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 3lge_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPXXXXXX DATA SEQUENCE XXXXXXXXSN HAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.097 177.300 -0.339 0.000 1.155 1 P CA 0.000 63.033 63.100 -0.112 0.000 0.800 1 P CB 0.000 31.614 31.700 -0.143 0.000 0.726 2 H N 0.417 119.486 119.070 -0.002 0.000 2.658 2 H HA 0.422 4.981 4.556 0.005 0.000 0.337 2 H C -0.570 174.636 175.328 -0.203 0.000 1.009 2 H CA -0.519 55.476 56.048 -0.089 0.000 1.231 2 H CB 2.527 32.270 29.762 -0.033 0.000 1.508 2 H HN -0.018 nan 8.280 nan 0.000 0.517 3 S N 2.562 118.136 115.700 -0.210 0.000 2.505 3 S HA 0.089 4.562 4.470 0.005 0.000 0.276 3 S C -0.346 173.935 174.600 -0.533 0.000 1.274 3 S CA -0.277 57.766 58.200 -0.263 0.000 1.053 3 S CB -0.259 62.840 63.200 -0.169 0.000 0.919 3 S HN 0.574 nan 8.310 nan 0.000 0.490 4 H N 4.309 123.312 119.070 -0.111 0.000 2.418 4 H HA 0.332 4.891 4.556 0.005 0.000 0.238 4 H C -2.097 173.164 175.328 -0.111 0.000 1.403 4 H CA -1.444 54.550 56.048 -0.090 0.000 1.419 4 H CB 0.253 29.966 29.762 -0.083 0.000 1.463 4 H HN 0.522 nan 8.280 nan 0.000 0.515 5 P HA -0.035 nan 4.420 nan 0.000 0.258 5 P C 0.770 178.051 177.300 -0.032 0.000 1.172 5 P CA 0.095 63.162 63.100 -0.055 0.000 0.762 5 P CB 1.136 32.803 31.700 -0.056 0.000 0.764 6 A N 4.608 127.411 122.820 -0.029 0.000 1.933 6 A HA -0.014 4.309 4.320 0.005 0.000 0.218 6 A C 1.063 178.633 177.584 -0.024 0.000 1.175 6 A CA 1.046 53.081 52.037 -0.002 0.000 0.628 6 A CB -0.355 18.671 19.000 0.043 0.000 0.814 6 A HN 0.580 nan 8.150 nan 0.000 0.444 7 L N -0.303 120.884 121.223 -0.059 0.000 2.381 7 L HA 0.392 4.736 4.340 0.005 0.000 0.268 7 L C 0.283 177.087 176.870 -0.111 0.000 0.997 7 L CA -0.803 53.977 54.840 -0.101 0.000 0.818 7 L CB 2.244 44.192 42.059 -0.186 0.000 1.310 7 L HN 0.236 nan 8.230 nan 0.000 0.416 8 T N -2.000 112.496 114.554 -0.095 0.000 2.828 8 T HA 0.256 4.609 4.350 0.005 0.000 0.290 8 T C -1.953 172.677 174.700 -0.116 0.000 1.019 8 T CA -1.537 60.513 62.100 -0.085 0.000 1.031 8 T CB 1.070 69.905 68.868 -0.056 0.000 1.001 8 T HN 0.344 nan 8.240 nan 0.000 0.531 9 P HA -0.094 nan 4.420 nan 0.000 0.216 9 P C 1.168 178.420 177.300 -0.079 0.000 1.150 9 P CA 1.102 64.149 63.100 -0.088 0.000 0.843 9 P CB 0.036 31.705 31.700 -0.053 0.000 0.787 10 E N -0.414 119.750 120.200 -0.059 0.000 2.047 10 E HA -0.173 4.180 4.350 0.005 0.000 0.191 10 E C 2.189 178.762 176.600 -0.044 0.000 0.987 10 E CA 1.163 57.539 56.400 -0.040 0.000 0.799 10 E CB -0.870 28.814 29.700 -0.027 0.000 0.752 10 E HN 0.379 nan 8.360 nan 0.000 0.449 11 Q N 0.442 120.203 119.800 -0.065 0.000 2.124 11 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 11 Q C 2.020 177.959 176.000 -0.103 0.000 0.977 11 Q CA 1.222 56.985 55.803 -0.067 0.000 0.850 11 Q CB -0.080 28.613 28.738 -0.074 0.000 0.901 11 Q HN 0.167 nan 8.270 nan 0.000 0.429 12 K N 0.853 121.120 120.400 -0.222 0.000 2.001 12 K HA -0.165 4.158 4.320 0.005 0.000 0.208 12 K C 2.093 178.684 176.600 -0.015 0.000 1.048 12 K CA 1.168 57.216 56.287 -0.399 0.000 0.932 12 K CB -0.097 32.022 32.500 -0.634 0.000 0.715 12 K HN 0.023 nan 8.250 nan 0.000 0.437 13 K N 1.573 121.970 120.400 -0.005 0.000 2.044 13 K HA -0.275 4.049 4.320 0.005 0.000 0.210 13 K C 2.120 178.760 176.600 0.068 0.000 1.049 13 K CA 1.977 58.291 56.287 0.046 0.000 0.927 13 K CB -0.047 32.460 32.500 0.012 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.443 14 E N 0.479 120.706 120.200 0.045 0.000 2.058 14 E HA -0.215 4.138 4.350 0.005 0.000 0.194 14 E C 2.167 178.820 176.600 0.089 0.000 0.997 14 E CA 1.409 57.841 56.400 0.053 0.000 0.801 14 E CB -0.092 29.628 29.700 0.033 0.000 0.746 14 E HN 0.370 nan 8.360 nan 0.000 0.450 15 L N 0.306 121.601 121.223 0.121 0.000 2.027 15 L HA -0.157 4.186 4.340 0.005 0.000 0.206 15 L C 2.850 179.836 176.870 0.193 0.000 1.074 15 L CA 1.272 56.212 54.840 0.166 0.000 0.745 15 L CB -0.496 41.701 42.059 0.230 0.000 0.898 15 L HN 0.170 nan 8.230 nan 0.000 0.433 16 S N -0.264 115.600 115.700 0.274 0.000 2.356 16 S HA -0.211 4.262 4.470 0.005 0.000 0.223 16 S C 1.656 176.424 174.600 0.281 0.000 1.032 16 S CA 1.716 60.084 58.200 0.279 0.000 1.005 16 S CB -0.250 63.136 63.200 0.311 0.000 0.867 16 S HN 0.390 nan 8.310 nan 0.000 0.449 17 D N 1.164 121.662 120.400 0.162 0.000 2.123 17 D HA -0.052 4.591 4.640 0.005 0.000 0.196 17 D C 1.849 178.215 176.300 0.109 0.000 0.992 17 D CA 1.140 55.206 54.000 0.109 0.000 0.833 17 D CB -0.420 40.412 40.800 0.054 0.000 0.954 17 D HN 0.470 nan 8.370 nan 0.000 0.455 18 I N 1.050 121.675 120.570 0.091 0.000 2.179 18 I HA -0.256 3.917 4.170 0.005 0.000 0.242 18 I C 2.475 178.600 176.117 0.014 0.000 1.088 18 I CA 1.131 62.468 61.300 0.061 0.000 1.357 18 I CB -0.235 37.813 38.000 0.079 0.000 1.051 18 I HN -0.071 nan 8.210 nan 0.000 0.409 19 A N 0.148 122.972 122.820 0.007 0.000 1.908 19 A HA -0.288 4.035 4.320 0.005 0.000 0.218 19 A C 2.084 179.568 177.584 -0.167 0.000 1.181 19 A CA 2.041 54.012 52.037 -0.111 0.000 0.627 19 A CB -1.140 17.784 19.000 -0.127 0.000 0.818 19 A HN 0.463 nan 8.150 nan 0.000 0.445 20 H N -0.827 118.207 119.070 -0.060 0.000 2.387 20 H HA -0.020 4.539 4.556 0.005 0.000 0.299 20 H C 2.354 177.641 175.328 -0.068 0.000 1.090 20 H CA 1.711 57.725 56.048 -0.057 0.000 1.332 20 H CB -0.044 29.699 29.762 -0.032 0.000 1.386 20 H HN 0.427 nan 8.280 nan 0.000 0.516 21 R N 0.069 120.598 120.500 0.047 0.000 2.081 21 R HA -0.106 4.237 4.340 0.005 0.000 0.235 21 R C 2.184 178.440 176.300 -0.074 0.000 1.131 21 R CA 1.576 57.673 56.100 -0.005 0.000 0.960 21 R CB -0.289 30.013 30.300 0.004 0.000 0.856 21 R HN 0.332 nan 8.270 nan 0.000 0.436 22 I N 0.521 121.003 120.570 -0.146 0.000 2.226 22 I HA -0.200 3.973 4.170 0.005 0.000 0.245 22 I C 1.901 177.864 176.117 -0.256 0.000 1.100 22 I CA 1.187 62.332 61.300 -0.259 0.000 1.374 22 I CB -0.069 37.657 38.000 -0.456 0.000 1.057 22 I HN 0.078 nan 8.210 nan 0.000 0.413 23 V N -1.654 118.128 119.914 -0.219 0.000 3.271 23 V HA 0.522 4.645 4.120 0.005 0.000 0.327 23 V C 0.946 176.965 176.094 -0.124 0.000 1.389 23 V CA -0.621 61.554 62.300 -0.209 0.000 1.156 23 V CB -1.001 30.686 31.823 -0.226 0.000 1.103 23 V HN 0.161 nan 8.190 nan 0.000 0.453 24 A N 1.765 124.535 122.820 -0.082 0.000 2.555 24 A HA 0.426 4.749 4.320 0.005 0.000 0.233 24 A C -1.911 175.654 177.584 -0.031 0.000 1.060 24 A CA -0.493 51.527 52.037 -0.029 0.000 0.759 24 A CB -0.749 18.241 19.000 -0.017 0.000 0.995 24 A HN 0.498 nan 8.150 nan 0.000 0.506 25 P HA 0.185 nan 4.420 nan 0.000 0.261 25 P C 1.041 178.343 177.300 0.003 0.000 1.173 25 P CA 1.997 65.098 63.100 0.002 0.000 0.760 25 P CB 0.361 32.068 31.700 0.012 0.000 0.783 26 G N 1.787 110.597 108.800 0.017 0.000 2.179 26 G HA2 -0.249 3.714 3.960 0.005 0.000 0.260 26 G HA3 -0.249 3.714 3.960 0.005 0.000 0.260 26 G C -0.009 174.916 174.900 0.041 0.000 0.977 26 G CA -0.054 45.070 45.100 0.039 0.000 0.641 26 G HN 0.554 nan 8.290 nan 0.000 0.533 27 K N 0.078 120.456 120.400 -0.037 0.000 2.203 27 K HA 0.684 5.007 4.320 0.005 0.000 0.251 27 K C 0.440 176.796 176.600 -0.407 0.000 0.944 27 K CA -0.221 55.992 56.287 -0.125 0.000 0.829 27 K CB 2.187 34.614 32.500 -0.122 0.000 1.125 27 K HN 0.367 nan 8.250 nan 0.000 0.430 28 G N 1.191 109.507 108.800 -0.807 0.000 2.975 28 G HA2 0.613 4.576 3.960 0.005 0.000 0.291 28 G HA3 0.613 4.576 3.960 0.005 0.000 0.291 28 G C -1.239 173.111 174.900 -0.917 0.000 1.334 28 G CA -0.814 43.337 45.100 -1.583 0.000 0.843 28 G HN 0.442 nan 8.290 nan 0.000 0.548 29 I N 0.558 120.681 120.570 -0.745 0.000 2.404 29 I HA 0.326 4.499 4.170 0.005 0.000 0.293 29 I C -0.771 175.410 176.117 0.107 0.000 0.992 29 I CA -0.725 60.466 61.300 -0.183 0.000 1.149 29 I CB 2.016 39.943 38.000 -0.122 0.000 1.315 29 I HN 0.270 nan 8.210 nan 0.000 0.446 30 L N 7.030 128.359 121.223 0.176 0.000 2.278 30 L HA 0.506 4.849 4.340 0.005 0.000 0.287 30 L C 0.305 177.260 176.870 0.142 0.000 1.072 30 L CA 0.059 55.023 54.840 0.207 0.000 0.819 30 L CB 0.716 42.879 42.059 0.173 0.000 1.176 30 L HN 0.690 nan 8.230 nan 0.000 0.435 31 A N 5.126 128.041 122.820 0.158 0.000 2.527 31 A HA 0.650 4.973 4.320 0.005 0.000 0.313 31 A C 0.647 178.270 177.584 0.066 0.000 1.410 31 A CA 0.145 52.255 52.037 0.121 0.000 1.060 31 A CB -0.156 18.933 19.000 0.149 0.000 1.137 31 A HN 1.060 nan 8.150 nan 0.000 0.542 32 A N 2.895 125.724 122.820 0.015 0.000 2.827 32 A HA 0.389 4.712 4.320 0.005 0.000 0.300 32 A C 0.462 178.049 177.584 0.006 0.000 1.237 32 A CA 0.168 52.184 52.037 -0.035 0.000 0.964 32 A CB -0.100 18.815 19.000 -0.142 0.000 1.143 32 A HN 0.712 nan 8.150 nan 0.000 0.554 33 D N -0.625 119.802 120.400 0.045 0.000 2.463 33 D HA 0.111 4.754 4.640 0.005 0.000 0.224 33 D C -0.451 175.899 176.300 0.082 0.000 1.174 33 D CA -0.198 53.862 54.000 0.100 0.000 0.829 33 D CB -0.150 40.703 40.800 0.088 0.000 0.993 33 D HN 0.283 nan 8.370 nan 0.000 0.497 34 E N 1.254 121.456 120.200 0.003 0.000 2.452 34 E HA 0.105 4.458 4.350 0.005 0.000 0.261 34 E C 0.641 177.029 176.600 -0.353 0.000 0.987 34 E CA -0.001 56.342 56.400 -0.096 0.000 0.926 34 E CB 0.500 30.171 29.700 -0.048 0.000 0.934 34 E HN 0.290 nan 8.360 nan 0.000 0.452 35 S N 1.845 117.222 115.700 -0.538 0.000 2.569 35 S HA -0.027 4.446 4.470 0.005 0.000 0.274 35 S C 1.054 175.271 174.600 -0.638 0.000 1.353 35 S CA -0.158 57.414 58.200 -1.048 0.000 1.023 35 S CB 0.903 63.781 63.200 -0.536 0.000 0.876 35 S HN 0.525 nan 8.310 nan 0.000 0.540 36 T N 2.275 116.478 114.554 -0.585 0.000 2.737 36 T HA -0.063 4.290 4.350 0.005 0.000 0.269 36 T C 1.981 176.607 174.700 -0.124 0.000 1.040 36 T CA 1.814 63.792 62.100 -0.203 0.000 1.142 36 T CB -1.109 67.730 68.868 -0.049 0.000 0.861 36 T HN 0.874 nan 8.240 nan 0.000 0.456 37 G N 0.404 109.123 108.800 -0.134 0.000 2.404 37 G HA2 -0.186 3.777 3.960 0.005 0.000 0.215 37 G HA3 -0.186 3.777 3.960 0.005 0.000 0.215 37 G C 1.841 176.693 174.900 -0.079 0.000 1.174 37 G CA 1.121 46.171 45.100 -0.083 0.000 0.780 37 G HN 0.528 nan 8.290 nan 0.000 0.537 38 S N 0.253 115.889 115.700 -0.106 0.000 2.353 38 S HA -0.142 4.331 4.470 0.005 0.000 0.222 38 S C 2.365 176.929 174.600 -0.060 0.000 1.035 38 S CA 1.426 59.578 58.200 -0.079 0.000 1.025 38 S CB -0.302 62.844 63.200 -0.090 0.000 0.902 38 S HN 0.184 nan 8.310 nan 0.000 0.440 39 I N 1.830 122.359 120.570 -0.068 0.000 2.454 39 I HA 0.006 4.179 4.170 0.005 0.000 0.254 39 I C 2.339 178.445 176.117 -0.018 0.000 1.156 39 I CA 1.075 62.361 61.300 -0.024 0.000 1.433 39 I CB -0.723 37.283 38.000 0.010 0.000 1.082 39 I HN 0.370 nan 8.210 nan 0.000 0.432 40 A N 0.072 122.876 122.820 -0.025 0.000 1.908 40 A HA -0.257 4.066 4.320 0.005 0.000 0.218 40 A C 2.372 179.939 177.584 -0.028 0.000 1.181 40 A CA 1.844 53.870 52.037 -0.018 0.000 0.627 40 A CB -0.577 18.411 19.000 -0.019 0.000 0.818 40 A HN 0.413 nan 8.150 nan 0.000 0.445 41 K N -1.046 119.333 120.400 -0.035 0.000 2.057 41 K HA -0.147 4.176 4.320 0.005 0.000 0.207 41 K C 2.321 178.895 176.600 -0.044 0.000 1.049 41 K CA 1.470 57.734 56.287 -0.037 0.000 0.931 41 K CB -0.159 32.320 32.500 -0.034 0.000 0.714 41 K HN 0.218 nan 8.250 nan 0.000 0.440 42 R N 1.040 121.510 120.500 -0.049 0.000 2.083 42 R HA -0.062 4.281 4.340 0.005 0.000 0.237 42 R C 2.200 178.446 176.300 -0.091 0.000 1.137 42 R CA 1.253 57.309 56.100 -0.072 0.000 0.951 42 R CB -0.689 29.556 30.300 -0.092 0.000 0.851 42 R HN 0.160 nan 8.270 nan 0.000 0.434 43 L N 0.102 121.280 121.223 -0.074 0.000 2.093 43 L HA -0.159 4.184 4.340 0.005 0.000 0.208 43 L C 2.640 179.456 176.870 -0.089 0.000 1.085 43 L CA 1.302 56.096 54.840 -0.076 0.000 0.755 43 L CB -0.564 41.485 42.059 -0.016 0.000 0.904 43 L HN 0.333 nan 8.230 nan 0.000 0.435 44 Q N 0.361 120.122 119.800 -0.064 0.000 2.084 44 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 44 Q C 2.391 178.350 176.000 -0.068 0.000 0.978 44 Q CA 2.196 57.962 55.803 -0.061 0.000 0.844 44 Q CB -0.001 