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 2bwp_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAKAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLLWA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.003 176.300 -0.496 0.000 1.140 1 M CA 0.000 55.044 55.300 -0.426 0.000 0.988 1 M CB 0.000 32.184 32.600 -0.694 0.000 1.302 2 D N 3.187 123.382 120.400 -0.341 0.000 2.428 2 D HA 0.263 4.907 4.640 0.005 0.000 0.221 2 D C -0.083 176.095 176.300 -0.204 0.000 1.123 2 D CA 0.242 54.122 54.000 -0.201 0.000 0.869 2 D CB 0.393 41.138 40.800 -0.091 0.000 1.032 2 D HN 0.627 nan 8.370 nan 0.000 0.506 3 Y N 2.418 122.723 120.300 0.008 0.000 2.220 3 Y HA -0.060 4.493 4.550 0.005 0.000 0.291 3 Y C 2.190 178.097 175.900 0.011 0.000 1.129 3 Y CA 0.823 58.928 58.100 0.009 0.000 1.161 3 Y CB -0.343 38.122 38.460 0.009 0.000 0.997 3 Y HN 0.438 nan 8.280 nan 0.000 0.522 4 N N 0.064 118.862 118.700 0.163 0.000 2.104 4 N HA -0.216 4.527 4.740 0.005 0.000 0.190 4 N C 1.777 177.323 175.510 0.059 0.000 1.024 4 N CA 1.099 54.206 53.050 0.095 0.000 0.853 4 N CB -0.338 38.193 38.487 0.073 0.000 1.008 4 N HN 0.160 nan 8.380 nan 0.000 0.424 5 L N 1.449 122.693 121.223 0.035 0.000 2.013 5 L HA -0.178 4.165 4.340 0.005 0.000 0.212 5 L C 2.168 179.051 176.870 0.022 0.000 1.073 5 L CA 1.708 56.557 54.840 0.016 0.000 0.753 5 L CB -0.728 41.326 42.059 -0.008 0.000 0.890 5 L HN 0.098 nan 8.230 nan 0.000 0.432 6 A N -0.712 122.124 122.820 0.027 0.000 1.930 6 A HA -0.125 4.198 4.320 0.005 0.000 0.217 6 A C 2.251 179.866 177.584 0.052 0.000 1.175 6 A CA 1.853 53.911 52.037 0.035 0.000 0.627 6 A CB -0.846 18.179 19.000 0.041 0.000 0.815 6 A HN 0.527 nan 8.150 nan 0.000 0.443 7 L N -0.518 120.745 121.223 0.066 0.000 2.056 7 L HA -0.182 4.161 4.340 0.005 0.000 0.207 7 L C 2.072 178.977 176.870 0.057 0.000 1.078 7 L CA 1.342 56.221 54.840 0.065 0.000 0.749 7 L CB -0.691 41.409 42.059 0.069 0.000 0.901 7 L HN 0.271 nan 8.230 nan 0.000 0.433 8 D N 0.370 120.799 120.400 0.049 0.000 2.123 8 D HA -0.183 4.461 4.640 0.005 0.000 0.196 8 D C 2.200 178.527 176.300 0.046 0.000 0.992 8 D CA 1.288 55.314 54.000 0.044 0.000 0.833 8 D CB -0.025 40.794 40.800 0.031 0.000 0.954 8 D HN 0.304 nan 8.370 nan 0.000 0.455 9 K N 0.479 120.902 120.400 0.039 0.000 2.031 9 K HA 0.037 4.361 4.320 0.005 0.000 0.205 9 K C 2.210 178.837 176.600 0.044 0.000 1.049 9 K CA 0.894 57.203 56.287 0.036 0.000 0.939 9 K CB -0.097 32.418 32.500 0.026 0.000 0.717 9 K HN 0.004 nan 8.250 nan 0.000 0.438 10 A N 1.781 124.629 122.820 0.047 0.000 1.884 10 A HA -0.227 4.096 4.320 0.005 0.000 0.219 10 A C 2.158 179.778 177.584 0.059 0.000 1.197 10 A CA 1.724 53.792 52.037 0.051 0.000 0.637 10 A CB -0.773 18.259 19.000 0.053 0.000 0.827 10 A HN 0.210 nan 8.150 nan 0.000 0.450 11 I N -1.309 119.302 120.570 0.069 0.000 2.286 11 I HA -0.214 3.959 4.170 0.005 0.000 0.245 11 I C 2.712 178.873 176.117 0.073 0.000 1.104 11 I CA 1.522 62.871 61.300 0.082 0.000 1.397 11 I CB -0.277 37.786 38.000 0.104 0.000 1.072 11 I HN 0.380 nan 8.210 nan 0.000 0.417 12 Q N 1.777 121.637 119.800 0.100 0.000 2.096 12 Q HA -0.258 4.085 4.340 0.005 0.000 0.204 12 Q C 2.092 178.151 176.000 0.098 0.000 0.982 12 Q CA 1.805 57.684 55.803 0.127 0.000 0.850 12 Q CB -0.324 28.457 28.738 0.072 0.000 0.901 12 Q HN 0.314 nan 8.270 nan 0.000 0.422 13 K N -0.415 120.023 120.400 0.063 0.000 2.152 13 K HA -0.143 4.180 4.320 0.005 0.000 0.206 13 K C 1.936 178.567 176.600 0.052 0.000 1.048 13 K CA 1.279 57.597 56.287 0.052 0.000 0.933 13 K CB -0.169 32.357 32.500 0.043 0.000 0.721 13 K HN 0.321 nan 8.250 nan 0.000 0.447 14 L N 0.112 121.356 121.223 0.036 0.000 2.056 14 L HA -0.195 4.148 4.340 0.005 0.000 0.207 14 L C 2.594 179.466 176.870 0.004 0.000 1.078 14 L CA 1.069 55.924 54.840 0.025 0.000 0.749 14 L CB -0.701 41.382 42.059 0.041 0.000 0.901 14 L HN 0.297 nan 8.230 nan 0.000 0.433 15 H N -0.012 119.106 119.070 0.078 0.000 2.353 15 H HA -0.136 4.423 4.556 0.005 0.000 0.300 15 H C 1.762 177.107 175.328 0.028 0.000 1.090 15 H CA 1.516 57.576 56.048 0.021 0.000 1.327 15 H CB -0.174 29.540 29.762 -0.080 0.000 1.383 15 H HN 0.371 nan 8.280 nan 0.000 0.508 16 D N 0.782 121.263 120.400 0.134 0.000 2.219 16 D HA -0.093 4.550 4.640 0.005 0.000 0.205 16 D C 1.517 177.853 176.300 0.059 0.000 0.970 16 D CA 0.739 54.786 54.000 0.078 0.000 0.851 16 D CB -0.099 40.733 40.800 0.052 0.000 0.943 16 D HN 0.570 nan 8.370 nan 0.000 0.488 17 E N -0.334 119.901 120.200 0.060 0.000 2.489 17 E HA 0.179 4.533 4.350 0.005 0.000 0.193 17 E C 1.180 177.819 176.600 0.065 0.000 1.057 17 E CA 0.224 56.651 56.400 0.045 0.000 0.866 17 E CB 0.413 30.132 29.700 0.032 0.000 0.916 17 E HN 0.209 nan 8.360 nan 0.000 0.500 18 G N 2.828 111.683 108.800 0.091 0.000 2.168 18 G HA2 -0.367 3.596 3.960 0.005 0.000 0.257 18 G HA3 -0.367 3.596 3.960 0.005 0.000 0.257 18 G C 0.838 175.806 174.900 0.114 0.000 0.997 18 G CA 0.829 45.994 45.100 0.109 0.000 0.708 18 G HN 0.436 nan 8.290 nan 0.000 0.520 19 R N -1.054 119.512 120.500 0.109 0.000 2.546 19 R HA 0.381 4.725 4.340 0.005 0.000 0.320 19 R C 0.577 176.916 176.300 0.065 0.000 1.021 19 R CA -0.653 55.507 56.100 0.100 0.000 1.088 19 R CB 0.201 30.580 30.300 0.131 0.000 1.278 19 R HN 0.354 nan 8.270 nan 0.000 0.557 20 Y N 2.696 122.952 120.300 -0.074 0.000 2.544 20 Y HA 0.126 4.679 4.550 0.005 0.000 0.330 20 Y C -0.244 175.606 175.900 -0.084 0.000 1.136 20 Y CA -0.206 57.794 58.100 -0.167 0.000 1.417 20 Y CB 0.576 38.795 38.460 -0.402 0.000 1.229 20 Y HN 0.027 nan 8.280 nan 0.000 0.532 21 R N 4.273 124.423 120.500 -0.584 0.000 2.265 21 R HA 0.326 4.669 4.340 0.005 0.000 0.319 21 R C -0.671 175.323 176.300 -0.511 0.000 1.006 21 R CA -0.584 55.303 56.100 -0.356 0.000 0.880 21 R CB 0.986 31.168 30.300 -0.196 0.000 1.077 21 R HN 0.598 nan 8.270 nan 0.000 0.454 22 T N 4.406 118.873 114.554 -0.146 0.000 2.744 22 T HA 0.323 4.677 4.350 0.005 0.000 0.291 22 T C -0.231 174.538 174.700 0.114 0.000 0.957 22 T CA -0.400 61.659 62.100 -0.068 0.000 1.002 22 T CB 0.251 69.178 68.868 0.098 0.000 0.919 22 T HN 0.154 nan 8.240 nan 0.000 0.468 23 F N 2.760 122.720 119.950 0.017 0.000 2.389 23 F HA 0.410 4.940 4.527 0.005 0.000 0.337 23 F C 0.642 176.470 175.800 0.045 0.000 1.112 23 F CA -1.878 56.137 58.000 0.025 0.000 1.192 23 F CB 0.296 39.302 39.000 0.010 0.000 1.185 23 F HN 0.271 nan 8.300 nan 0.000 0.552 24 I N 2.388 123.085 120.570 0.211 0.000 2.354 24 I HA 0.123 4.296 4.170 0.005 0.000 0.292 24 I C -0.040 176.103 176.117 0.043 0.000 0.989 24 I CA -0.708 60.621 61.300 0.049 0.000 1.188 24 I CB 1.156 38.943 38.000 -0.355 0.000 1.342 24 I HN 0.435 nan 8.210 nan 0.000 0.457 25 D N 8.339 128.839 120.400 0.166 0.000 2.347 25 D HA 0.400 5.044 4.640 0.005 0.000 0.235 25 D C -0.474 175.901 176.300 0.126 0.000 1.149 25 D CA -0.172 53.898 54.000 0.116 0.000 0.850 25 D CB 0.924 41.785 40.800 0.102 0.000 1.061 25 D HN 0.539 nan 8.370 nan 0.000 0.487 26 I N -0.341 120.251 120.570 0.037 0.000 3.002 26 I HA 0.611 4.784 4.170 0.005 0.000 0.310 26 I C -1.140 174.992 176.117 0.026 0.000 1.087 26 I CA -0.869 60.451 61.300 0.033 0.000 1.017 26 I CB 2.546 40.515 38.000 -0.051 0.000 1.226 26 I HN 0.093 nan 8.210 nan 0.000 0.443 27 E N 3.413 123.636 120.200 0.038 0.000 2.316 27 E HA 0.372 4.725 4.350 0.005 0.000 0.254 27 E C -1.327 175.308 176.600 0.059 0.000 0.902 27 E CA -0.752 55.672 56.400 0.040 0.000 0.801 27 E CB 1.865 31.588 29.700 0.039 0.000 1.270 27 E HN 0.483 nan 8.360 nan 0.000 0.414 28 R N 1.950 122.483 120.500 0.055 0.000 2.537 28 R HA 0.053 4.396 4.340 0.005 0.000 0.280 28 R C 0.168 176.619 176.300 0.252 0.000 1.058 28 R CA 0.159 56.316 56.100 0.095 0.000 1.057 28 R CB 0.699 30.955 30.300 -0.072 0.000 0.973 28 R HN 0.510 nan 8.270 nan 0.000 0.438 29 E N 3.586 123.953 120.200 0.278 0.000 1.996 29 E HA -0.024 4.330 4.350 0.005 0.000 0.280 29 E C -0.305 176.389 176.600 0.158 0.000 1.092 29 E CA -0.395 56.119 56.400 0.191 0.000 0.862 29 E CB 0.575 30.342 29.700 0.112 0.000 1.066 29 E HN 0.165 nan 8.360 nan 0.000 0.396 30 K N 2.505 122.938 120.400 0.054 0.000 2.511 30 K HA -0.078 4.246 4.320 0.005 0.000 0.280 30 K C 0.681 177.097 176.600 -0.307 0.000 1.008 30 K CA 1.433 57.557 56.287 -0.271 0.000 1.050 30 K CB 0.405 32.825 32.500 -0.132 0.000 0.889 30 K HN 0.825 nan 8.250 nan 0.000 0.484 31 G N 2.565 111.060 108.800 -0.510 0.000 2.199 31 G HA2 -0.281 3.682 3.960 0.005 0.000 0.254 31 G HA3 -0.281 3.682 3.960 0.005 0.000 0.254 31 G C 0.391 175.163 174.900 -0.213 0.000 0.982 31 G CA 0.476 45.389 45.100 -0.312 0.000 0.632 31 G HN 0.905 nan 8.290 nan 0.000 0.529 32 A N -0.424 122.291 122.820 -0.174 0.000 2.630 32 A HA 0.697 5.020 4.320 0.005 0.000 0.287 32 A C 0.420 178.070 177.584 0.111 0.000 1.040 32 A CA -0.336 51.686 52.037 -0.026 0.000 0.971 32 A CB 0.267 19.272 19.000 0.008 0.000 1.241 32 A HN 0.516 nan 8.150 nan 0.000 0.558 33 F N 1.059 120.965 119.950 -0.073 0.000 2.642 33 F HA 0.131 4.661 4.527 0.005 0.000 0.371 33 F C -1.094 174.598 175.800 -0.180 0.000 1.120 33 F CA -0.823 57.109 58.000 -0.113 0.000 1.331 33 F CB 0.128 39.064 39.000 -0.107 0.000 1.044 33 F HN 0.175 nan 8.300 nan 0.000 0.594 34 P HA -0.031 nan 4.420 nan 0.000 0.256 34 P C 0.200 177.455 177.300 -0.075 0.000 1.384 34 P CA 0.015 62.995 63.100 -0.200 0.000 0.879 34 P CB 0.216 31.579 31.700 -0.561 0.000 1.403 35 K N 1.303 121.722 120.400 0.032 0.000 2.436 35 K HA 0.392 4.715 4.320 0.005 0.000 0.275 35 K C -0.318 176.335 176.600 0.089 0.000 0.999 35 K CA 0.148 56.474 56.287 0.066 0.000 0.980 35 K CB 0.390 32.935 32.500 0.076 0.000 0.919 35 K HN 0.065 nan 8.250 nan 0.000 0.484 36 A N 3.368 126.238 122.820 0.083 0.000 2.587 36 A HA 0.247 4.570 4.320 0.005 0.000 0.293 36 A C -1.459 176.187 177.584 0.104 0.000 1.087 36 A CA -0.715 51.373 52.037 0.085 0.000 0.692 36 A CB 1.495 20.527 19.000 0.053 0.000 1.291 36 A HN 0.738 nan 8.150 nan 0.000 0.407 37 Q N 0.645 120.502 119.800 0.095 0.000 2.279 37 Q HA 0.347 4.690 4.340 0.005 0.000 0.256 37 Q C -1.351 174.739 176.000 0.150 0.000 0.937 37 Q CA -0.398 55.466 55.803 0.102 0.000 0.933 37 Q CB 0.822 29.596 28.738 0.059 0.000 1.189 37 Q HN 0.687 nan 8.270 nan 0.000 0.417 38 W N 6.112 127.392 121.300 -0.033 0.000 2.335 38 W HA 0.303 4.966 4.660 0.005 0.000 0.307 38 W C -1.025 175.466 176.519 -0.046 0.000 1.117 38 W CA -1.009 56.296 57.345 -0.067 0.000 1.228 38 W CB 0.723 30.135 29.460 -0.080 0.000 1.240 38 W HN 0.526 nan 8.180 nan 0.000 0.468 39 N N 6.964 125.586 118.700 -0.129 0.000 2.555 39 N HA 0.136 4.879 4.740 0.005 0.000 0.244 39 N C 0.106 175.289 175.510 -0.545 0.000 1.114 39 N CA -0.152 52.730 53.050 -0.281 0.000 0.963 39 N CB 0.431 38.860 38.487 -0.097 0.000 1.276 39 N HN 0.353 nan 8.380 nan 0.000 0.510 40 R N 1.659 121.596 120.500 -0.938 0.000 2.679 40 R HA 0.025 4.368 4.340 0.005 0.000 0.268 40 R C -1.148 174.934 176.300 -0.364 0.000 1.044 40 R CA -1.044 54.469 56.100 -0.978 0.000 1.105 40 R CB 0.423 30.136 30.300 -0.977 0.000 0.989 40 R HN 0.277 nan 8.270 nan 0.000 0.447 41 P HA -0.155 nan 4.420 nan 0.000 0.223 41 P C 0.169 177.425 177.300 -0.073 0.000 1.144 41 P CA 1.197 64.267 63.100 -0.049 0.000 0.783 41 P CB 0.115 31.836 31.700 0.035 0.000 0.771 42 D N -2.416 117.912 120.400 -0.120 0.000 2.339 42 D HA 0.118 4.761 4.640 0.005 0.000 0.217 42 D C 1.436 177.672 176.300 -0.105 0.000 1.050 42 D CA 0.554 54.497 54.000 -0.095 0.000 0.856 42 D CB -0.675 40.073 40.800 -0.086 0.000 0.922 42 D HN 0.207 nan 8.370 nan 0.000 0.518 43 G N -0.807 107.911 108.800 -0.137 0.000 2.176 43 G HA2 -0.133 3.830 3.960 0.005 0.000 0.232 43 G HA3 -0.133 3.830 3.960 0.005 0.000 0.232 43 G C 0.631 175.446 174.900 -0.142 0.000 0.986 43 G CA -0.059 44.969 45.100 -0.119 0.000 0.643 43 G HN 0.773 nan 8.290 nan 0.000 0.522 44 G N -0.270 108.415 108.800 -0.192 0.000 2.562 44 G HA2 0.564 4.527 3.960 0.005 0.000 0.275 44 G HA3 0.564 4.527 3.960 0.005 0.000 0.275 44 G C -0.339 174.415 174.900 -0.243 0.000 1.196 44 G CA -0.358 44.627 45.100 -0.191 0.000 0.908 44 G HN 0.248 nan 8.290 nan 0.000 0.524 45 K N 0.294 120.591 120.400 -0.172 0.000 2.345 45 K HA 0.422 4.745 4.320 0.005 0.000 0.255 45 K C -0.728 175.819 176.600 -0.088 0.000 0.934 45 K CA -0.613 55.591 56.287 -0.138 0.000 0.801 45 K CB 2.354 34.811 32.500 -0.070 0.000 1.137 45 K HN 0.700 nan 8.250 nan 0.000 0.424 46 Q N 2.028 121.807 119.800 -0.034 0.000 2.289 46 Q HA 0.219 4.562 4.340 0.005 0.000 0.270 46 Q C -1.318 174.776 176.000 0.158 0.000 1.038 46 Q CA -0.564 55.286 55.803 0.078 0.000 0.812 46 Q CB 1.685 30.508 28.738 0.142 0.000 1.300 46 Q HN 0.443 nan 8.270 nan 0.000 0.427 47 D N 4.621 125.098 120.400 0.129 0.000 2.390 47 D HA 0.299 4.942 4.640 0.005 0.000 0.249 47 D C 0.102 176.505 176.300 0.173 0.000 1.144 47 D CA 0.511 54.591 54.000 0.133 0.000 0.880 47 D CB 0.661 41.520 40.800 0.099 0.000 1.182 47 D HN 0.548 nan 8.370 nan 0.000 0.451 48 I N -2.085 118.589 120.570 0.173 0.000 3.145 48 I HA 0.487 4.660 4.170 0.005 0.000 0.313 48 I C -0.453 175.758 176.117 0.156 0.000 1.122 48 I CA -0.837 60.571 61.300 0.181 0.000 0.987 48 I CB 2.320 40.424 38.000 0.174 0.000 1.236 48 I HN -0.080 nan 8.210 nan 0.000 0.453 49 T N 2.480 117.150 114.554 0.193 0.000 2.770 49 T HA 0.448 4.801 4.350 0.005 0.000 0.283 49 T C -0.324 174.476 174.700 0.166 0.000 0.988 49 T CA -0.404 61.780 62.100 0.140 0.000 0.957 49 T CB 1.361 70.347 68.868 0.198 0.000 0.930 49 T HN 0.411 nan 8.240 nan 0.000 0.443 50 V N 4.245 124.196 119.914 0.062 0.000 2.479 50 V HA 0.109 4.232 4.120 0.005 0.000 0.281 50 V C -0.021 176.096 176.094 0.039 0.000 1.031 50 V CA 0.246 62.611 62.300 0.109 0.000 1.038 50 V CB 0.422 32.260 31.823 0.024 0.000 0.981 50 V HN 1.018 nan 8.190 nan 0.000 0.478 51 W N 3.057 124.407 121.300 0.083 0.000 2.702 51 W HA 0.270 4.933 4.660 0.005 0.000 0.369 51 W C 1.372 177.849 