.000 0.883 203 D CB 0.189 40.975 40.800 -0.023 0.000 1.149 203 D HN 0.270 nan 8.370 nan 0.000 0.488 204 G N 3.622 112.418 108.800 -0.006 0.000 2.179 204 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.260 204 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.260 204 G C 0.465 175.419 174.900 0.089 0.000 0.977 204 G CA 0.228 45.356 45.100 0.046 0.000 0.641 204 G HN 0.552 nan 8.290 nan 0.000 0.533 205 R N 0.129 120.660 120.500 0.052 0.000 2.536 205 R HA 0.753 5.093 4.340 -0.001 0.000 0.279 205 R C 0.741 177.136 176.300 0.158 0.000 1.001 205 R CA 0.763 56.936 56.100 0.121 0.000 1.027 205 R CB 1.675 32.030 30.300 0.092 0.000 1.096 205 R HN 0.845 nan 8.270 nan 0.000 0.502 206 G N 0.628 109.586 108.800 0.264 0.000 2.550 206 G HA2 0.456 4.416 3.960 -0.001 0.000 0.293 206 G HA3 0.456 4.416 3.960 -0.001 0.000 0.293 206 G C -1.925 173.191 174.900 0.361 0.000 1.402 206 G CA -0.389 44.843 45.100 0.221 0.000 0.784 206 G HN 0.449 nan 8.290 nan 0.000 0.482 207 I N -0.427 120.303 120.570 0.265 0.000 2.619 207 I HA 0.731 4.901 4.170 -0.001 0.000 0.292 207 I C -2.198 174.177 176.117 0.430 0.000 1.100 207 I CA -1.107 60.452 61.300 0.433 0.000 1.043 207 I CB 2.176 40.478 38.000 0.503 0.000 1.239 207 I HN 0.769 nan 8.210 nan 0.000 0.420 208 W N 8.255 129.689 121.300 0.224 0.000 2.736 208 W HA 0.642 5.301 4.660 -0.001 0.000 0.335 208 W C -1.377 175.170 176.519 0.046 0.000 1.059 208 W CA -0.097 57.349 57.345 0.169 0.000 1.226 208 W CB 0.966 30.527 29.460 0.168 0.000 1.416 208 W HN 0.710 nan 8.180 nan 0.000 0.505 209 H N 1.162 119.813 119.070 -0.698 0.000 3.012 209 H HA 0.430 4.986 4.556 -0.001 0.000 0.367 209 H C -0.894 173.687 175.328 -1.245 0.000 1.211 209 H CA -1.270 54.302 56.048 -0.795 0.000 1.139 209 H CB 0.789 30.189 29.762 -0.603 0.000 1.838 209 H HN 0.555 nan 8.280 nan 0.000 0.550 210 N N 0.614 118.923 118.700 -0.651 0.000 2.424 210 N HA 0.024 4.764 4.740 -0.001 0.000 0.257 210 N C -0.415 175.080 175.510 -0.026 0.000 1.250 210 N CA -0.507 52.323 53.050 -0.368 0.000 0.946 210 N CB 0.999 39.512 38.487 0.043 0.000 1.175 210 N HN 0.596 nan 8.380 nan 0.000 0.477 211 D N 0.283 120.659 120.400 -0.040 0.000 2.178 211 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 211 D C 0.840 177.205 176.300 0.108 0.000 0.980 211 D CA 1.393 55.424 54.000 0.052 0.000 0.842 211 D CB -0.041 40.769 40.800 0.016 0.000 0.948 211 D HN 0.601 nan 8.370 nan 0.000 0.472 212 K N 0.506 120.963 120.400 0.095 0.000 2.487 212 K HA 0.049 4.369 4.320 -0.001 0.000 0.192 212 K C 0.045 176.722 176.600 0.128 0.000 1.027 212 K CA 0.021 56.367 56.287 0.097 0.000 1.054 212 K CB 0.216 32.764 32.500 0.079 0.000 0.824 212 K HN 0.019 nan 8.250 nan 0.000 0.510 213 K N 0.960 121.465 120.400 0.174 0.000 3.150 213 K HA -0.210 4.109 4.320 -0.001 0.000 0.267 213 K C -0.383 176.323 176.600 0.177 0.000 1.028 213 K CA 1.054 57.471 56.287 0.217 0.000 0.753 213 K CB -2.176 30.480 32.500 0.260 0.000 1.288 213 K HN 0.661 nan 8.250 nan 0.000 0.473 214 N N -0.320 118.469 118.700 0.149 0.000 2.232 214 N HA 0.163 4.902 4.740 -0.001 0.000 0.240 214 N C -0.685 174.972 175.510 0.244 0.000 1.307 214 N CA -0.652 52.492 53.050 0.156 0.000 0.859 214 N CB 0.586 39.154 38.487 0.136 0.000 1.260 214 N HN 0.092 nan 8.380 nan 0.000 0.501 215 F N 1.560 121.518 119.950 0.014 0.000 2.604 215 F HA 0.612 5.139 4.527 -0.001 0.000 0.316 215 F C -2.025 173.799 175.800 0.041 0.000 1.136 215 F CA -0.915 57.123 58.000 0.063 0.000 0.989 215 F CB 1.965 41.070 39.000 0.175 0.000 1.258 215 F HN -0.001 nan 8.300 nan 0.000 0.451 216 L N 6.257 127.192 121.223 -0.479 0.000 2.513 216 L HA 0.888 5.227 4.340 -0.001 0.000 0.261 216 L C -2.013 174.503 176.870 -0.590 0.000 0.945 216 L CA -0.507 54.048 54.840 -0.475 0.000 0.848 216 L CB 2.158 43.770 42.059 -0.745 0.000 1.334 216 L HN 0.425 nan 8.230 nan 0.000 0.407 217 V N 3.082 122.792 119.914 -0.339 0.000 2.709 217 V HA 0.541 4.660 4.120 -0.001 0.000 0.308 217 V C -1.237 174.745 176.094 -0.188 0.000 1.062 217 V CA -0.425 61.677 62.300 -0.329 0.000 0.901 217 V CB 2.185 33.886 31.823 -0.202 0.000 1.003 217 V HN 0.637 nan 8.190 nan 0.000 0.425 218 W N 4.366 125.653 121.300 -0.022 0.000 2.478 218 W HA 0.677 5.337 4.660 -0.001 0.000 0.318 218 W C -0.807 175.710 176.519 -0.004 0.000 1.062 218 W CA -1.185 56.156 57.345 -0.008 0.000 1.210 218 W CB 1.655 31.018 29.460 -0.162 0.000 1.325 218 W HN 0.311 nan 8.180 nan 0.000 0.496 219 I N 4.433 125.193 120.570 0.316 0.000 2.362 219 I HA 0.205 4.375 4.170 -0.001 0.000 0.289 219 I C 0.453 176.692 176.117 0.204 0.000 0.994 219 I CA -0.492 60.940 61.300 0.219 0.000 1.158 219 I CB 0.756 38.901 38.000 0.241 0.000 1.315 219 I HN 0.393 nan 8.210 nan 0.000 0.451 220 N N 3.528 122.332 118.700 0.173 0.000 2.780 220 N HA -0.162 4.578 4.740 -0.001 0.000 0.248 220 N C 0.502 176.144 175.510 0.221 0.000 1.102 220 N CA 0.614 53.779 53.050 0.191 0.000 0.697 220 N CB -0.449 38.133 38.487 0.157 0.000 1.028 220 N HN 0.621 nan 8.380 nan 0.000 0.554 221 E N 0.863 121.167 120.200 0.174 0.000 3.268 221 E HA 0.066 4.415 4.350 -0.001 0.000 0.447 221 E C 1.493 178.255 176.600 0.270 0.000 0.300 221 E CA -0.244 56.290 