28.711 28.738 -0.044 0.000 0.898 44 Q HN 0.602 nan 8.270 nan 0.000 0.426 45 S N 0.249 115.910 115.700 -0.066 0.000 2.442 45 S HA -0.133 4.340 4.470 0.005 0.000 0.236 45 S C 1.630 176.185 174.600 -0.075 0.000 1.007 45 S CA 1.124 59.287 58.200 -0.061 0.000 0.965 45 S CB -0.543 62.627 63.200 -0.051 0.000 0.773 45 S HN 0.545 nan 8.310 nan 0.000 0.504 46 I N -2.971 117.536 120.570 -0.106 0.000 3.927 46 I HA 0.644 4.817 4.170 0.005 0.000 0.332 46 I C 1.078 177.093 176.117 -0.171 0.000 1.485 46 I CA -0.100 61.116 61.300 -0.141 0.000 1.131 46 I CB -0.131 37.765 38.000 -0.173 0.000 1.092 46 I HN 0.203 nan 8.210 nan 0.000 0.410 47 G N 1.387 110.108 108.800 -0.132 0.000 2.221 47 G HA2 -0.234 3.729 3.960 0.005 0.000 0.265 47 G HA3 -0.234 3.729 3.960 0.005 0.000 0.265 47 G C 0.063 174.874 174.900 -0.148 0.000 1.041 47 G CA 0.504 45.531 45.100 -0.122 0.000 0.807 47 G HN 0.484 nan 8.290 nan 0.000 0.502 48 T N 1.053 115.509 114.554 -0.164 0.000 2.807 48 T HA 0.487 4.840 4.350 0.005 0.000 0.279 48 T C 0.001 174.647 174.700 -0.090 0.000 0.993 48 T CA -0.743 61.252 62.100 -0.174 0.000 0.970 48 T CB 1.752 70.434 68.868 -0.309 0.000 0.950 48 T HN 0.250 nan 8.240 nan 0.000 0.441 49 E N 2.455 122.619 120.200 -0.061 0.000 2.414 49 E HA -0.028 4.325 4.350 0.005 0.000 0.263 49 E C 0.252 176.857 176.600 0.008 0.000 1.000 49 E CA -0.132 56.254 56.400 -0.023 0.000 0.914 49 E CB 0.301 29.992 29.700 -0.015 0.000 0.948 49 E HN 0.487 nan 8.360 nan 0.000 0.444 50 N N 2.402 121.110 118.700 0.013 0.000 2.895 50 N HA -0.029 4.714 4.740 0.005 0.000 0.277 50 N C -0.952 174.588 175.510 0.050 0.000 1.185 50 N CA -0.056 53.015 53.050 0.036 0.000 1.106 50 N CB 0.022 38.521 38.487 0.020 0.000 1.422 50 N HN 0.368 nan 8.380 nan 0.000 0.521 51 T N -1.514 113.083 114.554 0.072 0.000 2.943 51 T HA 0.240 4.594 4.350 0.005 0.000 0.284 51 T C 0.976 175.741 174.700 0.109 0.000 1.015 51 T CA -0.785 61.361 62.100 0.078 0.000 1.042 51 T CB 1.604 70.513 68.868 0.069 0.000 1.055 51 T HN 0.378 nan 8.240 nan 0.000 0.500 52 E N 0.046 120.308 120.200 0.104 0.000 2.118 52 E HA -0.229 4.124 4.350 0.005 0.000 0.195 52 E C 1.728 178.419 176.600 0.151 0.000 0.992 52 E CA 1.335 57.810 56.400 0.125 0.000 0.804 52 E CB 0.012 29.776 29.700 0.107 0.000 0.741 52 E HN 0.786 nan 8.360 nan 0.000 0.458 53 E N 1.040 121.324 120.200 0.139 0.000 2.077 53 E HA -0.185 4.168 4.350 0.005 0.000 0.193 53 E C 1.671 178.417 176.600 0.244 0.000 0.989 53 E CA 1.580 58.079 56.400 0.166 0.000 0.800 53 E CB -0.227 29.545 29.700 0.120 0.000 0.746 53 E HN 0.226 nan 8.360 nan 0.000 0.452 54 N N 0.261 119.106 118.700 0.242 0.000 2.188 54 N HA -0.085 4.658 4.740 0.005 0.000 0.184 54 N C 1.790 177.548 175.510 0.414 0.000 1.018 54 N CA 0.985 54.255 53.050 0.367 0.000 0.858 54 N CB -0.242 38.421 38.487 0.294 0.000 0.989 54 N HN 0.192 nan 8.380 nan 0.000 0.426 55 R N 0.710 121.386 120.500 0.293 0.000 2.073 55 R HA -0.021 4.322 4.340 0.005 0.000 0.234 55 R C 2.277 178.733 176.300 0.260 0.000 1.134 55 R CA 0.880 57.141 56.100 0.268 0.000 0.952 55 R CB -0.222 30.198 30.300 0.200 0.000 0.850 55 R HN 0.232 nan 8.270 nan 0.000 0.433 56 R N 0.202 120.864 120.500 0.271 0.000 2.073 56 R HA -0.163 4.180 4.340 0.005 0.000 0.234 56 R C 2.161 178.636 176.300 0.291 0.000 1.134 56 R CA 1.592 57.883 56.100 0.317 0.000 0.952 56 R CB -0.354 30.096 30.300 0.249 0.000 0.850 56 R HN 0.148 nan 8.270 nan 0.000 0.433 57 F N 0.386 120.420 119.950 0.141 0.000 2.134 57 F HA -0.268 4.261 4.527 0.004 0.000 0.299 57 F C 2.129 177.819 175.800 -0.183 0.000 1.097 57 F CA 1.678 59.704 58.000 0.044 0.000 1.264 57 F CB -0.535 38.537 39.000 0.120 0.000 1.001 57 F HN 0.106 nan 8.300 nan 0.000 0.479 58 Y N 1.020 121.168 120.300 -0.254 0.000 2.181 58 Y HA -0.207 4.345 4.550 0.004 0.000 0.288 58 Y C 2.427 178.023 175.900 -0.505 0.000 1.146 58 Y CA 1.791 59.507 58.100 -0.640 0.000 1.164 58 Y CB -0.607 37.614 38.460 -0.398 0.000 0.982 58 Y HN -0.110 nan 8.280 nan 0.000 0.515 59 R N 0.402 120.607 120.500 -0.492 0.000 2.092 59 R HA -0.144 4.199 4.340 0.005 0.000 0.231 59 R C 2.449 178.238 176.300 -0.851 0.000 1.119 59 R CA 1.599 57.293 56.100 -0.677 0.000 0.970 59 R CB -0.818 29.211 30.300 -0.450 0.000 0.864 59 R HN 0.569 nan 8.270 nan 0.000 0.440 60 Q N 0.347 119.744 119.800 -0.671 0.000 2.096 60 Q HA -0.194 4.149 4.340 0.005 0.000 0.204 60 Q C 2.003 177.647 176.000 -0.592 0.000 0.982 60 Q CA 1.756 57.236 55.803 -0.537 0.000 0.850 60 Q CB -0.226 28.376 28.738 -0.226 0.000 0.901 60 Q HN 0.417 nan 8.270 nan 0.000 0.422 61 L N 0.263 121.027 121.223 -0.764 0.000 2.013 61 L HA -0.244 4.099 4.340 0.005 0.000 0.212 61 L C 2.202 178.744 176.870 -0.547 0.000 1.073 61 L CA 1.423 55.857 54.840 -0.677 0.000 0.753 61 L CB -0.209 41.365 42.059 -0.809 0.000 0.890 61 L HN 0.334 nan 8.230 nan 0.000 0.432 62 L N -0.728 120.060 121.223 -0.725 0.000 2.056 62 L HA -0.221 4.122 4.340 0.005 0.000 0.207 62 L C 2.486 179.043 176.870 -0.521 0.000 1.078 62 L CA 1.113 55.480 54.840 -0.787 0.000 0.749 62 L CB -0.507 40.966 42.059 -0.977 0.000 0.901 62 L HN 0.317 nan 8.230 nan 0.000 0.433 63 L N -0.545 120.379 121.223 -0.497 0.000 2.217 63 L HA -0.091 4.252 4.340 0.005 0.000 0.211 63 L C 2.210 178.965 176.870 -0.191 0.000 1.107 63 L CA 1.521 56.153 54.840 -0.346 0.000 0.783 63 L CB -0.735 41.029 42.059 -0.491 0.000 0.919 63 L HN 0.433 nan 8.230 nan 0.000 0.442 64 T N -2.993 111.443 114.554 -0.197 0.000 3.145 64 T HA 0.439 4.792 4.350 0.005 0.000 0.255 64 T C 0.750 175.412 174.700 -0.063 0.000 1.039 64 T CA -0.069 61.967 62.100 -0.106 0.000 0.928 64 T CB -0.004 68.799 68.868 -0.108 0.000 1.029 64 T HN 0.151 nan 8.240 nan 0.000 0.554 65 A N 2.562 125.365 122.820 -0.027 0.000 2.547 65 A HA 0.380 4.703 4.320 0.005 0.000 0.233 65 A C 0.603 178.202 177.584 0.025 0.000 1.067 65 A CA -0.103 51.961 52.037 0.045 0.000 0.763 65 A CB -0.350 18.778 19.000 0.214 0.000 1.007 65 A HN 0.809 nan 8.150 nan 0.000 0.506 66 D N 0.308 120.716 120.400 0.012 0.000 2.349 66 D HA 0.073 4.716 4.640 0.005 0.000 0.239 66 D C 0.016 176.314 176.300 -0.003 0.000 1.315 66 D CA 0.054 54.055 54.000 0.002 0.000 0.937 66 D CB 0.339 41.140 40.800 0.001 0.000 1.133 66 D HN 0.403 nan 8.370 nan 0.000 0.489 67 D N -1.172 119.225 120.400 -0.004 0.000 2.378 67 D HA -0.055 4.588 4.640 0.005 0.000 0.222 67 D C 1.699 177.991 176.300 -0.013 0.000 0.980 67 D CA 0.407 54.404 54.000 -0.005 0.000 0.907 67 D CB -0.085 40.714 40.800 -0.001 0.000 0.899 67 D HN 0.364 nan 8.370 nan 0.000 0.527 68 R N 0.137 120.623 120.500 -0.023 0.000 2.148 68 R HA -0.079 4.264 4.340 0.005 0.000 0.227 68 R C 2.303 178.572 176.300 -0.053 0.000 1.103 68 R CA 0.838 56.917 56.100 -0.035 0.000 0.983 68 R CB -0.140 30.135 30.300 -0.042 0.000 0.874 68 R HN 0.220 nan 8.270 nan 0.000 0.451 69 V N -0.625 119.250 119.914 -0.066 0.000 2.809 69 V HA -0.141 3.982 4.120 0.005 0.000 0.256 69 V C 1.281 177.362 176.094 -0.022 0.000 1.080 69 V CA 1.549 63.801 62.300 -0.080 0.000 1.102 69 V CB -0.441 31.316 31.823 -0.109 0.000 0.705 69 V HN 0.130 nan 8.190 nan 0.000 0.475 70 N N 2.062 120.757 118.700 -0.008 0.000 2.061 70 N HA -0.082 4.661 4.740 0.005 0.000 0.193 70 N C -0.470 175.042 175.510 0.003 0.000 1.030 70 N CA 2.358 55.410 53.050 0.003 0.000 0.856 70 N CB -2.042 36.447 38.487 0.003 0.000 1.023 70 N HN 0.496 nan 8.380 nan 0.000 0.424 71 P HA 0.110 nan 4.420 nan 0.000 0.230 71 P C 0.581 177.890 177.300 0.016 0.000 1.158 71 P CA 0.634 63.737 63.100 0.005 0.000 0.769 71 P CB -0.017 31.686 31.700 0.004 0.000 0.807 72 C N -1.248 118.067 119.300 0.026 0.000 2.527 72 C HA 0.198 4.661 4.460 0.005 0.000 0.280 72 C C 1.086 176.145 174.990 0.115 0.000 1.353 72 C CA 0.015 59.083 59.018 0.084 0.000 1.749 72 C CB -0.423 27.344 27.740 0.045 0.000 2.088 72 C HN 0.087 nan 8.230 nan 0.000 0.508 73 I N 2.050 122.654 120.570 0.057 0.000 2.359 73 I HA 0.268 4.441 4.170 0.005 0.000 0.284 73 I C 1.297 177.405 176.117 -0.016 0.000 1.018 73 I CA 0.222 61.550 61.300 0.047 0.000 1.173 73 I CB 0.331 38.392 38.000 0.101 0.000 1.326 73 I HN 0.263 nan 8.210 nan 0.000 0.462 74 G N 4.763 113.506 108.800 -0.095 0.000 2.539 74 G HA2 0.259 4.222 3.960 0.005 0.000 0.215 74 G HA3 0.259 4.222 3.960 0.005 0.000 0.215 74 G C 0.633 175.485 174.900 -0.081 0.000 1.141 74 G CA 0.339 45.375 45.100 -0.107 0.000 0.806 74 G HN 0.678 nan 8.290 nan 0.000 0.533 75 G N -1.335 107.424 108.800 -0.068 0.000 2.696 75 G HA2 0.492 4.455 3.960 0.005 0.000 0.295 75 G HA3 0.492 4.455 3.960 0.005 0.000 0.295 75 G C -2.033 172.968 174.900 0.169 0.000 1.398 75 G CA -0.375 44.770 45.100 0.075 0.000 0.920 75 G HN 0.295 nan 8.290 nan 0.000 0.492 76 V N 1.831 121.897 119.914 0.255 0.000 2.525 76 V HA 0.446 4.570 4.120 0.005 0.000 0.299 76 V C -0.394 175.750 176.094 0.083 0.000 1.034 76 V CA -0.653 61.726 62.300 0.132 0.000 0.863 76 V CB 1.482 33.315 31.823 0.016 0.000 0.999 76 V HN 0.800 nan 8.190 nan 0.000 0.423 77 I N 6.046 126.664 120.570 0.080 0.000 2.365 77 I HA 0.546 4.719 4.170 0.005 0.000 0.291 77 I C -0.751 175.316 176.117 -0.083 0.000 1.004 77 I CA 0.036 61.288 61.300 -0.080 0.000 1.311 77 I CB 0.656 38.655 38.000 -0.003 0.000 1.401 77 I HN 0.523 nan 8.210 nan 0.000 0.491 78 L N 7.147 128.280 121.223 -0.150 0.000 2.333 78 L HA 0.480 4.823 4.340 0.005 0.000 0.269 78 L C -0.610 176.241 176.870 -0.032 0.000 1.010 78 L CA -0.841 53.948 54.840 -0.086 0.000 0.818 78 L CB 1.645 43.623 42.059 -0.134 0.000 1.306 78 L HN 0.509 nan 8.230 nan 0.000 0.430 79 F N -0.001 119.905 119.950 -0.074 0.000 2.380 79 F HA 0.186 4.716 4.527 0.005 0.000 0.325 79 F C 1.556 177.365 175.800 0.015 0.000 1.136 79 F CA 0.130 58.120 58.000 -0.018 0.000 1.171 79 F CB 0.785 39.801 39.000 0.027 0.000 1.230 79 F HN 0.544 nan 8.300 nan 0.000 0.554 80 H N 1.696 120.275 119.070 -0.818 0.000 2.292 80 H HA -0.262 4.297 4.556 0.005 0.000 0.292 80 H C 2.156 177.488 175.328 0.007 0.000 1.100 80 H CA 2.678 58.501 56.048 -0.375 0.000 1.238 80 H CB -0.120 29.378 29.762 -0.439 0.000 1.355 80 H HN 0.820 nan 8.280 nan 0.000 0.484 81 E N -1.006 119.318 120.200 0.207 0.000 2.085 81 E HA -0.193 4.160 4.350 0.005 0.000 0.194 81 E C 1.902 178.636 176.600 0.223 0.000 0.994 81 E CA 1.957 58.546 56.400 0.316 0.000 0.801 81 E CB -0.078 29.867 29.700 0.409 0.000 0.743 81 E HN 0.612 nan 8.360 nan 0.000 0.453 82 T N 1.452 116.131 114.554 0.207 0.000 2.867 82 T HA -0.132 4.221 4.350 0.005 0.000 0.268 82 T C 1.787 176.542 174.700 0.092 0.000 1.057 82 T CA 0.883 63.107 62.100 0.207 0.000 1.136 82 T CB -0.257 68.719 68.868 0.181 0.000 0.874 82 T HN 0.120 nan 8.240 nan 0.000 0.466 83 L N 0.414 121.550 121.223 -0.144 0.000 2.189 83 L HA -0.100 4.244 4.340 0.005 0.000 0.214 83 L C 1.130 177.638 176.870 -0.605 0.000 1.097 83 L CA 1.687 56.264 54.840 -0.439 0.000 0.764 83 L CB -0.497 41.133 42.059 -0.715 0.000 0.900 83 L HN 0.331 nan 8.230 nan 0.000 0.436 84 Y N -1.640 118.618 120.300 -0.070 0.000 2.555 84 Y HA 0.331 4.884 4.550 0.005 0.000 0.259 84 Y C 0.978 176.819 175.900 -0.098 0.000 1.179 84 Y CA -0.630 57.423 58.100 -0.077 0.000 1.230 84 Y CB -0.156 38.256 38.460 -0.080 0.000 1.146 84 Y HN 0.215 nan 8.280 nan 0.000 0.526 85 Q N 0.668 120.431 119.800 -0.062 0.000 2.199 85 Q HA 0.457 4.800 4.340 0.005 0.000 0.232 85 Q C -0.557 175.014 176.000 -0.715 0.000 0.969 85 Q CA -0.643 54.986 55.803 -0.290 0.000 0.925 85 Q CB 1.368 29.985 28.738 -0.201 0.000 1.198 85 Q HN 0.123 nan 8.270 nan 0.000 0.494 86 K N 0.028 119.939 120.400 -0.815 0.000 2.371 86 K HA 0.590 4.913 4.320 0.005 0.000 0.251 86 K C -1.157 174.986 176.600 -0.761 0.000 0.934 86 K CA -0.685 55.171 56.287 -0.718 0.000 0.798 86 K CB 1.984 34.308 32.500 -0.293 0.000 1.204 86 K HN 0.650 nan 8.250 nan 0.000 0.427 87 A N 1.290 123.856 122.820 -0.423 0.000 2.406 87 A HA 0.022 4.345 4.320 0.005 0.000 0.243 87 A C 0.494 178.067 177.584 -0.019 0.000 1.082 87 A CA -0.025 52.009 52.037 -0.005 0.000 0.786 87 A CB 0.060 19.148 19.000 0.146 0.000 1.029 87 A HN 0.857 nan 8.150 nan 0.000 0.495 