176.519 -0.070 0.000 0.987 51 W CA -0.307 57.077 57.345 0.066 0.000 1.702 51 W CB 0.825 30.390 29.460 0.175 0.000 1.138 51 W HN 0.820 nan 8.180 nan 0.000 0.552 52 C N -2.471 116.825 119.300 -0.006 0.000 3.657 52 C HA 0.634 5.097 4.460 0.005 0.000 0.291 52 C C 1.346 176.255 174.990 -0.134 0.000 1.572 52 C CA -0.096 58.842 59.018 -0.133 0.000 1.818 52 C CB -1.087 26.429 27.740 -0.372 0.000 2.903 52 C HN 0.071 nan 8.230 nan 0.000 0.632 53 G N 1.217 109.952 108.800 -0.108 0.000 2.636 53 G HA2 0.323 4.286 3.960 0.005 0.000 0.246 53 G HA3 0.323 4.286 3.960 0.005 0.000 0.246 53 G C 0.380 175.104 174.900 -0.295 0.000 1.216 53 G CA -0.092 44.911 45.100 -0.161 0.000 0.854 53 G HN 0.391 nan 8.290 nan 0.000 0.572 54 N N -0.663 117.805 118.700 -0.386 0.000 2.203 54 N HA 0.028 4.771 4.740 0.005 0.000 0.207 54 N C 0.254 175.382 175.510 -0.637 0.000 1.130 54 N CA -0.138 52.439 53.050 -0.787 0.000 0.861 54 N CB 0.681 38.875 38.487 -0.488 0.000 1.005 54 N HN 0.501 nan 8.380 nan 0.000 0.507 55 D N 0.120 120.333 120.400 -0.311 0.000 2.767 55 D HA -0.021 4.622 4.640 0.005 0.000 0.231 55 D C 0.668 176.952 176.300 -0.028 0.000 1.105 55 D CA -0.239 53.687 54.000 -0.123 0.000 1.024 55 D CB -0.381 40.353 40.800 -0.110 0.000 1.123 55 D HN 0.108 nan 8.370 nan 0.000 0.470 56 Y N 0.296 120.605 120.300 0.016 0.000 2.298 56 Y HA -0.150 4.403 4.550 0.005 0.000 0.287 56 Y C 1.841 177.747 175.900 0.011 0.000 1.164 56 Y CA 1.080 59.192 58.100 0.021 0.000 1.229 56 Y CB -0.049 38.382 38.460 -0.049 0.000 0.977 56 Y HN 0.329 nan 8.280 nan 0.000 0.538 57 L N -1.854 119.467 121.223 0.162 0.000 2.906 57 L HA 0.342 4.685 4.340 0.005 0.000 0.255 57 L C 1.464 178.402 176.870 0.113 0.000 1.166 57 L CA 0.394 55.294 54.840 0.100 0.000 0.977 57 L CB 0.238 42.324 42.059 0.046 0.000 1.313 57 L HN 0.250 nan 8.230 nan 0.000 0.549 58 G N 0.268 109.158 108.800 0.149 0.000 2.153 58 G HA2 -0.319 3.644 3.960 0.005 0.000 0.252 58 G HA3 -0.319 3.644 3.960 0.005 0.000 0.252 58 G C 0.919 175.944 174.900 0.209 0.000 0.994 58 G CA 0.419 45.658 45.100 0.233 0.000 0.698 58 G HN 0.137 nan 8.290 nan 0.000 0.521 59 M N 0.328 120.020 119.600 0.153 0.000 2.374 59 M HA 0.018 4.501 4.480 0.005 0.000 0.264 59 M C 2.581 178.973 176.300 0.153 0.000 1.067 59 M CA 1.544 56.913 55.300 0.114 0.000 1.103 59 M CB -1.360 31.290 32.600 0.082 0.000 1.402 59 M HN 0.424 nan 8.290 nan 0.000 0.444 60 G N 0.814 109.756 108.800 0.238 0.000 2.501 60 G HA2 -0.212 3.751 3.960 0.005 0.000 0.220 60 G HA3 -0.212 3.751 3.960 0.005 0.000 0.220 60 G C 1.297 176.323 174.900 0.210 0.000 1.114 60 G CA 0.862 46.131 45.100 0.282 0.000 0.757 60 G HN 0.729 nan 8.290 nan 0.000 0.559 61 Q N -1.249 118.569 119.800 0.031 0.000 2.164 61 Q HA 0.146 4.490 4.340 0.005 0.000 0.226 61 Q C 0.186 176.072 176.000 -0.189 0.000 0.813 61 Q CA -0.597 55.026 55.803 -0.299 0.000 0.978 61 Q CB -0.102 28.060 28.738 -0.960 0.000 1.149 61 Q HN 0.404 nan 8.270 nan 0.000 0.489 62 H N 2.728 121.703 119.070 -0.158 0.000 2.964 62 H HA 0.054 4.614 4.556 0.005 0.000 0.328 62 H C -1.744 173.488 175.328 -0.160 0.000 1.030 62 H CA -0.806 55.126 56.048 -0.193 0.000 1.445 62 H CB 1.522 31.133 29.762 -0.251 0.000 1.449 62 H HN 0.095 nan 8.280 nan 0.000 0.581 63 P HA -0.180 nan 4.420 nan 0.000 0.218 63 P C 1.718 179.010 177.300 -0.012 0.000 1.149 63 P CA 1.480 64.466 63.100 -0.191 0.000 0.817 63 P CB 0.059 31.610 31.700 -0.248 0.000 0.785 64 V N -2.786 117.218 119.914 0.149 0.000 2.515 64 V HA -0.154 3.970 4.120 0.005 0.000 0.250 64 V C 1.986 178.143 176.094 0.105 0.000 1.058 64 V CA 1.686 64.082 62.300 0.160 0.000 1.064 64 V CB -1.553 30.380 31.823 0.183 0.000 0.675 64 V HN -0.061 nan 8.190 nan 0.000 0.461 65 V N 0.514 120.493 119.914 0.109 0.000 2.307 65 V HA -0.158 3.965 4.120 0.005 0.000 0.245 65 V C 2.662 178.766 176.094 0.016 0.000 1.045 65 V CA 2.360 64.683 62.300 0.039 0.000 1.024 65 V CB -0.623 31.219 31.823 0.032 0.000 0.651 65 V HN 0.492 nan 8.190 nan 0.000 0.449 66 L N 0.210 121.442 121.223 0.015 0.000 2.056 66 L HA -0.123 4.220 4.340 0.005 0.000 0.207 66 L C 2.775 179.679 176.870 0.057 0.000 1.078 66 L CA 1.480 56.310 54.840 -0.017 0.000 0.749 66 L CB -0.901 41.166 42.059 0.014 0.000 0.901 66 L HN 0.357 nan 8.230 nan 0.000 0.433 67 A N 0.348 123.228 122.820 0.100 0.000 1.908 67 A HA -0.197 4.126 4.320 0.005 0.000 0.218 67 A C 2.545 180.182 177.584 0.089 0.000 1.181 67 A CA 1.882 53.993 52.037 0.122 0.000 0.627 67 A CB -0.705 18.340 19.000 0.074 0.000 0.818 67 A HN 0.403 nan 8.150 nan 0.000 0.445 68 A N -0.696 122.156 122.820 0.054 0.000 1.930 68 A HA -0.080 4.243 4.320 0.005 0.000 0.217 68 A C 2.249 179.833 177.584 -0.001 0.000 1.175 68 A CA 1.735 53.798 52.037 0.044 0.000 0.627 68 A CB -0.519 18.509 19.000 0.047 0.000 0.815 68 A HN 0.556 nan 8.150 nan 0.000 0.443 69 M N -1.430 118.138 119.600 -0.053 0.000 2.099 69 M HA -0.110 4.373 4.480 0.005 0.000 0.262 69 M C 2.176 178.396 176.300 -0.135 0.000 1.067 69 M CA 1.329 56.547 55.300 -0.135 0.000 1.124 69 M CB -0.719 31.764 32.600 -0.194 0.000 1.353 69 M HN 0.466 nan 8.290 nan 0.000 0.410 70 H N 0.282 119.332 119.070 -0.033 0.000 2.352 70 H HA -0.131 4.428 4.556 0.005 0.000 0.299 70 H C 1.962 177.273 175.328 -0.027 0.000 1.097 70 H CA 1.683 57.712 56.048 -0.031 0.000 1.311 70 H CB -0.415 29.333 29.762 -0.023 0.000 1.377 70 H HN 0.495 nan 8.280 nan 0.000 0.504 71 E N 0.436 120.701 120.200 0.110 0.000 2.058 71 E HA -0.135 4.218 4.350 0.005 0.000 0.194 71 E C 2.459 179.079 176.600 0.034 0.000 0.997 71 E CA 1.076 57.520 56.400 0.072 0.000 0.801 71 E CB -0.031 29.717 29.700 0.080 0.000 0.746 71 E HN 0.416 nan 8.360 nan 0.000 0.450 72 A N 0.687 123.486 122.820 -0.035 0.000 1.930 72 A HA -0.147 4.177 4.320 0.005 0.000 0.217 72 A C 2.154 179.648 177.584 -0.151 0.000 1.175 72 A CA 0.973 52.899 52.037 -0.185 0.000 0.627 72 A CB -0.587 18.128 19.000 -0.475 0.000 0.815 72 A HN 0.145 nan 8.150 nan 0.000 0.443 73 L N -0.547 120.618 121.223 -0.097 0.000 2.012 73 L HA -0.195 4.149 4.340 0.005 0.000 0.210 73 L C 2.610 179.466 176.870 -0.023 0.000 1.073 73 L CA 1.390 56.193 54.840 -0.062 0.000 0.748 73 L CB -0.507 41.531 42.059 -0.035 0.000 0.891 73 L HN 0.310 nan 8.230 nan 0.000 0.431 74 E N -0.032 120.171 120.200 0.006 0.000 2.150 74 E HA -0.140 4.213 4.350 0.005 0.000 0.193 74 E C 2.220 178.833 176.600 0.022 0.000 0.985 74 E CA 1.276 57.687 56.400 0.018 0.000 0.814 74 E CB -0.137 29.580 29.700 0.027 0.000 0.752 74 E HN 0.481 nan 8.360 nan 0.000 0.466 75 A N 0.682 123.521 122.820 0.032 0.000 1.874 75 A HA -0.059 4.264 4.320 0.005 0.000 0.214 75 A C 2.203 179.823 177.584 0.059 0.000 1.189 75 A CA 1.750 53.826 52.037 0.065 0.000 0.615 75 A CB -0.003 19.075 19.000 0.131 0.000 0.830 75 A HN 0.187 nan 8.150 nan 0.000 0.443 76 V N -5.213 114.715 119.914 0.024 0.000 3.451 76 V HA 0.605 4.728 4.120 0.005 0.000 0.288 76 V C 0.868 176.957 176.094 -0.008 0.000 1.502 76 V CA 0.563 62.878 62.300 0.026 0.000 1.026 76 V CB -0.670 31.190 31.823 0.063 0.000 0.840 76 V HN 1.785 nan 8.190 nan 0.000 0.437 77 G N 0.484 109.267 108.800 -0.029 0.000 2.582 77 G HA2 0.217 4.181 3.960 0.005 0.000 0.222 77 G HA3 0.217 4.181 3.960 0.005 0.000 0.222 77 G C 0.668 175.539 174.900 -0.049 0.000 1.311 77 G CA -0.111 44.971 45.100 -0.029 0.000 0.915 77 G HN 1.326 nan 8.290 nan 0.000 0.528 78 A N -0.835 121.963 122.820 -0.036 0.000 1.930 78 A HA 0.615 4.939 4.320 0.005 0.000 0.215 78 A C 1.671 179.228 177.584 -0.045 0.000 1.176 78 A CA 2.452 54.462 52.037 -0.044 0.000 0.632 78 A CB -0.493 18.487 19.000 -0.033 0.000 0.819 78 A HN 2.451 nan 8.150 nan 0.000 0.445 79 G N -2.340 106.444 108.800 -0.026 0.000 2.798 79 G HA2 0.421 4.384 3.960 0.005 0.000 0.286 79 G HA3 0.421 4.384 3.960 0.005 0.000 0.286 79 G C 0.713 175.622 174.900 0.015 0.000 1.389 79 G CA 0.663 45.758 45.100 -0.007 0.000 0.894 79 G HN 0.484 nan 8.290 nan 0.000 0.488 80 S N -1.761 113.967 115.700 0.046 0.000 2.395 80 S HA 0.295 4.769 4.470 0.005 0.000 0.225 80 S C 1.953 176.571 174.600 0.030 0.000 1.027 80 S CA 1.402 59.644 58.200 0.071 0.000 0.965 80 S CB -0.152 63.108 63.200 0.101 0.000 0.812 80 S HN 2.582 nan 8.310 nan 0.000 0.482 81 G N 0.081 108.890 108.800 0.014 0.000 2.157 81 G HA2 0.153 4.116 3.960 0.005 0.000 0.248 81 G HA3 0.153 4.116 3.960 0.005 0.000 0.248 81 G C 0.381 175.276 174.900 -0.008 0.000 0.979 81 G CA -0.080 45.022 45.100 0.004 0.000 0.650 81 G HN 1.515 nan 8.290 nan 0.000 0.529 82 G N -1.672 107.116 108.800 -0.021 0.000 2.559 82 G HA2 0.804 4.767 3.960 0.005 0.000 0.291 82 G HA3 0.804 4.767 3.960 0.005 0.000 0.291 82 G C -0.131 174.719 174.900 -0.084 0.000 1.424 82 G CA 0.718 45.792 45.100 -0.044 0.000 0.786 82 G HN 1.395 nan 8.290 nan 0.000 0.485 83 T N -1.099 113.390 114.554 -0.108 0.000 2.766 83 T HA 0.298 4.651 4.350 0.005 0.000 0.295 83 T C 1.462 176.029 174.700 -0.222 0.000 1.024 83 T CA -0.378 61.610 62.100 -0.186 0.000 1.018 83 T CB 1.211 69.963 68.868 -0.192 0.000 1.002 83 T HN 0.403 nan 8.240 nan 0.000 0.532 84 R N 0.902 121.205 120.500 -0.328 0.000 2.139 84 R HA -0.133 4.210 4.340 0.005 0.000 0.243 84 R C 2.156 178.368 176.300 -0.146 0.000 1.145 84 R CA 1.763 57.706 56.100 -0.263 0.000 0.976 84 R CB -1.291 28.851 30.300 -0.263 0.000 0.866 84 R HN 0.811 nan 8.270 nan 0.000 0.449 85 N N 0.626 119.240 118.700 -0.145 0.000 2.173 85 N HA -0.043 4.700 4.740 0.005 0.000 0.184 85 N C 0.421 175.880 175.510 -0.084 0.000 1.025 85 N CA 0.760 53.751 53.050 -0.099 0.000 0.852 85 N CB 0.203 38.621 38.487 -0.115 0.000 0.998 85 N HN 0.078 nan 8.380 nan 0.000 0.427 86 I N 1.272 121.787 120.570 -0.091 0.000 2.318 86 I HA 0.136 4.309 4.170 0.005 0.000 0.285 86 I C 0.259 176.343 176.117 -0.054 0.000 1.127 86 I CA -0.161 61.102 61.300 -0.061 0.000 1.243 86 I CB 0.035 38.005 38.000 -0.050 0.000 1.498 86 I HN 0.307 nan 8.210 nan 0.000 0.535 87 S N 1.827 117.498 115.700 -0.048 0.000 3.084 87 S HA -0.181 4.292 4.470 0.005 0.000 0.277 87 S C 1.070 175.645 174.600 -0.040 0.000 1.295 87 S CA 0.744 58.924 58.200 -0.033 0.000 1.170 87 S CB -2.082 61.108 63.200 -0.017 0.000 1.412 87 S HN 0.800 nan 8.310 nan 0.000 0.669 88 G N 0.102 108.851 108.800 -0.084 0.000 3.337 88 G HA2 0.420 4.383 3.960 0.005 0.000 0.246 88 G HA3 0.420 4.383 3.960 0.005 0.000 0.246 88 G C 0.090 174.843 174.900 -0.245 0.000 1.131 88 G CA 0.469 45.495 45.100 -0.124 0.000 0.773 88 G HN 0.600 nan 8.290 nan 0.000 0.544 89 T N 1.684 116.138 114.554 -0.166 0.000 2.738 89 T HA 0.488 4.841 4.350 0.005 0.000 0.298 89 T C 0.402 175.108 174.700 0.010 0.000 0.962 89 T CA -0.117 61.886 62.100 -0.162 0.000 0.972 89 T CB 1.184 70.002 68.868 -0.083 0.000 0.928 89 T HN 0.307 nan 8.240 nan 0.000 0.474 90 T N 0.012 114.687 114.554 0.201 0.000 2.940 90 T HA 0.698 5.052 4.350 0.005 0.000 0.288 90 T C 1.627 176.467 174.700 0.233 0.000 1.045 90 T CA -0.452 61.826 62.100 0.295 0.000 1.018 90 T CB 1.434 70.570 68.868 0.447 0.000 1.151 90 T HN 0.312 nan 8.240 nan 0.000 0.529 91 A N -0.042 122.819 122.820 0.068 0.000 1.972 91 A HA 0.029 4.352 4.320 0.005 0.000 0.219 91 A C 1.898 179.405 177.584 -0.128 0.000 1.169 91 A CA 1.269 53.254 52.037 -0.088 0.000 0.635 91 A CB -1.422 17.443 19.000 -0.225 0.000 0.810 91 A HN 0.884 nan 8.150 nan 0.000 0.446 92 Y N -0.352 119.956 120.300 0.014 0.000 2.128 92 Y HA -0.259 4.294 4.550 0.005 0.000 0.284 92 Y C 2.509 178.346 175.900 -0.106 0.000 1.154 92 Y CA 2.081 60.133 58.100 -0.080 0.000 1.149 92 Y CB -0.831 37.530 38.460 -0.165 0.000 0.976 92 Y HN 0.519 nan 8.280 nan 0.000 0.505 93 H N -1.208 117.955 119.070 0.156 0.000 2.389 93 H HA -0.075 4.484 4.556 0.006 0.000 0.299 93 H C 2.310 177.666 175.328 0.046 0.000 1.081 93 H CA 1.555 57.658 56.048 0.091 0.000 1.345 93 H CB -0.127 29.684 29.762 0.081 0.000 1.393 93 H HN 0.142 nan 8.280 nan 0.000 0.520 94 R N 0.799 121.391 120.500 0.153 0.000 2.066 94 R HA -0.040 4.303 4.340 0.005 0.000 0.232 94 R C 2.197 178.506 176.300 0.016 0.000 1.131 94 R CA 1.089 57.228 56.100 0.064 0.000 0.955 94 R CB 0.089 30.409 30.300 0.033 0.000 0.851 94 R HN 0.223 nan 8.270 nan 0.000 0.432 95 R N 0.156 120.650 120.500 -0.011 0.000 2.081 95 R HA -0.161 4.182 4.340 0.005 0.000 0.235 95 R C 2.314 178.592 176.300 -0.038 0.000 1.131 95 R CA 1.415 57.491 56.100 -0.039 0.000 0.960 95 R CB -0.468 29.793 30.300 -0.065 0.000 0.856 95 R HN 0.193 nan 8.270 nan 0.000 0.436 96 L N 1.622 122.834 121.223 -0.018 0.000 2.046 96 L HA -0.158 4.186 4.340 0.005 0.000 0.208 96 L C 1.667 178.500 176.870 -0.062 0.000 1.077 96 L CA 1.839 56.654 54.840 -0.041 0.000 0.747 96 L CB -0.280 41.768 42.059 -0.018 0.000 0.896 96 L HN 0.112 nan 8.230 nan 0.000 0.432 97 E N -0.471 119.720 120.200 -0.016 0.000 2.106 97 E HA -0.172 4.181 4.350 0.005 0.000 0.192 97 E C 2.166 178.732 176.600 -0.056 0.000 0.984 97 E CA 1.076 57.461 56.400 -0.026 0.000 0.806 97 E CB -0.298 29.415 29.700 0.022 0.000 0.750 97 E HN 0.663 nan 8.360 nan 0.000 0.458 98 A N 1.082 123.874 122.820 -0.048 0.000 1.929 98 A HA -0.198 4.125 4.320 0.005 0.000 0.216 98 A C 2.026 179.558 177.584 -0.085 0.000 1.176 98 A CA 1.433 53.438 52.037 -0.053 0.000 0.628 98 A CB -0.285 18.691 19.000 -0.041 0.000 0.816 98 A HN 0.119 nan 8.150 nan 0.000 0.444 99 E N 0.470 120.606 120.200 -0.108 0.000 2.038 99 E HA -0.171 4.182 4.350 0.005 0.000 0.195 99 E C 1.700 178.173 176.600 -0.212 0.000 1.000 99 E CA 1.692 58.003 56.400 -0.148 0.000 0.803 99 E CB -0.387 29.218 29.700 -0.158 0.000 0.750 99 E HN 0.638 nan 8.360 nan 0.000 0.448 100 I N 0.455 120.868 120.570 -0.261 0.000 2.127 100 I HA -0.323 3.850 4.170 0.005 0.000 0.241 100 I C 2.458 178.437 176.117 -0.230 0.000 1.075 100 I CA 1.218 62.291 61.300 -0.378 0.000 1.334 100 I CB -0.577 37.069 38.000 -0.590 0.000 1.040 100 I HN 0.203 nan 8.210 nan 0.000 0.405 101 A N 1.099 123.847 122.820 -0.120 0.000 1.903 101 A HA -0.229 4.095 4.320 0.005 0.000 0.219 101 A C 2.445 