56.400 0.223 0.000 2.603 221 E CB -0.359 29.271 29.700 -0.117 0.000 2.252 221 E HN 0.414 nan 8.360 nan 0.000 0.437 222 E N 0.560 120.909 120.200 0.248 0.000 2.077 222 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 222 E C -0.182 176.418 176.600 0.001 0.000 0.989 222 E CA 1.027 57.472 56.400 0.075 0.000 0.800 222 E CB 0.250 30.020 29.700 0.116 0.000 0.746 222 E HN 0.191 nan 8.360 nan 0.000 0.452 223 D N -1.697 118.709 120.400 0.011 0.000 2.374 223 D HA 0.108 4.748 4.640 -0.001 0.000 0.239 223 D C 0.716 177.031 176.300 0.026 0.000 0.991 223 D CA -0.570 53.397 54.000 -0.056 0.000 0.960 223 D CB 1.039 41.790 40.800 -0.082 0.000 1.284 223 D HN 0.167 nan 8.370 nan 0.000 0.512 224 H N 0.004 119.071 119.070 -0.005 0.000 2.353 224 H HA -0.081 4.475 4.556 -0.001 0.000 0.298 224 H C 0.907 176.229 175.328 -0.009 0.000 1.103 224 H CA 1.158 57.208 56.048 0.003 0.000 1.293 224 H CB -0.126 29.637 29.762 0.002 0.000 1.372 224 H HN 0.391 nan 8.280 nan 0.000 0.501 225 T N -1.877 112.710 114.554 0.054 0.000 2.900 225 T HA 0.586 4.935 4.350 -0.001 0.000 0.295 225 T C -0.303 174.370 174.700 -0.045 0.000 1.044 225 T CA -1.183 60.910 62.100 -0.011 0.000 0.995 225 T CB 3.023 71.833 68.868 -0.096 0.000 1.072 225 T HN 0.195 nan 8.240 nan 0.000 0.473 226 R N 2.221 122.716 120.500 -0.008 0.000 2.360 226 R HA 0.669 5.008 4.340 -0.001 0.000 0.318 226 R C -1.313 174.905 176.300 -0.136 0.000 0.950 226 R CA -0.817 55.281 56.100 -0.004 0.000 0.837 226 R CB 0.680 31.074 30.300 0.156 0.000 1.165 226 R HN 0.752 nan 8.270 nan 0.000 0.458 227 I N 6.308 126.782 120.570 -0.160 0.000 2.362 227 I HA 0.399 4.568 4.170 -0.001 0.000 0.289 227 I C -0.376 175.656 176.117 -0.141 0.000 0.994 227 I CA -0.711 60.426 61.300 -0.272 0.000 1.158 227 I CB 1.621 39.467 38.000 -0.257 0.000 1.315 227 I HN 0.433 nan 8.210 nan 0.000 0.451 228 I N 4.508 124.876 120.570 -0.336 0.000 2.582 228 I HA 0.450 4.620 4.170 -0.001 0.000 0.292 228 I C -0.141 175.929 176.117 -0.080 0.000 1.066 228 I CA -0.323 60.878 61.300 -0.164 0.000 1.053 228 I CB 1.895 39.718 38.000 -0.295 0.000 1.241 228 I HN 0.510 nan 8.210 nan 0.000 0.421 234 G N -0.183 108.654 108.800 0.062 0.000 3.993 234 G HA2 0.365 4.325 3.960 -0.001 0.000 0.294 234 G HA3 0.365 4.325 3.960 -0.001 0.000 0.294 234 G C 0.198 175.132 174.900 0.057 0.000 1.043 234 G CA 0.021 45.160 45.100 0.065 0.000 0.839 234 G HN 0.515 nan 8.290 nan 0.000 0.516 238 E N 1.108 121.373 120.200 0.107 0.000 2.110 238 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 238 E C 1.587 178.257 176.600 0.117 0.000 0.988 238 E CA 1.575 58.033 56.400 0.097 0.000 0.804 238 E CB 0.210 29.954 29.700 0.072 0.000 0.745 238 E HN 0.189 nan 8.360 nan 0.000 0.458 239 V N 0.609 120.600 119.914 0.128 0.000 2.343 239 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 239 V C 2.029 178.235 176.094 0.187 0.000 1.051 239 V CA 1.786 64.167 62.300 0.135 0.000 1.036 239 V CB -0.541 31.343 31.823 0.103 0.000 0.654 239 V HN 0.335 nan 8.190 nan 0.000 0.451 240 F N 0.814 120.805 119.950 0.067 0.000 2.206 240 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 240 F C 2.356 178.267 175.800 0.186 0.000 1.090 240 F CA 1.716 59.787 58.000 0.118 0.000 1.323 240 F CB -0.101 38.940 39.000 0.067 0.000 1.028 240 F HN 0.180 nan 8.300 nan 0.000 0.492 241 E N -0.127 120.189 120.200 0.193 0.000 2.058 241 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 241 E C 2.353 178.943 176.600 -0.017 0.000 0.997 241 E CA 1.306 57.754 56.400 0.079 0.000 0.801 241 E CB -0.209 29.544 29.700 0.087 0.000 0.746 241 E HN 0.328 nan 8.360 nan 0.000 0.450 242 R N 0.014 120.517 120.500 0.005 0.000 2.073 242 R HA -0.182 4.157 4.340 -0.001 0.000 0.234 242 R C 2.244 178.451 176.300 -0.156 0.000 1.134 242 R CA 1.418 57.468 56.100 -0.084 0.000 0.952 242 R CB -0.393 29.895 30.300 -0.021 0.000 0.850 242 R HN 0.136 nan 8.270 nan 0.000 0.433 243 F N 1.429 121.285 119.950 -0.157 0.000 2.043 243 F HA -0.313 4.214 4.527 -0.001 0.000 0.297 243 F C 2.395 178.064 175.800 -0.218 0.000 1.118 243 F CA 2.564 60.515 58.000 -0.083 0.000 1.202 243 F CB -0.874 38.027 39.000 -0.166 0.000 0.965 243 F HN 0.197 nan 8.300 nan 0.000 0.482 244 T N -1.519 112.845 114.554 -0.317 0.000 2.857 244 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 244 T C 2.069 176.612 174.700 -0.261 0.000 1.048 244 T CA 1.167 63.039 62.100 -0.381 0.000 1.139 244 T CB -0.595 68.083 68.868 -0.317 0.000 0.874 244 T HN 0.335 nan 8.240 nan 0.000 0.455 245 R N 1.137 121.504 120.500 -0.222 0.000 2.096 245 R HA -0.001 4.339 4.340 -0.001 0.000 0.240 245 R C 2.977 179.122 176.300 -0.259 0.000 1.139 245 R CA 1.603 57.583 56.100 -0.200 0.000 0.952 245 R CB -1.086 29.108 30.300 -0.177 0.000 0.854 245 R HN 0.559 nan 8.270 nan 0.000 0.436 246 G N 1.077 109.627 108.800 -0.417 0.000 2.433 246 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.216 246 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.216 246 G C 1.469 176.259 174.900 -0.183 0.000 1.186 246 G CA 0.479 45.301 45.100 -0.463 0.000 0.779 246 G HN 0.114 nan 8.290 nan 0.000 0.543 247 L N 0.353 121.453 121.223 -0.205 0.000 2.012 247 