88 D N 0.575 121.004 120.400 0.049 0.000 2.172 88 D HA -0.192 4.451 4.640 0.005 0.000 0.196 88 D C 1.210 177.530 176.300 0.033 0.000 0.999 88 D CA 2.004 56.039 54.000 0.059 0.000 0.856 88 D CB -0.193 40.666 40.800 0.100 0.000 0.934 88 D HN 0.778 nan 8.370 nan 0.000 0.453 89 D N -0.975 119.442 120.400 0.027 0.000 2.363 89 D HA 0.033 4.676 4.640 0.005 0.000 0.226 89 D C 1.572 177.874 176.300 0.003 0.000 1.020 89 D CA 1.045 55.056 54.000 0.018 0.000 0.892 89 D CB -0.226 40.587 40.800 0.022 0.000 0.900 89 D HN 0.286 nan 8.370 nan 0.000 0.531 90 G N 0.177 108.968 108.800 -0.015 0.000 2.195 90 G HA2 -0.315 3.648 3.960 0.005 0.000 0.246 90 G HA3 -0.315 3.648 3.960 0.005 0.000 0.246 90 G C 0.269 175.143 174.900 -0.043 0.000 0.984 90 G CA -0.093 44.988 45.100 -0.032 0.000 0.633 90 G HN 0.457 nan 8.290 nan 0.000 0.525 91 R N 1.358 121.840 120.500 -0.031 0.000 2.401 91 R HA 0.360 4.703 4.340 0.005 0.000 0.299 91 R C -2.375 173.888 176.300 -0.062 0.000 1.064 91 R CA -1.442 54.644 56.100 -0.022 0.000 1.000 91 R CB 0.364 30.672 30.300 0.012 0.000 0.973 91 R HN 0.139 nan 8.270 nan 0.000 0.438 92 P HA -0.103 nan 4.420 nan 0.000 0.264 92 P C 0.290 177.594 177.300 0.008 0.000 1.183 92 P CA 0.184 63.229 63.100 -0.091 0.000 0.763 92 P CB 0.308 31.977 31.700 -0.052 0.000 0.807 93 F N 4.173 124.080 119.950 -0.073 0.000 2.115 93 F HA -0.149 4.381 4.527 0.006 0.000 0.300 93 F C -0.439 175.303 175.800 -0.098 0.000 1.092 93 F CA 1.694 59.639 58.000 -0.092 0.000 1.245 93 F CB -2.852 36.084 39.000 -0.106 0.000 0.995 93 F HN 0.428 nan 8.300 nan 0.000 0.481 94 P HA -0.183 nan 4.420 nan 0.000 0.216 94 P C 1.622 178.928 177.300 0.009 0.000 1.150 94 P CA 1.558 64.653 63.100 -0.009 0.000 0.837 94 P CB -0.039 31.623 31.700 -0.064 0.000 0.786 95 Q N -0.741 119.070 119.800 0.019 0.000 2.084 95 Q HA -0.102 4.241 4.340 0.005 0.000 0.202 95 Q C 2.120 178.138 176.000 0.029 0.000 0.978 95 Q CA 1.230 57.045 55.803 0.019 0.000 0.844 95 Q CB -1.382 27.364 28.738 0.014 0.000 0.898 95 Q HN 0.037 nan 8.270 nan 0.000 0.426 96 V N 0.400 120.347 119.914 0.055 0.000 2.287 96 V HA -0.295 3.828 4.120 0.005 0.000 0.248 96 V C 2.035 178.137 176.094 0.014 0.000 1.053 96 V CA 1.891 64.219 62.300 0.047 0.000 1.027 96 V CB -0.580 31.300 31.823 0.095 0.000 0.646 96 V HN 0.349 nan 8.190 nan 0.000 0.447 97 I N -0.473 120.100 120.570 0.005 0.000 2.142 97 I HA -0.265 3.908 4.170 0.005 0.000 0.240 97 I C 2.551 178.674 176.117 0.010 0.000 1.078 97 I CA 1.770 63.066 61.300 -0.006 0.000 1.343 97 I CB -0.448 37.541 38.000 -0.017 0.000 1.046 97 I HN 0.226 nan 8.210 nan 0.000 0.405 98 K N 0.704 121.112 120.400 0.013 0.000 2.057 98 K HA -0.158 4.165 4.320 0.005 0.000 0.207 98 K C 2.244 178.853 176.600 0.015 0.000 1.049 98 K CA 1.871 58.168 56.287 0.017 0.000 0.931 98 K CB -0.292 32.217 32.500 0.015 0.000 0.714 98 K HN 0.405 nan 8.250 nan 0.000 0.440 99 S N 1.104 116.812 115.700 0.014 0.000 2.447 99 S HA -0.106 4.367 4.470 0.005 0.000 0.233 99 S C 1.450 176.056 174.600 0.011 0.000 1.006 99 S CA 0.964 59.172 58.200 0.012 0.000 0.957 99 S CB -0.095 63.112 63.200 0.013 0.000 0.773 99 S HN 0.199 nan 8.310 nan 0.000 0.507 100 K N 0.773 121.180 120.400 0.011 0.000 2.437 100 K HA 0.316 4.639 4.320 0.005 0.000 0.198 100 K C 1.094 177.701 176.600 0.012 0.000 1.024 100 K CA 0.315 56.609 56.287 0.011 0.000 1.148 100 K CB -0.068 32.439 32.500 0.011 0.000 0.860 100 K HN 0.517 nan 8.250 nan 0.000 0.515 101 G N 1.059 109.867 108.800 0.013 0.000 2.143 101 G HA2 -0.242 3.722 3.960 0.005 0.000 0.249 101 G HA3 -0.242 3.722 3.960 0.005 0.000 0.249 101 G C 0.299 175.209 174.900 0.015 0.000 0.981 101 G CA -0.128 44.980 45.100 0.012 0.000 0.665 101 G HN 0.476 nan 8.290 nan 0.000 0.528 102 G N -0.907 107.906 108.800 0.023 0.000 2.420 102 G HA2 0.646 4.609 3.960 0.005 0.000 0.284 102 G HA3 0.646 4.609 3.960 0.005 0.000 0.284 102 G C 0.100 175.034 174.900 0.057 0.000 1.177 102 G CA 0.024 45.145 45.100 0.035 0.000 0.841 102 G HN 0.879 nan 8.290 nan 0.000 0.527 103 V N 1.506 121.476 119.914 0.094 0.000 2.607 103 V HA 0.231 4.354 4.120 0.005 0.000 0.289 103 V C 0.393 176.641 176.094 0.257 0.000 1.053 103 V CA -0.604 61.796 62.300 0.167 0.000 0.996 103 V CB 1.537 33.468 31.823 0.180 0.000 0.995 103 V HN 0.475 nan 8.190 nan 0.000 0.476 104 V N 3.750 123.739 119.914 0.125 0.000 2.432 104 V HA 0.664 4.787 4.120 0.005 0.000 0.275 104 V C 0.785 176.646 176.094 -0.388 0.000 1.043 104 V CA 0.020 62.283 62.300 -0.061 0.000 0.925 104 V CB 1.154 32.919 31.823 -0.097 0.000 0.985 104 V HN 1.019 nan 8.190 nan 0.000 0.466 105 G N 3.549 111.814 108.800 -0.892 0.000 2.454 105 G HA2 0.719 4.682 3.960 0.005 0.000 0.329 105 G HA3 0.719 4.682 3.960 0.005 0.000 0.329 105 G C -1.525 172.919 174.900 -0.760 0.000 1.177 105 G CA -0.547 43.589 45.100 -1.607 0.000 0.951 105 G HN 0.559 nan 8.290 nan 0.000 0.485 106 I N 0.067 120.264 120.570 -0.621 0.000 2.499 106 I HA 0.399 4.572 4.170 0.005 0.000 0.288 106 I C -0.078 175.861 176.117 -0.298 0.000 1.048 106 I CA -1.264 59.742 61.300 -0.490 0.000 1.062 106 I CB 1.937 39.479 38.000 -0.762 0.000 1.238 106 I HN 0.361 nan 8.210 nan 0.000 0.426 107 K N 6.433 126.714 120.400 -0.199 0.000 2.383 107 K HA 0.253 4.576 4.320 0.005 0.000 0.286 107 K C 0.494 177.052 176.600 -0.070 0.000 1.051 107 K CA 0.142 56.386 56.287 -0.072 0.000 0.974 107 K CB 0.756 33.270 32.500 0.022 0.000 0.968 107 K HN 0.633 nan 8.250 nan 0.000 0.475 108 V N 0.413 120.344 119.914 0.028 0.000 3.645 108 V HA 0.057 4.180 4.120 0.005 0.000 0.275 108 V C 0.326 176.459 176.094 0.065 0.000 1.356 108 V CA 0.146 62.533 62.300 0.145 0.000 1.051 108 V CB -0.483 31.547 31.823 0.344 0.000 0.828 108 V HN 0.815 nan 8.190 nan 0.000 0.441 109 D N 0.871 121.154 120.400 -0.196 0.000 2.368 109 D HA 0.156 4.799 4.640 0.005 0.000 0.240 109 D C 0.300 176.378 176.300 -0.370 0.000 1.169 109 D CA -0.182 53.407 54.000 -0.684 0.000 0.906 109 D CB 0.640 40.645 40.800 -1.325 0.000 1.187 109 D HN 0.255 nan 8.370 nan 0.000 0.435 110 K N 0.655 120.824 120.400 -0.385 0.000 2.699 110 K HA 0.404 4.727 4.320 0.005 0.000 0.210 110 K C 0.150 176.648 176.600 -0.169 0.000 1.076 110 K CA -0.243 55.939 56.287 -0.176 0.000 1.109 110 K CB 0.548 32.995 32.500 -0.089 0.000 0.862 110 K HN 0.734 nan 8.250 nan 0.000 0.470 111 G N 0.792 109.447 108.800 -0.243 0.000 2.746 111 G HA2 -0.232 3.731 3.960 0.005 0.000 0.685 111 G HA3 -0.232 3.731 3.960 0.005 0.000 0.685 111 G C -0.295 174.501 174.900 -0.175 0.000 1.350 111 G CA -0.569 44.425 45.100 -0.176 0.000 0.837 111 G HN 0.201 nan 8.290 nan 0.000 0.564 112 V N -1.627 118.216 119.914 -0.119 0.000 2.834 112 V HA 0.831 4.954 4.120 0.005 0.000 0.301 112 V C 1.008 177.075 176.094 -0.045 0.000 1.066 112 V CA 0.157 62.410 62.300 -0.078 0.000 1.052 112 V CB 1.106 32.895 31.823 -0.056 0.000 1.021 112 V HN 2.228 nan 8.190 nan 0.000 0.480 113 V N 0.452 120.353 119.914 -0.022 0.000 2.876 113 V HA 0.739 4.862 4.120 0.005 0.000 0.312 113 V C -2.673 173.423 176.094 0.004 0.000 1.085 113 V CA -2.332 59.964 62.300 -0.006 0.000 0.945 113 V CB 1.733 33.558 31.823 0.002 0.000 1.017 113 V HN 0.869 nan 8.190 nan 0.000 0.428 114 P HA 0.278 nan 4.420 nan 0.000 0.271 114 P C -0.698 176.612 177.300 0.016 0.000 1.216 114 P CA -0.040 63.066 63.100 0.010 0.000 0.776 114 P CB 0.984 32.690 31.700 0.009 0.000 0.881 115 L N 2.516 123.749 121.223 0.018 0.000 2.261 115 L HA 0.371 4.714 4.340 0.005 0.000 0.289 115 L C 1.014 177.896 176.870 0.019 0.000 1.059 115 L CA -0.776 54.077 54.840 0.021 0.000 0.816 115 L CB 0.826 42.899 42.059 0.023 0.000 1.191 115 L HN 0.427 nan 8.230 nan 0.000 0.431 116 A N 2.698 125.528 122.820 0.018 0.000 2.483 116 A HA 0.448 4.771 4.320 0.005 0.000 0.238 116 A C 1.262 178.855 177.584 0.016 0.000 1.070 116 A CA 0.587 52.633 52.037 0.016 0.000 0.770 116 A CB 0.120 19.128 19.000 0.014 0.000 1.008 116 A HN 1.120 nan 8.150 nan 0.000 0.497 117 G N 0.988 109.797 108.800 0.015 0.000 2.148 117 G HA2 -0.138 3.825 3.960 0.005 0.000 0.254 117 G HA3 -0.138 3.825 3.960 0.005 0.000 0.254 117 G C 0.457 175.367 174.900 0.017 0.000 0.981 117 G CA 1.335 46.443 45.100 0.014 0.000 0.670 117 G HN 2.216 nan 8.290 nan 0.000 0.528 118 T N -2.786 111.782 114.554 0.023 0.000 2.949 118 T HA 0.558 4.911 4.350 0.005 0.000 0.287 118 T C 0.198 174.921 174.700 0.039 0.000 1.034 118 T CA -0.195 61.924 62.100 0.031 0.000 1.018 118 T CB 1.855 70.741 68.868 0.030 0.000 1.135 118 T HN 0.228 nan 8.240 nan 0.000 0.532 119 N N 0.302 119.035 118.700 0.055 0.000 3.124 119 N HA 0.245 4.988 4.740 0.005 0.000 0.284 119 N C 1.167 176.700 175.510 0.037 0.000 1.209 119 N CA 0.452 53.536 53.050 0.057 0.000 1.149 119 N CB -0.800 37.742 38.487 0.092 0.000 1.434 119 N HN 1.177 nan 8.380 nan 0.000 0.529 120 G N 1.706 110.523 108.800 0.029 0.000 2.225 120 G HA2 -0.281 3.682 3.960 0.005 0.000 0.267 120 G HA3 -0.281 3.682 3.960 0.005 0.000 0.267 120 G C -0.198 174.713 174.900 0.019 0.000 1.024 120 G CA 0.193 45.305 45.100 0.021 0.000 0.784 120 G HN 0.646 nan 8.290 nan 0.000 0.507 121 E N 0.207 120.420 120.200 0.022 0.000 2.349 121 E HA 0.564 4.917 4.350 0.005 0.000 0.262 121 E C 0.752 177.362 176.600 0.017 0.000 1.088 121 E CA 0.211 56.623 56.400 0.019 0.000 0.899 121 E CB 0.883 30.597 29.700 0.023 0.000 1.044 121 E HN 0.432 nan 8.360 nan 0.000 0.420 122 T N -1.622 112.940 114.554 0.015 0.000 2.924 122 T HA 0.494 4.847 4.350 0.005 0.000 0.291 122 T C -0.054 174.659 174.700 0.023 0.000 1.045 122 T CA -0.812 61.296 62.100 0.013 0.000 1.015 122 T CB 1.982 70.852 68.868 0.002 0.000 1.103 122 T HN 0.361 nan 8.240 nan 0.000 0.496 123 T N -0.203 114.368 114.554 0.029 0.000 2.804 123 T HA 0.689 5.042 4.350 0.005 0.000 0.272 123 T C -0.782 173.943 174.700 0.042 0.000 0.986 123 T CA -0.466 61.665 62.100 0.053 0.000 0.999 123 T CB 1.365 70.275 68.868 0.070 0.000 1.307 123 T HN 0.830 nan 8.240 nan 0.000 0.586 124 T N 1.942 116.553 114.554 0.094 0.000 2.841 124 T HA 0.520 4.873 4.350 0.005 0.000 0.283 124 T C -0.620 174.152 174.700 0.120 0.000 1.000 124 T CA -0.715 61.388 62.100 0.005 0.000 0.977 124 T CB 1.480 70.267 68.868 -0.135 0.000 0.979 124 T HN 0.700 nan 8.240 nan 0.000 0.446 125 Q N 1.056 120.831 119.800 -0.041 0.000 2.195 125 Q HA 0.757 5.100 4.340 0.005 0.000 0.250 125 Q C 0.510 176.460 176.000 -0.083 0.000 0.988 125 Q CA -0.937 54.900 55.803 0.058 0.000 0.911 125 Q CB 1.381 30.136 28.738 0.028 0.000 1.258 125 Q HN 0.850 nan 8.270 nan 0.000 0.475 126 G N -0.128 108.780 108.800 0.180 0.000 2.507 126 G HA2 -0.153 3.810 3.960 0.005 0.000 0.205 126 G HA3 -0.153 3.810 3.960 0.005 0.000 0.205 126 G C 0.370 175.547 174.900 0.461 0.000 0.996 126 G CA 0.017 45.236 45.100 0.198 0.000 0.776 126 G HN 0.501 nan 8.290 nan 0.000 0.532 127 L N 0.680 122.167 121.223 0.439 0.000 2.291 127 L HA 0.179 4.522 4.340 0.005 0.000 0.214 127 L C 0.429 177.398 176.870 0.165 0.000 1.120 127 L CA 0.388 55.387 54.840 0.265 0.000 0.799 127 L CB -0.234 41.916 42.059 0.151 0.000 0.925 127 L HN 0.064 nan 8.230 nan 0.000 0.446 128 D N 1.163 121.645 120.400 0.138 0.000 2.371 128 D HA 0.231 4.875 4.640 0.005 0.000 0.256 128 D C 1.220 177.564 176.300 0.072 0.000 1.193 128 D CA 0.956 55.007 54.000 0.085 0.000 0.881 128 D CB 0.994 41.833 40.800 0.064 0.000 1.143 128 D HN 0.249 nan 8.370 nan 0.000 0.473 129 G N 2.089 110.921 108.800 0.054 0.000 2.187 129 G HA2 -0.346 3.618 3.960 0.005 0.000 0.261 129 G HA3 -0.346 3.618 3.960 0.005 0.000 0.261 129 G C 1.012 175.942 174.900 0.050 0.000 1.000 129 G CA 0.560 45.681 45.100 0.036 0.000 0.718 129 G HN 0.512 nan 8.290 nan 0.000 0.519 130 L N 0.944 122.221 121.223 0.090 0.000 2.083 130 L HA 0.083 4.426 4.340 0.005 0.000 0.209 130 L C 2.726 179.651 176.870 0.092 0.000 1.083 130 L CA 3.000 57.918 54.840 0.130 0.000 0.752 130 L CB -0.812 41.364 42.059 0.195 0.000 0.899 130 L HN 0.364 nan 8.230 nan 0.000 0.433 131 S N -0.681 115.055 115.700 0.059 0.000 2.359 131 S HA -0.248 4.225 4.470 0.005 0.000 0.223 131 S C 1.868 176.481 174.600 0.022 