179.999 177.584 -0.049 0.000 1.191 101 A CA 2.314 54.330 52.037 -0.034 0.000 0.638 101 A CB -1.659 17.331 19.000 -0.016 0.000 0.823 101 A HN 0.510 nan 8.150 nan 0.000 0.451 102 G N -0.736 108.012 108.800 -0.087 0.000 2.432 102 G HA2 -0.108 3.855 3.960 0.005 0.000 0.219 102 G HA3 -0.108 3.855 3.960 0.005 0.000 0.219 102 G C 1.485 176.309 174.900 -0.125 0.000 1.135 102 G CA 1.162 46.210 45.100 -0.087 0.000 0.767 102 G HN 0.486 nan 8.290 nan 0.000 0.550 103 L N -0.110 120.985 121.223 -0.214 0.000 2.027 103 L HA 0.027 4.370 4.340 0.005 0.000 0.206 103 L C 2.214 178.854 176.870 -0.383 0.000 1.074 103 L CA 1.581 56.223 54.840 -0.331 0.000 0.745 103 L CB -0.320 41.449 42.059 -0.484 0.000 0.898 103 L HN 0.263 nan 8.230 nan 0.000 0.433 104 H N -0.092 118.854 119.070 -0.205 0.000 2.526 104 H HA 0.193 4.752 4.556 0.005 0.000 0.274 104 H C 0.194 175.470 175.328 -0.086 0.000 0.999 104 H CA 0.226 56.093 56.048 -0.302 0.000 1.157 104 H CB -0.017 29.422 29.762 -0.538 0.000 1.407 104 H HN 0.486 nan 8.280 nan 0.000 0.568 105 Q N 0.780 120.601 119.800 0.034 0.000 2.451 105 Q HA -0.167 4.177 4.340 0.005 0.000 0.305 105 Q C -0.377 175.688 176.000 0.108 0.000 1.345 105 Q CA 0.681 56.520 55.803 0.061 0.000 0.854 105 Q CB -0.508 28.271 28.738 0.068 0.000 1.162 105 Q HN 0.238 nan 8.270 nan 0.000 0.440 106 K N -0.136 120.329 120.400 0.108 0.000 2.221 106 K HA 0.276 4.599 4.320 0.005 0.000 0.243 106 K C 0.834 177.479 176.600 0.074 0.000 0.968 106 K CA -0.548 55.813 56.287 0.122 0.000 0.846 106 K CB 0.900 33.506 32.500 0.178 0.000 1.141 106 K HN 0.122 nan 8.250 nan 0.000 0.434 107 E N 0.440 120.681 120.200 0.068 0.000 2.150 107 E HA -0.071 4.282 4.350 0.005 0.000 0.193 107 E C 0.167 176.789 176.600 0.035 0.000 0.985 107 E CA 0.760 57.187 56.400 0.045 0.000 0.814 107 E CB 0.250 29.976 29.700 0.043 0.000 0.752 107 E HN 0.539 nan 8.360 nan 0.000 0.466 108 A N 0.022 122.871 122.820 0.048 0.000 2.609 108 A HA 0.773 5.096 4.320 0.005 0.000 0.291 108 A C -1.579 176.038 177.584 0.055 0.000 1.096 108 A CA -0.191 51.868 52.037 0.036 0.000 0.684 108 A CB 1.826 20.842 19.000 0.027 0.000 1.282 108 A HN 0.087 nan 8.150 nan 0.000 0.412 109 A N -0.369 122.475 122.820 0.040 0.000 2.556 109 A HA 0.838 5.161 4.320 0.005 0.000 0.294 109 A C -1.876 175.748 177.584 0.066 0.000 1.091 109 A CA -0.419 51.662 52.037 0.073 0.000 0.704 109 A CB 1.554 20.561 19.000 0.011 0.000 1.300 109 A HN 2.000 nan 8.150 nan 0.000 0.406 110 L N 1.264 122.569 121.223 0.136 0.000 2.438 110 L HA 0.682 5.025 4.340 0.005 0.000 0.270 110 L C -1.286 175.706 176.870 0.203 0.000 0.972 110 L CA -0.380 54.497 54.840 0.061 0.000 0.831 110 L CB 2.101 44.097 42.059 -0.106 0.000 1.273 110 L HN 0.522 nan 8.230 nan 0.000 0.405 111 V N 5.289 125.302 119.914 0.164 0.000 2.481 111 V HA 0.502 4.625 4.120 0.005 0.000 0.286 111 V C -0.337 175.843 176.094 0.143 0.000 1.042 111 V CA -0.055 62.404 62.300 0.264 0.000 0.928 111 V CB 1.317 33.285 31.823 0.242 0.000 0.986 111 V HN 0.579 nan 8.190 nan 0.000 0.462 112 F N 1.154 121.256 119.950 0.253 0.000 2.639 112 F HA 0.351 4.881 4.527 0.005 0.000 0.339 112 F C 1.585 177.454 175.800 0.115 0.000 1.071 112 F CA -0.490 57.629 58.000 0.199 0.000 0.994 112 F CB 1.874 40.983 39.000 0.182 0.000 1.341 112 F HN 0.426 nan 8.300 nan 0.000 0.498 113 S N -0.408 115.479 115.700 0.311 0.000 2.442 113 S HA -0.033 4.440 4.470 0.005 0.000 0.236 113 S C 0.281 174.857 174.600 -0.040 0.000 1.007 113 S CA 0.967 59.277 58.200 0.183 0.000 0.965 113 S CB -0.520 62.804 63.200 0.207 0.000 0.773 113 S HN 0.617 nan 8.310 nan 0.000 0.504 114 S N -1.249 114.456 115.700 0.008 0.000 2.587 114 S HA 0.743 5.216 4.470 0.005 0.000 0.269 114 S C 0.381 174.954 174.600 -0.045 0.000 1.154 114 S CA -0.412 57.697 58.200 -0.151 0.000 0.824 114 S CB 1.147 64.268 63.200 -0.132 0.000 1.118 114 S HN 0.109 nan 8.310 nan 0.000 0.462 115 A N 0.496 123.254 122.820 -0.103 0.000 1.969 115 A HA 0.064 4.387 4.320 0.005 0.000 0.218 115 A C 1.745 179.260 177.584 -0.114 0.000 1.169 115 A CA 1.595 53.544 52.037 -0.145 0.000 0.635 115 A CB -1.308 17.573 19.000 -0.198 0.000 0.810 115 A HN 1.059 nan 8.150 nan 0.000 0.445 116 Y N 1.791 122.010 120.300 -0.136 0.000 2.081 116 Y HA -0.299 4.254 4.550 0.005 0.000 0.280 116 Y C 2.219 178.063 175.900 -0.094 0.000 1.163 116 Y CA 2.366 60.429 58.100 -0.060 0.000 1.135 116 Y CB -0.319 38.145 38.460 0.006 0.000 0.970 116 Y HN 0.356 nan 8.280 nan 0.000 0.498 117 N N 0.355 119.158 118.700 0.172 0.000 2.104 117 N HA -0.195 4.548 4.740 0.005 0.000 0.190 117 N C 2.007 177.284 175.510 -0.389 0.000 1.024 117 N CA 1.510 54.587 53.050 0.044 0.000 0.853 117 N CB -0.961 37.632 38.487 0.178 0.000 1.008 117 N HN 0.526 nan 8.380 nan 0.000 0.424 118 A N 1.611 124.032 122.820 -0.666 0.000 1.883 118 A HA -0.176 4.147 4.320 0.005 0.000 0.217 118 A C 2.103 179.349 177.584 -0.564 0.000 1.186 118 A CA 1.536 52.846 52.037 -1.211 0.000 0.624 118 A CB -0.518 18.092 19.000 -0.650 0.000 0.822 118 A HN 0.251 nan 8.150 nan 0.000 0.444 119 N N -0.027 118.484 118.700 -0.314 0.000 2.106 119 N HA -0.140 4.603 4.740 0.005 0.000 0.188 119 N C 1.546 176.917 175.510 -0.231 0.000 1.029 119 N CA 1.557 54.494 53.050 -0.188 0.000 0.848 119 N CB -0.540 37.829 38.487 -0.196 0.000 1.007 119 N HN 0.525 nan 8.380 nan 0.000 0.423 120 D N 0.831 121.072 120.400 -0.264 0.000 2.087 120 D HA -0.057 4.586 4.640 0.005 0.000 0.192 120 D C 1.749 177.993 176.300 -0.094 0.000 0.993 120 D CA 1.519 55.409 54.000 -0.183 0.000 0.828 120 D CB -0.244 40.479 40.800 -0.128 0.000 0.968 120 D HN 0.210 nan 8.370 nan 0.000 0.448 121 A N -0.578 122.195 122.820 -0.078 0.000 1.902 121 A HA -0.141 4.182 4.320 0.005 0.000 0.217 121 A C 2.410 180.024 177.584 0.049 0.000 1.181 121 A CA 2.440 54.505 52.037 0.047 0.000 0.623 121 A CB -0.957 18.156 19.000 0.188 0.000 0.818 121 A HN 0.351 nan 8.150 nan 0.000 0.443 122 T N 0.357 114.900 114.554 -0.018 0.000 2.732 122 T HA -0.034 4.319 4.350 0.005 0.000 0.261 122 T C 1.867 176.567 174.700 0.001 0.000 1.040 122 T CA 1.386 63.523 62.100 0.062 0.000 1.145 122 T CB -0.402 68.555 68.868 0.147 0.000 0.866 122 T HN 0.323 nan 8.240 nan 0.000 0.427 123 L N 1.605 122.755 121.223 -0.122 0.000 2.042 123 L HA -0.141 4.202 4.340 0.005 0.000 0.210 123 L C 2.942 179.756 176.870 -0.093 0.000 1.076 123 L CA 1.529 56.251 54.840 -0.197 0.000 0.749 123 L CB -0.678 41.183 42.059 -0.330 0.000 0.893 123 L HN 0.397 nan 8.230 nan 0.000 0.432 124 S N -2.075 113.590 115.700 -0.059 0.000 2.387 124 S HA -0.152 4.321 4.470 0.005 0.000 0.226 124 S C 1.920 176.520 174.600 0.001 0.000 1.026 124 S CA 1.443 59.629 58.200 -0.023 0.000 0.972 124 S CB -0.708 62.489 63.200 -0.005 0.000 0.814 124 S HN 0.316 nan 8.310 nan 0.000 0.477 125 T N 2.900 117.467 114.554 0.023 0.000 2.867 125 T HA 0.167 4.520 4.350 0.005 0.000 0.268 125 T C 1.639 176.309 174.700 -0.049 0.000 1.057 125 T CA 1.098 63.212 62.100 0.024 0.000 1.136 125 T CB -0.523 68.396 68.868 0.086 0.000 0.874 125 T HN 0.297 nan 8.240 nan 0.000 0.466 126 L N 0.478 121.687 121.223 -0.023 0.000 2.131 126 L HA -0.089 4.254 4.340 0.005 0.000 0.210 126 L C 2.828 179.698 176.870 0.000 0.000 1.092 126 L CA 1.264 56.096 54.840 -0.014 0.000 0.759 126 L CB -0.449 41.685 42.059 0.124 0.000 0.903 126 L HN 0.167 nan 8.230 nan 0.000 0.435 127 R N -0.725 119.776 120.500 0.003 0.000 2.096 127 R HA -0.121 4.223 4.340 0.005 0.000 0.235 127 R C 2.193 178.475 176.300 -0.030 0.000 1.127 127 R CA 1.191 57.297 56.100 0.010 0.000 0.968 127 R CB -0.394 29.905 30.300 -0.003 0.000 0.861 127 R HN 0.232 nan 8.270 nan 0.000 0.440 128 V N 1.268 121.134 119.914 -0.081 0.000 2.379 128 V HA -0.165 3.958 4.120 0.005 0.000 0.245 128 V C 2.233 178.169 176.094 -0.263 0.000 1.044 128 V CA 1.414 63.637 62.300 -0.128 0.000 1.036 128 V CB -0.301 31.463 31.823 -0.099 0.000 0.664 128 V HN 0.263 nan 8.190 nan 0.000 0.453 129 L N -1.378 119.600 121.223 -0.409 0.000 2.156 129 L HA 0.002 4.345 4.340 0.005 0.000 0.208 129 L C 0.598 177.080 176.870 -0.647 0.000 1.095 129 L CA 1.194 55.627 54.840 -0.678 0.000 0.770 129 L CB -0.162 41.325 42.059 -0.953 0.000 0.914 129 L HN 0.291 nan 8.230 nan 0.000 0.439 130 F N -0.160 119.747 119.950 -0.073 0.000 2.371 130 F HA 0.380 4.910 4.527 0.005 0.000 0.343 130 F C -2.210 173.570 175.800 -0.033 0.000 1.150 130 F CA -3.313 54.662 58.000 -0.042 0.000 1.220 130 F CB -0.324 38.663 39.000 -0.021 0.000 1.475 130 F HN -0.285 nan 8.300 nan 0.000 0.521 131 P HA 0.089 nan 4.420 nan 0.000 0.261 131 P C 0.963 178.302 177.300 0.065 0.000 1.173 131 P CA 1.228 64.359 63.100 0.053 0.000 0.760 131 P CB 0.549 32.268 31.700 0.031 0.000 0.783 132 G N 1.882 110.708 108.800 0.043 0.000 2.143 132 G HA2 -0.276 3.688 3.960 0.005 0.000 0.249 132 G HA3 -0.276 3.688 3.960 0.005 0.000 0.249 132 G C -0.014 174.906 174.900 0.032 0.000 0.981 132 G CA -0.320 44.799 45.100 0.031 0.000 0.665 132 G HN 0.606 nan 8.290 nan 0.000 0.528 133 L N 0.954 122.210 121.223 0.056 0.000 2.578 133 L HA 0.460 4.803 4.340 0.005 0.000 0.279 133 L C 0.606 177.472 176.870 -0.007 0.000 1.227 133 L CA 0.402 55.273 54.840 0.052 0.000 0.900 133 L CB 0.305 42.430 42.059 0.110 0.000 1.144 133 L HN 0.210 nan 8.230 nan 0.000 0.496 134 I N 6.634 127.187 120.570 -0.028 0.000 2.321 134 I HA 0.316 4.490 4.170 0.005 0.000 0.291 134 I C -0.231 175.767 176.117 -0.198 0.000 0.998 134 I CA -0.261 60.948 61.300 -0.152 0.000 1.227 134 I CB 0.993 38.881 38.000 -0.187 0.000 1.368 134 I HN 0.473 nan 8.210 nan 0.000 0.466 135 I N 6.752 127.170 120.570 -0.255 0.000 2.336 135 I HA 0.253 4.427 4.170 0.005 0.000 0.292 135 I C -0.970 174.966 176.117 -0.301 0.000 0.991 135 I CA -0.632 60.570 61.300 -0.163 0.000 1.227 135 I CB 0.810 38.752 38.000 -0.097 0.000 1.366 135 I HN 0.392 nan 8.210 nan 0.000 0.466 136 Y N 4.405 124.744 120.300 0.065 0.000 2.335 136 Y HA 0.377 4.931 4.550 0.006 0.000 0.339 136 Y C 0.496 176.560 175.900 0.273 0.000 0.987 136 Y CA -0.382 57.811 58.100 0.156 0.000 1.140 136 Y CB 1.689 40.219 38.460 0.115 0.000 1.173 136 Y HN 0.434 nan 8.280 nan 0.000 0.486 137 S N 3.201 119.055 115.700 0.256 0.000 2.561 137 S HA 0.182 4.655 4.470 0.005 0.000 0.303 137 S C -0.976 173.330 174.600 -0.490 0.000 1.110 137 S CA -0.928 57.283 58.200 0.018 0.000 1.034 137 S CB 0.634 63.808 63.200 -0.043 0.000 1.010 137 S HN 0.776 nan 8.310 nan 0.000 0.482 138 D N 3.053 123.039 120.400 -0.690 0.000 2.455 138 D HA 0.002 4.645 4.640 0.005 0.000 0.241 138 D C 1.494 177.533 176.300 -0.435 0.000 1.138 138 D CA 0.394 53.778 54.000 -1.026 0.000 0.877 138 D CB 1.217 41.878 40.800 -0.231 0.000 1.187 138 D HN 0.688 nan 8.370 nan 0.000 0.451 139 S N 3.547 119.016 115.700 -0.385 0.000 2.419 139 S HA -0.178 4.296 4.470 0.005 0.000 0.235 139 S C 1.687 176.209 174.600 -0.129 0.000 1.019 139 S CA 0.784 58.880 58.200 -0.173 0.000 0.982 139 S CB -0.149 62.997 63.200 -0.091 0.000 0.789 139 S HN 0.613 nan 8.310 nan 0.000 0.490 140 L N 1.445 122.573 121.223 -0.158 0.000 2.741 140 L HA 0.324 4.667 4.340 0.005 0.000 0.237 140 L C 0.128 177.032 176.870 0.057 0.000 1.178 140 L CA -0.564 54.175 54.840 -0.167 0.000 0.973 140 L CB -0.533 41.240 42.059 -0.477 0.000 1.255 140 L HN 0.128 nan 8.230 nan 0.000 0.498 141 N N 0.734 119.501 118.700 0.113 0.000 2.353 141 N HA -0.112 4.631 4.740 0.005 0.000 0.248 141 N C 0.307 175.894 175.510 0.128 0.000 1.240 141 N CA 0.374 53.542 53.050 0.197 0.000 0.862 141 N CB 0.250 38.797 38.487 0.101 0.000 1.086 141 N HN 0.186 nan 8.380 nan 0.000 0.453 142 H N 1.286 120.389 119.070 0.055 0.000 3.016 142 H HA -0.062 4.497 4.556 0.005 0.000 0.345 142 H C 1.011 176.315 175.328 -0.041 0.000 1.066 142 H CA 0.517 56.572 56.048 0.010 0.000 1.390 142 H CB 0.750 30.517 29.762 0.010 0.000 1.344 142 H HN 0.649 nan 8.280 nan 0.000 0.605 143 A N 3.789 126.279 122.820 -0.550 0.000 1.915 143 A HA -0.303 4.021 4.320 0.005 0.000 0.220 143 A C 2.589 180.024 177.584 -0.248 0.000 1.198 143 A CA 2.681 54.513 52.037 -0.341 0.000 0.647 143 A CB -1.159 17.656 19.000 -0.307 0.000 0.825 143 A HN 0.873 nan 8.150 nan 0.000 0.456 144 S N -0.399 115.155 115.700 -0.245 0.000 2.387 144 S HA -0.257 4.216 4.470 0.005 0.000 0.230 144 S C 1.977 176.366 174.600 -0.350 0.000 1.035 144 S CA 1.987 59.807 58.200 -0.633 0.000 1.014 144 S CB -0.642 62.207 63.200 -0.585 0.000 0.836 144 S HN 0.565 nan 8.310 nan 0.000 0.466 145 M N 0.797 120.311 119.600 -0.144 0.000 2.123 145 M HA 0.106 4.589 4.480 0.005 0.000 0.263 145 M C 2.333 178.548 176.300 -0.141 0.000 1.069 145 M CA 1.304 56.518 55.300 -0.143 0.000 1.133 145 M CB -0.606 31.956 32.600 -0.062 0.000 1.356 145 M HN 0.281 nan 8.290 nan 0.000 0.415 146 I N 0.224 120.728 120.570 -0.110 0.000 2.118 146 I HA -0.313 3.860 4.170 0.005 0.000 0.241 146 I C 2.528 178.588 176.117 -0.096 0.000 1.070 146 I CA 1.332 62.576 61.300 -0.093 0.000 1.327 146 I CB -0.608 37.344 38.000 -0.080 0.000 1.034 146 I HN 0.312 nan 8.210 nan 0.000 0.405 147 E N 0.900 121.034 120.200 -0.109 0.000 2.070 147 E HA -0.225 4.128 4.350 0.005 0.000 0.197 147 E C 2.238 178.783 176.600 -0.092 0.000 1.004 147 E CA 1.720 58.069 56.400 -0.084 0.000 0.805 147 E CB -0.658 28.996 29.700 -0.076 0.000 0.744 147 E HN 0.623 nan 8.360 nan 0.000 0.451 148 G N 1.167 109.880 108.800 -0.144 0.000 2.440 148 G HA2 -0.231 3.733 3.960 0.005 0.000 0.218 148 G HA3 -0.231 3.733 3.960 0.005 0.000 0.218 148 G C 1.763 176.597 174.900 -0.109 0.000 1.154 148 G CA 0.774 45.794 45.100 -0.132 0.000 0.767 148 G HN 0.200 nan 8.290 nan 0.000 0.552 149 I N 1.146 121.644 120.570 -0.121 0.000 2.315 149 I HA -0.124 4.049 4.170 0.005 0.000 0.248 149 I C 2.785 178.858 176.117 -0.073 0.000 1.117 149 I CA 1.678 62.915 61.300 -0.105 0.000 1.404 149 I CB -0.007 37.926 38.000 -0.112 0.000 1.071 149 I HN 0.309 nan 8.210 nan 0.000 0.419 150 K N 0.802 121.166 120.400 -0.061 0.000 2.356 150 K HA -0.009 4.314 4.320 0.005 0.000 