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 247 L C 3.228 180.047 176.870 -0.085 0.000 1.073 247 L CA 1.690 56.424 54.840 -0.177 0.000 0.748 247 L CB -0.694 41.135 42.059 -0.383 0.000 0.891 247 L HN 0.195 nan 8.230 nan 0.000 0.431 248 T N -1.293 113.189 114.554 -0.120 0.000 2.746 248 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 248 T C 1.775 176.434 174.700 -0.068 0.000 1.039 248 T CA 1.627 63.684 62.100 -0.072 0.000 1.142 248 T CB -0.064 68.760 68.868 -0.073 0.000 0.866 248 T HN 0.245 nan 8.240 nan 0.000 0.444 249 E N 0.564 120.714 120.200 -0.085 0.000 2.112 249 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 249 E C 2.109 178.676 176.600 -0.055 0.000 0.979 249 E CA 0.477 56.836 56.400 -0.069 0.000 0.814 249 E CB -0.410 29.238 29.700 -0.086 0.000 0.762 249 E HN 0.202 nan 8.360 nan 0.000 0.460 250 V N 1.104 120.977 119.914 -0.068 0.000 2.343 250 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 250 V C 2.395 178.471 176.094 -0.030 0.000 1.051 250 V CA 2.242 64.508 62.300 -0.056 0.000 1.036 250 V CB -0.510 31.287 31.823 -0.043 0.000 0.654 250 V HN 0.401 nan 8.190 nan 0.000 0.451 251 E N 0.307 120.472 120.200 -0.058 0.000 2.077 251 E HA -0.286 4.064 4.350 -0.001 0.000 0.193 251 E C 2.319 178.775 176.600 -0.240 0.000 0.989 251 E CA 1.570 57.789 56.400 -0.302 0.000 0.800 251 E CB -0.113 29.381 29.700 -0.342 0.000 0.746 251 E HN 0.590 nan 8.360 nan 0.000 0.452 252 K N -0.109 120.214 120.400 -0.127 0.000 2.057 252 K HA -0.237 4.083 4.320 -0.001 0.000 0.207 252 K C 2.403 178.957 176.600 -0.077 0.000 1.049 252 K CA 1.583 57.811 56.287 -0.098 0.000 0.931 252 K CB -0.294 32.168 32.500 -0.063 0.000 0.714 252 K HN 0.260 nan 8.250 nan 0.000 0.440 253 H N 0.828 119.823 119.070 -0.125 0.000 2.326 253 H HA -0.070 4.486 4.556 -0.001 0.000 0.301 253 H C 2.094 177.351 175.328 -0.118 0.000 1.081 253 H CA 1.984 57.966 56.048 -0.110 0.000 1.334 253 H CB -0.060 29.637 29.762 -0.108 0.000 1.385 253 H HN 0.214 nan 8.280 nan 0.000 0.504 254 I N 0.883 121.469 120.570 0.027 0.000 2.208 254 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 254 I C 2.867 178.908 176.117 -0.127 0.000 1.097 254 I CA 1.394 62.669 61.300 -0.041 0.000 1.363 254 I CB -0.273 37.684 38.000 -0.073 0.000 1.051 254 I HN 0.194 nan 8.210 nan 0.000 0.413 255 K N 0.740 121.042 120.400 -0.164 0.000 2.097 255 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 255 K C 1.484 177.999 176.600 -0.141 0.000 1.050 255 K CA 1.759 57.954 56.287 -0.153 0.000 0.938 255 K CB -0.005 32.397 32.500 -0.163 0.000 0.718 255 K HN 0.242 nan 8.250 nan 0.000 0.442 256 D N 0.451 120.750 120.400 -0.170 0.000 2.183 256 D HA -0.078 4.561 4.640 -0.001 0.000 0.203 256 D C 1.489 177.667 176.300 -0.203 0.000 0.969 256 D CA 1.021 54.915 54.000 -0.178 0.000 0.842 256 D CB 0.164 40.849 40.800 -0.191 0.000 0.957 256 D HN 0.044 nan 8.370 nan 0.000 0.484 257 K N -0.724 119.518 120.400 -0.263 0.000 2.334 257 K HA 0.104 4.424 4.320 -0.001 0.000 0.195 257 K C 1.676 178.198 176.600 -0.129 0.000 1.045 257 K CA 0.791 56.938 56.287 -0.233 0.000 1.004 257 K CB 0.292 32.590 32.500 -0.338 0.000 0.837 257 K HN 0.262 nan 8.250 nan 0.000 0.510 258 T N -5.631 108.858 114.554 -0.109 0.000 2.966 258 T HA 0.248 4.598 4.350 -0.001 0.000 0.254 258 T C 1.422 176.082 174.700 -0.066 0.000 0.961 258 T CA 0.492 62.549 62.100 -0.073 0.000 0.915 258 T CB 0.574 69.409 68.868 -0.055 0.000 1.186 258 T HN 0.145 nan 8.240 nan 0.000 0.505 259 G N 1.921 110.674 108.800 -0.079 0.000 2.184 259 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.264 259 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.264 259 G C -0.004 174.857 174.900 -0.064 0.000 0.975 259 G CA 0.494 45.552 45.100 -0.070 0.000 0.642 259 G HN 0.727 nan 8.290 nan 0.000 0.536 260 K N 0.718 121.077 120.400 -0.067 0.000 2.090 260 K HA 0.596 4.915 4.320 -0.001 0.000 0.250 260 K C 0.547 177.090 176.600 -0.096 0.000 1.004 260 K CA -0.060 56.195 56.287 -0.053 0.000 0.919 260 K CB 0.833 33.316 32.500 -0.028 0.000 1.045 260 K HN 0.628 nan 8.250 nan 0.000 0.471 261 E N 0.310 120.472 120.200 -0.063 0.000 2.445 261 E HA 0.355 4.705 4.350 -0.001 0.000 0.273 261 E C -0.922 175.697 176.600 0.032 0.000 0.961 261 E CA -0.840 55.486 56.400 -0.123 0.000 0.807 261 E CB 0.629 30.294 29.700 -0.057 0.000 1.362 261 E HN 0.098 nan 8.360 nan 0.000 0.453 265 N N 0.198 118.821 118.700 -0.128 0.000 2.853 265 N HA 0.303 5.043 4.740 -0.001 0.000 0.258 265 N C -0.542 174.942 175.510 -0.044 0.000 1.444 265 N CA -0.722 52.293 53.050 -0.059 0.000 0.837 265 N CB 1.059 39.538 38.487 -0.014 0.000 1.489 265 N HN 0.381 nan 8.380 nan 0.000 0.529 266 D N -1.615 118.794 120.400 0.015 0.000 2.363 266 D HA -0.082 4.557 4.640 -0.001 0.000 0.220 266 D C 0.533 176.912 176.300 0.131 0.000 0.994 266 D CA 1.004 55.030 54.000 0.044 0.000 0.890 266 D CB 0.047 40.869 40.800 0.038 0.000 0.906 266 D HN 0.632 nan 8.370 nan 0.000 0.530 267 H N 0.688 119.788 119.070 0.049 0.000 2.320 267 H HA 0.155 4.711 4.556 -0.001 0.000 0.309 267 H C 1.826 177.258 175.328 0.173 0.000 1.057 267 H CA 0.985 57.107 56.048 0.124 0.000 1.374 267 H CB -0.211 29.599 29.762 0.080 0.000 1.421 267 H HN -0.049 nan 8.280 nan 0.000 0.532 268 L N -0.005 121.080 121.223 -0.231 0.000 2.567 268 L HA 0.252 4.591 4.340 -0.001 0.000 0.225 268 L C 1.450 178.041 176.870 -0.464 0.000 1.119 268 L CA 0.225 54.795 54.840 -0.449 0.000 0.871 268 L CB -0.333 41.455 42.059 -0.451 0.000 1.036 268 L HN 0.655 nan 8.230 nan 0.000 0.459 269 G N 0.787 109.413 108.800 -0.291 0.000 2.550 269 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.277 269 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.277 269 G C -0.231 174.397 174.900 -0.453 0.000 1.190 269 G CA -0.266 44.615 45.100 -0.365 0.000 0.971 269 G HN 0.027 nan 8.290 nan 0.000 0.559 270 F N 0.698 120.542 119.950 -0.178 0.000 2.456 270 F HA 0.485 5.011 4.527 -0.001 0.000 0.358 270 F C 1.092 176.770 175.800 -0.203 0.000 1.095 270 F CA -0.290 57.626 58.000 -0.140 0.000 1.216 270 F CB 1.423 40.352 39.000 -0.118 0.000 1.125 270 F HN 0.275 nan 8.300 nan 0.000 0.549 271 V N 5.917 125.836 119.914 0.008 0.000 2.406 271 V HA 0.341 4.461 4.120 -0.001 0.000 0.272 271 V C -0.056 176.015 176.094 -0.038 0.000 1.043 271 V CA -0.415 61.817 62.300 -0.113 0.000 0.915 271 V CB 0.929 32.695 31.823 -0.094 0.000 0.988 271 V HN 0.491 nan 8.190 nan 0.000 0.466 272 L N 3.483 124.689 121.223 -0.028 0.000 2.309 272 L HA 0.506 4.845 4.340 -0.001 0.000 0.261 272 L C 1.401 178.332 176.870 0.101 0.000 1.021 272 L CA 0.010 54.852 54.840 0.004 0.000 0.823 272 L CB 2.146 44.203 42.059 -0.002 0.000 1.366 272 L HN 0.600 nan 8.230 nan 0.000 0.423 273 T N -1.334 113.245 114.554 0.043 0.000 2.777 273 T HA -0.133 4.217 4.350 -0.001 0.000 0.266 273 T C 0.579 175.355 174.700 0.126 0.000 1.040 273 T CA 0.946 63.078 62.100 0.053 0.000 1.141 273 T CB -0.162 68.680 68.868 -0.043 0.000 0.868 273 T HN 0.534 nan 8.240 nan 0.000 0.444 274 C N 3.247 122.615 119.300 0.112 0.000 2.347 274 C HA 0.386 4.846 4.460 -0.001 0.000 0.353 274 C C -1.398 173.691 174.990 0.166 0.000 1.273 274 C CA -2.240 56.851 59.018 0.121 0.000 1.861 274 C CB 0.786 28.572 27.740 0.076 0.000 2.420 274 C HN 0.270 nan 8.230 nan 0.000 0.542 275 P HA -0.131 nan 4.420 nan 0.000 0.221 275 P C 1.611 178.989 177.300 0.129 0.000 1.145 275 P CA 1.776 65.045 63.100 0.281 0.000 0.795 275 P CB 0.006 31.896 31.700 0.317 0.000 0.775 276 S N -1.343 114.284 115.700 -0.121 0.000 2.442 276 S HA -0.139 4.331 4.470 -0.001 0.000 0.236 276 S C 1.441 176.130 174.600 0.148 0.000 1.007 276 S CA 1.294 59.348 58.200 -0.244 0.000 0.965 276 S CB -1.292 61.692 63.200 -0.361 0.000 0.773 276 S HN 0.251 nan 8.310 nan 0.000 0.504 277 N N 0.086 118.850 118.700 0.108 0.000 2.203 277 N HA 0.392 5.132 4.740 -0.001 0.000 0.207 277 N C -0.360 175.152 175.510 0.004 0.000 1.130 277 N CA -0.279 52.820 53.050 0.082 0.000 0.861 277 N CB 0.294 38.817 38.487 0.059 0.000 1.005 277 N HN 0.322 nan 8.380 nan 0.000 0.507 278 L N -0.057 121.134 121.223 -0.054 0.000 2.476 278 L HA 0.168 4.508 4.340 -0.001 0.000 0.264 278 L C 1.597 178.226 176.870 -0.401 0.000 1.224 278 L CA 0.598 55.286 54.840 -0.253 0.000 0.821 278 L CB 0.240 42.078 42.059 -0.368 0.000 1.101 278 L HN 0.303 nan 8.230 nan 0.000 0.488 279 G N 0.279 108.743 108.800 -0.560 0.000 3.298 279 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.260 279 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.260 279 G C 0.713 175.331 174.900 -0.470 0.000 1.681 279 G CA 0.402 44.891 45.100 -1.018 0.000 1.094 279 G HN 0.726 nan 8.290 nan 0.000 0.575 280 T N -0.471 114.019 114.554 -0.107 0.000 3.051 280 T HA 0.417 4.767 4.350 -0.001 0.000 0.255 280 T C 2.679 177.473 174.700 0.157 0.000 1.085 280 T CA 1.801 64.026 62.100 0.208 0.000 1.109 280 T CB 0.052 69.053 68.868 0.222 0.000 0.921 280 T HN 2.684 nan 8.240 nan 0.000 0.488 281 G N 1.071 109.905 108.800 0.058 0.000 2.212 281 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.267 281 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.267 281 G C 0.122 175.071 174.900 0.082 0.000 1.002 281 G CA 0.346 45.477 45.100 0.052 0.000 0.729 281 G HN 0.705 nan 8.290 nan 0.000 0.517 282 V N 0.553 120.530 119.914 0.105 0.000 2.432 282 V HA 0.507 4.627 4.120 -0.001 0.000 0.275 282 V C 0.833 176.971 176.094 0.074 0.000 1.043 282 V CA -0.480 61.881 62.300 0.102 0.000 0.925 282 V CB 1.566 33.468 31.823 0.131 0.000 0.985 282 V HN 0.399 nan 8.190 nan 0.000 0.466 283 R N 4.297 124.830 120.500 0.055 0.000 2.275 283 R HA 0.474 4.813 4.340 -0.001 0.000 0.326 283 R C -0.881 175.427 176.300 0.012 0.000 0.973 283 R CA -0.363 55.767 56.100 0.051 0.000 0.854 283 R CB 0.924 31.270 30.300 0.077 0.000 1.156 283 R HN 0.769 nan 8.270 nan 0.000 0.487 284 C N 3.563 122.868 119.300 0.008 0.000 2.273 284 C HA 0.707 5.167 4.460 -0.001 0.000 0.328 284 C C -0.576 174.428 174.990 0.022 0.000 1.275 284 C CA 0.015 59.025 59.018 -0.013 0.000 1.704 284 C CB 0.396 28.123 27.740 -0.021 0.000 2.326 284 C HN 0.858 nan 8.230 nan 0.000 0.517 285 S N 3.392 119.111 115.700 0.031 0.000 2.549 285 S HA 0.768 5.237 4.470 -0.001 0.000 0.280 285 S C -0.582 174.068 174.600 0.084 0.000 1.109 285 S CA -0.548 57.698 58.200 0.076 0.000 0.905 285 S CB 1.857 65.120 63.200 0.104 0.000 1.081 285 S HN 1.263 nan 8.310 nan 0.000 