0.000 1.039 131 S CA 1.790 60.013 58.200 0.038 0.000 1.042 131 S CB -0.211 63.004 63.200 0.025 0.000 0.915 131 S HN 0.618 nan 8.310 nan 0.000 0.439 132 E N 0.628 120.831 120.200 0.005 0.000 2.106 132 E HA -0.005 4.348 4.350 0.005 0.000 0.192 132 E C 2.381 178.943 176.600 -0.062 0.000 0.984 132 E CA 0.866 57.254 56.400 -0.021 0.000 0.806 132 E CB -0.122 29.563 29.700 -0.025 0.000 0.750 132 E HN 0.441 nan 8.360 nan 0.000 0.458 133 R N -0.217 120.238 120.500 -0.075 0.000 2.073 133 R HA -0.097 4.246 4.340 0.005 0.000 0.234 133 R C 2.394 178.575 176.300 -0.198 0.000 1.134 133 R CA 1.436 57.404 56.100 -0.220 0.000 0.952 133 R CB -0.720 29.506 30.300 -0.122 0.000 0.850 133 R HN 0.257 nan 8.270 nan 0.000 0.433 134 C N 0.260 119.595 119.300 0.059 0.000 2.413 134 C HA -0.143 4.321 4.460 0.005 0.000 0.276 134 C C 2.976 178.025 174.990 0.098 0.000 1.236 134 C CA 0.927 60.042 59.018 0.161 0.000 1.735 134 C CB -1.056 26.765 27.740 0.134 0.000 2.031 134 C HN 0.623 nan 8.230 nan 0.000 0.474 135 A N -0.309 122.533 122.820 0.036 0.000 1.908 135 A HA -0.270 4.053 4.320 0.005 0.000 0.218 135 A C 2.051 179.647 177.584 0.020 0.000 1.181 135 A CA 2.312 54.364 52.037 0.026 0.000 0.627 135 A CB -0.666 18.339 19.000 0.009 0.000 0.818 135 A HN 0.622 nan 8.150 nan 0.000 0.445 136 Q N -1.421 118.361 119.800 -0.031 0.000 2.083 136 Q HA -0.131 4.212 4.340 0.005 0.000 0.198 136 Q C 1.755 177.785 176.000 0.050 0.000 0.969 136 Q CA 1.820 57.601 55.803 -0.037 0.000 0.838 136 Q CB -0.531 28.128 28.738 -0.132 0.000 0.900 136 Q HN 0.674 nan 8.270 nan 0.000 0.436 137 Y N 0.478 120.820 120.300 0.068 0.000 2.181 137 Y HA -0.153 4.400 4.550 0.006 0.000 0.288 137 Y C 2.217 178.117 175.900 -0.001 0.000 1.146 137 Y CA 1.504 59.623 58.100 0.032 0.000 1.164 137 Y CB -0.680 37.792 38.460 0.020 0.000 0.982 137 Y HN 0.123 nan 8.280 nan 0.000 0.515 138 K N 0.932 121.436 120.400 0.174 0.000 2.020 138 K HA -0.210 4.113 4.320 0.005 0.000 0.212 138 K C 1.887 178.529 176.600 0.070 0.000 1.050 138 K CA 1.925 58.269 56.287 0.095 0.000 0.929 138 K CB -0.236 32.310 32.500 0.076 0.000 0.714 138 K HN 0.172 nan 8.250 nan 0.000 0.443 139 K N -0.011 120.430 120.400 0.069 0.000 2.152 139 K HA -0.125 4.198 4.320 0.005 0.000 0.206 139 K C 0.896 177.532 176.600 0.059 0.000 1.048 139 K CA 1.499 57.819 56.287 0.055 0.000 0.933 139 K CB -0.064 32.465 32.500 0.048 0.000 0.721 139 K HN 0.267 nan 8.250 nan 0.000 0.447 140 D N -1.049 119.400 120.400 0.082 0.000 2.328 140 D HA 0.066 4.709 4.640 0.005 0.000 0.221 140 D C 0.936 177.224 176.300 -0.021 0.000 1.072 140 D CA 0.603 54.638 54.000 0.059 0.000 0.850 140 D CB 0.949 41.831 40.800 0.137 0.000 0.922 140 D HN 0.417 nan 8.370 nan 0.000 0.516 141 G N 0.100 108.899 108.800 -0.002 0.000 2.192 141 G HA2 -0.140 3.823 3.960 0.005 0.000 0.193 141 G HA3 -0.140 3.823 3.960 0.005 0.000 0.193 141 G C 0.492 175.368 174.900 -0.041 0.000 0.999 141 G CA -0.061 45.025 45.100 -0.024 0.000 0.659 141 G HN 0.542 nan 8.290 nan 0.000 0.503 142 A N 0.300 123.089 122.820 -0.052 0.000 2.363 142 A HA 0.632 4.955 4.320 0.005 0.000 0.270 142 A C 0.713 178.285 177.584 -0.020 0.000 1.121 142 A CA 0.547 52.524 52.037 -0.101 0.000 0.800 142 A CB 0.456 19.346 19.000 -0.183 0.000 1.052 142 A HN 0.129 nan 8.150 nan 0.000 0.493 143 D N 0.476 120.883 120.400 0.011 0.000 2.474 143 D HA 0.204 4.847 4.640 0.005 0.000 0.213 143 D C -0.346 176.078 176.300 0.206 0.000 1.120 143 D CA 0.749 54.815 54.000 0.110 0.000 0.836 143 D CB 0.395 41.277 40.800 0.136 0.000 1.019 143 D HN 0.557 nan 8.370 nan 0.000 0.507 144 F N 0.217 120.172 119.950 0.007 0.000 2.629 144 F HA 0.801 5.331 4.527 0.005 0.000 0.316 144 F C -1.397 174.424 175.800 0.034 0.000 1.081 144 F CA -1.476 56.534 58.000 0.017 0.000 0.954 144 F CB 1.314 40.316 39.000 0.004 0.000 1.337 144 F HN -0.187 nan 8.300 nan 0.000 0.474 145 A N 1.915 124.864 122.820 0.214 0.000 2.485 145 A HA 0.802 5.125 4.320 0.005 0.000 0.292 145 A C -1.623 176.166 177.584 0.341 0.000 1.147 145 A CA -1.012 51.123 52.037 0.164 0.000 0.750 145 A CB 2.007 21.172 19.000 0.275 0.000 1.331 145 A HN 1.026 nan 8.150 nan 0.000 0.419 146 K N 0.600 121.147 120.400 0.244 0.000 2.378 146 K HA 0.504 4.827 4.320 0.005 0.000 0.252 146 K C -1.900 174.736 176.600 0.061 0.000 0.931 146 K CA -0.444 55.963 56.287 0.199 0.000 0.794 146 K CB 1.744 34.318 32.500 0.123 0.000 1.181 146 K HN 0.760 nan 8.250 nan 0.000 0.425 147 W N 6.072 127.133 121.300 -0.400 0.000 2.830 147 W HA 0.372 5.035 4.660 0.005 0.000 0.335 147 W C -1.674 174.647 176.519 -0.330 0.000 1.043 147 W CA -0.698 56.281 57.345 -0.611 0.000 1.239 147 W CB 1.510 30.017 29.460 -1.588 0.000 1.378 147 W HN 0.725 nan 8.180 nan 0.000 0.456 148 R N 5.432 125.778 120.500 -0.257 0.000 2.229 148 R HA 0.550 4.893 4.340 0.005 0.000 0.332 148 R C -1.104 175.125 176.300 -0.118 0.000 0.989 148 R CA -0.036 55.995 56.100 -0.114 0.000 0.842 148 R CB 0.623 30.858 30.300 -0.109 0.000 1.119 148 R HN 0.427 nan 8.270 nan 0.000 0.456 149 C N 4.108 123.430 119.300 0.037 0.000 2.358 149 C HA 0.558 5.021 4.460 0.005 0.000 0.342 149 C C -0.317 174.681 174.990 0.014 0.000 1.234 149 C CA -0.573 58.474 59.018 0.049 0.000 1.969 149 C CB 1.344 29.151 27.740 0.113 0.000 2.346 149 C HN 0.558 nan 8.230 nan 0.000 0.525 150 V N 4.713 124.630 119.914 0.005 0.000 2.487 150 V HA 0.555 4.679 4.120 0.005 0.000 0.298 150 V C -0.353 175.744 176.094 0.005 0.000 1.028 150 V CA -0.286 62.015 62.300 0.002 0.000 0.860 150 V CB 1.326 33.145 31.823 -0.007 0.000 0.991 150 V HN 0.684 nan 8.190 nan 0.000 0.427 151 L N 4.917 126.141 121.223 0.003 0.000 2.341 151 L HA 0.735 5.078 4.340 0.005 0.000 0.267 151 L C -0.360 176.505 176.870 -0.009 0.000 1.009 151 L CA -0.743 54.095 54.840 -0.002 0.000 0.819 151 L CB 2.244 44.299 42.059 -0.007 0.000 1.323 151 L HN 0.731 nan 8.230 nan 0.000 0.425 152 K N 1.502 121.894 120.400 -0.013 0.000 2.378 152 K HA 0.695 5.018 4.320 0.005 0.000 0.252 152 K C -1.206 175.365 176.600 -0.049 0.000 0.931 152 K CA -0.610 55.664 56.287 -0.021 0.000 0.794 152 K CB 2.135 34.634 32.500 -0.002 0.000 1.181 152 K HN 0.390 nan 8.250 nan 0.000 0.425 153 I N 2.630 123.139 120.570 -0.102 0.000 2.352 153 I HA 0.438 4.611 4.170 0.005 0.000 0.290 153 I C 0.403 176.470 176.117 -0.082 0.000 1.036 153 I CA 0.017 61.211 61.300 -0.176 0.000 1.336 153 I CB 1.175 38.857 38.000 -0.531 0.000 1.407 153 I HN 0.973 nan 8.210 nan 0.000 0.497 154 G N 3.888 112.652 108.800 -0.060 0.000 2.706 154 G HA2 0.222 4.185 3.960 0.005 0.000 0.307 154 G HA3 0.222 4.185 3.960 0.005 0.000 0.307 154 G C 0.015 174.867 174.900 -0.080 0.000 1.307 154 G CA -0.217 44.855 45.100 -0.047 0.000 0.790 154 G HN 0.415 nan 8.290 nan 0.000 0.503 155 E N -0.616 119.485 120.200 -0.165 0.000 2.051 155 E HA -0.082 4.271 4.350 0.005 0.000 0.192 155 E C 1.422 177.861 176.600 -0.270 0.000 0.991 155 E CA 1.657 57.884 56.400 -0.289 0.000 0.799 155 E CB -0.003 29.402 29.700 -0.491 0.000 0.748 155 E HN 0.456 nan 8.360 nan 0.000 0.449 156 H N -1.435 117.640 119.070 0.009 0.000 2.592 156 H HA 0.284 4.843 4.556 0.005 0.000 0.279 156 H C -0.108 175.226 175.328 0.010 0.000 1.089 156 H CA 0.712 56.766 56.048 0.010 0.000 1.150 156 H CB -0.031 29.737 29.762 0.010 0.000 1.575 156 H HN 0.126 nan 8.280 nan 0.000 0.547 157 T N -1.000 113.594 114.554 0.066 0.000 2.907 157 T HA 0.427 4.780 4.350 0.005 0.000 0.292 157 T C -3.131 171.575 174.700 0.011 0.000 1.043 157 T CA -2.365 59.759 62.100 0.040 0.000 1.003 157 T CB 3.246 72.129 68.868 0.025 0.000 1.084 157 T HN -0.191 nan 8.240 nan 0.000 0.483 158 P HA 0.209 nan 4.420 nan 0.000 0.271 158 P C 0.254 177.575 177.300 0.035 0.000 1.220 158 P CA -0.160 62.951 63.100 0.018 0.000 0.768 158 P CB 0.605 32.307 31.700 0.003 0.000 0.848 159 S N 2.221 117.945 115.700 0.039 0.000 2.614 159 S HA 0.344 4.817 4.470 0.005 0.000 0.265 159 S C 1.658 176.276 174.600 0.030 0.000 1.303 159 S CA -0.039 58.187 58.200 0.042 0.000 1.000 159 S CB 0.569 63.793 63.200 0.041 0.000 0.935 159 S HN 0.499 nan 8.310 nan 0.000 0.551 160 A N 1.203 124.040 122.820 0.028 0.000 1.917 160 A HA -0.116 4.207 4.320 0.005 0.000 0.219 160 A C 2.061 179.655 177.584 0.017 0.000 1.182 160 A CA 1.876 53.926 52.037 0.021 0.000 0.633 160 A CB -1.158 17.854 19.000 0.020 0.000 0.819 160 A HN 0.978 nan 8.150 nan 0.000 0.448 161 L N -0.307 120.926 121.223 0.018 0.000 1.989 161 L HA -0.116 4.227 4.340 0.005 0.000 0.211 161 L C 2.729 179.610 176.870 0.018 0.000 1.071 161 L CA 2.473 57.324 54.840 0.018 0.000 0.749 161 L CB -0.893 41.177 42.059 0.018 0.000 0.890 161 L HN 0.358 nan 8.230 nan 0.000 0.431 162 A N -0.391 122.441 122.820 0.020 0.000 1.902 162 A HA -0.184 4.139 4.320 0.005 0.000 0.217 162 A C 2.266 179.858 177.584 0.013 0.000 1.181 162 A CA 2.105 54.154 52.037 0.019 0.000 0.623 162 A CB -0.899 18.113 19.000 0.020 0.000 0.818 162 A HN 0.545 nan 8.150 nan 0.000 0.443 163 I N -1.029 119.546 120.570 0.008 0.000 2.142 163 I HA -0.310 3.863 4.170 0.005 0.000 0.240 163 I C 2.761 178.874 176.117 -0.006 0.000 1.078 163 I CA 1.981 63.280 61.300 -0.003 0.000 1.343 163 I CB -0.366 37.631 38.000 -0.005 0.000 1.046 163 I HN 0.466 nan 8.210 nan 0.000 0.405 164 M N 0.647 120.248 119.600 0.001 0.000 2.065 164 M HA -0.275 4.208 4.480 0.005 0.000 0.259 164 M C 2.287 178.589 176.300 0.002 0.000 1.069 164 M CA 2.161 57.462 55.300 0.002 0.000 1.110 164 M CB -0.188 32.417 32.600 0.010 0.000 1.328 164 M HN 0.130 nan 8.290 nan 0.000 0.405 165 E N 0.752 120.959 120.200 0.011 0.000 2.072 165 E HA -0.158 4.195 4.350 0.005 0.000 0.191 165 E C 1.517 178.128 176.600 0.017 0.000 0.985 165 E CA 1.834 58.245 56.400 0.019 0.000 0.801 165 E CB -0.456 29.262 29.700 0.029 0.000 0.750 165 E HN 0.570 nan 8.360 nan 0.000 0.452 166 N N 0.139 118.850 118.700 0.018 0.000 2.188 166 N HA -0.109 4.634 4.740 0.005 0.000 0.184 166 N C 1.668 177.168 175.510 -0.018 0.000 1.018 166 N CA 1.282 54.349 53.050 0.028 0.000 0.858 166 N CB -0.198 38.309 38.487 0.033 0.000 0.989 166 N HN 0.289 nan 8.380 nan 0.000 0.426 167 A N 1.382 124.174 122.820 -0.046 0.000 1.933 167 A HA -0.167 4.156 4.320 0.005 0.000 0.218 167 A C 2.108 179.606 177.584 -0.143 0.000 1.175 167 A CA 1.558 53.537 52.037 -0.097 0.000 0.628 167 A CB -0.711 18.239 19.000 -0.084 0.000 0.814 167 A HN 0.307 nan 8.150 nan 0.000 0.444 168 N N -0.491 118.146 118.700 -0.105 0.000 2.106 168 N HA -0.118 4.625 4.740 0.005 0.000 0.188 168 N C 1.517 176.879 175.510 -0.247 0.000 1.029 168 N CA 1.536 54.497 53.050 -0.148 0.000 0.848 168 N CB -0.268 38.210 38.487 -0.015 0.000 1.007 168 N HN 0.126 nan 8.380 nan 0.000 0.423 169 V N 0.376 120.201 119.914 -0.149 0.000 2.427 169 V HA -0.090 4.033 4.120 0.005 0.000 0.248 169 V C 2.072 177.915 176.094 -0.418 0.000 1.051 169 V CA 1.176 63.364 62.300 -0.187 0.000 1.048 169 V CB -0.347 31.494 31.823 0.030 0.000 0.666 169 V HN 0.352 nan 8.190 nan 0.000 0.456 170 L N -0.170 120.861 121.223 -0.320 0.000 2.046 170 L HA -0.149 4.194 4.340 0.005 0.000 0.208 170 L C 2.710 179.415 176.870 -0.275 0.000 1.077 170 L CA 1.737 56.395 54.840 -0.304 0.000 0.747 170 L CB -0.748 41.221 42.059 -0.151 0.000 0.896 170 L HN 0.409 nan 8.230 nan 0.000 0.432 171 A N -0.468 122.123 122.820 -0.383 0.000 1.902 171 A HA -0.175 4.148 4.320 0.005 0.000 0.217 171 A C 2.362 179.650 177.584 -0.494 0.000 1.181 171 A CA 1.167 52.908 52.037 -0.492 0.000 0.623 171 A CB -0.382 18.152 19.000 -0.777 0.000 0.818 171 A HN 0.229 nan 8.150 nan 0.000 0.443 172 R N -1.237 118.957 120.500 -0.510 0.000 2.083 172 R HA -0.185 4.158 4.340 0.005 0.000 0.237 172 R C 2.122 178.270 176.300 -0.254 0.000 1.137 172 R CA 1.940 57.877 56.100 -0.272 0.000 0.951 172 R CB -1.222 28.961 30.300 -0.196 0.000 0.851 172 R HN 0.811 nan 8.270 nan 0.000 0.434 173 Y N 0.853 120.828 120.300 -0.542 0.000 2.145 173 Y HA -0.130 4.423 4.550 0.005 0.000 0.286 173 Y C 2.187 177.926 175.900 -0.269 0.000 1.145 173 Y CA 1.411 59.180 58.100 -0.551 0.000 1.148 173 Y CB -0.561 37.208 38.460 -1.152 0.000 0.981 