0.195 150 K C 2.111 178.694 176.600 -0.027 0.000 1.037 150 K CA 0.041 56.303 56.287 -0.041 0.000 1.014 150 K CB -0.163 32.317 32.500 -0.034 0.000 0.815 150 K HN 0.122 nan 8.250 nan 0.000 0.507 151 R N 1.386 121.870 120.500 -0.026 0.000 2.115 151 R HA -0.106 4.237 4.340 0.005 0.000 0.239 151 R C 0.006 176.304 176.300 -0.003 0.000 1.133 151 R CA 1.726 57.821 56.100 -0.008 0.000 0.935 151 R CB -0.125 30.173 30.300 -0.003 0.000 0.853 151 R HN 0.216 nan 8.270 nan 0.000 0.433 152 N N 0.143 118.838 118.700 -0.007 0.000 2.479 152 N HA 0.205 4.948 4.740 0.005 0.000 0.285 152 N C -1.000 174.504 175.510 -0.011 0.000 1.075 152 N CA 0.272 53.321 53.050 -0.003 0.000 0.967 152 N CB 1.702 40.189 38.487 0.000 0.000 1.137 152 N HN 0.361 nan 8.380 nan 0.000 0.472 153 A N 0.948 123.764 122.820 -0.007 0.000 2.531 153 A HA 0.532 4.856 4.320 0.005 0.000 0.236 153 A C 0.826 178.400 177.584 -0.016 0.000 1.062 153 A CA 0.659 52.690 52.037 -0.011 0.000 0.760 153 A CB -0.266 18.730 19.000 -0.006 0.000 0.995 153 A HN 0.787 nan 8.150 nan 0.000 0.501 154 G N 1.517 110.303 108.800 -0.024 0.000 2.352 154 G HA2 0.431 4.394 3.960 0.005 0.000 0.305 154 G HA3 0.431 4.394 3.960 0.005 0.000 0.305 154 G C -3.487 171.383 174.900 -0.049 0.000 1.537 154 G CA -0.747 44.335 45.100 -0.030 0.000 0.959 154 G HN 0.662 nan 8.290 nan 0.000 0.668 155 P HA 0.322 nan 4.420 nan 0.000 0.267 155 P C -0.540 176.675 177.300 -0.143 0.000 1.205 155 P CA -0.010 63.035 63.100 -0.093 0.000 0.765 155 P CB 1.000 32.645 31.700 -0.092 0.000 0.828 156 K N 3.199 123.508 120.400 -0.153 0.000 2.422 156 K HA 0.499 4.822 4.320 0.005 0.000 0.251 156 K C -1.074 175.407 176.600 -0.197 0.000 0.933 156 K CA -0.885 55.294 56.287 -0.179 0.000 0.798 156 K CB 1.765 34.199 32.500 -0.109 0.000 1.238 156 K HN 0.295 nan 8.250 nan 0.000 0.428 157 R N 4.446 124.797 120.500 -0.248 0.000 2.514 157 R HA 0.428 4.772 4.340 0.005 0.000 0.296 157 R C -0.516 175.774 176.300 -0.016 0.000 1.012 157 R CA -0.697 55.314 56.100 -0.148 0.000 0.897 157 R CB 1.188 31.359 30.300 -0.216 0.000 1.184 157 R HN 0.652 nan 8.270 nan 0.000 0.440 158 I N 4.833 125.405 120.570 0.004 0.000 2.304 158 I HA 0.259 4.432 4.170 0.005 0.000 0.291 158 I C 0.080 176.236 176.117 0.066 0.000 1.018 158 I CA -0.752 60.547 61.300 -0.001 0.000 1.260 158 I CB 0.431 38.419 38.000 -0.020 0.000 1.390 158 I HN 0.418 nan 8.210 nan 0.000 0.475 159 F N 4.731 124.684 119.950 0.006 0.000 2.399 159 F HA 0.633 5.163 4.527 0.005 0.000 0.334 159 F C 0.407 176.330 175.800 0.205 0.000 1.097 159 F CA -1.248 56.751 58.000 -0.001 0.000 1.076 159 F CB 0.416 39.340 39.000 -0.127 0.000 1.162 159 F HN 0.295 nan 8.300 nan 0.000 0.495 160 R N 1.448 122.312 120.500 0.607 0.000 2.583 160 R HA -0.050 4.293 4.340 0.005 0.000 0.274 160 R C -0.289 176.126 176.300 0.193 0.000 0.998 160 R CA -0.194 56.062 56.100 0.260 0.000 1.081 160 R CB -0.212 30.178 30.300 0.150 0.000 0.940 160 R HN 0.766 nan 8.270 nan 0.000 0.413 161 H N 3.553 122.594 119.070 -0.047 0.000 3.214 161 H HA -0.159 4.400 4.556 0.005 0.000 0.291 161 H C 0.275 175.596 175.328 -0.012 0.000 0.926 161 H CA 1.083 57.051 56.048 -0.133 0.000 1.409 161 H CB 0.078 29.706 29.762 -0.223 0.000 1.406 161 H HN 0.603 nan 8.280 nan 0.000 0.561 162 N N 2.047 120.508 118.700 -0.399 0.000 2.732 162 N HA -0.249 4.495 4.740 0.005 0.000 0.250 162 N C -0.913 174.566 175.510 -0.051 0.000 1.097 162 N CA 1.468 54.356 53.050 -0.269 0.000 0.812 162 N CB -0.969 37.197 38.487 -0.536 0.000 1.148 162 N HN 0.719 nan 8.380 nan 0.000 0.572 163 D N 0.557 121.021 120.400 0.107 0.000 2.500 163 D HA 0.308 4.951 4.640 0.005 0.000 0.219 163 D C 1.230 177.542 176.300 0.020 0.000 1.137 163 D CA -0.323 53.731 54.000 0.089 0.000 0.946 163 D CB 0.357 41.246 40.800 0.148 0.000 1.022 163 D HN -0.068 nan 8.370 nan 0.000 0.518 164 V N 3.248 123.103 119.914 -0.098 0.000 2.469 164 V HA -0.271 3.852 4.120 0.005 0.000 0.251 164 V C 2.364 178.352 176.094 -0.178 0.000 1.064 164 V CA 2.202 64.373 62.300 -0.215 0.000 1.066 164 V CB -0.452 31.266 31.823 -0.175 0.000 0.667 164 V HN 0.622 nan 8.190 nan 0.000 0.461 165 A N -1.349 121.424 122.820 -0.078 0.000 1.898 165 A HA -0.264 4.059 4.320 0.005 0.000 0.216 165 A C 2.200 179.780 177.584 -0.007 0.000 1.181 165 A CA 1.857 53.867 52.037 -0.046 0.000 0.620 165 A CB -0.881 18.111 19.000 -0.013 0.000 0.819 165 A HN 0.723 nan 8.150 nan 0.000 0.442 166 H N -0.989 118.037 119.070 -0.074 0.000 2.353 166 H HA -0.132 4.427 4.556 0.005 0.000 0.300 166 H C 2.051 177.322 175.328 -0.094 0.000 1.090 166 H CA 1.467 57.494 56.048 -0.034 0.000 1.327 166 H CB 0.009 29.803 29.762 0.053 0.000 1.383 166 H HN 0.359 nan 8.280 nan 0.000 0.508 167 L N 1.646 122.705 121.223 -0.273 0.000 2.012 167 L HA -0.194 4.149 4.340 0.005 0.000 0.210 167 L C 2.494 179.065 176.870 -0.498 0.000 1.073 167 L CA 1.575 56.080 54.840 -0.560 0.000 0.748 167 L CB -0.667 40.813 42.059 -0.965 0.000 0.891 167 L HN 0.171 nan 8.230 nan 0.000 0.431 168 R N -0.291 119.978 120.500 -0.384 0.000 2.081 168 R HA -0.198 4.146 4.340 0.005 0.000 0.235 168 R C 2.172 178.277 176.300 -0.324 0.000 1.131 168 R CA 1.644 57.514 56.100 -0.384 0.000 0.960 168 R CB -0.505 29.674 30.300 -0.201 0.000 0.856 168 R HN 0.716 nan 8.270 nan 0.000 0.436 169 E N 1.200 121.295 120.200 -0.175 0.000 2.110 169 E HA -0.193 4.161 4.350 0.005 0.000 0.193 169 E C 1.965 178.499 176.600 -0.109 0.000 0.988 169 E CA 1.046 57.392 56.400 -0.090 0.000 0.804 169 E CB -0.223 29.486 29.700 0.014 0.000 0.745 169 E HN 0.302 nan 8.360 nan 0.000 0.458 170 L N 0.647 121.774 121.223 -0.160 0.000 2.005 170 L HA -0.092 4.252 4.340 0.005 0.000 0.207 170 L C 2.848 179.671 176.870 -0.079 0.000 1.072 170 L CA 1.136 55.927 54.840 -0.082 0.000 0.744 170 L CB -0.347 41.683 42.059 -0.049 0.000 0.895 170 L HN 0.224 nan 8.230 nan 0.000 0.433 171 I N -0.226 120.117 120.570 -0.378 0.000 2.315 171 I HA -0.259 3.914 4.170 0.005 0.000 0.248 171 I C 2.514 178.361 176.117 -0.450 0.000 1.117 171 I CA 1.217 62.158 61.300 -0.599 0.000 1.404 171 I CB 0.022 37.307 38.000 -1.193 0.000 1.071 171 I HN 0.202 nan 8.210 nan 0.000 0.419 172 A N 0.320 122.868 122.820 -0.452 0.000 2.066 172 A HA 0.019 4.342 4.320 0.005 0.000 0.218 172 A C 2.328 179.895 177.584 -0.027 0.000 1.157 172 A CA 1.289 53.228 52.037 -0.162 0.000 0.670 172 A CB -0.654 18.307 19.000 -0.064 0.000 0.804 172 A HN 0.537 nan 8.150 nan 0.000 0.453 173 A N -0.605 122.190 122.820 -0.041 0.000 2.072 173 A HA 0.092 4.415 4.320 0.005 0.000 0.216 173 A C 0.725 178.323 177.584 0.025 0.000 1.156 173 A CA 0.430 52.470 52.037 0.005 0.000 0.701 173 A CB -0.093 18.912 19.000 0.008 0.000 0.816 173 A HN 0.422 nan 8.150 nan 0.000 0.458 174 D N 0.556 120.978 120.400 0.036 0.000 2.354 174 D HA 0.183 4.826 4.640 0.005 0.000 0.247 174 D C -0.559 175.776 176.300 0.058 0.000 1.138 174 D CA -0.227 53.808 54.000 0.058 0.000 0.958 174 D CB 0.544 41.412 40.800 0.114 0.000 1.144 174 D HN 0.157 nan 8.370 nan 0.000 0.458 175 D N 1.259 121.689 120.400 0.050 0.000 2.479 175 D HA -0.041 4.602 4.640 0.005 0.000 0.257 175 D C -1.457 174.878 176.300 0.057 0.000 1.230 175 D CA -1.039 52.989 54.000 0.046 0.000 0.912 175 D CB 0.809 41.630 40.800 0.035 0.000 1.130 175 D HN 0.021 nan 8.370 nan 0.000 0.515 176 P HA -0.075 nan 4.420 nan 0.000 0.228 176 P C 0.647 177.975 177.300 0.048 0.000 1.151 176 P CA 0.599 63.741 63.100 0.070 0.000 0.770 176 P CB 0.203 31.941 31.700 0.064 0.000 0.786 177 A N -0.335 122.506 122.820 0.035 0.000 2.178 177 A HA 0.410 4.734 4.320 0.005 0.000 0.211 177 A C 1.393 178.992 177.584 0.025 0.000 1.157 177 A CA 0.262 52.314 52.037 0.025 0.000 0.780 177 A CB -0.700 18.312 19.000 0.020 0.000 0.828 177 A HN 0.254 nan 8.150 nan 0.000 0.476 178 A N 1.718 124.559 122.820 0.034 0.000 2.440 178 A HA 0.526 4.850 4.320 0.005 0.000 0.251 178 A C -2.347 175.253 177.584 0.027 0.000 1.089 178 A CA -1.244 50.813 52.037 0.033 0.000 0.779 178 A CB -0.249 18.775 19.000 0.040 0.000 1.022 178 A HN 0.262 nan 8.150 nan 0.000 0.492 179 P HA 0.278 nan 4.420 nan 0.000 0.271 179 P C -0.814 176.484 177.300 -0.003 0.000 1.216 179 P CA 0.122 63.197 63.100 -0.042 0.000 0.776 179 P CB 0.634 32.286 31.700 -0.080 0.000 0.881 180 K N 1.938 122.336 120.400 -0.004 0.000 2.426 180 K HA 0.718 5.041 4.320 0.005 0.000 0.251 180 K C -0.927 175.716 176.600 0.071 0.000 0.941 180 K CA -0.934 55.417 56.287 0.107 0.000 0.808 180 K CB 2.371 34.976 32.500 0.175 0.000 1.265 180 K HN 0.372 nan 8.250 nan 0.000 0.432 181 L N 2.908 124.226 121.223 0.158 0.000 2.455 181 L HA 0.584 4.927 4.340 0.005 0.000 0.264 181 L C -1.738 175.281 176.870 0.249 0.000 0.968 181 L CA -0.661 54.265 54.840 0.143 0.000 0.827 181 L CB 1.503 43.622 42.059 0.100 0.000 1.317 181 L HN 0.613 nan 8.230 nan 0.000 0.407 182 I N 4.520 125.232 120.570 0.236 0.000 2.378 182 I HA 0.671 4.844 4.170 0.005 0.000 0.291 182 I C -0.146 176.219 176.117 0.413 0.000 0.992 182 I CA -0.527 60.963 61.300 0.317 0.000 1.154 182 I CB 1.866 39.968 38.000 0.171 0.000 1.315 182 I HN 0.702 nan 8.210 nan 0.000 0.448 183 A N 7.374 130.450 122.820 0.426 0.000 2.318 183 A HA 0.905 5.228 4.320 0.005 0.000 0.317 183 A C -0.862 177.024 177.584 0.503 0.000 1.159 183 A CA -0.340 51.916 52.037 0.364 0.000 0.799 183 A CB 0.703 19.735 19.000 0.053 0.000 1.194 183 A HN 0.677 nan 8.150 nan 0.000 0.479 184 F N -0.147 119.945 119.950 0.236 0.000 2.789 184 F HA 0.805 5.335 4.527 0.005 0.000 0.319 184 F C -0.757 175.091 175.800 0.080 0.000 1.168 184 F CA -1.080 57.065 58.000 0.242 0.000 0.934 184 F CB 0.843 40.054 39.000 0.352 0.000 1.375 184 F HN 0.466 nan 8.300 nan 0.000 0.480 185 E N 0.038 120.193 120.200 -0.075 0.000 2.244 185 E HA 0.410 4.763 4.350 0.005 0.000 0.266 185 E C -0.141 176.251 176.600 -0.345 0.000 0.914 185 E CA -0.375 55.720 56.400 -0.508 0.000 0.794 185 E CB 2.159 31.280 29.700 -0.965 0.000 1.210 185 E HN 0.735 nan 8.360 nan 0.000 0.414 186 S N 0.427 115.972 115.700 -0.258 0.000 2.362 186 S HA 0.001 4.474 4.470 0.005 0.000 0.221 186 S C 0.793 175.326 174.600 -0.112 0.000 1.032 186 S CA 0.146 58.318 58.200 -0.045 0.000 0.973 186 S CB 0.149 63.349 63.200 -0.000 0.000 0.849 186 S HN 0.228 nan 8.310 nan 0.000 0.465 187 V N 1.951 121.709 119.914 -0.260 0.000 2.407 187 V HA 0.433 4.556 4.120 0.005 0.000 0.291 187 V C -1.434 174.472 176.094 -0.313 0.000 1.018 187 V CA -1.017 61.084 62.300 -0.332 0.000 0.842 187 V CB 0.662 32.296 31.823 -0.315 0.000 0.996 187 V HN 0.356 nan 8.190 nan 0.000 0.426 188 Y N 2.604 122.831 120.300 -0.121 0.000 2.393 188 Y HA 0.152 4.705 4.550 0.005 0.000 0.338 188 Y C 1.967 177.746 175.900 -0.202 0.000 1.029 188 Y CA 0.228 58.273 58.100 -0.092 0.000 1.239 188 Y CB 1.397 39.836 38.460 -0.034 0.000 1.170 188 Y HN 0.813 nan 8.280 nan 0.000 0.515 189 S N 1.976 117.576 115.700 -0.166 0.000 2.402 189 S HA -0.228 4.245 4.470 0.005 0.000 0.233 189 S C 1.539 176.010 174.600 -0.214 0.000 1.030 189 S CA 1.419 59.355 58.200 -0.440 0.000 1.003 189 S CB -0.096 62.784 63.200 -0.534 0.000 0.813 189 S HN 0.682 nan 8.310 nan 0.000 0.477 190 M N 0.912 120.457 119.600 -0.092 0.000 2.657 190 M HA 0.201 4.685 4.480 0.005 0.000 0.262 190 M C 0.908 177.190 176.300 -0.030 0.000 1.213 190 M CA 0.788 56.052 55.300 -0.060 0.000 1.182 190 M CB -0.959 31.612 32.600 -0.047 0.000 1.303 190 M HN 0.156 nan 8.290 nan 0.000 0.501 191 D N 0.506 120.894 120.400 -0.020 0.000 2.249 191 D HA 0.132 4.775 4.640 0.005 0.000 0.205 191 D C 1.395 177.754 176.300 0.098 0.000 0.962 191 D CA 1.240 55.268 54.000 0.046 0.000 0.860 191 D CB 0.028 40.821 40.800 -0.011 0.000 0.955 191 D HN 0.511 nan 8.370 nan 0.000 0.505 192 G N 1.696 110.487 108.800 -0.014 0.000 2.147 192 G HA2 -0.234 3.730 3.960 0.005 0.000 0.244 192 G HA3 -0.234 3.730 3.960 0.005 0.000 0.244 192 G C -0.160 174.661 174.900 -0.132 0.000 1.005 192 G CA 0.528 45.565 45.100 -0.105 0.000 0.713 192 G HN 0.448 nan 8.290 nan 0.000 0.515 193 D N -0.435 119.904 120.400 -0.101 0.000 2.385 193 D HA 0.667 5.311 4.640 0.005 0.000 0.254 193 D C -0.172 176.041 176.300 -0.146 0.000 1.053 193 D CA -1.080 52.836 54.000 -0.139 0.000 0.992 193 D CB 0.784 41.348 40.800 -0.394 0.000 1.145 193 D HN 0.003 nan 8.370 nan 0.000 0.523 194 F N -0.599 119.412 119.950 0.101 0.000 2.421 194 F HA 0.499 5.029 4.527 0.005 0.000 0.337 194 F C 1.341 177.250 175.800 0.183 0.000 1.105 194 F CA -0.625 57.440 58.000 0.109 0.000 1.049 194 F CB 1.882 40.903 39.000 0.036 0.000 1.139 194 F HN 0.395 nan 8.300 nan 0.000 0.479 195 G N 2.159 111.221 108.800 0.437 0.000 2.444 195 G HA2 0.434 4.397 3.960 0.005 0.000 0.268 195 G HA3 0.434 4.397 3.960 0.005 0.000 0.268 195 G C -2.587 172.473 174.900 0.267 0.000 1.203 195 G CA -1.410 43.959 45.100 0.448 0.000 0.835 195 G HN 0.409 nan 8.290 nan 0.000 0.543 196 P HA 0.178 nan 4.420 nan 0.000 0.238 196 P C 1.210 178.473 177.300 -0.062 0.000 1.794 196 P CA -0.362 62.740 63.100 0.003 0.000 1.088 196 P CB 0.203 31.862 31.700 -0.067 0.000 1.923 197 I N 1.155 121.773 120.570 0.080 0.000 2.118 197 I HA -0.353 3.820 4.170 0.005 0.000 0.241 197 I C 2.525 178.642 176.117 -0.001 0.000 1.070 197 I CA 1.718 63.091 61.300 0.121 0.000 1.327 197 I CB -0.650 37.498 38.000 0.248 0.000 1.034 197 I HN 0.169 nan 8.210 nan 0.000 0.405 198 K N 1.549 121.950 120.400 0.002 0.000 2.001 198 K HA -0.252 4.071 4.320 0.005 0.000 0.214 198 K C 1.894 178.455 176.600 -0.065 0.000 1.050 198 K CA 2.000 58.274 56.287 -0.021 0.000 0.934 198 K CB -0.232 32.262 32.500 -0.010 0.000 0.718 198 K HN 0.250 nan 8.250 nan 0.000 0.443 199 E N 0.115 120.261 120.200 -0.090 0.000 2.085 199 E HA -0.153 4.200 4.350 0.005 0.000 0.194 199 E C 2.070 178.563 176.600 -0.179 0.000 0.994 199 E CA 1.752 58.080 56.400 -0.120 0.000 0.801 199 E CB -0.198 29.427 29.700 -0.126 0.000 0.743 199 E HN 0.372 nan 8.360 nan 0.000 0.453 200 I N 0.054 120.463 120.570 -0.269 0.000 2.202 200 I HA -0.308 