0.477 286 V N -0.144 119.850 119.914 0.133 0.000 2.960 286 V HA 0.640 4.760 4.120 -0.001 0.000 0.315 286 V C -1.026 175.249 176.094 0.302 0.000 1.087 286 V CA -0.725 61.669 62.300 0.157 0.000 0.982 286 V CB 1.600 33.505 31.823 0.136 0.000 1.039 286 V HN 0.989 nan 8.190 nan 0.000 0.437 287 H N 1.937 121.056 119.070 0.082 0.000 2.519 287 H HA 0.778 5.334 4.556 -0.001 0.000 0.316 287 H C -0.101 175.295 175.328 0.113 0.000 1.065 287 H CA -0.121 55.979 56.048 0.087 0.000 1.264 287 H CB 1.843 31.638 29.762 0.054 0.000 1.413 287 H HN 1.127 nan 8.280 nan 0.000 0.465 288 A N 3.778 126.741 122.820 0.239 0.000 2.414 288 A HA 0.362 4.681 4.320 -0.001 0.000 0.306 288 A C -0.621 177.113 177.584 0.250 0.000 1.054 288 A CA -0.920 51.259 52.037 0.237 0.000 0.724 288 A CB 1.298 20.441 19.000 0.237 0.000 1.267 288 A HN 0.699 nan 8.150 nan 0.000 0.418 289 K N 2.010 122.548 120.400 0.231 0.000 2.250 289 K HA 0.479 4.798 4.320 -0.001 0.000 0.280 289 K C -1.154 175.602 176.600 0.261 0.000 1.098 289 K CA 0.160 56.569 56.287 0.203 0.000 0.916 289 K CB 0.272 32.828 32.500 0.094 0.000 1.209 289 K HN 0.571 nan 8.250 nan 0.000 0.461 290 L N 5.460 126.833 121.223 0.250 0.000 2.678 290 L HA 0.222 4.562 4.340 -0.001 0.000 0.250 290 L C -1.709 175.178 176.870 0.028 0.000 1.455 290 L CA -1.293 53.612 54.840 0.109 0.000 0.823 290 L CB 1.037 43.064 42.059 -0.053 0.000 1.107 290 L HN 0.375 nan 8.230 nan 0.000 0.514 291 P HA -0.111 nan 4.420 nan 0.000 0.219 291 P C 0.622 177.859 177.300 -0.106 0.000 1.150 291 P CA 1.143 64.244 63.100 0.002 0.000 0.814 291 P CB 0.190 31.852 31.700 -0.063 0.000 0.787 295 K N 0.695 121.050 120.400 -0.075 0.000 2.459 295 K HA 0.048 4.368 4.320 -0.001 0.000 0.193 295 K C -0.288 176.303 176.600 -0.014 0.000 1.030 295 K CA 0.368 56.643 56.287 -0.021 0.000 1.026 295 K CB 0.237 32.723 32.500 -0.023 0.000 0.809 295 K HN 0.440 nan 8.250 nan 0.000 0.504 296 D N 1.375 121.748 120.400 -0.046 0.000 2.280 296 D HA 0.060 4.699 4.640 -0.001 0.000 0.243 296 D C 0.277 176.597 176.300 0.033 0.000 1.129 296 D CA 0.049 54.036 54.000 -0.023 0.000 0.848 296 D CB 1.230 41.989 40.800 -0.068 0.000 1.107 296 D HN -0.129 nan 8.370 nan 0.000 0.471 297 K N 2.119 122.539 120.400 0.032 0.000 2.360 297 K HA -0.097 4.222 4.320 -0.001 0.000 0.201 297 K C 1.468 178.101 176.600 0.056 0.000 1.046 297 K CA 0.936 57.250 56.287 0.045 0.000 0.940 297 K CB 0.330 32.846 32.500 0.027 0.000 0.748 297 K HN 0.294 nan 8.250 nan 0.000 0.465 298 R N -0.737 119.798 120.500 0.057 0.000 2.317 298 R HA 0.037 4.376 4.340 -0.001 0.000 0.208 298 R C 1.528 177.901 176.300 0.121 0.000 0.914 298 R CA -0.115 56.021 56.100 0.060 0.000 1.060 298 R CB -0.039 30.283 30.300 0.035 0.000 1.015 298 R HN 0.079 nan 8.270 nan 0.000 0.498 299 F N 2.876 122.791 119.950 -0.058 0.000 2.043 299 F HA -0.301 4.226 4.527 -0.001 0.000 0.297 299 F C 2.200 177.958 175.800 -0.070 0.000 1.118 299 F CA 1.759 59.708 58.000 -0.085 0.000 1.202 299 F CB -0.505 38.413 39.000 -0.136 0.000 0.965 299 F HN 0.045 nan 8.300 nan 0.000 0.482 300 E N 0.196 120.369 120.200 -0.046 0.000 2.033 300 E HA -0.320 4.029 4.350 -0.001 0.000 0.199 300 E C 2.295 178.850 176.600 -0.075 0.000 1.011 300 E CA 1.790 58.092 56.400 -0.162 0.000 0.815 300 E CB -0.532 29.099 29.700 -0.115 0.000 0.755 300 E HN 0.615 nan 8.360 nan 0.000 0.451 301 E N 0.140 120.326 120.200 -0.023 0.000 2.114 301 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 301 E C 2.252 178.853 176.600 0.002 0.000 1.008 301 E CA 1.493 57.887 56.400 -0.010 0.000 0.810 301 E CB -0.178 29.523 29.700 0.002 0.000 0.739 301 E HN 0.331 nan 8.360 nan 0.000 0.456 302 I N 0.110 120.701 120.570 0.034 0.000 2.226 302 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 302 I C 2.551 178.686 176.117 0.030 0.000 1.100 302 I CA 0.718 62.046 61.300 0.046 0.000 1.374 302 I CB -0.199 37.856 38.000 0.092 0.000 1.057 302 I HN 0.346 nan 8.210 nan 0.000 0.413 303 C N 0.207 119.512 119.300 0.008 0.000 2.432 303 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 303 C C 3.022 177.993 174.990 -0.033 0.000 1.249 303 C CA 1.629 60.630 59.018 -0.029 0.000 1.725 303 C CB -1.103 26.554 27.740 -0.138 0.000 2.028 303 C HN 0.509 nan 8.230 nan 0.000 0.477 304 T N 0.411 114.939 114.554 -0.044 0.000 2.746 304 T HA -0.106 4.244 4.350 -0.001 0.000 0.267 304 T C 1.060 175.747 174.700 -0.021 0.000 1.039 304 T CA 1.077 63.154 62.100 -0.039 0.000 1.142 304 T CB -0.131 68.710 68.868 -0.045 0.000 0.866 304 T HN 0.493 nan 8.240 nan 0.000 0.444 308 L N 0.336 121.552 121.223 -0.013 0.000 2.323 308 L HA 0.583 4.922 4.340 -0.001 0.000 0.265 308 L C 0.004 176.848 176.870 -0.043 0.000 1.012 308 L CA -0.942 53.889 54.840 -0.015 0.000 0.820 308 L CB 2.273 44.329 42.059 -0.005 0.000 1.334 308 L HN -0.041 nan 8.230 nan 0.000 0.427 309 Q N 1.814 121.589 119.800 -0.042 0.000 2.365 309 Q HA 0.482 4.822 4.340 -0.001 0.000 0.269 309 Q C -1.595 174.356 176.000 -0.082 0.000 1.061 309 Q CA -0.903 54.857 55.803 -0.071 0.000 0.816 309 Q CB 2.592 31.305 28.738 -0.042 0.000 1.325 309 Q HN 0.619 nan 8.270 nan 0.000 0.446 310 K N 1.941 122.241 120.400 -0.165 0.000 2.259 310 K HA 0.691 5.011 