173 Y HN 0.036 nan 8.280 nan 0.000 0.507 174 A N -0.290 122.102 122.820 -0.713 0.000 1.933 174 A HA -0.196 4.127 4.320 0.005 0.000 0.218 174 A C 2.525 179.913 177.584 -0.327 0.000 1.175 174 A CA 1.949 53.615 52.037 -0.618 0.000 0.628 174 A CB -1.456 17.349 19.000 -0.325 0.000 0.814 174 A HN 0.570 nan 8.150 nan 0.000 0.444 175 S N -0.492 115.083 115.700 -0.208 0.000 2.368 175 S HA -0.111 4.362 4.470 0.005 0.000 0.225 175 S C 1.886 176.441 174.600 -0.076 0.000 1.030 175 S CA 1.465 59.619 58.200 -0.077 0.000 0.999 175 S CB -0.485 62.714 63.200 -0.002 0.000 0.844 175 S HN 0.492 nan 8.310 nan 0.000 0.459 176 I N 0.772 121.277 120.570 -0.109 0.000 2.252 176 I HA -0.172 4.001 4.170 0.005 0.000 0.245 176 I C 2.554 178.634 176.117 -0.061 0.000 1.102 176 I CA 0.712 61.977 61.300 -0.058 0.000 1.385 176 I CB -0.507 37.476 38.000 -0.028 0.000 1.064 176 I HN 0.404 nan 8.210 nan 0.000 0.414 177 C N 0.454 119.666 119.300 -0.146 0.000 2.413 177 C HA -0.203 4.260 4.460 0.005 0.000 0.277 177 C C 2.835 177.794 174.990 -0.052 0.000 1.228 177 C CA 0.997 59.948 59.018 -0.112 0.000 1.731 177 C CB -1.144 26.441 27.740 -0.258 0.000 2.042 177 C HN 0.518 nan 8.230 nan 0.000 0.468 178 Q N -0.208 119.555 119.800 -0.062 0.000 2.224 178 Q HA -0.172 4.171 4.340 0.005 0.000 0.203 178 Q C 2.207 178.210 176.000 0.005 0.000 0.970 178 Q CA 0.929 56.730 55.803 -0.003 0.000 0.865 178 Q CB -0.241 28.512 28.738 0.026 0.000 0.922 178 Q HN 0.678 nan 8.270 nan 0.000 0.445 179 Q N 0.223 120.021 119.800 -0.003 0.000 2.364 179 Q HA -0.060 4.283 4.340 0.005 0.000 0.207 179 Q C 0.331 176.336 176.000 0.009 0.000 0.970 179 Q CA 0.968 56.773 55.803 0.003 0.000 0.888 179 Q CB 0.064 28.805 28.738 0.005 0.000 0.951 179 Q HN 0.422 nan 8.270 nan 0.000 0.469 180 N N -1.246 117.464 118.700 0.015 0.000 2.235 180 N HA 0.218 4.961 4.740 0.005 0.000 0.231 180 N C 0.304 175.836 175.510 0.036 0.000 1.177 180 N CA 0.443 53.510 53.050 0.028 0.000 0.874 180 N CB 1.404 39.914 38.487 0.039 0.000 1.097 180 N HN 0.203 nan 8.380 nan 0.000 0.518 181 G N 0.812 109.632 108.800 0.033 0.000 2.160 181 G HA2 -0.234 3.729 3.960 0.005 0.000 0.251 181 G HA3 -0.234 3.729 3.960 0.005 0.000 0.251 181 G C -0.242 174.694 174.900 0.060 0.000 1.008 181 G CA -0.110 45.016 45.100 0.044 0.000 0.724 181 G HN 0.233 nan 8.290 nan 0.000 0.514 182 I N 0.978 121.584 120.570 0.059 0.000 2.354 182 I HA 0.297 4.470 4.170 0.005 0.000 0.292 182 I C 0.856 177.017 176.117 0.074 0.000 0.989 182 I CA -0.901 60.446 61.300 0.078 0.000 1.188 182 I CB 1.657 39.704 38.000 0.078 0.000 1.342 182 I HN -0.149 nan 8.210 nan 0.000 0.457 183 V N 9.463 129.449 119.914 0.120 0.000 2.446 183 V HA 0.099 4.222 4.120 0.005 0.000 0.276 183 V C -1.883 174.278 176.094 0.112 0.000 1.030 183 V CA -1.027 61.334 62.300 0.103 0.000 1.033 183 V CB 0.454 32.334 31.823 0.095 0.000 0.993 183 V HN 0.557 nan 8.190 nan 0.000 0.477 184 P HA 0.313 nan 4.420 nan 0.000 0.282 184 P C -0.436 176.943 177.300 0.132 0.000 1.262 184 P CA -0.175 62.920 63.100 -0.009 0.000 0.773 184 P CB 0.785 32.255 31.700 -0.383 0.000 0.879 185 I N 3.640 124.384 120.570 0.291 0.000 2.352 185 I HA 0.147 4.320 4.170 0.005 0.000 0.290 185 I C 0.411 176.697 176.117 0.281 0.000 1.036 185 I CA -0.820 60.607 61.300 0.211 0.000 1.336 185 I CB 1.180 39.296 38.000 0.192 0.000 1.407 185 I HN 0.012 nan 8.210 nan 0.000 0.497 186 V N 6.737 126.742 119.914 0.152 0.000 2.368 186 V HA 0.140 4.263 4.120 0.005 0.000 0.266 186 V C 0.356 176.478 176.094 0.046 0.000 1.045 186 V CA -0.314 62.056 62.300 0.116 0.000 0.899 186 V CB 1.005 32.823 31.823 -0.009 0.000 1.006 186 V HN 0.729 nan 8.190 nan 0.000 0.470 187 E N 8.078 128.318 120.200 0.067 0.000 2.376 187 E HA 0.353 4.706 4.350 0.005 0.000 0.236 187 E C -2.607 174.013 176.600 0.035 0.000 0.962 187 E CA -1.964 54.461 56.400 0.042 0.000 0.768 187 E CB 1.539 31.271 29.700 0.054 0.000 1.236 187 E HN 0.445 nan 8.360 nan 0.000 0.431 188 P HA 0.161 nan 4.420 nan 0.000 0.245 188 P C -0.884 176.421 177.300 0.008 0.000 1.740 188 P CA -0.256 62.844 63.100 0.000 0.000 1.125 188 P CB 0.354 32.034 31.700 -0.034 0.000 1.747 189 E N 3.840 124.051 120.200 0.018 0.000 2.180 189 E HA 0.223 4.576 4.350 0.005 0.000 0.283 189 E C -0.582 176.027 176.600 0.015 0.000 1.061 189 E CA -0.567 55.847 56.400 0.024 0.000 0.861 189 E CB 0.305 30.021 29.700 0.028 0.000 1.056 189 E HN 0.375 nan 8.360 nan 0.000 0.407 190 I N 6.401 126.979 120.570 0.014 0.000 2.297 190 I HA 0.137 4.310 4.170 0.005 0.000 0.291 190 I C 0.191 176.310 176.117 0.003 0.000 1.033 190 I CA -0.565 60.734 61.300 -0.002 0.000 1.253 190 I CB 0.736 38.728 38.000 -0.013 0.000 1.396 190 I HN 0.456 nan 8.210 nan 0.000 0.476 191 L N 8.806 130.029 121.223 0.001 0.000 2.490 191 L HA 0.101 4.444 4.340 0.005 0.000 0.274 191 L C -1.081 175.791 176.870 0.004 0.000 1.201 191 L CA -1.052 53.794 54.840 0.009 0.000 0.869 191 L CB 0.286 42.356 42.059 0.019 0.000 1.123 191 L HN 0.462 nan 8.230 nan 0.000 0.484 192 P HA 0.017 nan 4.420 nan 0.000 0.245 192 P C -0.387 176.795 177.300 -0.197 0.000 1.212 192 P CA -0.066 62.914 63.100 -0.200 0.000 0.774 192 P CB 0.033 31.401 31.700 -0.554 0.000 0.999 193 D N 0.965 121.358 120.400 -0.012 0.000 2.458 193 D HA 0.398 5.041 4.640 0.005 0.000 0.243 193 D C 1.395 177.772 176.300 0.128 0.000 1.146 193 D CA 1.395 55.435 54.000 0.067 0.000 0.877 193 D CB 0.059 40.906 40.800 0.079 0.000 1.176 193 D HN 0.236 nan 8.370 nan 0.000 0.461 194 G N 2.129 110.973 108.800 0.073 0.000 2.408 194 G HA2 -0.011 3.952 3.960 0.005 0.000 0.682 194 G HA3 -0.011 3.952 3.960 0.005 0.000 0.682 194 G C -0.404 174.464 174.900 -0.054 0.000 1.303 194 G CA -0.193 44.955 45.100 0.080 0.000 0.966 194 G HN 0.510 nan 8.290 nan 0.000 0.560 195 D N -0.829 119.563 120.400 -0.014 0.000 2.368 195 D HA 0.093 4.736 4.640 0.005 0.000 0.218 195 D C 1.028 177.285 176.300 -0.071 0.000 1.112 195 D CA 0.346 54.310 54.000 -0.061 0.000 0.834 195 D CB -0.654 40.141 40.800 -0.008 0.000 0.953 195 D HN 0.888 nan 8.370 nan 0.000 0.505 196 H N 0.235 119.308 119.070 0.006 0.000 2.771 196 H HA 0.249 4.808 4.556 0.005 0.000 0.364 196 H C -0.042 175.299 175.328 0.023 0.000 1.133 196 H CA -0.137 55.915 56.048 0.007 0.000 1.423 196 H CB 0.669 30.427 29.762 -0.006 0.000 1.425 196 H HN 0.074 nan 8.280 nan 0.000 0.606 197 D N 1.655 122.128 120.400 0.121 0.000 2.506 197 D HA -0.021 4.623 4.640 0.005 0.000 0.272 197 D C 1.390 177.724 176.300 0.057 0.000 1.214 197 D CA -0.863 53.203 54.000 0.110 0.000 1.067 197 D CB 0.781 41.685 40.800 0.173 0.000 1.117 197 D HN 0.449 nan 8.370 nan 0.000 0.578 198 L N -0.173 120.976 121.223 -0.124 0.000 2.042 198 L HA -0.105 4.238 4.340 0.005 0.000 0.210 198 L C 2.096 178.924 176.870 -0.071 0.000 1.076 198 L CA 1.899 56.559 54.840 -0.300 0.000 0.749 198 L CB -0.626 40.938 42.059 -0.825 0.000 0.893 198 L HN 0.419 nan 8.230 nan 0.000 0.432 199 K N -1.002 119.402 120.400 0.008 0.000 2.057 199 K HA -0.225 4.098 4.320 0.005 0.000 0.207 199 K C 2.282 178.931 176.600 0.082 0.000 1.049 199 K CA 1.551 57.869 56.287 0.052 0.000 0.931 199 K CB -0.162 32.375 32.500 0.061 0.000 0.714 199 K HN 0.184 nan 8.250 nan 0.000 0.440 200 R N 0.950 121.499 120.500 0.082 0.000 2.073 200 R HA -0.137 4.206 4.340 0.005 0.000 0.234 200 R C 2.383 178.734 176.300 0.085 0.000 1.134 200 R CA 1.737 57.886 56.100 0.083 0.000 0.952 200 R CB -0.999 29.352 30.300 0.085 0.000 0.850 200 R HN 0.311 nan 8.270 nan 0.000 0.433 201 C N 0.486 119.841 119.300 0.091 0.000 2.413 201 C HA -0.092 4.371 4.460 0.005 0.000 0.276 201 C C 2.694 177.710 174.990 0.043 0.000 1.248 201 C CA 1.403 60.445 59.018 0.040 0.000 1.742 201 C CB -0.953 26.842 27.740 0.091 0.000 2.017 201 C HN 0.677 nan 8.230 nan 0.000 0.481 202 Q N -1.457 118.377 119.800 0.057 0.000 2.084 202 Q HA -0.248 4.095 4.340 0.005 0.000 0.202 202 Q C 2.078 178.128 176.000 0.084 0.000 0.978 202 Q CA 2.231 58.069 55.803 0.059 0.000 0.844 202 Q CB -0.486 28.284 28.738 0.054 0.000 0.898 202 Q HN 0.877 nan 8.270 nan 0.000 0.426 203 Y N 0.220 120.519 120.300 -0.001 0.000 2.097 203 Y HA -0.262 4.291 4.550 0.005 0.000 0.282 203 Y C 2.065 177.961 175.900 -0.007 0.000 1.152 203 Y CA 1.754 59.854 58.100 0.001 0.000 1.136 203 Y CB -0.302 38.159 38.460 0.002 0.000 0.975 203 Y HN -0.066 nan 8.280 nan 0.000 0.498 204 V N -0.462 119.517 119.914 0.108 0.000 2.295 204 V HA -0.342 3.781 4.120 0.005 0.000 0.246 204 V C 2.254 178.318 176.094 -0.049 0.000 1.049 204 V CA 2.435 64.743 62.300 0.012 0.000 1.024 204 V CB -1.170 30.657 31.823 0.006 0.000 0.648 204 V HN 0.499 nan 8.190 nan 0.000 0.447 205 T N -0.372 114.167 114.554 -0.026 0.000 2.684 205 T HA -0.245 4.108 4.350 0.005 0.000 0.267 205 T C 1.800 176.476 174.700 -0.040 0.000 1.036 205 T CA 1.872 63.960 62.100 -0.020 0.000 1.148 205 T CB -0.291 68.581 68.868 0.008 0.000 0.863 205 T HN 0.596 nan 8.240 nan 0.000 0.436 206 E N 0.573 120.732 120.200 -0.069 0.000 2.058 206 E HA -0.153 4.201 4.350 0.005 0.000 0.194 206 E C 2.445 178.973 176.600 -0.120 0.000 0.997 206 E CA 0.868 57.215 56.400 -0.089 0.000 0.801 206 E CB -0.001 29.628 29.700 -0.118 0.000 0.746 206 E HN 0.228 nan 8.360 nan 0.000 0.450 207 K N 0.436 120.715 120.400 -0.201 0.000 2.057 207 K HA -0.075 4.249 4.320 0.005 0.000 0.206 207 K C 2.214 178.763 176.600 -0.086 0.000 1.050 207 K CA 0.641 56.824 56.287 -0.173 0.000 0.935 207 K CB -0.619 31.743 32.500 -0.230 0.000 0.715 207 K HN 0.061 nan 8.250 nan 0.000 0.439 208 V N 1.811 121.685 119.914 -0.068 0.000 2.307 208 V HA -0.181 3.942 4.120 0.005 0.000 0.245 208 V C 2.407 178.477 176.094 -0.040 0.000 1.045 208 V CA 1.372 63.644 62.300 -0.046 0.000 1.024 208 V CB -0.407 31.393 31.823 -0.037 0.000 0.651 208 V HN 0.167 nan 8.190 nan 0.000 0.449 209 L N 0.006 121.220 121.223 -0.016 0.000 2.141 209 L HA -0.096 4.247 4.340 0.005 0.000 0.209 209 L C 2.704 179.634 176.870 0.100 0.000 1.094 209 L CA 1.315 56.179 54.840 0.040 0.000 0.763 209 L CB -0.801 41.311 42.059 0.089 0.000 0.908 209 L HN 0.353 nan 8.230 nan 0.000 0.437 210 A N 0.285 123.136 122.820 0.051 0.000 1.933 210 A HA -0.160 4.163 4.320 0.005 0.000 0.218 210 A C 2.550 180.154 177.584 0.034 0.000 1.175 210 A CA 1.724 53.796 52.037 0.059 0.000 0.628 210 A CB -0.598 18.409 19.000 0.011 0.000 0.814 210 A HN 0.390 nan 8.150 nan 0.000 0.444 211 A N -0.614 122.200 122.820 -0.009 0.000 1.898 211 A HA 0.041 4.364 4.320 0.005 0.000 0.216 211 A C 2.228 179.772 177.584 -0.067 0.000 1.181 211 A CA 1.651 53.671 52.037 -0.027 0.000 0.620 211 A CB -0.899 18.081 19.000 -0.033 0.000 0.819 211 A HN 0.352 nan 8.150 nan 0.000 0.442 212 V N -1.318 118.520 119.914 -0.127 0.000 2.255 212 V HA -0.303 3.820 4.120 0.005 0.000 0.247 212 V C 2.402 178.268 176.094 -0.381 0.000 1.051 212 V CA 2.201 64.329 62.300 -0.286 0.000 1.018 212 V CB -1.034 30.553 31.823 -0.394 0.000 0.641 212 V HN 0.668 nan 8.190 nan 0.000 0.445 213 Y N 0.181 120.460 120.300 -0.034 0.000 2.293 213 Y HA -0.151 4.401 4.550 0.005 0.000 0.291 213 Y C 2.416 178.310 175.900 -0.010 0.000 1.137 213 Y CA 1.642 59.727 58.100 -0.025 0.000 1.202 213 Y CB -0.459 37.988 38.460 -0.022 0.000 0.990 213 Y HN 0.154 nan 8.280 nan 0.000 0.537 214 K N 0.847 121.293 120.400 0.078 0.000 2.026 214 K HA -0.144 4.179 4.320 0.005 0.000 0.208 214 K C 2.200 178.817 176.600 0.029 0.000 1.048 214 K CA 1.522 57.839 56.287 0.050 0.000 0.929 214 K CB -0.707 31.814 32.500 0.035 0.000 0.713 214 K HN 0.183 nan 8.250 nan 0.000 0.439 215 A N 0.683 123.499 122.820 -0.007 0.000 1.902 215 A HA -0.107 4.216 4.320 0.005 0.000 0.217 215 A C 2.247 179.843 177.584 0.019 0.000 1.181 215 A CA 1.694 53.736 52.037 0.010 0.000 0.623 215 A CB -0.747 18.207 19.000 -0.077 0.000 0.818 215 A HN 0.326 nan 8.150 nan 0.000 0.443 216 L N -0.583 120.605 121.223 -0.058 0.000 2.079 216 L HA -0.176 4.167 4.340 0.005 0.000 0.210 216 L C 2.912 179.811 176.870 0.048 0.000 1.081 216 L CA 1.540 56.361 54.840 -0.031 0.000 0.752 216 L CB -0.535 41.489 42.059 -0.058 0.000 0.896 216 L HN 0.530 nan 