3.865 4.170 0.005 0.000 0.242 200 I C 2.060 178.054 176.117 -0.205 0.000 1.091 200 I CA 0.694 61.776 61.300 -0.363 0.000 1.368 200 I CB -0.164 37.392 38.000 -0.740 0.000 1.058 200 I HN 0.241 nan 8.210 nan 0.000 0.410 201 C N 0.591 119.817 119.300 -0.124 0.000 2.413 201 C HA -0.187 4.277 4.460 0.005 0.000 0.276 201 C C 2.448 177.401 174.990 -0.063 0.000 1.248 201 C CA 0.794 59.775 59.018 -0.062 0.000 1.742 201 C CB -1.062 26.651 27.740 -0.046 0.000 2.017 201 C HN 0.527 nan 8.230 nan 0.000 0.481 202 D N 0.844 121.204 120.400 -0.067 0.000 2.104 202 D HA -0.110 4.533 4.640 0.005 0.000 0.194 202 D C 1.892 178.173 176.300 -0.031 0.000 0.994 202 D CA 1.262 55.232 54.000 -0.050 0.000 0.830 202 D CB -0.447 40.323 40.800 -0.049 0.000 0.959 202 D HN 0.455 nan 8.370 nan 0.000 0.452 203 I N 1.184 121.728 120.570 -0.044 0.000 2.163 203 I HA -0.287 3.886 4.170 0.005 0.000 0.243 203 I C 2.494 178.657 176.117 0.076 0.000 1.085 203 I CA 1.227 62.540 61.300 0.021 0.000 1.347 203 I CB -0.216 37.693 38.000 -0.152 0.000 1.044 203 I HN -0.070 nan 8.210 nan 0.000 0.408 204 A N -0.043 122.760 122.820 -0.029 0.000 1.940 204 A HA -0.287 4.037 4.320 0.005 0.000 0.219 204 A C 2.305 179.894 177.584 0.008 0.000 1.176 204 A CA 2.097 54.127 52.037 -0.012 0.000 0.631 204 A CB -0.646 18.339 19.000 -0.024 0.000 0.814 204 A HN 0.520 nan 8.150 nan 0.000 0.446 205 E N -0.609 119.582 120.200 -0.015 0.000 2.072 205 E HA -0.194 4.159 4.350 0.005 0.000 0.190 205 E C 2.025 178.585 176.600 -0.068 0.000 0.982 205 E CA 1.040 57.418 56.400 -0.037 0.000 0.803 205 E CB -0.131 29.543 29.700 -0.043 0.000 0.755 205 E HN 0.739 nan 8.360 nan 0.000 0.453 206 E N -0.800 119.349 120.200 -0.085 0.000 2.110 206 E HA -0.164 4.189 4.350 0.005 0.000 0.193 206 E C 0.899 177.222 176.600 -0.462 0.000 0.988 206 E CA 0.969 57.206 56.400 -0.272 0.000 0.804 206 E CB 0.056 29.574 29.700 -0.304 0.000 0.745 206 E HN 0.282 nan 8.360 nan 0.000 0.458 207 F N -0.901 118.987 119.950 -0.103 0.000 2.653 207 F HA 0.314 4.844 4.527 0.005 0.000 0.304 207 F C 1.108 176.856 175.800 -0.088 0.000 1.092 207 F CA 0.375 58.313 58.000 -0.103 0.000 1.279 207 F CB 1.274 40.187 39.000 -0.145 0.000 1.044 207 F HN 0.051 nan 8.300 nan 0.000 0.564 208 G N 1.396 110.214 108.800 0.031 0.000 2.272 208 G HA2 -0.052 3.911 3.960 0.005 0.000 0.280 208 G HA3 -0.052 3.911 3.960 0.005 0.000 0.280 208 G C 0.047 174.942 174.900 -0.008 0.000 1.067 208 G CA 0.066 45.163 45.100 -0.006 0.000 0.902 208 G HN 0.661 nan 8.290 nan 0.000 0.500 209 A N -0.538 122.283 122.820 0.002 0.000 2.320 209 A HA 0.881 5.204 4.320 0.005 0.000 0.334 209 A C 0.464 178.036 177.584 -0.020 0.000 1.147 209 A CA -0.728 51.302 52.037 -0.011 0.000 0.820 209 A CB 1.041 20.037 19.000 -0.006 0.000 1.218 209 A HN 0.763 nan 8.150 nan 0.000 0.482 210 L N 1.090 122.298 121.223 -0.024 0.000 2.395 210 L HA 0.413 4.756 4.340 0.005 0.000 0.269 210 L C 0.658 177.565 176.870 0.062 0.000 1.133 210 L CA -0.265 54.572 54.840 -0.005 0.000 0.812 210 L CB 1.317 43.362 42.059 -0.023 0.000 1.125 210 L HN 0.864 nan 8.230 nan 0.000 0.452 211 T N -0.973 113.614 114.554 0.055 0.000 2.797 211 T HA 0.417 4.770 4.350 0.005 0.000 0.279 211 T C -0.945 173.793 174.700 0.065 0.000 0.991 211 T CA -0.607 61.561 62.100 0.114 0.000 0.979 211 T CB 1.298 70.219 68.868 0.089 0.000 0.943 211 T HN 0.377 nan 8.240 nan 0.000 0.444 212 Y N 3.363 123.639 120.300 -0.040 0.000 2.363 212 Y HA 0.630 5.183 4.550 0.006 0.000 0.325 212 Y C -1.202 174.481 175.900 -0.362 0.000 0.984 212 Y CA -1.714 56.290 58.100 -0.159 0.000 1.248 212 Y CB 0.909 39.333 38.460 -0.060 0.000 1.116 212 Y HN 0.879 nan 8.280 nan 0.000 0.470 213 I N 6.207 126.385 120.570 -0.653 0.000 2.378 213 I HA 0.251 4.424 4.170 0.005 0.000 0.291 213 I C -0.979 174.829 176.117 -0.516 0.000 0.992 213 I CA -0.615 60.214 61.300 -0.785 0.000 1.154 213 I CB 0.850 38.332 38.000 -0.864 0.000 1.315 213 I HN 0.604 nan 8.210 nan 0.000 0.448 214 D N 7.626 127.812 120.400 -0.357 0.000 2.347 214 D HA 0.130 4.773 4.640 0.005 0.000 0.235 214 D C -0.142 176.035 176.300 -0.206 0.000 1.149 214 D CA 0.092 53.955 54.000 -0.228 0.000 0.850 214 D CB 1.118 41.842 40.800 -0.126 0.000 1.061 214 D HN 0.507 nan 8.370 nan 0.000 0.487 215 E N 3.191 123.314 120.200 -0.128 0.000 2.585 215 E HA 0.062 4.416 4.350 0.005 0.000 0.206 215 E C 1.544 178.123 176.600 -0.035 0.000 1.007 215 E CA -0.147 56.232 56.400 -0.035 0.000 1.028 215 E CB 1.053 30.814 29.700 0.101 0.000 1.087 215 E HN 0.356 nan 8.360 nan 0.000 0.455 216 V N 0.746 120.593 119.914 -0.111 0.000 2.392 216 V HA -0.235 3.889 4.120 0.005 0.000 0.249 216 V C 1.487 177.443 176.094 -0.230 0.000 1.059 216 V CA 1.537 63.722 62.300 -0.191 0.000 1.051 216 V CB -0.472 31.182 31.823 -0.281 0.000 0.658 216 V HN 0.471 nan 8.190 nan 0.000 0.455 217 H N -1.409 117.660 119.070 -0.002 0.000 2.568 217 H HA 0.538 5.097 4.556 0.005 0.000 0.302 217 H C 1.177 176.541 175.328 0.061 0.000 1.065 217 H CA 0.728 56.813 56.048 0.062 0.000 1.140 217 H CB 0.516 30.321 29.762 0.072 0.000 1.474 217 H HN 0.468 nan 8.280 nan 0.000 0.545 218 A N 0.567 123.451 122.820 0.108 0.000 1.817 218 A HA 0.093 4.416 4.320 0.005 0.000 0.204 218 A C 0.944 178.629 177.584 0.168 0.000 1.741 218 A CA 0.230 52.403 52.037 0.226 0.000 1.196 218 A CB -0.156 18.916 19.000 0.120 0.000 1.211 218 A HN 0.108 nan 8.150 nan 0.000 0.450 219 V N -0.857 119.097 119.914 0.066 0.000 2.694 219 V HA 0.474 4.597 4.120 0.005 0.000 0.306 219 V C 1.293 177.192 176.094 -0.324 0.000 1.054 219 V CA 0.650 62.957 62.300 0.013 0.000 1.161 219 V CB -0.071 31.875 31.823 0.206 0.000 0.916 219 V HN 2.041 nan 8.190 nan 0.000 0.490 220 G N 3.191 111.812 108.800 -0.298 0.000 2.284 220 G HA2 -0.322 3.641 3.960 0.005 0.000 0.247 220 G HA3 -0.322 3.641 3.960 0.005 0.000 0.247 220 G C 0.511 175.275 174.900 -0.226 0.000 1.012 220 G CA 0.745 45.604 45.100 -0.402 0.000 0.618 220 G HN 0.798 nan 8.290 nan 0.000 0.521 221 M N -1.074 118.389 119.600 -0.229 0.000 2.379 221 M HA 0.442 4.926 4.480 0.005 0.000 0.265 221 M C -0.013 175.955 176.300 -0.552 0.000 1.095 221 M CA 0.358 55.409 55.300 -0.415 0.000 1.075 221 M CB 0.813 33.024 32.600 -0.649 0.000 1.443 221 M HN 0.182 nan 8.290 nan 0.000 0.519 222 Y N 0.140 120.420 120.300 -0.033 0.000 2.545 222 Y HA 0.690 5.243 4.550 0.005 0.000 0.348 222 Y C 0.562 176.479 175.900 0.028 0.000 1.002 222 Y CA -1.109 57.009 58.100 0.030 0.000 1.039 222 Y CB 1.687 40.208 38.460 0.102 0.000 1.271 222 Y HN 0.208 nan 8.280 nan 0.000 0.467 223 G N 2.074 110.984 108.800 0.184 0.000 2.705 223 G HA2 -0.134 3.829 3.960 0.005 0.000 0.686 223 G HA3 -0.134 3.829 3.960 0.005 0.000 0.686 223 G C -2.371 172.556 174.900 0.046 0.000 1.285 223 G CA -0.796 44.368 45.100 0.107 0.000 0.800 223 G HN 0.463 nan 8.290 nan 0.000 0.611 224 P HA -0.031 nan 4.420 nan 0.000 0.226 224 P C 1.126 178.417 177.300 -0.015 0.000 1.153 224 P CA 1.064 64.165 63.100 0.003 0.000 0.777 224 P CB 0.115 31.816 31.700 0.002 0.000 0.794 225 R N -1.510 118.982 120.500 -0.012 0.000 2.543 225 R HA 0.369 4.712 4.340 0.005 0.000 0.323 225 R C 1.051 177.345 176.300 -0.009 0.000 1.002 225 R CA 0.447 56.530 56.100 -0.028 0.000 1.106 225 R CB 0.079 30.352 30.300 -0.046 0.000 1.280 225 R HN 0.080 nan 8.270 nan 0.000 0.549 226 G N 0.853 109.657 108.800 0.006 0.000 2.153 226 G HA2 -0.366 3.598 3.960 0.005 0.000 0.252 226 G HA3 -0.366 3.598 3.960 0.005 0.000 0.252 226 G C 0.834 175.759 174.900 0.041 0.000 0.994 226 G CA 0.356 45.471 45.100 0.025 0.000 0.698 226 G HN 0.430 nan 8.290 nan 0.000 0.521 227 A N -0.628 122.188 122.820 -0.007 0.000 2.209 227 A HA 0.583 4.906 4.320 0.005 0.000 0.212 227 A C 2.129 179.748 177.584 0.060 0.000 1.158 227 A CA 1.954 53.934 52.037 -0.094 0.000 0.742 227 A CB -0.251 18.648 19.000 -0.168 0.000 0.790 227 A HN 2.665 nan 8.150 nan 0.000 0.472 228 G N -2.620 106.264 108.800 0.140 0.000 2.434 228 G HA2 0.003 3.967 3.960 0.005 0.000 0.671 228 G HA3 0.003 3.967 3.960 0.005 0.000 0.671 228 G C 0.461 175.496 174.900 0.226 0.000 1.280 228 G CA -0.382 44.847 45.100 0.215 0.000 0.975 228 G HN 0.511 nan 8.290 nan 0.000 0.510 229 V N 0.979 121.005 119.914 0.187 0.000 2.343 229 V HA -0.010 4.113 4.120 0.005 0.000 0.247 229 V C 3.425 179.619 176.094 0.167 0.000 1.051 229 V CA 3.436 65.823 62.300 0.144 0.000 1.036 229 V CB -1.293 30.595 31.823 0.109 0.000 0.654 229 V HN 1.767 nan 8.190 nan 0.000 0.451 230 A N -0.562 122.389 122.820 0.218 0.000 1.940 230 A HA -0.301 4.022 4.320 0.005 0.000 0.219 230 A C 2.312 180.023 177.584 0.212 0.000 1.176 230 A CA 2.154 54.337 52.037 0.244 0.000 0.631 230 A CB -0.503 18.731 19.000 0.389 0.000 0.814 230 A HN 0.618 nan 8.150 nan 0.000 0.446 231 E N -0.618 119.696 120.200 0.190 0.000 2.072 231 E HA -0.208 4.145 4.350 0.005 0.000 0.191 231 E C 2.356 179.028 176.600 0.120 0.000 0.985 231 E CA 0.783 57.267 56.400 0.141 0.000 0.801 231 E CB -0.180 29.576 29.700 0.093 0.000 0.750 231 E HN 0.508 nan 8.360 nan 0.000 0.452 232 R N 0.897 121.475 120.500 0.130 0.000 2.083 232 R HA -0.163 4.180 4.340 0.005 0.000 0.237 232 R C 0.902 177.252 176.300 0.083 0.000 1.137 232 R CA 1.902 58.069 56.100 0.112 0.000 0.951 232 R CB -0.293 30.094 30.300 0.146 0.000 0.851 232 R HN 0.166 nan 8.270 nan 0.000 0.434 233 D N -0.738 119.714 120.400 0.087 0.000 2.349 233 D HA 0.082 4.725 4.640 0.005 0.000 0.224 233 D C 0.645 177.002 176.300 0.096 0.000 1.029 233 D CA 0.920 54.963 54.000 0.072 0.000 0.879 233 D CB 0.087 40.924 40.800 0.062 0.000 0.906 233 D HN 0.538 nan 8.370 nan 0.000 0.528 234 G N 1.324 110.195 108.800 0.118 0.000 2.295 234 G HA2 -0.276 3.688 3.960 0.005 0.000 0.287 234 G HA3 -0.276 3.688 3.960 0.005 0.000 0.287 234 G C 0.593 175.638 174.900 0.242 0.000 1.055 234 G CA 0.128 45.317 45.100 0.149 0.000 0.922 234 G HN 0.433 nan 8.290 nan 0.000 0.503 235 L N -1.304 120.052 121.223 0.223 0.000 3.069 235 L HA 0.356 4.699 4.340 0.005 0.000 0.271 235 L C 2.544 179.497 176.870 0.138 0.000 1.201 235 L CA -0.300 54.630 54.840 0.149 0.000 1.015 235 L CB -0.056 42.053 42.059 0.084 0.000 1.371 235 L HN 0.308 nan 8.230 nan 0.000 0.574 236 M N 0.338 120.127 119.600 0.316 0.000 2.213 236 M HA -0.163 4.320 4.480 0.005 0.000 0.263 236 M C 2.315 178.798 176.300 0.304 0.000 1.062 236 M CA 1.564 57.119 55.300 0.426 0.000 1.105 236 M CB -0.533 32.316 32.600 0.415 0.000 1.385 236 M HN 0.480 nan 8.290 nan 0.000 0.417 237 H N -0.368 118.797 119.070 0.158 0.000 2.546 237 H HA 0.026 4.585 4.556 0.005 0.000 0.277 237 H C 1.296 176.666 175.328 0.070 0.000 1.004 237 H CA 0.706 56.820 56.048 0.110 0.000 1.231 237 H CB -0.472 29.337 29.762 0.079 0.000 1.382 237 H HN 0.413 nan 8.280 nan 0.000 0.580 238 R N 0.340 120.566 120.500 -0.458 0.000 2.300 238 R HA 0.226 4.569 4.340 0.005 0.000 0.199 238 R C -0.014 176.187 176.300 -0.165 0.000 0.920 238 R CA -0.139 55.768 56.100 -0.321 0.000 1.046 238 R CB 0.766 30.847 30.300 -0.365 0.000 0.984 238 R HN 0.149 nan 8.270 nan 0.000 0.493 239 I N 1.783 122.245 120.570 -0.180 0.000 2.315 239 I HA 0.032 4.205 4.170 0.005 0.000 0.291 239 I C 0.812 176.758 176.117 -0.285 0.000 1.006 239 I CA -0.145 60.963 61.300 -0.321 0.000 1.265 239 I CB 1.368 38.925 38.000 -0.740 0.000 1.387 239 I HN 0.001 nan 8.210 nan 0.000 0.475 240 D N 5.963 126.239 120.400 -0.206 0.000 2.103 240 D HA 0.048 4.691 4.640 0.005 0.000 0.199 240 D C 0.540 176.750 176.300 -0.150 0.000 0.978 240 D CA 1.666 55.598 54.000 -0.114 0.000 0.829 240 D CB 0.694 41.472 40.800 -0.037 0.000 0.981 240 D HN 0.377 nan 8.370 nan 0.000 0.464 241 I N 0.173 120.569 120.570 -0.290 0.000 2.533 241 I HA 0.219 4.393 4.170 0.005 0.000 0.290 241 I C -0.982 174.728 176.117 -0.679 0.000 1.056 241 I CA -0.753 60.343 61.300 -0.340 0.000 1.057 241 I CB 2.103 39.952 38.000 -0.250 0.000 1.240 241 I HN -0.299 nan 8.210 nan 0.000 0.423 242 F N 4.604 124.318 119.950 -0.392 0.000 2.422 242 F HA 0.399 4.929 4.527 0.005 0.000 0.333 242 F C 0.491 175.998 175.800 -0.488 0.000 1.095 242 F CA -0.429 57.274 58.000 -0.496 0.000 1.038 242 F CB 1.285 39.914 39.000 -0.618 0.000 1.156 242 F HN 0.415 nan 8.300 nan 0.000 0.483 243 N N 1.461 119.941 118.700 -0.368 0.000 2.314 243 N HA 0.668 5.411 4.740 0.005 0.000 0.294 243 N C -0.903 174.330 175.510 -0.461 0.000 1.029 243 N CA -0.176 52.632 53.050 -0.404 0.000 0.845 243 N CB 1.943 40.228 38.487 -0.336 0.000 1.321 243 N HN 0.813 nan 8.380 nan 0.000 0.481 244 G N 0.311 108.541 108.800 -0.949 0.000 2.694 244 G HA2 0.454 4.417 3.960 0.005 0.000 0.290 244 G HA3 0.454 4.417 3.960 0.005 0.000 0.290 244 G C -1.442 173.049 174.900 -0.682 0.000 1.386 244 G CA -0.300 44.311 45.100 -0.816 0.000 0.872 244 G HN 0.434 nan 8.290 nan 0.000 0.475 245 T N -0.657 113.776 114.554 -0.201 0.000 2.932 245 T HA 0.483 4.837 4.350 0.005 0.000 0.289 245 T C 0.082 174.923 174.700 0.235 0.000 1.039 245 T CA -0.504 61.570 62.100 -0.043 0.000 1.024 245 T CB 1.277 70.083 68.868 -0.104 0.000 1.090 245 T HN 0.129 nan 8.240 nan 0.000 0.496 246 L N 2.953 124.305 121.223 0.215 0.000 2.693 246 L HA 0.499 4.842 4.340 0.005 0.000 0.235 246 L C 2.045 179.042 176.870 0.211 0.000 1.127 246 L CA 0.523 55.541 54.840 0.297 0.000 0.914 246 L CB -0.482 41.705 42.059 0.213 0.000 1.193 246 L HN 0.818 nan 8.230 nan 0.000 0.502 247 A N -1.621 121.256 122.820 0.095 0.000 2.238 247 A HA 0.114 4.437 4.320 0.005 0.000 0.210 247 A C 1.868 179.479 177.584 0.046 0.000 1.179 247 A CA 0.582 52.662 52.037 0.073 0.000 0.827 247 A CB 0.145 19.139 19.000 -0.011 0.000 0.856 247 A HN 0.192 nan 8.150 nan 0.000 0.488 248 K N -0.799 119.619 120.400 0.030 0.000 3.956 248 K HA 0.578 4.902 4.320 0.005 0.000 0.194 248 K C 2.039 178.672 176.600 0.054 0.000 1.153 248 K CA 0.655 56.942 56.287 -0.001 0.000 1.676 248 K CB -0.501 32.008 32.500 0.014 0.000 2.322 248 K HN 0.066 nan 8.250 nan 0.000 0.493 249 A N 0.355 123.226 122.820 0.086 0.000 1.986 249 A HA -0.186 4.137 4.320 0.005 0.000 0.220 249 A C 1.878 179.409 177.584 -0.089 0.000 1.171 249 A CA 1.751 53.771 52.037 -0.029 0.000 0.640 249 A CB -0.929 17.930 19.000 -0.236 0.000 0.811 249 A HN 0.472 nan 8.150 nan 0.000 0.451 250 Y N -0.807 119.544 120.300 0.087 0.000 2.571 250 Y HA 0.237 4.790 4.550 0.005 0.000 0.294 250 Y C 2.120 178.055 175.900 0.058 0.000 1.141 250 Y CA 0.197 58.335 58.100 0.063 0.000 1.308 250 Y CB -0.666 37.836 38.460 0.070 0.000 1.002 250 Y HN 0.484 nan 8.280 nan 0.000 0.551 251 G N -1.005 107.906 108.800 0.186 0.000 2.162 251 G HA2 -0.278 3.685 3.960 0.005 0.000 0.260 251 G HA3 -0.278 3.685 3.960 0.005 0.000 0.260 251 G C 0.514 175.501 174.900 0.145 0.000 0.976 251 G CA 0.552 45.739 45.100 0.145 0.000 0.655 251 G HN 0.265 nan 8.290 nan 0.000 0.533 252 V N -1.568 118.448 119.914 0.170 0.000 5.707 252 V HA 0.941 5.065 4.120 0.005 0.000 0.154 252 V C 0.120 176.380 176.094 0.276 0.000 1.079 252 V CA 0.581 62.987 62.300 0.178 0.000 1.339 252 V CB 0.575 32.483 31.823 0.142 0.000 2.372 252 V HN 0.596 nan 8.190 nan 0.000 0.319 253 F N -0.856 119.134 119.950 0.066 0.000 2.719 253 F HA 0.673 5.203 4.527 0.005 0.000 0.309 253 F C -0.085 175.772 175.800 0.095 0.000 1.138 253 F CA 0.426 58.465 58.000 0.064 0.000 0.943 253 F CB 1.494 40.517 39.000 0.039 0.000 1.304 253 F HN 0.895 nan 8.300 nan 0.000 0.445 254 G N 1.114 109.570 108.800 -0.573 0.000 2.612 254 G HA2 0.490 4.454 3.960 0.005 0.000 0.686 254 G HA3 0.490 4.454 3.960 0.005 0.000 0.686 254 G C -0.878 173.974 174.900 -0.081 0.000 1.274 254 G CA -0.218 44.740 45.100 -0.237 0.000 0.849 254 G HN 1.803 nan 8.290 nan 0.000 0.595 255 G N -1.356 107.486 108.800 0.071 0.000 2.788 255 G HA2 1.126 5.089 3.960 0.005 0.000 0.293 255 G HA3 1.126 5.089 3.960 0.005 0.000 0.293 255 G C -0.979 174.121 174.900 0.334 0.000 1.392 255 G CA 0.372 45.537 45.100 0.108 0.000 0.810 255 G HN 2.290 nan 8.290 nan 0.000 0.508 256 Y N -1.782 118.644 120.300 0.211 0.000 2.713 256 Y HA 0.757 5.310 4.550 0.005 0.000 0.335 256 Y C -0.962 175.069 175.900 0.219 0.000 1.222 256 Y CA -1.744 56.540 58.100 0.307 0.000 1.061 256 Y CB 1.066 39.653 38.460 0.212 0.000 1.314 256 Y HN 0.857 nan 8.280 nan 0.000 0.453 257 I N 0.503 121.382 120.570 0.515 0.000 2.740 257 I HA 1.045 5.218 4.170 0.005 0.000 0.303 257 I C -1.169 175.207 176.117 0.432 0.000 1.044 257 I CA -1.265 60.240 61.300 0.341 0.000 1.064 257 I CB 2.298 40.425 38.000 0.210 0.000 1.249 257 I HN 0.998 nan 8.210 nan 0.000 0.433 258 A N 4.018 127.039 122.820 0.335 0.000 2.356 258 A HA 0.999 5.322 4.320 0.005 0.000 0.310 258 A C -0.491 177.214 177.584 0.201 0.000 1.075 258 A CA 0.032 52.229 52.037 0.267 0.000 0.746 258 A CB 1.394 20.577 19.000 0.305 0.000 1.221 258 A HN 1.529 nan 8.150 nan 0.000 0.443 259 A N 0.832 123.744 122.820 0.153 0.000 2.483 259 A HA 0.838 5.161 4.320 0.005 0.000 0.306 259 A C 0.159 177.801 177.584 0.097 0.000 1.137 259 A CA 0.171 52.276 52.037 0.113 0.000 0.626 259 A CB -0.258 18.793 19.000 0.086 0.000 1.352 259 A HN 2.285 nan 8.150 nan 0.000 0.508 260 S N -0.064 115.686 115.700 0.082 0.000 2.584 260 S HA 0.454 4.927 4.470 0.005 0.000 0.270 260 S C 1.326 175.961 174.600 0.058 0.000 1.346 260 S CA 0.369 58.610 58.200 0.069 0.000 1.018 260 S CB 1.047 64.287 63.200 0.067 0.000 0.899 260 S HN 2.188 nan 8.310 nan 0.000 0.542 261 A N 2.487 125.334 122.820 0.045 0.000 1.908 261 A HA -0.105 4.218 4.320 0.005 0.000 0.218 261 A C 2.397 179.998 177.584 0.028 0.000 1.181 261 A CA 1.546 53.601 52.037 0.030 0.000 0.627 261 A CB -0.783 18.231 19.000 0.022 0.000 0.818 261 A HN 0.937 nan 8.150 nan 0.000 0.445 262 R N -1.810 118.713 120.500 0.039 0.000 2.097 262 R HA -0.209 4.134 4.340 0.005 0.000 0.236 262 R C 2.292 178.618 176.300 0.045 0.000 1.135 262 R CA 1.972 58.097 56.100 0.043 0.000 0.934 262 R CB -0.452 29.882 30.300 0.057 0.000 0.846 262 R HN 0.561 nan 8.270 nan 0.000 0.431 263 M N 0.451 120.089 119.600 0.064 0.000 2.073 263 M HA -0.171 4.312 4.480 0.005 0.000 0.258 263 M C 2.068 178.398 176.300 0.050 0.000 1.070 263 M CA 1.674 57.018 55.300 0.074 0.000 1.103 263 M CB -0.291 32.373 32.600 0.105 0.000 1.321 263 M HN -0.016 nan 8.290 nan 0.000 0.405 264 V N 0.512 120.450 119.914 0.039 0.000 2.287 264 V HA -0.312 3.811 4.120 0.005 0.000 0.248 264 V C 2.202 178.263 176.094 -0.056 0.000 1.053 264 V CA 2.389 64.689 62.300 0.001 0.000 1.027 264 V CB -1.038 30.785 31.823 0.000 0.000 0.646 264 V HN 0.536 nan 8.190 nan 0.000 0.447 265 D N -0.175 120.206 120.400 -0.033 0.000 2.123 265 D HA -0.141 4.502 4.640 0.005 0.000 0.196 265 D C 2.137 178.431 176.300 -0.009 0.000 0.992 265 D CA 1.619 55.595 54.000 -0.041 0.000 0.833 265 D CB -0.146 40.648 40.800 -0.011 0.000 0.954 265 D HN 0.398 nan 8.370 nan 0.000 0.455 266 A N -0.095 122.743 122.820 0.031 0.000 1.858 266 A HA -0.116 4.207 4.320 0.005 0.000 0.216 266 A C 2.601 180.267 177.584 0.136 0.000 1.190 266 A CA 1.702 53.799 52.037 0.100 0.000 0.617 266 A CB -0.885 18.108 19.000 -0.011 0.000 0.827 266 A HN 0.181 nan 8.150 nan 0.000 0.443 267 V N 0.395 120.338 119.914 0.048 0.000 2.343 267 V HA -0.268 3.856 4.120 0.005 0.000 0.247 267 V C 2.672 178.756 176.094 -0.017 0.000 1.051 267 V CA 2.278 64.618 62.300 0.066 0.000 1.036 267 V CB -0.883 30.997 31.823 0.094 0.000 0.654 267 V HN 0.680 nan 8.190 nan 0.000 0.451 268 R N 0.235 120.604 120.500 -0.218 0.000 2.096 268 R HA -0.184 4.159 4.340 0.005 0.000 0.240 268 R C 2.265 178.440 176.300 -0.209 0.000 1.139 268 R CA 2.202 57.974 56.100 -0.546 0.000 0.952 268 R CB -0.311 29.665 30.300 -0.540 0.000 0.854 268 R HN 0.509 nan 8.270 nan 0.000 0.436 269 S N -0.912 114.742 115.700 -0.076 0.000 2.489 269 S HA -0.015 4.458 4.470 0.005 0.000 0.228 269 S C 0.815 175.310 174.600 -0.175 0.000 0.995 269 S CA 0.589 58.723 58.200 -0.110 0.000 0.934 269 S CB 0.066 63.183 63.200 -0.138 0.000 0.771 269 S HN 0.427 nan 8.310 nan 0.000 0.522 270 Y N 0.598 120.901 120.300 0.006 0.000 2.483 270 Y HA 0.488 5.040 4.550 0.004 0.000 0.258 270 Y C 1.040 176.999 175.900 0.098 0.000 1.083 270 Y CA -0.434 57.690 58.100 0.040 0.000 1.283 270 Y CB 0.227 38.689 38.460 0.004 0.000 1.178 270 Y HN 0.111 nan 8.280 nan 0.000 0.515 271 A N 1.685 124.664 122.820 0.266 0.000 2.350 271 A HA 0.276 4.599 4.320 0.005 0.000 0.293 271 A C -1.818 175.967 177.584 0.335 0.000 1.231 271 A CA -1.257 50.958 52.037 0.296 0.000 0.883 271 A CB 0.091 19.298 19.000 0.344 0.000 1.133 271 A HN 0.095 nan 8.150 nan 0.000 0.533 272 P HA -0.119 nan 4.420 nan 0.000 0.218 272 P C 1.565 179.130 177.300 0.443 0.000 1.148 272 P CA 1.775 65.172 63.100 0.496 0.000 0.822 272 P CB 0.212 32.129 31.700 0.361 0.000 0.784 273 G N -2.105 106.912 108.800 0.361 0.000 2.679 273 G HA2 -0.199 3.764 3.960 0.005 0.000 0.212 273 G HA3 -0.199 3.764 3.960 0.005 0.000 0.212 273 G C 1.089 176.234 174.900 0.408 0.000 1.137 273 G CA 0.035 45.344 45.100 0.348 0.000 0.787 273 G HN 0.245 nan 8.290 nan 0.000 0.534 274 F N 0.403 120.507 119.950 0.256 0.000 2.453 274 F HA 0.338 4.868 4.527 0.005 0.000 0.284 274 F C 2.227 178.001 175.800 -0.045 0.000 1.065 274 F CA 0.054 58.088 58.000 0.056 0.000 1.411 274 F CB 0.069 39.001 39.000 -0.114 0.000 1.131 274 F HN 0.042 nan 8.300 nan 0.000 0.582 275 I N -0.259 120.333 120.570 0.036 0.000 2.179 275 I HA -0.261 3.912 4.170 0.005 0.000 0.242 275 I C 1.045 176.887 176.117 -0.460 0.000 1.088 275 I CA 1.474 62.589 61.300 -0.309 0.000 1.357 275 I CB -0.458 37.212 38.000 -0.551 0.000 1.051 275 I HN -0.007 nan 8.210 nan 0.000 0.409 276 F N 0.365 120.297 119.950 -0.030 0.000 2.777 276 F HA 0.274 4.804 4.527 0.005 0.000 0.291 276 F C 0.667 176.444 175.800 -0.038 0.000 1.187 276 F CA 0.017 58.002 58.000 -0.026 0.000 1.406 276 F CB 0.048 39.056 39.000 0.012 0.000 0.982 276 F HN -0.165 nan 8.300 nan 0.000 0.509 277 S N -0.759 114.945 115.700 0.007 0.000 2.541 277 S HA 0.406 4.879 4.470 0.005 0.000 0.271 277 S C -0.178 174.373 174.600 -0.082 0.000 1.133 277 S CA -0.593 57.609 58.200 0.004 0.000 0.876 277 S CB 1.012 64.239 63.200 0.044 0.000 1.105 277 S HN 0.004 nan 8.310 nan 0.000 0.470 278 T N 3.499 118.031 114.554 -0.035 0.000 2.934 278 T HA 0.198 4.551 4.350 0.005 0.000 0.306 278 T C 0.652 175.316 174.700 -0.059 0.000 1.042 278 T CA 0.159 62.230 62.100 -0.048 0.000 1.145 278 T CB 0.165 69.031 68.868 -0.004 0.000 0.982 278 T HN 0.778 nan 8.240 nan 0.000 0.544 279 S N 3.467 119.107 115.700 -0.100 0.000 2.593 279 S HA 0.292 4.765 4.470 0.005 0.000 0.269 279 S C 0.244 174.920 174.600 0.126 0.000 1.334 279 S CA -1.103 57.055 58.200 -0.070 0.000 1.015 279 S CB 0.236 63.280 63.200 -0.260 0.000 0.912 279 S HN 0.416 nan 8.310 nan 0.000 0.541 280 L N 2.309 123.674 121.223 0.235 0.000 2.543 280 L HA 0.231 4.574 4.340 0.005 0.000 0.285 280 L C -2.042 174.952 176.870 0.207 0.000 1.236 280 L CA -1.265 53.718 54.840 0.238 0.000 0.871 280 L CB -0.934 41.264 42.059 0.232 0.000 1.121 280 L HN 0.573 nan 8.230 nan 0.000 0.501 281 P HA 0.026 nan 4.420 nan 0.000 0.262 281 P C -1.953 175.287 177.300 -0.099 0.000 1.182 281 P CA -0.764 62.340 63.100 0.008 0.000 0.761 281 P CB 0.100 31.782 31.700 -0.030 0.000 0.795 282 P HA -0.261 nan 4.420 nan 0.000 0.216 282 P C 1.244 178.266 177.300 -0.464 0.000 1.150 282 P CA 1.983 64.849 63.100 -0.390 0.000 0.843 282 P CB -0.276 31.164 31.700 -0.434 0.000 0.787 283 A N -0.518 122.101 122.820 -0.336 0.000 1.908 283 A HA -0.196 4.127 4.320 0.005 0.000 0.218 283 A C 2.100 179.588 177.584 -0.161 0.000 1.181 283 A CA 1.506 53.388 52.037 -0.259 0.000 0.627 283 A CB -1.472 17.414 19.000 -0.190 0.000 0.818 283 A HN 0.044 nan 8.150 nan 0.000 0.445 284 I N 0.026 120.533 120.570 -0.106 0.000 2.179 284 I HA -0.241 3.932 4.170 0.005 0.000 0.242 284 I C 2.941 179.043 176.117 -0.024 0.000 1.088 284 I CA 1.470 62.757 61.300 -0.022 0.000 1.357 284 I CB -1.694 36.344 38.000 0.063 0.000 1.051 284 I HN 0.363 nan 8.210 nan 0.000 0.409 285 A N 0.784 123.551 122.820 -0.087 0.000 1.933 285 A HA -0.099 4.224 4.320 0.005 0.000 0.218 285 A C 2.563 180.127 177.584 -0.034 0.000 1.175 285 A CA 1.946 53.933 52.037 -0.083 0.000 0.628 285 A CB -0.730 18.141 19.000 -0.215 0.000 0.814 285 A HN 0.422 nan 8.150 nan 0.000 0.444 286 A N -0.469 122.321 122.820 -0.050 0.000 1.898 286 A HA 0.154 4.477 4.320 0.005 0.000 0.216 286 A C 2.409 179.997 177.584 0.006 0.000 1.181 286 A CA 1.875 53.932 52.037 0.034 0.000 0.620 286 A CB -1.356 17.635 19.000 -0.014 0.000 0.819 286 A HN 0.688 nan 8.150 nan 0.000 0.442 287 G N -0.452 108.335 108.800 -0.023 0.000 2.421 287 G HA2 0.005 3.968 3.960 0.005 0.000 0.216 287 G HA3 0.005 3.968 3.960 0.005 0.000 0.216 287 G C 1.786 176.684 174.900 -0.002 0.000 1.171 287 G CA 1.531 46.625 45.100 -0.009 0.000 0.775 287 G HN 0.793 nan 8.290 nan 0.000 0.543 288 A N 0.025 122.844 122.820 -0.001 0.000 1.883 288 A HA -0.135 4.188 4.320 0.005 0.000 0.217 288 A C 2.297 179.815 177.584 -0.110 0.000 1.186 288 A CA 2.107 54.128 52.037 -0.027 0.000 0.624 288 A CB -0.578 18.423 19.000 0.001 0.000 0.822 288 A HN 0.422 nan 8.150 nan 0.000 0.444 289 Q N -0.568 119.186 119.800 -0.077 0.000 2.061 289 Q HA -0.191 4.153 4.340 0.005 0.000 0.204 289 Q C 2.300 178.252 176.000 -0.081 0.000 0.984 289 Q CA 1.805 57.551 55.803 -0.095 0.000 0.846 289 Q CB -0.333 28.381 28.738 -0.041 0.000 0.902 289 Q HN 0.611 nan 8.270 nan 0.000 0.421 290 A N -0.025 122.777 122.820 -0.030 0.000 1.933 290 A HA -0.164 4.159 4.320 0.005 0.000 0.218 290 A C 2.232 179.816 177.584 -0.000 0.000 1.175 290 A CA 1.796 53.834 52.037 0.002 0.000 0.628 290 A CB -0.772 18.242 19.000 0.024 0.000 0.814 290 A HN 0.438 nan 8.150 nan 0.000 0.444 291 S N -0.414 115.266 115.700 -0.033 0.000 2.356 291 S HA -0.138 4.335 4.470 0.005 0.000 0.223 291 S C 1.901 176.495 174.600 -0.010 0.000 1.032 291 S CA 1.536 59.736 58.200 -0.001 0.000 1.005 291 S CB -0.491 62.747 63.200 0.063 0.000 0.867 291 S HN 0.492 nan 8.310 nan 0.000 0.449 292 I N 1.513 121.908 120.570 -0.292 0.000 2.142 292 I HA -0.185 3.988 4.170 0.005 0.000 0.240 292 I C 2.795 178.833 176.117 -0.132 0.000 1.078 292 I CA 1.201 62.235 61.300 -0.444 0.000 1.343 292 I CB -0.592 37.047 38.000 -0.601 0.000 1.046 292 I HN 0.363 nan 8.210 nan 0.000 0.405 293 A N 0.517 123.279 122.820 -0.097 0.000 1.917 293 A HA -0.293 4.030 4.320 0.005 0.000 0.219 293 A C 2.268 179.852 177.584 -0.001 0.000 1.182 293 A CA 1.819 53.828 52.037 -0.047 0.000 0.633 293 A CB -1.103 17.878 19.000 -0.031 0.000 0.819 293 A HN 0.477 nan 8.150 nan 0.000 0.448 294 F N 0.231 120.129 119.950 -0.087 0.000 2.146 294 F HA -0.057 4.474 4.527 0.005 0.000 0.298 294 F C 1.807 177.571 175.800 -0.061 0.000 1.096 294 F CA 1.551 59.498 58.000 -0.088 0.000 1.275 294 F CB -0.173 38.723 39.000 -0.173 0.000 1.008 294 F HN 0.119 nan 8.300 nan 0.000 0.480 295 L N 0.091 121.440 121.223 0.209 0.000 2.456 295 L HA -0.152 4.191 4.340 0.005 0.000 0.224 295 L C 2.053 178.930 176.870 0.012 0.000 1.148 295 L CA 0.900 55.834 54.840 0.157 0.000 0.825 295 L CB -0.506 41.734 42.059 0.301 0.000 0.937 295 L HN 0.103 nan 8.230 nan 0.000 0.450 296 K N -0.482 119.891 120.400 -0.045 0.000 2.296 296 K HA -0.019 4.304 4.320 0.005 0.000 0.200 296 K C 1.084 177.610 176.600 -0.124 0.000 1.048 296 K CA 0.696 56.936 56.287 -0.077 0.000 0.966 296 K CB -0.028 32.421 32.500 -0.085 0.000 0.754 296 K HN 0.393 nan 8.250 nan 0.000 0.466 297 T N -2.541 111.886 114.554 -0.212 0.000 2.849 297 T HA 0.332 4.686 4.350 0.005 0.000 0.284 297 T C 1.351 175.920 174.700 -0.219 0.000 1.004 297 T CA -0.263 61.689 62.100 -0.246 0.000 1.021 297 T CB 1.684 70.317 68.868 -0.390 0.000 1.013 297 T HN 0.037 nan 8.240 nan 0.000 0.527 298 A N 0.652 123.370 122.820 -0.168 0.000 1.986 298 A HA -0.107 4.216 4.320 0.005 0.000 0.220 298 A C 2.297 179.802 177.584 -0.131 0.000 1.171 298 A CA 1.364 53.329 52.037 -0.119 0.000 0.640 298 A CB -0.870 18.078 19.000 -0.086 0.000 0.811 