4.320 -0.001 0.000 0.252 310 K C -1.216 175.350 176.600 -0.056 0.000 0.936 310 K CA -0.692 55.500 56.287 -0.157 0.000 0.810 310 K CB 2.167 34.342 32.500 -0.542 0.000 1.143 310 K HN 0.468 nan 8.250 nan 0.000 0.427 311 R N 1.237 121.771 120.500 0.058 0.000 2.564 311 R HA 0.485 4.824 4.340 -0.001 0.000 0.284 311 R C -0.404 175.883 176.300 -0.022 0.000 1.031 311 R CA -0.806 55.310 56.100 0.026 0.000 0.904 311 R CB 2.336 32.624 30.300 -0.020 0.000 1.199 311 R HN 0.940 nan 8.270 nan 0.000 0.443 312 G N -0.460 108.284 108.800 -0.094 0.000 2.537 312 G HA2 0.180 4.140 3.960 -0.001 0.000 0.297 312 G HA3 0.180 4.140 3.960 -0.001 0.000 0.297 312 G C 0.940 175.665 174.900 -0.292 0.000 1.310 312 G CA -0.187 44.637 45.100 -0.459 0.000 1.027 312 G HN 0.608 nan 8.290 nan 0.000 0.505 313 T N -3.193 111.176 114.554 -0.308 0.000 3.023 313 T HA 0.060 4.409 4.350 -0.001 0.000 0.266 313 T C 1.218 175.845 174.700 -0.122 0.000 1.093 313 T CA 1.275 63.261 62.100 -0.190 0.000 1.129 313 T CB 0.134 68.900 68.868 -0.168 0.000 0.899 313 T HN 0.204 nan 8.240 nan 0.000 0.491 314 S N 0.828 116.464 115.700 -0.106 0.000 2.617 314 S HA 0.620 5.089 4.470 -0.001 0.000 0.237 314 S C 0.730 175.312 174.600 -0.030 0.000 1.142 314 S CA -0.459 57.705 58.200 -0.060 0.000 1.167 314 S CB 0.237 63.407 63.200 -0.051 0.000 1.068 314 S HN 1.049 nan 8.310 nan 0.000 0.470 319 E N 1.115 121.370 120.200 0.092 0.000 2.307 319 E HA 0.554 4.904 4.350 -0.001 0.000 0.280 319 E C -1.479 175.142 176.600 0.035 0.000 0.900 319 E CA -0.218 56.232 56.400 0.084 0.000 0.790 319 E CB 1.959 31.680 29.700 0.035 0.000 1.261 319 E HN 0.294 nan 8.360 nan 0.000 0.405 320 S N 2.701 118.403 115.700 0.003 0.000 2.585 320 S HA 0.350 4.820 4.470 -0.001 0.000 0.277 320 S C -0.148 174.378 174.600 -0.123 0.000 1.241 320 S CA -0.625 57.468 58.200 -0.177 0.000 1.041 320 S CB 0.980 63.826 63.200 -0.591 0.000 0.987 320 S HN 0.369 nan 8.310 nan 0.000 0.512 321 V N 4.637 124.476 119.914 -0.125 0.000 2.557 321 V HA 0.325 4.445 4.120 -0.001 0.000 0.301 321 V C 1.706 177.752 176.094 -0.080 0.000 1.026 321 V CA 1.399 63.649 62.300 -0.084 0.000 1.137 321 V CB -0.108 31.670 31.823 -0.076 0.000 0.917 321 V HN 1.363 nan 8.190 nan 0.000 0.484 322 G N 3.927 112.700 108.800 -0.045 0.000 2.184 322 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.264 322 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.264 322 G C 1.118 176.013 174.900 -0.008 0.000 0.975 322 G CA 0.390 45.474 45.100 -0.027 0.000 0.642 322 G HN 2.336 nan 8.290 nan 0.000 0.536 323 G N -2.128 106.669 108.800 -0.005 0.000 2.153 323 G HA2 -0.007 3.952 3.960 -0.001 0.000 0.252 323 G HA3 -0.007 3.952 3.960 -0.001 0.000 0.252 323 G C 0.362 175.330 174.900 0.114 0.000 0.994 323 G CA 0.718 45.868 45.100 0.084 0.000 0.698 323 G HN 1.699 nan 8.290 nan 0.000 0.521 324 V N 0.448 120.317 119.914 -0.074 0.000 2.432 324 V HA 0.558 4.678 4.120 -0.001 0.000 0.275 324 V C 0.079 175.940 176.094 -0.389 0.000 1.043 324 V CA -0.591 61.654 62.300 -0.091 0.000 0.925 324 V CB 0.728 32.480 31.823 -0.117 0.000 0.985 324 V HN 0.240 nan 8.190 nan 0.000 0.466 325 Y N 2.082 122.387 120.300 0.008 0.000 2.377 325 Y HA 0.380 4.930 4.550 -0.001 0.000 0.339 325 Y C 0.372 176.236 175.900 -0.060 0.000 1.011 325 Y CA -0.781 57.323 58.100 0.006 0.000 1.093 325 Y CB 1.502 40.068 38.460 0.176 0.000 1.201 325 Y HN 0.594 nan 8.280 nan 0.000 0.455 326 D N 4.054 124.424 120.400 -0.050 0.000 2.295 326 D HA 0.204 4.844 4.640 -0.001 0.000 0.248 326 D C -0.943 175.428 176.300 0.119 0.000 1.154 326 D CA 0.059 54.076 54.000 0.028 0.000 0.857 326 D CB 0.684 41.476 40.800 -0.012 0.000 1.117 326 D HN 0.337 nan 8.370 nan 0.000 0.468 327 I N 3.231 123.891 120.570 0.151 0.000 2.389 327 I HA 0.215 4.385 4.170 -0.001 0.000 0.288 327 I C 0.362 176.533 176.117 0.089 0.000 0.999 327 I CA -0.603 60.762 61.300 0.107 0.000 1.129 327 I CB 1.068 39.147 38.000 0.130 0.000 1.288 327 I HN 0.379 nan 8.210 nan 0.000 0.444 328 S N 4.298 120.032 115.700 0.056 0.000 2.697 328 S HA 0.537 5.006 4.470 -0.001 0.000 0.289 328 S C -0.709 173.910 174.600 0.033 0.000 1.149 328 S CA -1.092 57.139 58.200 0.051 0.000 0.850 328 S CB 1.769 65.005 63.200 0.060 0.000 1.151 328 S HN 0.660 nan 8.310 nan 0.000 0.491 329 N N 0.350 119.070 118.700 0.033 0.000 2.497 329 N HA 0.235 4.975 4.740 -0.001 0.000 0.268 329 N C 0.600 176.130 175.510 0.033 0.000 1.171 329 N CA -0.853 52.214 53.050 0.028 0.000 0.948 329 N CB 0.463 38.968 38.487 0.030 0.000 1.069 329 N HN 0.375 nan 8.380 nan 0.000 0.460 330 L N 0.872 122.106 121.223 0.020 0.000 2.093 330 L HA 0.034 4.373 4.340 -0.001 0.000 0.208 330 L C -0.010 176.885 176.870 0.043 0.000 1.085 330 L CA 1.562 56.411 54.840 0.014 0.000 0.755 330 L CB -0.705 41.346 42.059 -0.013 0.000 0.904 330 L HN 0.726 nan 8.230 nan 0.000 0.435 331 D N -1.671 118.762 120.400 0.055 0.000 2.175 331 D HA 0.305 4.945 4.640 -0.001 0.000 0.248 331 D C 0.825 177.184 176.300 0.098 0.000 1.047 331 D CA -0.195 53.857 54.000 0.085 0.000 0.883 331 D CB 1.584 42.426 40.800 0.070 0.000 1.180 331 D HN 0.005 nan 8.370 nan 0.000 0.438 332 R N 0.306 120.875 120.500 0.114 0.000 2.470 332 R