8.230 nan 0.000 0.433 217 S N -0.162 115.575 115.700 0.063 0.000 2.355 217 S HA -0.193 4.280 4.470 0.005 0.000 0.222 217 S C 1.635 176.226 174.600 -0.015 0.000 1.031 217 S CA 1.546 59.783 58.200 0.061 0.000 0.993 217 S CB -0.191 63.052 63.200 0.071 0.000 0.859 217 S HN 0.391 nan 8.310 nan 0.000 0.453 218 D N 0.609 120.991 120.400 -0.030 0.000 2.149 218 D HA -0.086 4.557 4.640 0.005 0.000 0.198 218 D C 1.385 177.416 176.300 -0.449 0.000 0.990 218 D CA 1.171 55.078 54.000 -0.154 0.000 0.839 218 D CB -0.505 40.258 40.800 -0.061 0.000 0.948 218 D HN 0.631 nan 8.370 nan 0.000 0.460 219 H N -0.218 118.652 119.070 -0.333 0.000 2.526 219 H HA 0.044 4.603 4.556 0.005 0.000 0.274 219 H C 0.001 175.176 175.328 -0.254 0.000 0.999 219 H CA 0.214 56.063 56.048 -0.331 0.000 1.157 219 H CB 0.137 29.808 29.762 -0.153 0.000 1.407 219 H HN 0.308 nan 8.280 nan 0.000 0.568 220 H N -0.852 118.283 119.070 0.109 0.000 2.839 220 H HA -0.144 4.416 4.556 0.005 0.000 0.298 220 H C 0.172 175.560 175.328 0.100 0.000 1.224 220 H CA 0.295 56.396 56.048 0.087 0.000 1.144 220 H CB -2.193 27.610 29.762 0.067 0.000 1.372 220 H HN 0.270 nan 8.280 nan 0.000 0.408 221 I N 0.856 121.522 120.570 0.160 0.000 2.529 221 I HA -0.046 4.127 4.170 0.005 0.000 0.284 221 I C 1.165 177.392 176.117 0.184 0.000 1.082 221 I CA -0.329 61.050 61.300 0.132 0.000 1.406 221 I CB -0.178 37.853 38.000 0.052 0.000 1.405 221 I HN 0.163 nan 8.210 nan 0.000 0.548 222 Y N 6.682 127.012 120.300 0.049 0.000 2.556 222 Y HA 0.245 4.798 4.550 0.005 0.000 0.352 222 Y C 0.763 176.692 175.900 0.047 0.000 1.006 222 Y CA -0.145 57.984 58.100 0.048 0.000 1.277 222 Y CB 0.548 39.031 38.460 0.037 0.000 1.136 222 Y HN 0.521 nan 8.280 nan 0.000 0.523 223 L N 3.387 124.495 121.223 -0.192 0.000 2.083 223 L HA -0.180 4.163 4.340 0.005 0.000 0.209 223 L C 1.677 178.357 176.870 -0.316 0.000 1.083 223 L CA 1.385 56.128 54.840 -0.162 0.000 0.752 223 L CB -0.173 41.857 42.059 -0.049 0.000 0.899 223 L HN 0.563 nan 8.230 nan 0.000 0.433 224 E N 0.318 120.145 120.200 -0.622 0.000 2.209 224 E HA -0.154 4.199 4.350 0.005 0.000 0.196 224 E C 1.780 178.124 176.600 -0.426 0.000 0.993 224 E CA 1.163 57.240 56.400 -0.538 0.000 0.819 224 E CB -0.297 29.062 29.700 -0.569 0.000 0.745 224 E HN 0.439 nan 8.360 nan 0.000 0.477 225 G N 0.531 109.007 108.800 -0.539 0.000 3.518 225 G HA2 0.112 4.075 3.960 0.005 0.000 0.273 225 G HA3 0.112 4.075 3.960 0.005 0.000 0.273 225 G C -0.058 174.816 174.900 -0.043 0.000 1.199 225 G CA 0.297 45.364 45.100 -0.054 0.000 0.899 225 G HN 0.233 nan 8.290 nan 0.000 0.533 226 T N -2.102 112.388 114.554 -0.107 0.000 2.901 226 T HA 0.762 5.115 4.350 0.005 0.000 0.293 226 T C -0.685 173.959 174.700 -0.092 0.000 1.084 226 T CA -0.830 61.231 62.100 -0.065 0.000 1.008 226 T CB 2.302 71.150 68.868 -0.033 0.000 1.170 226 T HN -0.054 nan 8.240 nan 0.000 0.509 227 L N 0.994 122.173 121.223 -0.074 0.000 2.333 227 L HA 0.765 5.108 4.340 0.005 0.000 0.263 227 L C -1.191 175.633 176.870 -0.076 0.000 1.014 227 L CA -1.403 53.369 54.840 -0.113 0.000 0.820 227 L CB 2.094 44.055 42.059 -0.164 0.000 1.352 227 L HN 0.612 nan 8.230 nan 0.000 0.421 228 L N 1.848 122.993 121.223 -0.131 0.000 2.341 228 L HA 0.456 4.799 4.340 0.005 0.000 0.278 228 L C -0.568 176.194 176.870 -0.180 0.000 1.005 228 L CA -0.128 54.638 54.840 -0.123 0.000 0.818 228 L CB 1.399 43.384 42.059 -0.125 0.000 1.259 228 L HN 0.510 nan 8.230 nan 0.000 0.418 229 K N 6.762 127.098 120.400 -0.108 0.000 2.562 229 K HA 0.532 4.855 4.320 0.005 0.000 0.206 229 K C -2.735 173.837 176.600 -0.046 0.000 1.033 229 K CA -1.584 54.652 56.287 -0.086 0.000 1.029 229 K CB 0.868 33.363 32.500 -0.007 0.000 1.393 229 K HN 0.392 nan 8.250 nan 0.000 0.539 230 P HA 0.257 nan 4.420 nan 0.000 0.287 230 P C -1.029 176.368 177.300 0.162 0.000 1.292 230 P CA -0.738 62.377 63.100 0.025 0.000 0.879 230 P CB 1.074 32.772 31.700 -0.003 0.000 1.214 231 N N -0.257 118.535 118.700 0.152 0.000 2.482 231 N HA 0.179 4.922 4.740 0.005 0.000 0.260 231 N C 0.440 176.103 175.510 0.255 0.000 1.236 231 N CA -0.333 52.830 53.050 0.189 0.000 0.938 231 N CB 0.111 38.656 38.487 0.098 0.000 1.128 231 N HN 0.359 nan 8.380 nan 0.000 0.448 232 M N 1.094 120.812 119.600 0.196 0.000 2.240 232 M HA 0.009 4.492 4.480 0.005 0.000 0.317 232 M C -0.271 176.045 176.300 0.027 0.000 1.087 232 M CA -0.120 55.191 55.300 0.019 0.000 1.176 232 M CB 0.463 32.966 32.600 -0.161 0.000 1.439 232 M HN 0.168 nan 8.290 nan 0.000 0.452 233 V N 2.295 122.211 119.914 0.003 0.000 2.415 233 V HA 0.226 4.349 4.120 0.005 0.000 0.267 233 V C 0.472 176.529 176.094 -0.063 0.000 1.042 233 V CA -0.082 62.211 62.300 -0.012 0.000 1.000 233 V CB -0.161 31.660 31.823 -0.003 0.000 1.015 233 V HN 0.995 nan 8.190 nan 0.000 0.478 234 T N 4.297 118.812 114.554 -0.065 0.000 2.883 234 T HA 0.652 5.005 4.350 0.005 0.000 0.296 234 T C -2.968 171.646 174.700 -0.143 0.000 1.117 234 T CA -2.184 59.846 62.100 -0.116 0.000 1.006 234 T CB 2.567 71.395 68.868 -0.066 0.000 1.191 234 T HN 0.374 nan 8.240 nan 0.000 0.508 235 P HA 0.268 nan 4.420 nan 0.000 0.271 235 P C 0.654 177.791 177.300 -0.272 0.000 1.233 235 P CA 0.029 63.016 63.100 -0.188 0.000 0.789 235 P CB 0.019 31.706 31.700 -0.021 0.000 0.951 236 G N 0.264 108.670 108.800 -0.657 0.000 2.614 236 G HA2 -0.049 3.914 3.960 0.005 0.000 0.239 236 G HA3 -0.049 3.914 3.960 0.005 0.000 0.239 236 G C 0.949 175.680 174.900 -0.281 0.000 1.240 236 G CA -0.123 44.522 45.100 -0.758 0.000 0.842 236 G HN 0.562 nan 8.290 nan 0.000 0.584 237 H N 1.333 120.328 119.070 -0.125 0.000 2.421 237 H HA -0.083 4.476 4.556 0.005 0.000 0.298 237 H C 2.510 177.805 175.328 -0.056 0.000 1.087 237 H CA 1.452 57.464 56.048 -0.060 0.000 1.330 237 H CB -0.093 29.653 29.762 -0.027 0.000 1.388 237 H HN 0.494 nan 8.280 nan 0.000 0.526 238 A N -0.028 122.817 122.820 0.042 0.000 2.308 238 A HA 0.093 4.416 4.320 0.005 0.000 0.217 238 A C 1.025 178.601 177.584 -0.014 0.000 1.216 238 A CA -0.247 51.799 52.037 0.014 0.000 0.864 238 A CB -0.432 18.576 19.000 0.014 0.000 0.902 238 A HN 0.371 nan 8.150 nan 0.000 0.499 239 C N 1.525 120.800 119.300 -0.041 0.000 2.653 239 C HA 0.337 4.801 4.460 0.005 0.000 0.421 239 C C 2.177 177.172 174.990 0.009 0.000 1.334 239 C CA 0.843 59.849 59.018 -0.019 0.000 1.885 239 C CB -0.206 27.525 27.740 -0.016 0.000 2.645 239 C HN 0.643 nan 8.230 nan 0.000 0.601 240 T N 1.835 116.388 114.554 -0.001 0.000 3.065 240 T HA 0.060 4.413 4.350 0.005 0.000 0.252 240 T C 0.641 175.313 174.700 -0.047 0.000 1.099 240 T CA 0.342 62.431 62.100 -0.018 0.000 1.063 240 T CB -0.125 68.731 68.868 -0.021 0.000 0.948 240 T HN 0.846 nan 8.240 nan 0.000 0.506 241 Q N 1.385 121.149 119.800 -0.060 0.000 2.313 241 Q HA 0.299 4.642 4.340 0.005 0.000 0.266 241 Q C -0.940 174.897 176.000 -0.271 0.000 0.989 241 Q CA -0.279 55.402 55.803 -0.203 0.000 0.890 241 Q CB 0.544 29.121 28.738 -0.268 0.000 1.200 241 Q HN 0.105 nan 8.270 nan 0.000 0.396 242 K N 2.564 122.763 120.400 -0.337 0.000 2.143 242 K HA 0.364 4.687 4.320 0.005 0.000 0.272 242 K C -1.557 174.766 176.600 -0.462 0.000 1.001 242 K CA 0.022 56.157 56.287 -0.254 0.000 0.915 242 K CB 0.893 33.308 32.500 -0.142 0.000 1.047 242 K HN 0.405 nan 8.250 nan 0.000 0.458 243 Y N -0.273 119.985 120.300 -0.070 0.000 2.477 243 Y HA 0.274 4.827 4.550 0.005 0.000 0.347 243 Y C 0.346 176.167 175.900 -0.132 0.000 0.981 243 Y CA -0.974 57.081 58.100 -0.075 0.000 1.033 243 Y CB 1.947 40.374 38.460 -0.056 0.000 1.245 243 Y HN 0.647 nan 8.280 nan 0.000 0.455 244 S N 1.049 116.771 115.700 0.037 0.000 2.600 244 S HA 0.101 4.574 4.470 0.005 0.000 0.265 244 S C 0.726 175.282 174.600 -0.074 0.000 1.325 244 S CA -0.466 57.693 58.200 -0.068 0.000 1.002 244 S CB 0.517 63.721 63.200 0.006 0.000 0.921 244 S HN 0.788 nan 8.310 nan 0.000 0.554 245 H N 0.984 120.088 119.070 0.058 0.000 2.421 245 H HA -0.038 4.521 4.556 0.005 0.000 0.298 245 H C 1.693 177.041 175.328 0.033 0.000 1.087 245 H CA 1.866 57.938 56.048 0.040 0.000 1.330 245 H CB -0.266 29.518 29.762 0.036 0.000 1.388 245 H HN 0.705 nan 8.280 nan 0.000 0.526 246 E N 0.904 121.192 120.200 0.147 0.000 2.204 246 E HA -0.101 4.252 4.350 0.005 0.000 0.194 246 E C 2.135 178.779 176.600 0.074 0.000 0.989 246 E CA 0.656 57.114 56.400 0.096 0.000 0.824 246 E CB -0.009 29.739 29.700 0.081 0.000 0.756 246 E HN 0.594 nan 8.360 nan 0.000 0.477 247 E N -0.018 120.227 120.200 0.076 0.000 2.072 247 E HA -0.081 4.272 4.350 0.005 0.000 0.190 247 E C 2.042 178.656 176.600 0.023 0.000 0.982 247 E CA 0.605 57.049 56.400 0.073 0.000 0.803 247 E CB -0.079 29.709 29.700 0.146 0.000 0.755 247 E HN 0.236 nan 8.360 nan 0.000 0.453 248 I N 1.382 121.956 120.570 0.007 0.000 2.163 248 I HA -0.301 3.872 4.170 0.005 0.000 0.243 248 I C 2.544 178.651 176.117 -0.017 0.000 1.085 248 I CA 1.114 62.394 61.300 -0.033 0.000 1.347 248 I CB -0.270 37.721 38.000 -0.015 0.000 1.044 248 I HN 0.084 nan 8.210 nan 0.000 0.408 249 A N 0.143 122.973 122.820 0.016 0.000 1.883 249 A HA -0.291 4.032 4.320 0.005 0.000 0.217 249 A C 2.286 179.891 177.584 0.035 0.000 1.186 249 A CA 2.207 54.255 52.037 0.017 0.000 0.624 249 A CB -0.655 18.371 19.000 0.044 0.000 0.822 249 A HN 0.403 nan 8.150 nan 0.000 0.444 250 M N 0.126 119.752 119.600 0.043 0.000 2.117 250 M HA -0.001 4.482 4.480 0.005 0.000 0.262 250 M C 2.146 178.474 176.300 0.046 0.000 1.065 250 M CA 1.791 57.122 55.300 0.050 0.000 1.114 250 M CB -0.606 32.024 32.600 0.050 0.000 1.361 250 M HN 0.369 nan 8.290 nan 0.000 0.408 251 A N -1.242 121.593 122.820 0.024 0.000 1.902 251 A HA -0.137 4.186 4.320 0.005 0.000 0.217 251 A C 2.183 179.786 177.584 0.031 0.000 1.181 251 A CA 2.254 54.300 52.037 0.016 0.000 0.623 251 A CB -1.361 17.621 19.000 -0.030 0.000 0.818 251 A HN 0.571 nan 8.150 nan 0.000 0.443 252 T N -0.426 114.144 114.554 0.026 0.000 2.701 252 T HA -0.106 4.248 4.350 0.005 0.000 0.263 252 T C 1.894 176.660 174.700 0.110 0.000 1.040 252 T CA 1.646 63.778 62.100 0.053 0.000 1.147 252 T CB -0.451 68.407 68.868 -0.016 0.000 0.865 252 T HN 0.139 nan 8.240 nan 0.000 0.426 253 V N 1.573 121.560 119.914 0.122 0.000 2.358 253 V HA -0.168 3.955 4.120 0.005 0.000 0.246 253 V C 2.798 178.997 176.094 0.177 0.000 1.047 253 V CA 1.894 64.307 62.300 0.188 0.000 1.035 253 V CB -1.147 30.784 31.823 0.179 0.000 0.658 253 V HN 0.535 nan 8.190 nan 0.000 0.452 254 T N 0.577 115.202 114.554 0.119 0.000 2.684 254 T HA -0.199 4.154 4.350 0.005 0.000 0.267 254 T C 2.089 176.847 174.700 0.096 0.000 1.036 254 T CA 1.778 63.939 62.100 0.101 0.000 1.148 254 T CB -0.468 68.444 68.868 0.073 0.000 0.863 254 T HN 0.572 nan 8.240 nan 0.000 0.436 255 A N 1.113 123.980 122.820 0.078 0.000 1.908 255 A HA -0.015 4.308 4.320 0.005 0.000 0.218 255 A C 2.314 179.930 177.584 0.053 0.000 1.181 255 A CA 1.309 53.379 52.037 0.055 0.000 0.627 255 A CB -0.851 18.174 19.000 0.043 0.000 0.818 255 A HN 0.488 nan 8.150 nan 0.000 0.445 256 L N -1.326 119.931 121.223 0.057 0.000 2.056 256 L HA -0.144 4.199 4.340 0.005 0.000 0.207 256 L C 2.785 179.754 176.870 0.166 0.000 1.078 256 L CA 1.336 56.153 54.840 -0.039 0.000 0.749 256 L CB -0.465 41.433 42.059 -0.268 0.000 0.901 256 L HN 0.312 nan 8.230 nan 0.000 0.433 257 R N -0.083 120.615 120.500 0.330 0.000 2.152 257 R HA -0.117 4.226 4.340 0.005 0.000 0.232 257 R C 2.201 178.609 176.300 0.180 0.000 1.117 257 R CA 1.073 57.375 56.100 0.337 0.000 0.981 257 R CB -0.177 30.253 30.300 0.216 0.000 0.870 257 R HN 0.330 nan 8.270 nan 0.000 0.451 258 R N -0.648 119.922 120.500 0.116 0.000 2.297 258 R HA 0.006 4.349 4.340 0.005 0.000 0.197 258 R C 1.298 177.627 176.300 0.048 0.000 0.943 258 R CA 1.434 57.574 56.100 0.066 0.000 1.038 258 R CB 0.489 30.817 30.300 0.047 0.000 0.957 258 R HN 0.332 nan 8.270 nan 0.000 0.484 259 T N -5.231 109.352 114.554 0.048 0.000 3.100 259 T HA 0.155 4.508 4.350 0.005 0.000 0.255 259 T C 0.324 174.983 174.700 -0.070 0.000 0.893 259 T CA -0.301 61.813 62.100 0.024 