298 A HN 0.885 nan 8.150 nan 0.000 0.451 299 E N -0.478 119.593 120.200 -0.217 0.000 2.153 299 E HA -0.135 4.218 4.350 0.005 0.000 0.194 299 E C 2.145 178.673 176.600 -0.120 0.000 0.988 299 E CA 1.138 57.426 56.400 -0.187 0.000 0.811 299 E CB -0.681 28.828 29.700 -0.319 0.000 0.746 299 E HN 0.608 nan 8.360 nan 0.000 0.466 300 G N 0.832 109.474 108.800 -0.262 0.000 2.403 300 G HA2 -0.288 3.676 3.960 0.005 0.000 0.216 300 G HA3 -0.288 3.676 3.960 0.005 0.000 0.216 300 G C 1.609 176.507 174.900 -0.003 0.000 1.154 300 G CA 0.603 45.688 45.100 -0.025 0.000 0.784 300 G HN 0.197 nan 8.290 nan 0.000 0.538 301 Q N 0.769 120.538 119.800 -0.053 0.000 2.181 301 Q HA -0.043 4.300 4.340 0.005 0.000 0.205 301 Q C 2.396 178.379 176.000 -0.028 0.000 0.980 301 Q CA 1.553 57.331 55.803 -0.043 0.000 0.862 301 Q CB -0.255 28.454 28.738 -0.048 0.000 0.905 301 Q HN 0.487 nan 8.270 nan 0.000 0.429 302 K N -0.471 119.924 120.400 -0.009 0.000 2.063 302 K HA -0.125 4.198 4.320 0.005 0.000 0.208 302 K C 2.062 178.663 176.600 0.001 0.000 1.048 302 K CA 1.475 57.765 56.287 0.005 0.000 0.928 302 K CB -0.241 32.277 32.500 0.030 0.000 0.713 302 K HN 0.250 nan 8.250 nan 0.000 0.442 303 L N 0.523 121.765 121.223 0.031 0.000 2.046 303 L HA -0.198 4.145 4.340 0.005 0.000 0.208 303 L C 2.516 179.353 176.870 -0.055 0.000 1.077 303 L CA 1.304 56.153 54.840 0.014 0.000 0.747 303 L CB -0.419 41.687 42.059 0.077 0.000 0.896 303 L HN 0.155 nan 8.230 nan 0.000 0.432 304 R N 0.039 120.496 120.500 -0.072 0.000 2.070 304 R HA -0.153 4.190 4.340 0.005 0.000 0.233 304 R C 1.989 178.215 176.300 -0.124 0.000 1.137 304 R CA 1.649 57.667 56.100 -0.137 0.000 0.945 304 R CB -0.547 29.661 30.300 -0.153 0.000 0.845 304 R HN 0.351 nan 8.270 nan 0.000 0.430 305 D N 0.824 121.174 120.400 -0.082 0.000 2.116 305 D HA -0.190 4.453 4.640 0.005 0.000 0.193 305 D C 1.829 178.079 176.300 -0.084 0.000 0.998 305 D CA 1.731 55.695 54.000 -0.059 0.000 0.836 305 D CB -0.373 40.408 40.800 -0.031 0.000 0.951 305 D HN 0.284 nan 8.370 nan 0.000 0.449 306 A N 0.724 123.467 122.820 -0.128 0.000 1.902 306 A HA -0.256 4.068 4.320 0.005 0.000 0.217 306 A C 2.169 179.482 177.584 -0.452 0.000 1.181 306 A CA 1.987 53.854 52.037 -0.284 0.000 0.623 306 A CB -0.756 18.088 19.000 -0.260 0.000 0.818 306 A HN 0.294 nan 8.150 nan 0.000 0.443 307 Q N -1.037 118.610 119.800 -0.255 0.000 2.002 307 Q HA -0.258 4.086 4.340 0.005 0.000 0.204 307 Q C 2.237 178.218 176.000 -0.032 0.000 0.988 307 Q CA 1.783 57.502 55.803 -0.139 0.000 0.843 307 Q CB -0.237 28.439 28.738 -0.103 0.000 0.908 307 Q HN 0.627 nan 8.270 nan 0.000 0.420 308 Q N 0.085 119.860 119.800 -0.041 0.000 2.077 308 Q HA -0.229 4.114 4.340 0.005 0.000 0.206 308 Q C 2.053 178.104 176.000 0.085 0.000 0.989 308 Q CA 1.621 57.447 55.803 0.037 0.000 0.853 308 Q CB -0.485 28.260 28.738 0.012 0.000 0.907 308 Q HN 0.526 nan 8.270 nan 0.000 0.418 309 M N -0.133 119.503 119.600 0.060 0.000 2.065 309 M HA -0.219 4.264 4.480 0.005 0.000 0.259 309 M C 1.967 178.416 176.300 0.249 0.000 1.069 309 M CA 1.738 57.117 55.300 0.132 0.000 1.110 309 M CB -0.447 32.226 32.600 0.123 0.000 1.328 309 M HN 0.386 nan 8.290 nan 0.000 0.405 310 H N -0.883 118.248 119.070 0.101 0.000 2.387 310 H HA -0.113 4.446 4.556 0.005 0.000 0.299 310 H C 2.044 177.452 175.328 0.132 0.000 1.099 310 H CA 0.940 57.065 56.048 0.129 0.000 1.315 310 H CB -0.025 29.836 29.762 0.164 0.000 1.380 310 H HN 0.538 nan 8.280 nan 0.000 0.513 311 A N 1.395 124.373 122.820 0.264 0.000 1.873 311 A HA -0.197 4.126 4.320 0.005 0.000 0.215 311 A C 2.223 179.893 177.584 0.143 0.000 1.186 311 A CA 1.669 53.827 52.037 0.201 0.000 0.616 311 A CB -0.347 18.779 19.000 0.210 0.000 0.823 311 A HN 0.184 nan 8.150 nan 0.000 0.442 312 K N -0.418 120.063 120.400 0.136 0.000 2.032 312 K HA -0.102 4.222 4.320 0.005 0.000 0.209 312 K C 1.761 178.408 176.600 0.078 0.000 1.048 312 K CA 1.718 58.065 56.287 0.101 0.000 0.927 312 K CB -0.485 32.074 32.500 0.098 0.000 0.712 312 K HN 0.214 nan 8.250 nan 0.000 0.441 313 V N 0.787 120.756 119.914 0.091 0.000 2.358 313 V HA -0.216 3.907 4.120 0.005 0.000 0.246 313 V C 2.147 178.253 176.094 0.020 0.000 1.047 313 V CA 1.608 63.941 62.300 0.056 0.000 1.035 313 V CB -0.492 31.368 31.823 0.062 0.000 0.658 313 V HN 0.334 nan 8.190 nan 0.000 0.452 314 L N 0.389 121.626 121.223 0.025 0.000 2.012 314 L HA -0.192 4.151 4.340 0.005 0.000 0.210 314 L C 2.373 179.201 176.870 -0.071 0.000 1.073 314 L CA 2.013 56.821 54.840 -0.055 0.000 0.748 314 L CB -0.788 41.232 42.059 -0.064 0.000 0.891 314 L HN 0.235 nan 8.230 nan 0.000 0.431 315 K N -1.190 119.200 120.400 -0.017 0.000 2.057 315 K HA -0.148 4.176 4.320 0.005 0.000 0.207 315 K C 2.080 178.670 176.600 -0.017 0.000 1.049 315 K CA 1.831 58.109 56.287 -0.014 0.000 0.931 315 K CB -0.264 32.249 32.500 0.021 0.000 0.714 315 K HN 0.374 nan 8.250 nan 0.000 0.440 316 M N 0.462 120.060 119.600 -0.004 0.000 2.086 316 M HA -0.158 4.325 4.480 0.005 0.000 0.261 316 M C 2.089 178.377 176.300 -0.020 0.000 1.067 316 M CA 1.500 56.798 55.300 -0.004 0.000 1.116 316 M CB -0.191 32.414 32.600 0.008 0.000 1.348 316 M HN 0.037 nan 8.290 nan 0.000 0.407 317 R N 0.454 120.933 120.500 -0.035 0.000 2.115 317 R HA 0.006 4.349 4.340 0.005 0.000 0.230 317 R C 2.047 178.308 176.300 -0.065 0.000 1.111 317 R CA 1.113 57.183 56.100 -0.049 0.000 0.976 317 R CB -0.863 29.399 30.300 -0.063 0.000 0.870 317 R HN 0.461 nan 8.270 nan 0.000 0.445 318 L N 0.670 121.842 121.223 -0.085 0.000 2.072 318 L HA -0.099 4.244 4.340 0.005 0.000 0.205 318 L C 2.348 179.196 176.870 -0.036 0.000 1.079 318 L CA 1.253 56.042 54.840 -0.084 0.000 0.752 318 L CB -0.406 41.582 42.059 -0.117 0.000 0.906 318 L HN 0.135 nan 8.230 nan 0.000 0.436 319 K N 0.505 120.889 120.400 -0.028 0.000 2.097 319 K HA -0.099 4.224 4.320 0.005 0.000 0.206 319 K C 1.913 178.506 176.600 -0.012 0.000 1.049 319 K CA 1.300 57.578 56.287 -0.015 0.000 0.933 319 K CB -0.180 32.313 32.500 -0.012 0.000 0.717 319 K HN 0.231 nan 8.250 nan 0.000 0.442 320 A N 0.878 123.690 122.820 -0.014 0.000 2.239 320 A HA 0.009 4.332 4.320 0.005 0.000 0.209 320 A C 1.542 179.122 177.584 -0.005 0.000 1.171 320 A CA 0.752 52.784 52.037 -0.009 0.000 0.768 320 A CB -0.343 18.653 19.000 -0.008 0.000 0.790 320 A HN 0.182 nan 8.150 nan 0.000 0.478 321 L N -2.295 118.925 121.223 -0.004 0.000 2.858 321 L HA 0.338 4.682 4.340 0.005 0.000 0.251 321 L C 1.210 178.088 176.870 0.014 0.000 1.149 321 L CA 0.382 55.227 54.840 0.009 0.000 0.955 321 L CB 0.198 42.264 42.059 0.011 0.000 1.289 321 L HN 0.441 nan 8.230 nan 0.000 0.542 322 G N 1.313 110.113 108.800 0.001 0.000 2.255 322 G HA2 -0.209 3.754 3.960 0.005 0.000 0.239 322 G HA3 -0.209 3.754 3.960 0.005 0.000 0.239 322 G C -0.173 174.715 174.900 -0.021 0.000 1.083 322 G CA -0.170 44.920 45.100 -0.016 0.000 0.826 322 G HN 0.128 nan 8.290 nan 0.000 0.493 323 M N 0.184 119.789 119.600 0.008 0.000 2.578 323 M HA 0.391 4.874 4.480 0.005 0.000 0.321 323 M C -1.979 174.341 176.300 0.034 0.000 1.182 323 M CA -2.023 53.306 55.300 0.050 0.000 0.965 323 M CB 1.797 34.456 32.600 0.098 0.000 1.694 323 M HN -0.012 nan 8.290 nan 0.000 0.461 324 P HA 0.232 nan 4.420 nan 0.000 0.230 324 P C -0.854 176.478 177.300 0.053 0.000 1.791 324 P CA 0.212 63.337 63.100 0.042 0.000 1.020 324 P CB -0.622 31.110 31.700 0.053 0.000 1.977 325 I N 2.094 122.682 120.570 0.031 0.000 2.321 325 I HA 0.335 4.508 4.170 0.005 0.000 0.291 325 I C -0.389 175.720 176.117 -0.014 0.000 0.998 325 I CA -1.491 59.823 61.300 0.023 0.000 1.227 325 I CB 0.848 38.858 38.000 0.016 0.000 1.368 325 I HN -0.062 nan 8.210 nan 0.000 0.466 326 I N 6.539 127.094 120.570 -0.026 0.000 2.331 326 I HA 0.329 4.502 4.170 0.005 0.000 0.292 326 I C -0.525 175.497 176.117 -0.159 0.000 0.998 326 I CA -0.384 60.850 61.300 -0.110 0.000 1.267 326 I CB 1.027 38.955 38.000 -0.120 0.000 1.386 326 I HN 0.476 nan 8.210 nan 0.000 0.476 327 D N 4.600 124.865 120.400 -0.224 0.000 2.460 327 D HA 0.269 4.912 4.640 0.005 0.000 0.232 327 D C 0.058 176.249 176.300 -0.182 0.000 1.079 327 D CA -0.374 53.546 54.000 -0.134 0.000 0.864 327 D CB 0.566 41.341 40.800 -0.042 0.000 1.048 327 D HN 0.510 nan 8.370 nan 0.000 0.523 328 H N 1.927 121.056 119.070 0.099 0.000 2.505 328 H HA 0.333 4.893 4.556 0.005 0.000 0.289 328 H C 1.427 176.916 175.328 0.269 0.000 1.052 328 H CA 0.239 56.380 56.048 0.154 0.000 1.156 328 H CB 0.903 30.742 29.762 0.129 0.000 1.507 328 H HN 0.621 nan 8.280 nan 0.000 0.548 329 G N 1.151 110.132 108.800 0.302 0.000 2.143 329 G HA2 -0.333 3.631 3.960 0.005 0.000 0.248 329 G HA3 -0.333 3.631 3.960 0.005 0.000 0.248 329 G C 0.508 175.710 174.900 0.502 0.000 0.991 329 G CA 0.508 45.818 45.100 0.349 0.000 0.689 329 G HN 0.573 nan 8.290 nan 0.000 0.522 330 S N -1.120 114.792 115.700 0.354 0.000 2.768 330 S HA 0.658 5.131 4.470 0.005 0.000 0.300 330 S C 1.383 176.115 174.600 0.220 0.000 1.122 330 S CA 0.228 58.611 58.200 0.305 0.000 0.995 330 S CB 0.906 63.994 63.200 -0.186 0.000 1.195 330 S HN 0.840 nan 8.310 nan 0.000 0.547 331 H N -0.386 118.810 119.070 0.210 0.000 2.555 331 H HA 0.342 4.901 4.556 0.005 0.000 0.269 331 H C 0.222 175.630 175.328 0.132 0.000 0.988 331 H CA -0.074 56.052 56.048 0.129 0.000 1.178 331 H CB -0.514 29.268 29.762 0.032 0.000 1.373 331 H HN 0.426 nan 8.280 nan 0.000 0.588 332 I N 2.076 122.430 120.570 -0.361 0.000 2.395 332 I HA 0.078 4.251 4.170 0.005 0.000 0.289 332 I C -0.308 175.815 176.117 0.009 0.000 1.023 332 I CA -0.605 60.601 61.300 -0.158 0.000 1.350 332 I CB 1.958 39.801 38.000 -0.262 0.000 1.409 332 I HN -0.127 nan 8.210 nan 0.000 0.507 333 V N 8.221 128.196 119.914 0.102 0.000 2.320 333 V HA 0.293 4.416 4.120 0.005 0.000 0.268 333 V C -2.356 173.840 176.094 0.170 0.000 1.021 333 V CA -1.459 60.919 62.300 0.129 0.000 0.813 333 V CB 0.868 32.778 31.823 0.145 0.000 1.054 333 V HN 0.564 nan 8.190 nan 0.000 0.444 334 P HA 0.389 nan 4.420 nan 0.000 0.292 334 P C -0.744 176.615 177.300 0.099 0.000 1.287 334 P CA -0.406 62.742 63.100 0.079 0.000 0.800 334 P CB 2.056 33.780 31.700 0.041 0.000 0.945 335 V N 4.597 124.580 119.914 0.115 0.000 2.326 335 V HA 0.165 4.288 4.120 0.005 0.000 0.281 335 V C 0.346 176.494 176.094 0.089 0.000 1.015 335 V CA -0.805 61.573 62.300 0.130 0.000 0.823 335 V CB 1.684 33.640 31.823 0.221 0.000 1.009 335 V HN 0.266 nan 8.190 nan 0.000 0.436 336 V N 6.359 126.322 119.914 0.082 0.000 2.455 336 V HA 0.248 4.371 4.120 0.005 0.000 0.273 336 V C 1.099 177.256 176.094 0.105 0.000 1.045 336 V CA 0.010 62.353 62.300 0.071 0.000 0.976 336 V CB 1.187 33.042 31.823 0.053 0.000 0.993 336 V HN 0.684 nan 8.190 nan 0.000 0.475 337 I N 2.943 123.579 120.570 0.110 0.000 2.927 337 I HA 0.216 4.389 4.170 0.005 0.000 0.268 337 I C 1.981 178.183 176.117 0.141 0.000 1.153 337 I CA 1.427 62.828 61.300 0.168 0.000 1.459 337 I CB -0.733 37.366 38.000 0.165 0.000 1.149 337 I HN 0.910 nan 8.210 nan 0.000 0.443 338 G N 1.811 110.669 108.800 0.097 0.000 2.176 338 G HA2 -0.268 3.695 3.960 0.005 0.000 0.253 338 G HA3 -0.268 3.695 3.960 0.005 0.000 0.253 338 G C -0.035 174.912 174.900 0.078 0.000 0.979 338 G CA 0.560 45.705 45.100 0.075 0.000 0.641 338 G HN 0.487 nan 8.290 nan 0.000 0.530 339 D N -0.937 119.528 120.400 0.107 0.000 2.936 339 D HA 0.556 5.199 4.640 0.005 0.000 0.238 339 D C -0.891 175.477 176.300 0.113 0.000 1.248 339 D CA -1.481 52.583 54.000 0.107 0.000 0.903 339 D CB 1.958 42.833 40.800 0.125 0.000 1.544 339 D HN -0.062 nan 8.370 nan 0.000 0.543 340 P HA -0.150 nan 4.420 nan 0.000 0.215 340 P C 1.417 178.774 177.300 0.095 0.000 1.153 340 P CA 0.703 63.855 63.100 0.087 0.000 0.853 340 P CB 0.337 32.090 31.700 0.088 0.000 0.788 341 V N -0.030 119.950 119.914 0.111 0.000 2.307 341 V HA -0.230 3.893 4.120 0.005 0.000 0.245 341 V C 2.756 178.944 176.094 0.156 0.000 1.045 341 V CA 1.799 64.172 62.300 0.121 0.000 1.024 341 V CB -1.676 30.215 31.823 0.113 0.000 0.651 341 V HN 0.233 nan 8.190 nan 0.000 0.449 342 H N 0.298 119.408 119.070 0.067 0.000 2.387 342 H HA -0.150 4.409 4.556 0.005 0.000 0.299 342 H C 2.353 177.720 175.328 0.065 0.000 1.090 342 H CA 1.796 57.892 56.048 0.080 0.000 1.332 342 H CB 0.213 30.042 29.762 0.112 0.000 1.386 342 H HN 0.459 nan 8.280 nan 0.000 0.516 343 T N 0.591 115.166 114.554 0.035 0.000 2.684 343 T HA -0.173 4.180 4.350 0.005 0.000 0.267 343 T C 1.969 176.629 174.700 -0.067 0.000 1.036 343 T CA 1.607 63.681 62.100 -0.043 0.000 1.148 343 T CB -0.116 68.754 68.868 0.004 0.000 0.863 343 T HN 0.342 nan 8.240 nan 0.000 0.436 344 K N 1.129 121.525 120.400 -0.008 0.000 2.057 344 K HA -0.017 4.307 4.320 0.005 0.000 0.207 344 K C 2.532 179.123 176.600 -0.014 0.000 1.049 344 K CA 1.154 57.444 56.287 0.004 0.000 0.931 344 K CB -0.356 32.175 32.500 0.052 0.000 0.714 344 K HN 0.282 nan 8.250 nan 0.000 0.440 345 A N 0.564 123.377 122.820 -0.012 0.000 1.908 345 A HA -0.127 4.197 4.320 0.005 0.000 0.218 345 A C 2.232 179.755 177.584 -0.102 0.000 1.181 345 A CA 1.755 53.782 52.037 -0.016 0.000 0.627 345 A CB -0.670 18.367 19.000 0.060 0.000 0.818 345 A HN 0.182 nan 8.150 nan 0.000 0.445 346 V N -0.671 119.105 119.914 -0.230 0.000 2.358 346 V HA -0.188 3.936 4.120 0.005 0.000 0.246 346 V C 2.799 178.782 176.094 -0.186 0.000 1.047 346 V CA 2.247 64.368 62.300 -0.299 0.000 1.035 346 V CB -0.653 30.887 31.823 -0.472 0.000 0.658 346 V HN 0.653 nan 8.190 nan 0.000 0.452 347 S N -0.375 115.237 115.700 -0.146 0.000 2.368 347 S HA -0.231 4.242 4.470 0.005 0.000 0.225 347 S C 1.774 176.338 174.600 -0.060 0.000 1.030 347 S CA 1.797 59.934 58.200 -0.106 0.000 0.999 347 S CB -0.439 62.703 63.200 -0.097 0.000 0.844 347 S HN 0.643 nan 8.310 nan 0.000 0.459 348 D N 1.064 121.441 120.400 -0.039 0.000 2.123 348 D HA -0.089 4.554 4.640 0.005 0.000 0.196 348 D C 1.974 178.271 176.300 -0.005 0.000 0.992 348 