HA 0.310 4.650 4.340 -0.001 0.000 0.210 332 R C 0.052 176.300 176.300 -0.087 0.000 0.873 332 R CA -0.185 55.945 56.100 0.050 0.000 1.015 332 R CB 0.952 31.302 30.300 0.085 0.000 1.348 332 R HN 0.254 nan 8.270 nan 0.000 0.650 333 L N 0.571 121.648 121.223 -0.243 0.000 2.322 333 L HA 0.417 4.756 4.340 -0.001 0.000 0.281 333 L C 0.106 176.861 176.870 -0.192 0.000 1.014 333 L CA 0.131 54.654 54.840 -0.528 0.000 0.815 333 L CB 1.794 43.125 42.059 -1.213 0.000 1.247 333 L HN 0.576 nan 8.230 nan 0.000 0.421 334 G N 2.326 111.244 108.800 0.197 0.000 2.157 334 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.239 334 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.239 334 G C -0.075 174.914 174.900 0.148 0.000 0.982 334 G CA 0.282 45.557 45.100 0.292 0.000 0.650 334 G HN 0.906 nan 8.290 nan 0.000 0.527 335 S N -1.141 114.625 115.700 0.110 0.000 2.607 335 S HA 0.859 5.329 4.470 -0.001 0.000 0.273 335 S C -0.195 174.432 174.600 0.044 0.000 1.148 335 S CA 0.425 58.652 58.200 0.045 0.000 0.833 335 S CB 1.938 65.174 63.200 0.059 0.000 1.130 335 S HN 1.786 nan 8.310 nan 0.000 0.470 336 S N 0.253 115.958 115.700 0.009 0.000 2.707 336 S HA 0.475 4.945 4.470 -0.001 0.000 0.276 336 S C 0.678 175.337 174.600 0.097 0.000 1.179 336 S CA -0.387 57.834 58.200 0.034 0.000 0.992 336 S CB 0.568 63.769 63.200 0.002 0.000 1.030 336 S HN 0.742 nan 8.310 nan 0.000 0.554 337 E N 0.522 120.822 120.200 0.167 0.000 2.085 337 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 337 E C 1.949 178.550 176.600 0.002 0.000 0.994 337 E CA 1.405 57.914 56.400 0.181 0.000 0.801 337 E CB -0.771 29.174 29.700 0.407 0.000 0.743 337 E HN 0.459 nan 8.360 nan 0.000 0.453 338 V N 1.031 120.931 119.914 -0.024 0.000 2.287 338 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 338 V C 2.045 178.069 176.094 -0.117 0.000 1.053 338 V CA 2.169 64.380 62.300 -0.149 0.000 1.027 338 V CB -0.456 31.332 31.823 -0.058 0.000 0.646 338 V HN 0.281 nan 8.190 nan 0.000 0.447 339 E N -0.453 119.720 120.200 -0.046 0.000 2.077 339 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 339 E C 2.330 178.912 176.600 -0.031 0.000 0.989 339 E CA 1.507 57.889 56.400 -0.030 0.000 0.800 339 E CB -0.178 29.520 29.700 -0.004 0.000 0.746 339 E HN 0.689 nan 8.360 nan 0.000 0.452 340 Q N 0.181 119.972 119.800 -0.015 0.000 2.061 340 Q HA -0.167 4.173 4.340 -0.001 0.000 0.204 340 Q C 2.372 178.346 176.000 -0.044 0.000 0.984 340 Q CA 1.607 57.406 55.803 -0.008 0.000 0.846 340 Q CB -0.147 28.611 28.738 0.033 0.000 0.902 340 Q HN 0.148 nan 8.270 nan 0.000 0.421 341 V N 1.575 121.423 119.914 -0.110 0.000 2.358 341 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 341 V C 1.763 177.788 176.094 -0.116 0.000 1.047 341 V CA 1.718 63.928 62.300 -0.151 0.000 1.035 341 V CB -0.571 31.034 31.823 -0.363 0.000 0.658 341 V HN 0.380 nan 8.190 nan 0.000 0.452 342 N N -0.529 118.097 118.700 -0.124 0.000 2.223 342 N HA -0.180 4.560 4.740 -0.001 0.000 0.185 342 N C 1.867 177.352 175.510 -0.043 0.000 1.016 342 N CA 1.657 54.659 53.050 -0.080 0.000 0.863 342 N CB -0.812 37.629 38.487 -0.077 0.000 0.983 342 N HN 0.594 nan 8.380 nan 0.000 0.429 343 C N 0.138 119.418 119.300 -0.034 0.000 2.432 343 C HA -0.018 4.441 4.460 -0.001 0.000 0.277 343 C C 2.665 177.651 174.990 -0.007 0.000 1.249 343 C CA 0.558 59.568 59.018 -0.014 0.000 1.725 343 C CB -0.962 26.774 27.740 -0.006 0.000 2.028 343 C HN 0.214 nan 8.230 nan 0.000 0.477 344 V N 1.276 121.185 119.914 -0.009 0.000 2.295 344 V HA -0.216 3.903 4.120 -0.001 0.000 0.246 344 V C 2.333 178.432 176.094 0.008 0.000 1.049 344 V CA 2.502 64.805 62.300 0.006 0.000 1.024 344 V CB -0.636 31.191 31.823 0.007 0.000 0.648 344 V HN 0.579 nan 8.190 nan 0.000 0.447 345 I N -0.392 120.175 120.570 -0.006 0.000 2.142 345 I HA -0.277 3.893 4.170 -0.001 0.000 0.240 345 I C 2.591 178.709 176.117 0.002 0.000 1.078 345 I CA 1.800 63.100 61.300 -0.001 0.000 1.343 345 I CB -0.423 37.569 38.000 -0.015 0.000 1.046 345 I HN 0.270 nan 8.210 nan 0.000 0.405 346 K N 0.610 121.007 120.400 -0.005 0.000 2.057 346 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 346 K C 2.150 178.751 176.600 0.001 0.000 1.049 346 K CA 1.465 57.750 56.287 -0.004 0.000 0.931 346 K CB -0.471 32.024 32.500 -0.007 0.000 0.714 346 K HN 0.444 nan 8.250 nan 0.000 0.440 347 G N 0.786 109.590 108.800 0.007 0.000 2.408 347 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 347 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 347 G C 1.544 176.458 174.900 0.024 0.000 1.150 347 G CA 0.490 45.599 45.100 0.015 0.000 0.776 347 G HN 0.085 nan 8.290 nan 0.000 0.542 348 V N 0.511 120.443 119.914 0.030 0.000 2.515 348 V HA -0.116 4.004 4.120 -0.001 0.000 0.250 348 V C 2.700 178.799 176.094 0.009 0.000 1.058 348 V CA 1.920 64.243 62.300 0.038 0.000 1.064 348 V CB -0.327 31.530 31.823 0.058 0.000 0.675 348 V HN 0.320 nan 8.190 nan 0.000 0.461 349 K N -0.269 120.131 120.400 -0.001 0.000 2.097 349 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 349 K C 2.062 178.637 176.600 -0.041 0.000 1.050 349 K CA 1.186 57.461 56.287 -0.021 0.000 0.938 349 K CB -0.218 32.274 32.500 -0.013 