0.000 0.882 259 T CB 0.370 69.265 68.868 0.046 0.000 1.266 259 T HN -0.181 nan 8.240 nan 0.000 0.528 260 V N 4.515 124.362 119.914 -0.110 0.000 2.348 260 V HA 0.448 4.571 4.120 0.005 0.000 0.270 260 V C -2.569 173.453 176.094 -0.120 0.000 1.037 260 V CA -2.060 59.999 62.300 -0.401 0.000 0.872 260 V CB 0.778 32.261 31.823 -0.566 0.000 1.002 260 V HN 0.246 nan 8.190 nan 0.000 0.464 261 P HA 0.125 nan 4.420 nan 0.000 0.266 261 P C -1.873 175.494 177.300 0.112 0.000 1.195 261 P CA -1.150 61.903 63.100 -0.078 0.000 0.768 261 P CB 0.169 31.781 31.700 -0.147 0.000 0.838 262 P HA -0.216 nan 4.420 nan 0.000 0.218 262 P C 1.111 178.422 177.300 0.019 0.000 1.146 262 P CA 1.527 64.603 63.100 -0.041 0.000 0.813 262 P CB -0.399 31.203 31.700 -0.164 0.000 0.778 263 A N -0.125 122.697 122.820 0.003 0.000 2.024 263 A HA -0.089 4.234 4.320 0.005 0.000 0.220 263 A C 1.238 178.808 177.584 -0.023 0.000 1.164 263 A CA 0.818 52.843 52.037 -0.019 0.000 0.643 263 A CB -1.440 17.535 19.000 -0.043 0.000 0.806 263 A HN 0.101 nan 8.150 nan 0.000 0.451 264 V N 1.311 121.237 119.914 0.020 0.000 2.493 264 V HA -0.029 4.095 4.120 0.005 0.000 0.292 264 V C 1.685 177.795 176.094 0.027 0.000 1.016 264 V CA 0.942 63.236 62.300 -0.010 0.000 1.097 264 V CB 0.378 32.146 31.823 -0.091 0.000 0.947 264 V HN 0.562 nan 8.190 nan 0.000 0.479 265 T N 3.740 118.227 114.554 -0.112 0.000 2.788 265 T HA 0.084 4.437 4.350 0.005 0.000 0.268 265 T C 0.764 175.369 174.700 -0.158 0.000 1.044 265 T CA 1.507 63.466 62.100 -0.235 0.000 1.139 265 T CB -0.040 68.549 68.868 -0.465 0.000 0.867 265 T HN 1.005 nan 8.240 nan 0.000 0.454 266 G N -0.626 108.089 108.800 -0.142 0.000 2.579 266 G HA2 0.492 4.455 3.960 0.005 0.000 0.292 266 G HA3 0.492 4.455 3.960 0.005 0.000 0.292 266 G C -2.039 172.717 174.900 -0.241 0.000 1.484 266 G CA -0.708 44.308 45.100 -0.141 0.000 0.813 266 G HN 0.073 nan 8.290 nan 0.000 0.515 267 V N 1.248 120.977 119.914 -0.309 0.000 2.384 267 V HA 0.655 4.778 4.120 0.005 0.000 0.287 267 V C 0.220 176.007 176.094 -0.512 0.000 1.020 267 V CA -0.360 61.636 62.300 -0.507 0.000 0.850 267 V CB 1.492 32.873 31.823 -0.736 0.000 0.987 267 V HN 1.084 nan 8.190 nan 0.000 0.436 268 T N 2.035 116.324 114.554 -0.441 0.000 2.874 268 T HA 0.598 4.951 4.350 0.005 0.000 0.321 268 T C -0.556 174.014 174.700 -0.216 0.000 1.075 268 T CA -0.392 61.524 62.100 -0.307 0.000 0.966 268 T CB -0.098 68.623 68.868 -0.245 0.000 1.001 268 T HN 0.131 nan 8.240 nan 0.000 0.476 269 F N 2.683 122.641 119.950 0.013 0.000 2.529 269 F HA 0.351 4.881 4.527 0.005 0.000 0.365 269 F C 1.009 176.962 175.800 0.255 0.000 1.102 269 F CA -0.984 57.090 58.000 0.122 0.000 1.271 269 F CB 0.352 39.457 39.000 0.175 0.000 1.120 269 F HN 0.407 nan 8.300 nan 0.000 0.579 270 L N 2.169 123.631 121.223 0.399 0.000 2.473 270 L HA 0.113 4.456 4.340 0.005 0.000 0.268 270 L C 1.170 178.232 176.870 0.320 0.000 1.215 270 L CA 0.068 55.110 54.840 0.336 0.000 0.823 270 L CB 0.650 42.828 42.059 0.198 0.000 1.099 270 L HN 0.802 nan 8.230 nan 0.000 0.483 271 S N -0.855 114.914 115.700 0.116 0.000 2.554 271 S HA 0.262 4.735 4.470 0.005 0.000 0.226 271 S C 1.101 175.691 174.600 -0.017 0.000 0.980 271 S CA -0.044 58.101 58.200 -0.090 0.000 0.939 271 S CB 0.271 63.145 63.200 -0.544 0.000 0.832 271 S HN 1.057 nan 8.310 nan 0.000 0.486 272 G N 2.288 111.119 108.800 0.052 0.000 2.702 272 G HA2 -0.306 3.657 3.960 0.005 0.000 0.342 272 G HA3 -0.306 3.657 3.960 0.005 0.000 0.342 272 G C 0.840 175.804 174.900 0.107 0.000 1.258 272 G CA 0.314 45.465 45.100 0.084 0.000 0.990 272 G HN 1.391 nan 8.290 nan 0.000 0.548 273 G N 0.219 109.148 108.800 0.215 0.000 3.523 273 G HA2 0.476 4.439 3.960 0.005 0.000 0.270 273 G HA3 0.476 4.439 3.960 0.005 0.000 0.270 273 G C 0.573 175.494 174.900 0.036 0.000 1.134 273 G CA 0.680 45.866 45.100 0.143 0.000 0.825 273 G HN 0.716 nan 8.290 nan 0.000 0.534 274 Q N 0.983 120.797 119.800 0.024 0.000 2.340 274 Q HA 0.393 4.736 4.340 0.005 0.000 0.249 274 Q C 0.668 176.634 176.000 -0.057 0.000 0.957 274 Q CA -0.359 55.436 55.803 -0.013 0.000 0.882 274 Q CB 1.297 30.015 28.738 -0.033 0.000 1.235 274 Q HN 0.353 nan 8.270 nan 0.000 0.439 275 S N 0.789 116.466 115.700 -0.039 0.000 2.596 275 S HA 0.013 4.486 4.470 0.005 0.000 0.260 275 S C 0.737 175.295 174.600 -0.069 0.000 1.336 275 S CA -0.460 57.715 58.200 -0.042 0.000 0.993 275 S CB 0.782 63.973 63.200 -0.015 0.000 0.923 275 S HN 0.692 nan 8.310 nan 0.000 0.567 276 E N 0.505 120.669 120.200 -0.059 0.000 2.049 276 E HA -0.237 4.116 4.350 0.005 0.000 0.198 276 E C 1.922 178.484 176.600 -0.063 0.000 1.007 276 E CA 1.708 58.065 56.400 -0.072 0.000 0.809 276 E CB -0.211 29.471 29.700 -0.030 0.000 0.749 276 E HN 0.785 nan 8.360 nan 0.000 0.450 277 E N 0.978 121.168 120.200 -0.017 0.000 2.031 277 E HA -0.216 4.137 4.350 0.005 0.000 0.193 277 E C 1.874 178.484 176.600 0.017 0.000 0.994 277 E CA 1.422 57.836 56.400 0.023 0.000 0.800 277 E CB -0.100 29.629 29.700 0.049 0.000 0.752 277 E HN 0.260 nan 8.360 nan 0.000 0.447 278 E N -0.453 119.757 120.200 0.015 0.000 2.085 278 E HA -0.253 4.100 4.350 0.005 0.000 0.194 278 E C 1.927 178.528 176.600 0.002 0.000 0.994 278 E CA 1.211 57.635 56.400 0.040 0.000 0.801 278 E CB -0.244 29.499 29.700 0.070 0.000 0.743 278 E HN 0.292 nan 8.360 nan 0.000 0.453 279 A N 0.424 123.208 122.820 -0.061 0.000 1.908 279 A HA -0.196 4.127 4.320 0.005 0.000 0.218 279 A C 2.370 179.975 177.584 0.034 0.000 1.181 279 A CA 2.032 54.005 52.037 -0.107 0.000 0.627 279 A CB -0.554 18.184 19.000 -0.436 0.000 0.818 279 A HN 0.301 nan 8.150 nan 0.000 0.445 280 S N -0.309 115.381 115.700 -0.016 0.000 2.357 280 S HA -0.039 4.434 4.470 0.005 0.000 0.221 280 S C 1.817 176.417 174.600 -0.001 0.000 1.031 280 S CA 1.296 59.441 58.200 -0.091 0.000 0.982 280 S CB -0.464 62.519 63.200 -0.362 0.000 0.853 280 S HN 0.539 nan 8.310 nan 0.000 0.458 281 I N 2.337 122.922 120.570 0.025 0.000 2.179 281 I HA -0.212 3.961 4.170 0.005 0.000 0.242 281 I C 2.165 178.218 176.117 -0.105 0.000 1.088 281 I CA 0.929 62.190 61.300 -0.065 0.000 1.357 281 I CB -0.477 37.318 38.000 -0.341 0.000 1.051 281 I HN 0.226 nan 8.210 nan 0.000 0.409 282 N N 0.762 119.431 118.700 -0.051 0.000 2.120 282 N HA -0.165 4.578 4.740 0.005 0.000 0.188 282 N C 1.833 177.331 175.510 -0.020 0.000 1.024 282 N CA 1.161 54.218 53.050 0.013 0.000 0.852 282 N CB -0.472 38.039 38.487 0.040 0.000 1.003 282 N HN 0.190 nan 8.380 nan 0.000 0.424 283 L N 1.802 123.031 121.223 0.010 0.000 2.046 283 L HA -0.125 4.218 4.340 0.005 0.000 0.208 283 L C 1.845 178.747 176.870 0.052 0.000 1.077 283 L CA 1.659 56.517 54.840 0.030 0.000 0.747 283 L CB -1.177 40.955 42.059 0.121 0.000 0.896 283 L HN 0.136 nan 8.230 nan 0.000 0.432 284 N N -0.484 118.254 118.700 0.064 0.000 2.069 284 N HA -0.177 4.566 4.740 0.005 0.000 0.191 284 N C 1.808 177.357 175.510 0.066 0.000 1.031 284 N CA 1.691 54.794 53.050 0.089 0.000 0.852 284 N CB -0.251 38.325 38.487 0.149 0.000 1.018 284 N HN 0.468 nan 8.380 nan 0.000 0.423 285 A N 0.343 123.190 122.820 0.045 0.000 1.933 285 A HA -0.060 4.263 4.320 0.005 0.000 0.218 285 A C 2.281 179.896 177.584 0.051 0.000 1.175 285 A CA 1.061 53.129 52.037 0.052 0.000 0.628 285 A CB -0.762 18.282 19.000 0.073 0.000 0.814 285 A HN 0.413 nan 8.150 nan 0.000 0.444 286 I N 0.162 120.751 120.570 0.031 0.000 2.163 286 I HA -0.292 3.881 4.170 0.005 0.000 0.243 286 I C 2.060 178.235 176.117 0.097 0.000 1.085 286 I CA 1.372 62.698 61.300 0.043 0.000 1.347 286 I CB -0.372 37.603 38.000 -0.041 0.000 1.044 286 I HN 0.367 nan 8.210 nan 0.000 0.408 287 N N 0.620 119.379 118.700 0.099 0.000 2.459 287 N HA -0.105 4.638 4.740 0.005 0.000 0.181 287 N C 1.439 176.997 175.510 0.080 0.000 1.046 287 N CA 0.882 53.995 53.050 0.105 0.000 0.904 287 N CB 0.079 38.630 38.487 0.106 0.000 0.964 287 N HN 0.445 nan 8.380 nan 0.000 0.444 288 K N 0.123 120.565 120.400 0.069 0.000 2.393 288 K HA 0.100 4.423 4.320 0.005 0.000 0.193 288 K C 0.479 177.111 176.600 0.054 0.000 1.026 288 K CA -0.243 56.077 56.287 0.055 0.000 1.064 288 K CB 0.367 32.896 32.500 0.049 0.000 0.833 288 K HN 0.022 nan 8.250 nan 0.000 0.521 289 C N 4.260 123.598 119.300 0.064 0.000 2.523 289 C HA 0.027 4.490 4.460 0.005 0.000 0.406 289 C C -1.740 173.281 174.990 0.052 0.000 1.449 289 C CA -1.366 57.689 59.018 0.062 0.000 1.588 289 C CB -0.039 27.748 27.740 0.078 0.000 2.514 289 C HN 0.286 nan 8.230 nan 0.000 0.606 290 P HA 0.256 nan 4.420 nan 0.000 0.218 290 P C -0.790 176.527 177.300 0.027 0.000 1.793 290 P CA 0.570 63.688 63.100 0.030 0.000 0.941 290 P CB -0.405 31.311 31.700 0.026 0.000 1.919 291 L N 0.211 121.453 121.223 0.030 0.000 2.393 291 L HA 0.437 4.780 4.340 0.005 0.000 0.260 291 L C 0.239 177.109 176.870 0.000 0.000 1.002 291 L CA -1.406 53.447 54.840 0.022 0.000 0.818 291 L CB 2.762 44.847 42.059 0.044 0.000 1.369 291 L HN -0.034 nan 8.230 nan 0.000 0.412 292 L N 2.481 123.682 121.223 -0.036 0.000 2.462 292 L HA 0.136 4.479 4.340 0.005 0.000 0.272 292 L C -0.439 176.333 176.870 -0.163 0.000 1.166 292 L CA 0.230 55.014 54.840 -0.093 0.000 0.880 292 L CB 0.130 42.123 42.059 -0.110 0.000 1.142 292 L HN 0.549 nan 8.230 nan 0.000 0.473 293 K N 6.942 127.223 120.400 -0.199 0.000 2.527 293 K HA 0.310 4.633 4.320 0.005 0.000 0.240 293 K C -1.901 174.369 176.600 -0.550 0.000 0.989 293 K CA -1.347 54.747 56.287 -0.321 0.000 0.985 293 K CB 1.109 33.641 32.500 0.053 0.000 1.221 293 K HN 0.415 nan 8.250 nan 0.000 0.458 294 P HA -0.018 nan 4.420 nan 0.000 0.255 294 P C -0.930 175.964 177.300 -0.677 0.000 1.301 294 P CA 0.080 62.689 63.100 -0.818 0.000 0.817 294 P CB 0.163 31.373 31.700 -0.816 0.000 1.259 295 W N -0.561 120.710 121.300 -0.050 0.000 2.962 295 W HA 0.678 5.341 4.660 0.005 0.000 0.341 295 W C -0.480 176.001 176.519 -0.063 0.000 1.155 295 W CA -1.729 55.570 57.345 -0.077 0.000 1.165 295 W CB 0.885 30.279 29.460 -0.110 0.000 1.435 295 W HN -0.222 nan 8.180 nan 0.000 0.546 296 A N 2.253 125.175 122.820 0.170 0.000 2.511 296 A HA 0.433 4.756 4.320 0.005 0.000 0.242 296 A C -0.560 177.078 177.584 0.091 0.000 1.069 296 A CA 0.129 52.216 52.037 0.084 0.000 0.763 296 A CB 0.096 19.085 19.000 -0.019 0.000 1.001 296 A HN 0.621 nan 8.150 nan 0.000 0.498 297 L N 3.386 124.686 121.223 0.127 0.000 2.324 297 L HA 0.458 4.801 4.340 0.005 0.000 0.274 297 L C 0.466 177.442 176.870 0.175 0.000 1.012 297 L CA -0.143 54.804 54.840 0.179 0.000 0.859 297 L CB 1.319 43.590 42.059 0.353 0.000 1.224 297 L HN 0.888 nan 8.230 nan 0.000 0.429 298 T N 1.757 116.352 114.554 0.067 0.000 2.645 298 T HA 0.673 5.026 4.350 0.005 0.000 0.273 298 T C -1.219 173.504 174.700 0.038 0.000 0.960 298 T CA -0.393 61.717 62.100 0.017 0.000 1.051 298 T CB 1.153 69.898 68.868 -0.205 0.000 1.366 298 T HN 0.210 nan 8.240 nan 0.000 0.536 299 F N 0.450 120.248 119.950 -0.253 0.000 2.480 299 F HA 0.815 5.346 4.527 0.007 0.000 0.329 299 F C 0.042 175.637 175.800 -0.342 0.000 1.091 299 F CA -1.071 56.577 58.000 -0.586 0.000 0.972 299 F CB 1.557 39.754 39.000 -1.338 0.000 1.150 299 F HN 0.325 nan 8.300 nan 0.000 0.467 300 S N 3.105 118.781 115.700 -0.039 0.000 2.399 300 S HA 0.466 4.939 4.470 0.005 0.000 0.215 300 S C -1.765 173.071 174.600 0.393 0.000 1.456 300 S CA -0.370 57.893 58.200 0.106 0.000 1.199 300 S CB -0.422 62.817 63.200 0.065 0.000 1.063 300 S HN 0.515 nan 8.310 nan 0.000 0.476 301 Y N 1.819 122.286 120.300 0.278 0.000 2.352 301 Y HA 0.602 5.155 4.550 0.004 0.000 0.339 301 Y C 1.043 177.036 175.900 0.155 0.000 0.992 301 Y CA -1.112 57.111 58.100 0.206 0.000 1.100 301 Y CB 1.634 40.205 38.460 0.186 0.000 1.192 301 Y HN 0.576 nan 8.280 nan 0.000 0.458 302 G N 2.405 111.355 108.800 0.249 0.000 2.571 302 G HA2 -0.010 3.953 3.960 0.005 0.000 0.225 302 G HA3 -0.010 3.953 3.960 0.005 0.000 0.225 302 G C 1.447 176.418 174.900 0.118 0.000 1.731 302 G CA -0.020 45.171 45.100 0.152 0.000 0.858 302 G HN 0.569 nan 8.290 nan 0.000 0.611 303 R N 0.437 120.979 