D CA 1.240 55.231 54.000 -0.015 0.000 0.833 348 D CB -0.344 40.469 40.800 0.022 0.000 0.954 348 D HN 0.466 nan 8.370 nan 0.000 0.455 349 M N -0.112 119.488 119.600 -0.000 0.000 2.175 349 M HA -0.078 4.405 4.480 0.005 0.000 0.264 349 M C 2.301 178.673 176.300 0.120 0.000 1.063 349 M CA 0.778 56.102 55.300 0.040 0.000 1.119 349 M CB -0.116 32.504 32.600 0.033 0.000 1.377 349 M HN 0.006 nan 8.290 nan 0.000 0.415 350 L N -0.119 121.158 121.223 0.090 0.000 2.046 350 L HA -0.223 4.120 4.340 0.005 0.000 0.208 350 L C 2.425 179.384 176.870 0.149 0.000 1.077 350 L CA 1.023 55.962 54.840 0.166 0.000 0.747 350 L CB -0.475 41.600 42.059 0.027 0.000 0.896 350 L HN 0.353 nan 8.230 nan 0.000 0.432 351 L N -0.497 120.731 121.223 0.009 0.000 1.973 351 L HA -0.218 4.126 4.340 0.005 0.000 0.208 351 L C 2.867 179.695 176.870 -0.070 0.000 1.073 351 L CA 2.120 56.880 54.840 -0.134 0.000 0.746 351 L CB -0.290 41.525 42.059 -0.406 0.000 0.891 351 L HN 0.422 nan 8.230 nan 0.000 0.433 352 S N -1.471 114.220 115.700 -0.016 0.000 2.406 352 S HA -0.136 4.337 4.470 0.005 0.000 0.228 352 S C 1.323 175.945 174.600 0.036 0.000 1.020 352 S CA 1.147 59.425 58.200 0.129 0.000 0.965 352 S CB -0.277 63.039 63.200 0.193 0.000 0.798 352 S HN 0.450 nan 8.310 nan 0.000 0.488 353 D N -0.316 120.026 120.400 -0.097 0.000 2.355 353 D HA 0.162 4.805 4.640 0.005 0.000 0.206 353 D C 0.523 176.472 176.300 -0.585 0.000 1.010 353 D CA 0.702 54.465 54.000 -0.394 0.000 0.875 353 D CB -0.021 40.425 40.800 -0.590 0.000 0.966 353 D HN 0.567 nan 8.370 nan 0.000 0.512 354 Y N -0.647 119.684 120.300 0.052 0.000 2.499 354 Y HA 0.332 4.885 4.550 0.005 0.000 0.253 354 Y C 1.479 177.438 175.900 0.099 0.000 1.105 354 Y CA -0.126 58.012 58.100 0.063 0.000 1.240 354 Y CB 0.842 39.321 38.460 0.032 0.000 1.289 354 Y HN -0.055 nan 8.280 nan 0.000 0.534 355 G N 1.346 110.272 108.800 0.209 0.000 2.246 355 G HA2 -0.238 3.726 3.960 0.005 0.000 0.273 355 G HA3 -0.238 3.726 3.960 0.005 0.000 0.273 355 G C -0.517 174.529 174.900 0.242 0.000 1.055 355 G CA 0.384 45.605 45.100 0.202 0.000 0.851 355 G HN 0.141 nan 8.290 nan 0.000 0.500 356 V N 0.882 120.940 119.914 0.241 0.000 2.334 356 V HA 0.471 4.595 4.120 0.005 0.000 0.281 356 V C -0.194 176.045 176.094 0.242 0.000 1.016 356 V CA -1.107 61.373 62.300 0.300 0.000 0.832 356 V CB 1.378 33.332 31.823 0.220 0.000 0.999 356 V HN 0.378 nan 8.190 nan 0.000 0.439 357 Y N 5.801 126.183 120.300 0.136 0.000 2.385 357 Y HA 0.656 5.209 4.550 0.005 0.000 0.341 357 Y C -0.424 175.500 175.900 0.040 0.000 0.965 357 Y CA -1.080 57.017 58.100 -0.004 0.000 1.180 357 Y CB 1.578 39.989 38.460 -0.082 0.000 1.139 357 Y HN 0.370 nan 8.280 nan 0.000 0.502 358 V N 7.896 127.561 119.914 -0.415 0.000 2.501 358 V HA 0.309 4.432 4.120 0.005 0.000 0.277 358 V C -0.891 174.896 176.094 -0.512 0.000 1.004 358 V CA -0.569 61.386 62.300 -0.576 0.000 0.862 358 V CB 1.090 32.528 31.823 -0.641 0.000 1.035 358 V HN 0.821 nan 8.190 nan 0.000 0.448 359 Q N 8.520 127.958 119.800 -0.603 0.000 2.315 359 Q HA 0.276 4.619 4.340 0.005 0.000 0.289 359 Q C -2.340 173.547 176.000 -0.187 0.000 1.044 359 Q CA -0.534 55.118 55.803 -0.251 0.000 0.920 359 Q CB 1.021 29.656 28.738 -0.172 0.000 1.214 359 Q HN 0.582 nan 8.270 nan 0.000 0.392 360 P HA 0.154 nan 4.420 nan 0.000 0.282 360 P C -0.971 176.301 177.300 -0.046 0.000 1.262 360 P CA 0.198 63.252 63.100 -0.078 0.000 0.773 360 P CB 0.541 32.222 31.700 -0.031 0.000 0.879 361 I N 4.248 124.784 120.570 -0.056 0.000 2.339 361 I HA 0.291 4.465 4.170 0.005 0.000 0.290 361 I C 0.711 176.828 176.117 -0.001 0.000 0.994 361 I CA -0.310 60.969 61.300 -0.035 0.000 1.191 361 I CB 0.987 38.952 38.000 -0.058 0.000 1.343 361 I HN 0.410 nan 8.210 nan 0.000 0.458 362 N N 5.783 124.494 118.700 0.018 0.000 3.091 362 N HA 0.399 5.142 4.740 0.005 0.000 0.329 362 N C -0.774 174.779 175.510 0.071 0.000 1.430 362 N CA -0.861 52.226 53.050 0.062 0.000 0.755 362 N CB 0.338 38.873 38.487 0.081 0.000 1.626 362 N HN 0.270 nan 8.380 nan 0.000 0.614 363 F N 1.109 121.056 119.950 -0.005 0.000 2.529 363 F HA 0.315 4.845 4.527 0.005 0.000 0.365 363 F C -1.489 174.305 175.800 -0.009 0.000 1.102 363 F CA -1.464 56.530 58.000 -0.010 0.000 1.271 363 F CB 0.779 39.774 39.000 -0.007 0.000 1.120 363 F HN 0.444 nan 8.300 nan 0.000 0.579 364 P HA 0.061 nan 4.420 nan 0.000 0.261 364 P C 0.714 177.657 177.300 -0.595 0.000 1.352 364 P CA 0.444 62.700 63.100 -1.408 0.000 0.891 364 P CB 0.057 31.041 31.700 -1.194 0.000 1.383 365 T N -0.642 113.734 114.554 -0.296 0.000 2.904 365 T HA 0.032 4.385 4.350 0.005 0.000 0.267 365 T C 1.106 175.740 174.700 -0.110 0.000 1.059 365 T CA 1.009 63.011 62.100 -0.164 0.000 1.137 365 T CB -0.251 68.564 68.868 -0.087 0.000 0.879 365 T HN 0.094 nan 8.240 nan 0.000 0.467 366 V N -2.108 117.770 119.914 -0.060 0.000 3.040 366 V HA 0.649 4.772 4.120 0.005 0.000 0.312 366 V C -3.256 172.905 176.094 0.112 0.000 1.115 366 V CA -3.429 58.872 62.300 0.001 0.000 0.998 366 V CB 1.810 33.637 31.823 0.007 0.000 1.042 366 V HN -0.218 nan 8.190 nan 0.000 0.433 367 P HA 0.219 nan 4.420 nan 0.000 0.266 367 P C -0.317 177.076 177.300 0.155 0.000 1.195 367 P CA 0.054 63.261 63.100 0.178 0.000 0.768 367 P CB 0.266 32.006 31.700 0.066 0.000 0.838 368 R N 1.856 122.429 120.500 0.122 0.000 2.638 368 R HA 0.240 4.583 4.340 0.005 0.000 0.268 368 R C 1.501 177.813 176.300 0.020 0.000 1.006 368 R CA 1.331 57.447 56.100 0.027 0.000 1.088 368 R CB -0.596 29.634 30.300 -0.117 0.000 0.950 368 R HN 0.883 nan 8.270 nan 0.000 0.419 369 G N 0.813 109.629 108.800 0.027 0.000 2.176 369 G HA2 -0.318 3.645 3.960 0.005 0.000 0.253 369 G HA3 -0.318 3.645 3.960 0.005 0.000 0.253 369 G C 0.568 175.488 174.900 0.034 0.000 0.979 369 G CA 0.634 45.748 45.100 0.024 0.000 0.641 369 G HN 0.704 nan 8.290 nan 0.000 0.530 370 T N -1.342 113.237 114.554 0.042 0.000 3.296 370 T HA 0.545 4.898 4.350 0.005 0.000 0.285 370 T C 0.233 174.958 174.700 0.042 0.000 1.014 370 T CA 0.427 62.550 62.100 0.038 0.000 0.920 370 T CB 0.671 69.556 68.868 0.027 0.000 1.143 370 T HN 0.275 nan 8.240 nan 0.000 0.522 371 E N 2.745 122.976 120.200 0.052 0.000 2.413 371 E HA 0.417 4.770 4.350 0.005 0.000 0.263 371 E C 0.559 177.178 176.600 0.032 0.000 1.015 371 E CA 0.073 56.501 56.400 0.046 0.000 0.916 371 E CB 0.479 30.215 29.700 0.059 0.000 0.947 371 E HN 0.715 nan 8.360 nan 0.000 0.440 372 R N 1.506 122.007 120.500 0.002 0.000 2.752 372 R HA 0.504 4.847 4.340 0.005 0.000 0.271 372 R C -1.310 174.939 176.300 -0.084 0.000 1.026 372 R CA -0.916 55.173 56.100 -0.017 0.000 0.901 372 R CB 0.656 30.951 30.300 -0.008 0.000 1.243 372 R HN 0.335 nan 8.270 nan 0.000 0.463 373 L N 0.997 122.144 121.223 -0.126 0.000 2.325 373 L HA 0.595 4.938 4.340 0.005 0.000 0.279 373 L C 0.204 176.883 176.870 -0.318 0.000 1.054 373 L CA -0.857 53.794 54.840 -0.314 0.000 0.804 373 L CB 1.263 43.041 42.059 -0.468 0.000 1.200 373 L HN 0.592 nan 8.230 nan 0.000 0.436 374 R N 2.620 122.861 120.500 -0.431 0.000 2.472 374 R HA 0.408 4.751 4.340 0.005 0.000 0.294 374 R C -1.563 174.593 176.300 -0.241 0.000 1.243 374 R CA -0.487 55.475 56.100 -0.231 0.000 1.023 374 R CB 0.682 30.905 30.300 -0.129 0.000 1.157 374 R HN 0.364 nan 8.270 nan 0.000 0.530 375 F N 1.606 121.550 119.950 -0.010 0.000 2.384 375 F HA 0.248 4.778 4.527 0.005 0.000 0.338 375 F C 1.109 176.987 175.800 0.130 0.000 1.103 375 F CA -0.098 57.929 58.000 0.046 0.000 1.157 375 F CB 2.026 41.000 39.000 -0.043 0.000 1.167 375 F HN 0.353 nan 8.300 nan 0.000 0.529 376 T N 1.129 115.919 114.554 0.394 0.000 3.410 376 T HA 0.318 4.671 4.350 0.005 0.000 0.328 376 T C -2.873 171.994 174.700 0.279 0.000 1.567 376 T CA -2.110 60.210 62.100 0.366 0.000 1.626 376 T CB 0.173 69.246 68.868 0.342 0.000 0.939 376 T HN 0.177 nan 8.240 nan 0.000 0.656 377 P HA 0.211 nan 4.420 nan 0.000 0.265 377 P C 0.054 177.556 177.300 0.337 0.000 1.193 377 P CA 0.225 63.443 63.100 0.198 0.000 0.765 377 P CB 1.005 32.924 31.700 0.365 0.000 0.823 378 S N 2.827 118.854 115.700 0.546 0.000 2.715 378 S HA 0.578 5.051 4.470 0.005 0.000 0.307 378 S C -2.005 172.786 174.600 0.318 0.000 1.119 378 S CA -1.746 56.690 58.200 0.394 0.000 0.937 378 S CB 1.282 64.691 63.200 0.349 0.000 1.150 378 S HN 0.096 nan 8.310 nan 0.000 0.521 379 P HA -0.105 nan 4.420 nan 0.000 0.217 379 P C 1.519 178.927 177.300 0.180 0.000 1.148 379 P CA 1.535 64.646 63.100 0.019 0.000 0.834 379 P CB -0.438 31.269 31.700 0.012 0.000 0.783 380 V N -5.054 114.922 119.914 0.103 0.000 3.541 380 V HA 0.054 4.177 4.120 0.005 0.000 0.267 380 V C 0.881 176.904 176.094 -0.118 0.000 1.213 380 V CA 0.679 62.976 62.300 -0.005 0.000 1.149 380 V CB -1.965 29.825 31.823 -0.056 0.000 0.822 380 V HN 0.082 nan 8.190 nan 0.000 0.462 381 H N 2.774 121.884 119.070 0.068 0.000 2.768 381 H HA 0.317 4.876 4.556 0.005 0.000 0.228 381 H C 0.278 175.570 175.328 -0.061 0.000 1.812 381 H CA -0.316 55.690 56.048 -0.069 0.000 1.273 381 H CB -0.667 28.988 29.762 -0.177 0.000 1.631 381 H HN 0.762 nan 8.280 nan 0.000 0.526 382 D N -0.336 120.069 120.400 0.008 0.000 2.383 382 D HA -0.161 4.482 4.640 0.005 0.000 0.233 382 D C 1.621 177.825 176.300 -0.160 0.000 1.233 382 D CA -0.092 53.833 54.000 -0.125 0.000 0.881 382 D CB 0.893 41.696 40.800 0.004 0.000 1.212 382 D HN 0.328 nan 8.370 nan 0.000 0.467 383 L N -1.613 119.489 121.223 -0.201 0.000 2.187 383 L HA -0.175 4.168 4.340 0.005 0.000 0.213 383 L C 1.949 178.813 176.870 -0.010 0.000 1.100 383 L CA 1.039 55.821 54.840 -0.098 0.000 0.765 383 L CB -1.027 40.988 42.059 -0.073 0.000 0.904 383 L HN 0.294 nan 8.230 nan 0.000 0.437 384 K N 0.796 121.200 120.400 0.007 0.000 2.009 384 K HA -0.170 4.154 4.320 0.005 0.000 0.210 384 K C 2.204 178.853 176.600 0.082 0.000 1.049 384 K CA 1.465 57.773 56.287 0.035 0.000 0.929 384 K CB -0.332 32.189 32.500 0.035 0.000 0.714 384 K HN 0.517 nan 8.250 nan 0.000 0.440 385 Q N 0.353 120.227 119.800 0.123 0.000 2.079 385 Q HA -0.064 4.279 4.340 0.005 0.000 0.200 385 Q C 2.407 178.633 176.000 0.377 0.000 0.974 385 Q CA 0.989 56.947 55.803 0.258 0.000 0.840 385 Q CB -0.289 28.601 28.738 0.253 0.000 0.898 385 Q HN 0.353 nan 8.270 nan 0.000 0.430 386 I N 1.230 121.970 120.570 0.283 0.000 2.127 386 I HA -0.299 3.874 4.170 0.005 0.000 0.241 386 I C 2.153 178.285 176.117 0.024 0.000 1.075 386 I CA 1.567 62.964 61.300 0.162 0.000 1.334 386 I CB -0.319 37.731 38.000 0.082 0.000 1.040 386 I HN 0.154 nan 8.210 nan 0.000 0.405 387 D N 0.725 121.144 120.400 0.032 0.000 2.149 387 D HA -0.192 4.452 4.640 0.005 0.000 0.194 387 D C 2.209 178.523 176.300 0.023 0.000 1.001 387 D CA 1.729 55.732 54.000 0.005 0.000 0.849 387 D CB -0.332 40.468 40.800 0.000 0.000 0.939 387 D HN 0.334 nan 8.370 nan 0.000 0.449 388 G N 0.131 108.974 108.800 0.073 0.000 2.440 388 G HA2 -0.256 3.707 3.960 0.005 0.000 0.218 388 G HA3 -0.256 3.707 3.960 0.005 0.000 0.218 388 G C 1.541 176.476 174.900 0.058 0.000 1.154 388 G CA 1.098 46.265 45.100 0.112 0.000 0.767 388 G HN 0.374 nan 8.290 nan 0.000 0.552 389 L N 1.299 122.508 121.223 -0.024 0.000 2.023 389 L HA 0.013 4.356 4.340 0.005 0.000 0.205 389 L C 3.016 179.711 176.870 -0.292 0.000 1.073 389 L CA 2.214 56.879 54.840 -0.291 0.000 0.745 389 L CB -0.730 40.822 42.059 -0.845 0.000 0.900 389 L HN 0.218 nan 8.230 nan 0.000 0.435 390 V N -2.466 117.307 119.914 -0.235 0.000 2.568 390 V HA -0.322 3.801 4.120 0.005 0.000 0.253 390 V C 2.479 178.518 176.094 -0.092 0.000 1.072 390 V CA 2.206 64.393 62.300 -0.188 0.000 1.084 390 V CB -1.446 30.293 31.823 -0.141 0.000 0.676 390 V HN 0.707 nan 8.190 nan 0.000 0.469 391 H N 0.958 119.942 119.070 -0.143 0.000 2.293 391 H HA -0.095 4.464 4.556 0.005 0.000 0.300 391 H C 2.429 177.633 175.328 -0.208 0.000 1.082 391 H CA 1.875 57.853 56.048 -0.116 0.000 1.308 391 H CB -0.014 29.718 29.762 -0.050 0.000 1.375 391 H HN 0.553 nan 8.280 nan 0.000 0.495 392 A N 0.978 123.641 122.820 -0.262 0.000 1.978 392 A HA -0.187 4.136 4.320 0.005 0.000 0.220 392 A C 2.434 179.592 177.584 -0.710 0.000 1.170 392 A CA 1.486 53.111 52.037 -0.687 0.000 0.636 392 A CB -0.412 18.246 19.000 -0.571 0.000 0.810 392 A HN 0.343 nan 8.150 nan 0.000 0.448 393 M N -0.636 118.699 119.600 -0.442 0.000 2.099 393 M HA -0.100 4.383 4.480 0.005 0.000 0.262 393 M C 1.830 177.950 176.300 -0.301 0.000 1.067 393 M CA 1.772 56.845 55.300 -0.378 0.000 1.124 393 M CB -1.410 31.008 32.600 -0.303 0.000 1.353 393 M HN 0.460 nan 8.290 nan 0.000 0.410 394 D N 0.584 120.853 120.400 -0.218 0.000 2.092 394 D HA -0.133 4.511 4.640 0.005 0.000 0.193 394 D C 2.116 178.340 176.300 -0.127 0.000 0.994 394 D CA 1.202 55.132 54.000 -0.116 0.000 0.828 394 D CB -0.152 40.583 40.800 -0.107 0.000 0.963 394 D HN 0.284 nan 8.370 nan 0.000 0.450 395 L N -0.188 120.889 121.223 -0.244 0.000 2.353 395 L HA -0.119 4.224 4.340 0.005 0.000 0.220 395 L C 2.273 179.092 176.870 -0.084 0.000 1.133 395 L CA 0.257 54.998 54.840 -0.164 0.000 0.798 395 L CB -0.174 41.783 42.059 -0.169 0.000 0.922 395 L HN 0.161 nan 8.230 nan 0.000 0.445 396 L N -1.625 119.487 121.223 -0.185 0.000 2.249 396 L HA 0.013 4.357 4.340 0.005 0.000 0.207 396 L C 1.038 177.855 176.870 -0.088 0.000 1.090 396 L CA 0.913 55.645 54.840 -0.180 0.000 0.802 396 L CB -0.098 41.741 42.059 -0.367 0.000 0.947 396 L HN 0.129 nan 8.230 nan 0.000 0.453 397 W N 0.785 122.059 121.300 -0.044 0.000 1.992 397 W HA 0.518 5.181 4.660 0.005 0.000 0.449 397 W C 0.329 176.843 176.519 -0.009 0.000 0.617 397 W CA -0.109 57.228 57.345 -0.014 0.000 2.341 397 W CB -0.101 29.346 29.460 -0.022 0.000 1.156 397 W HN 0.167 nan 8.180 nan 0.000 0.538 398 A N 0.000 122.959 122.820 0.232 0.000 2.254 398 A HA 0.000 4.323 4.320 0.005 0.000 0.244 398 A CA 0.000 52.120 52.037 0.139 0.000 0.836 398 A CB 0.000 19.053 19.000 0.089 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486