0.000 0.718 349 K HN 0.336 nan 8.250 nan 0.000 0.442 350 V N 1.764 121.662 119.914 -0.027 0.000 2.358 350 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 350 V C 2.165 178.228 176.094 -0.052 0.000 1.047 350 V CA 1.446 63.725 62.300 -0.035 0.000 1.035 350 V CB -0.414 31.398 31.823 -0.018 0.000 0.658 350 V HN 0.269 nan 8.190 nan 0.000 0.452 351 L N -0.432 120.773 121.223 -0.031 0.000 2.013 351 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 351 L C 2.406 179.199 176.870 -0.128 0.000 1.073 351 L CA 1.919 56.730 54.840 -0.048 0.000 0.753 351 L CB -0.665 41.410 42.059 0.025 0.000 0.890 351 L HN 0.260 nan 8.230 nan 0.000 0.432 352 I N -0.673 119.802 120.570 -0.158 0.000 2.208 352 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 352 I C 1.410 177.330 176.117 -0.329 0.000 1.097 352 I CA 0.782 61.877 61.300 -0.341 0.000 1.363 352 I CB -0.305 37.495 38.000 -0.334 0.000 1.051 352 I HN 0.296 nan 8.210 nan 0.000 0.413 356 K N 1.207 121.483 120.400 -0.207 0.000 2.097 356 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 356 K C 1.709 178.231 176.600 -0.131 0.000 1.049 356 K CA 1.290 57.495 56.287 -0.138 0.000 0.933 356 K CB 0.014 32.433 32.500 -0.134 0.000 0.717 356 K HN -0.017 nan 8.250 nan 0.000 0.442 357 K N 0.926 121.244 120.400 -0.136 0.000 2.097 357 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 357 K C 2.122 178.622 176.600 -0.165 0.000 1.049 357 K CA 1.074 57.288 56.287 -0.122 0.000 0.933 357 K CB -0.182 32.258 32.500 -0.099 0.000 0.717 357 K HN 0.193 nan 8.250 nan 0.000 0.442 358 L N 0.778 121.863 121.223 -0.230 0.000 2.156 358 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 358 L C 2.208 178.715 176.870 -0.605 0.000 1.095 358 L CA 0.914 55.556 54.840 -0.329 0.000 0.770 358 L CB -0.372 41.508 42.059 -0.297 0.000 0.914 358 L HN 0.208 nan 8.230 nan 0.000 0.439 359 E N 0.700 120.517 120.200 -0.638 0.000 2.070 359 E HA -0.256 4.094 4.350 -0.001 0.000 0.197 359 E C 1.678 178.153 176.600 -0.208 0.000 1.004 359 E CA 1.399 57.513 56.400 -0.477 0.000 0.805 359 E CB -0.026 29.586 29.700 -0.146 0.000 0.744 359 E HN 0.438 nan 8.360 nan 0.000 0.451 360 K N -0.549 119.762 120.400 -0.149 0.000 2.505 360 K HA 0.089 4.408 4.320 -0.001 0.000 0.192 360 K C 0.818 177.374 176.600 -0.072 0.000 1.025 360 K CA 0.428 56.667 56.287 -0.079 0.000 1.086 360 K CB 0.611 33.075 32.500 -0.060 0.000 0.840 360 K HN 0.247 nan 8.250 nan 0.000 0.514 361 G N 2.126 110.866 108.800 -0.100 0.000 2.179 361 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.257 361 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.257 361 G C -0.329 174.537 174.900 -0.056 0.000 1.010 361 G CA 0.282 45.343 45.100 -0.065 0.000 0.736 361 G HN 0.419 nan 8.290 nan 0.000 0.513 362 E N -0.162 119.996 120.200 -0.071 0.000 2.280 362 E HA 0.573 4.923 4.350 -0.001 0.000 0.261 362 E C 0.513 177.079 176.600 -0.057 0.000 1.088 362 E CA -0.148 56.218 56.400 -0.057 0.000 0.915 362 E CB 1.042 30.709 29.700 -0.055 0.000 1.141 362 E HN 0.157 nan 8.360 nan 0.000 0.433 363 S N 0.529 116.202 115.700 -0.044 0.000 2.580 363 S HA 0.160 4.629 4.470 -0.001 0.000 0.274 363 S C 0.679 175.251 174.600 -0.047 0.000 1.329 363 S CA -0.466 57.710 58.200 -0.040 0.000 1.036 363 S CB 0.223 63.405 63.200 -0.030 0.000 0.919 363 S HN 0.527 nan 8.310 nan 0.000 0.515 364 I N 0.313 120.855 120.570 -0.047 0.000 4.025 364 I HA 0.423 4.593 4.170 -0.001 0.000 0.336 364 I C 0.305 176.402 176.117 -0.034 0.000 1.390 364 I CA -0.233 61.039 61.300 -0.047 0.000 1.099 364 I CB 0.178 38.143 38.000 -0.059 0.000 1.049 364 I HN 0.339 nan 8.210 nan 0.000 0.394 365 D N 1.780 122.163 120.400 -0.028 0.000 2.264 365 D HA -0.166 4.474 4.640 -0.001 0.000 0.208 365 D C 1.455 177.744 176.300 -0.018 0.000 0.966 365 D CA 1.250 55.238 54.000 -0.020 0.000 0.864 365 D CB 0.048 40.837 40.800 -0.017 0.000 0.933 365 D HN 0.460 nan 8.370 nan 0.000 0.499 366 D N -0.467 119.921 120.400 -0.020 0.000 2.277 366 D HA 0.029 4.668 4.640 -0.001 0.000 0.208 366 D C 1.866 178.155 176.300 -0.018 0.000 0.962 366 D CA 0.315 54.304 54.000 -0.018 0.000 0.865 366 D CB 0.187 40.976 40.800 -0.018 0.000 0.939 366 D HN 0.131 nan 8.370 nan 0.000 0.510 367 L N -0.257 120.952 121.223 -0.023 0.000 2.446 367 L HA 0.132 4.472 4.340 -0.001 0.000 0.219 367 L C 0.390 177.250 176.870 -0.017 0.000 1.116 367 L CA -0.090 54.736 54.840 -0.023 0.000 0.844 367 L CB 0.220 42.259 42.059 -0.034 0.000 0.970 367 L HN -0.155 nan 8.230 nan 0.000 0.457 368 V N 3.197 123.102 119.914 -0.014 0.000 2.485 368 V HA 0.056 4.176 4.120 -0.001 0.000 0.287 368 V C -1.525 174.567 176.094 -0.004 0.000 1.022 368 V CA -1.220 61.076 62.300 -0.007 0.000 1.067 368 V CB 0.133 31.953 31.823 -0.005 0.000 0.967 368 V HN 0.127 nan 8.190 nan 0.000 0.479 369 P HA 0.047 nan 4.420 nan 0.000 0.264 369 P C -0.047 177.254 177.300 0.000 0.000 1.183 369 P CA -0.285 62.815 63.100 0.000 0.000 0.763 369 P CB 0.644 32.346 31.700 0.003 0.000 0.807 370 K N 0.000 120.400 120.400 -0.001 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 370 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 370 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543