120.500 0.071 0.000 2.117 303 R HA -0.089 4.254 4.340 0.005 0.000 0.243 303 R C 2.590 178.902 176.300 0.020 0.000 1.143 303 R CA 1.796 57.921 56.100 0.042 0.000 0.968 303 R CB -0.429 29.878 30.300 0.012 0.000 0.863 303 R HN 0.310 nan 8.270 nan 0.000 0.444 304 A N 0.130 122.925 122.820 -0.042 0.000 2.121 304 A HA -0.044 4.279 4.320 0.005 0.000 0.218 304 A C 1.928 179.531 177.584 0.032 0.000 1.154 304 A CA 0.876 52.842 52.037 -0.119 0.000 0.679 304 A CB -0.119 18.567 19.000 -0.524 0.000 0.795 304 A HN 0.370 nan 8.150 nan 0.000 0.458 305 L N -2.115 119.196 121.223 0.148 0.000 2.463 305 L HA 0.051 4.394 4.340 0.005 0.000 0.219 305 L C 2.400 179.408 176.870 0.229 0.000 1.088 305 L CA 0.526 55.494 54.840 0.214 0.000 0.849 305 L CB 0.047 42.302 42.059 0.327 0.000 1.012 305 L HN 0.398 nan 8.230 nan 0.000 0.468 306 Q N -1.019 118.873 119.800 0.153 0.000 2.391 306 Q HA 0.169 4.512 4.340 0.005 0.000 0.243 306 Q C 2.281 178.374 176.000 0.155 0.000 0.874 306 Q CA 0.605 56.498 55.803 0.149 0.000 0.950 306 Q CB 0.440 29.267 28.738 0.148 0.000 1.103 306 Q HN 0.416 nan 8.270 nan 0.000 0.544 307 A N 0.901 123.783 122.820 0.104 0.000 1.873 307 A HA -0.221 4.102 4.320 0.005 0.000 0.218 307 A C 2.202 179.839 177.584 0.088 0.000 1.193 307 A CA 2.059 54.143 52.037 0.078 0.000 0.629 307 A CB -0.641 18.383 19.000 0.039 0.000 0.826 307 A HN 0.226 nan 8.150 nan 0.000 0.447 308 S N -0.477 115.276 115.700 0.088 0.000 2.383 308 S HA 0.029 4.502 4.470 0.005 0.000 0.227 308 S C 2.271 176.950 174.600 0.131 0.000 1.026 308 S CA 1.068 59.323 58.200 0.091 0.000 0.981 308 S CB -0.421 62.824 63.200 0.075 0.000 0.818 308 S HN 0.797 nan 8.310 nan 0.000 0.472 309 A N 1.418 124.338 122.820 0.167 0.000 1.877 309 A HA -0.037 4.286 4.320 0.005 0.000 0.216 309 A C 2.115 179.877 177.584 0.296 0.000 1.186 309 A CA 1.361 53.526 52.037 0.213 0.000 0.620 309 A CB -0.783 18.338 19.000 0.202 0.000 0.822 309 A HN 0.425 nan 8.150 nan 0.000 0.443 310 L N -0.120 121.281 121.223 0.297 0.000 2.012 310 L HA -0.186 4.157 4.340 0.005 0.000 0.210 310 L C 2.291 179.288 176.870 0.212 0.000 1.073 310 L CA 2.346 57.350 54.840 0.272 0.000 0.748 310 L CB -0.422 41.687 42.059 0.083 0.000 0.891 310 L HN 0.325 nan 8.230 nan 0.000 0.431 311 K N -0.755 119.724 120.400 0.131 0.000 2.026 311 K HA -0.102 4.221 4.320 0.005 0.000 0.208 311 K C 2.045 178.704 176.600 0.099 0.000 1.048 311 K CA 1.337 57.670 56.287 0.077 0.000 0.929 311 K CB -0.364 32.167 32.500 0.052 0.000 0.713 311 K HN 0.499 nan 8.250 nan 0.000 0.439 312 A N 0.654 123.562 122.820 0.148 0.000 1.969 312 A HA -0.171 4.152 4.320 0.005 0.000 0.218 312 A C 1.827 179.544 177.584 0.221 0.000 1.169 312 A CA 1.016 53.143 52.037 0.151 0.000 0.635 312 A CB -0.680 18.408 19.000 0.147 0.000 0.810 312 A HN 0.557 nan 8.150 nan 0.000 0.445 313 W N 0.398 121.751 121.300 0.088 0.000 2.352 313 W HA 0.066 4.727 4.660 0.003 0.000 0.322 313 W C 1.618 178.180 176.519 0.071 0.000 1.208 313 W CA 2.248 59.661 57.345 0.113 0.000 1.286 313 W CB -0.826 28.741 29.460 0.177 0.000 1.167 313 W HN 0.751 nan 8.180 nan 0.000 0.469 314 G N -0.341 108.356 108.800 -0.171 0.000 2.203 314 G HA2 -0.081 3.882 3.960 0.005 0.000 0.263 314 G HA3 -0.081 3.882 3.960 0.005 0.000 0.263 314 G C 1.243 175.697 174.900 -0.743 0.000 1.012 314 G CA 1.174 46.048 45.100 -0.376 0.000 0.749 314 G HN 1.643 nan 8.290 nan 0.000 0.512 315 G N -1.452 106.322 108.800 -1.710 0.000 2.155 315 G HA2 -0.293 3.670 3.960 0.005 0.000 0.257 315 G HA3 -0.293 3.670 3.960 0.005 0.000 0.257 315 G C 0.264 174.703 174.900 -0.768 0.000 0.983 315 G CA 1.100 45.228 45.100 -1.620 0.000 0.676 315 G HN 1.062 nan 8.290 nan 0.000 0.528 316 K N 0.270 120.348 120.400 -0.537 0.000 2.263 316 K HA 0.382 4.705 4.320 0.005 0.000 0.272 316 K C 1.171 177.895 176.600 0.207 0.000 1.033 316 K CA -0.669 55.561 56.287 -0.095 0.000 0.884 316 K CB 1.495 33.959 32.500 -0.060 0.000 1.107 316 K HN 0.092 nan 8.250 nan 0.000 0.460 317 K N 1.823 122.312 120.400 0.148 0.000 2.152 317 K HA -0.216 4.107 4.320 0.005 0.000 0.206 317 K C 0.964 177.700 176.600 0.226 0.000 1.048 317 K CA 1.678 58.079 56.287 0.189 0.000 0.933 317 K CB 0.164 32.649 32.500 -0.024 0.000 0.721 317 K HN 0.477 nan 8.250 nan 0.000 0.447 318 E N 0.364 120.649 120.200 0.141 0.000 2.209 318 E HA -0.164 4.189 4.350 0.005 0.000 0.196 318 E C 0.765 177.455 176.600 0.151 0.000 0.993 318 E CA 1.132 57.604 56.400 0.119 0.000 0.819 318 E CB -0.147 29.595 29.700 0.071 0.000 0.745 318 E HN 0.384 nan 8.360 nan 0.000 0.477 319 N N -0.076 118.753 118.700 0.216 0.000 2.268 319 N HA 0.067 4.810 4.740 0.005 0.000 0.204 319 N C 1.120 176.797 175.510 0.279 0.000 1.124 319 N CA -0.300 52.889 53.050 0.230 0.000 0.838 319 N CB 0.237 38.864 38.487 0.234 0.000 0.994 319 N HN 0.032 nan 8.380 nan 0.000 0.489 320 L N 1.527 122.921 121.223 0.286 0.000 1.990 320 L HA -0.198 4.145 4.340 0.005 0.000 0.213 320 L C 2.001 178.946 176.870 0.125 0.000 1.072 320 L CA 1.978 56.952 54.840 0.222 0.000 0.755 320 L CB -0.218 41.979 42.059 0.229 0.000 0.889 320 L HN -0.119 nan 8.230 nan 0.000 0.432 321 K N -0.460 120.007 120.400 0.112 0.000 2.057 321 K HA 0.015 4.339 4.320 0.005 0.000 0.206 321 K C 2.093 178.744 176.600 0.084 0.000 1.050 321 K CA 1.403 57.738 56.287 0.079 0.000 0.935 321 K CB -0.597 31.944 32.500 0.069 0.000 0.715 321 K HN 0.510 nan 8.250 nan 0.000 0.439 322 A N 0.598 123.479 122.820 0.102 0.000 1.902 322 A HA -0.116 4.207 4.320 0.005 0.000 0.217 322 A C 2.307 179.961 177.584 0.117 0.000 1.181 322 A CA 1.994 54.091 52.037 0.100 0.000 0.623 322 A CB -0.894 18.167 19.000 0.102 0.000 0.818 322 A HN 0.333 nan 8.150 nan 0.000 0.443 323 A N -0.730 122.183 122.820 0.154 0.000 1.898 323 A HA -0.188 4.135 4.320 0.005 0.000 0.216 323 A C 2.121 179.784 177.584 0.131 0.000 1.181 323 A CA 1.573 53.715 52.037 0.175 0.000 0.620 323 A CB -0.572 18.573 19.000 0.241 0.000 0.819 323 A HN 0.642 nan 8.150 nan 0.000 0.442 324 Q N -0.711 119.144 119.800 0.092 0.000 2.124 324 Q HA -0.178 4.165 4.340 0.005 0.000 0.202 324 Q C 1.952 178.016 176.000 0.107 0.000 0.977 324 Q CA 1.270 57.133 55.803 0.101 0.000 0.850 324 Q CB -0.173 28.595 28.738 0.050 0.000 0.901 324 Q HN 0.556 nan 8.270 nan 0.000 0.429 325 E N 0.790 121.034 120.200 0.074 0.000 2.085 325 E HA -0.196 4.157 4.350 0.005 0.000 0.194 325 E C 1.916 178.543 176.600 0.045 0.000 0.994 325 E CA 1.007 57.435 56.400 0.046 0.000 0.801 325 E CB 0.003 29.730 29.700 0.046 0.000 0.743 325 E HN 0.327 nan 8.360 nan 0.000 0.453 326 E N -0.043 120.206 120.200 0.081 0.000 2.077 326 E HA -0.182 4.171 4.350 0.005 0.000 0.193 326 E C 2.027 178.686 176.600 0.099 0.000 0.989 326 E CA 0.787 57.239 56.400 0.085 0.000 0.800 326 E CB -0.575 29.191 29.700 0.110 0.000 0.746 326 E HN 0.384 nan 8.360 nan 0.000 0.452 327 Y N 1.578 121.881 120.300 0.005 0.000 2.163 327 Y HA -0.174 4.379 4.550 0.005 0.000 0.288 327 Y C 2.237 178.121 175.900 -0.026 0.000 1.136 327 Y CA 0.969 59.060 58.100 -0.015 0.000 1.147 327 Y CB -0.497 37.940 38.460 -0.039 0.000 0.987 327 Y HN -0.200 nan 8.280 nan 0.000 0.509 328 V N 1.249 120.997 119.914 -0.278 0.000 2.282 328 V HA -0.370 3.753 4.120 0.005 0.000 0.249 328 V C 2.389 178.345 176.094 -0.229 0.000 1.057 328 V CA 2.464 64.570 62.300 -0.322 0.000 1.032 328 V CB -0.713 31.021 31.823 -0.148 0.000 0.645 328 V HN 0.354 nan 8.190 nan 0.000 0.447 329 K N -0.490 119.838 120.400 -0.120 0.000 2.074 329 K HA -0.202 4.121 4.320 0.005 0.000 0.209 329 K C 2.407 178.935 176.600 -0.121 0.000 1.048 329 K CA 1.403 57.643 56.287 -0.079 0.000 0.926 329 K CB -0.229 32.258 32.500 -0.022 0.000 0.713 329 K HN 0.267 nan 8.250 nan 0.000 0.444 330 R N 0.181 120.599 120.500 -0.138 0.000 2.090 330 R HA 0.007 4.350 4.340 0.005 0.000 0.228 330 R C 2.166 178.294 176.300 -0.285 0.000 1.110 330 R CA 1.263 57.261 56.100 -0.170 0.000 0.973 330 R CB -0.959 29.301 30.300 -0.067 0.000 0.869 330 R HN 0.239 nan 8.270 nan 0.000 0.440 331 A N 1.135 123.746 122.820 -0.348 0.000 1.898 331 A HA -0.074 4.249 4.320 0.005 0.000 0.216 331 A C 2.348 179.777 177.584 -0.258 0.000 1.181 331 A CA 1.060 52.886 52.037 -0.352 0.000 0.620 331 A CB -0.569 18.141 19.000 -0.483 0.000 0.819 331 A HN 0.186 nan 8.150 nan 0.000 0.442 332 L N -0.714 120.384 121.223 -0.207 0.000 2.046 332 L HA -0.211 4.132 4.340 0.005 0.000 0.208 332 L C 3.122 179.902 176.870 -0.149 0.000 1.077 332 L CA 1.130 55.893 54.840 -0.128 0.000 0.747 332 L CB -0.646 41.367 42.059 -0.077 0.000 0.896 332 L HN 0.440 nan 8.230 nan 0.000 0.432 333 A N 0.300 122.975 122.820 -0.242 0.000 1.883 333 A HA -0.217 4.106 4.320 0.005 0.000 0.217 333 A C 2.099 179.310 177.584 -0.622 0.000 1.186 333 A CA 2.007 53.736 52.037 -0.514 0.000 0.624 333 A CB -0.590 18.028 19.000 -0.637 0.000 0.822 333 A HN 0.452 nan 8.150 nan 0.000 0.444 334 N N -0.283 118.083 118.700 -0.556 0.000 2.216 334 N HA -0.104 4.639 4.740 0.005 0.000 0.183 334 N C 2.035 177.369 175.510 -0.295 0.000 1.017 334 N CA 1.367 54.024 53.050 -0.655 0.000 0.861 334 N CB -0.370 37.287 38.487 -1.384 0.000 0.986 334 N HN 0.494 nan 8.380 nan 0.000 0.428 335 S N 0.977 116.599 115.700 -0.130 0.000 2.370 335 S HA 0.003 4.476 4.470 0.005 0.000 0.226 335 S C 2.034 176.665 174.600 0.053 0.000 1.033 335 S CA 0.696 58.950 58.200 0.090 0.000 1.011 335 S CB -0.149 63.084 63.200 0.055 0.000 0.852 335 S HN 0.206 nan 8.310 nan 0.000 0.457 336 L N 0.908 122.135 121.223 0.006 0.000 2.056 336 L HA 0.002 4.345 4.340 0.005 0.000 0.207 336 L C 2.973 179.895 176.870 0.086 0.000 1.078 336 L CA 1.132 56.013 54.840 0.068 0.000 0.749 336 L CB -0.677 41.469 42.059 0.144 0.000 0.901 336 L HN 0.410 nan 8.230 nan 0.000 0.433 337 A N -0.007 122.826 122.820 0.022 0.000 1.933 337 A HA -0.256 4.067 4.320 0.005 0.000 0.218 337 A C 2.360 179.998 177.584 0.089 0.000 1.175 337 A CA 1.662 53.730 52.037 0.052 0.000 0.628 337 A CB -1.167 17.784 19.000 -0.081 0.000 0.814 337 A HN 0.714 nan 8.150 nan 0.000 0.444 338 C N -1.510 117.860 119.300 0.116 0.000 2.511 338 C HA 0.189 4.652 4.460 0.005 0.000 0.277 338 C C 1.716 176.768 174.990 0.102 0.000 1.451 338 C CA 0.545 59.648 59.018 0.142 0.000 1.735 338 C CB -1.625 26.225 27.740 0.184 0.000 1.704 338 C HN 0.619 nan 8.230 nan 0.000 0.571 339 Q N 0.333 120.186 119.800 0.089 0.000 2.217 339 Q HA 0.277 4.620 4.340 0.005 0.000 0.217 339 Q C 1.474 177.517 176.000 0.071 0.000 0.844 339 Q CA 0.417 56.263 55.803 0.071 0.000 0.957 339 Q CB 0.697 29.471 28.738 0.060 0.000 1.127 339 Q HN 0.757 nan 8.270 nan 0.000 0.503 340 G N 2.201 111.051 108.800 0.083 0.000 2.198 340 G HA2 -0.315 3.648 3.960 0.005 0.000 0.260 340 G HA3 -0.315 3.648 3.960 0.005 0.000 0.260 340 G C 0.413 175.357 174.900 0.074 0.000 1.025 340 G CA 0.674 45.821 45.100 0.078 0.000 0.769 340 G HN 0.292 nan 8.290 nan 0.000 0.507 341 K N -1.075 119.380 120.400 0.092 0.000 2.478 341 K HA 0.227 4.550 4.320 0.005 0.000 0.205 341 K C 0.002 176.672 176.600 0.117 0.000 1.033 341 K CA -0.594 55.741 56.287 0.080 0.000 1.091 341 K CB 0.791 33.331 32.500 0.066 0.000 0.844 341 K HN 0.353 nan 8.250 nan 0.000 0.507 342 Y N 1.640 121.936 120.300 -0.006 0.000 2.327 342 Y HA 0.188 4.740 4.550 0.004 0.000 0.336 342 Y C -0.636 175.249 175.900 -0.025 0.000 1.035 342 Y CA -0.189 57.900 58.100 -0.019 0.000 1.165 342 Y CB 1.042 39.486 38.460 -0.027 0.000 1.181 342 Y HN -0.157 nan 8.280 nan 0.000 0.494 343 T N 8.913 123.099 114.554 -0.613 0.000 2.864 343 T HA 0.342 4.695 4.350 0.005 0.000 0.310 343 T C -2.368 171.816 174.700 -0.861 0.000 1.040 343 T CA -1.185 60.566 62.100 -0.582 0.000 0.977 343 T CB 0.966 69.679 68.868 -0.259 0.000 0.976 343 T HN 0.491 nan 8.240 nan 0.000 0.459 360 N N 0.844 119.471 118.700 -0.123 0.000 2.515 360 N HA -0.123 4.620 4.740 0.005 0.000 0.185 360 N C 0.649 176.139 175.510 -0.034 0.000 1.109 360 N CA 0.652 53.651 53.050 -0.085 0.000 0.903 360 N CB -0.653 37.690 38.487 -0.241 0.000 0.969 360 N HN 0.763 nan 8.380 nan 0.000 0.450 361 H N 0.512 119.669 119.070 0.144 0.000 2.529 361 H HA 0.221 4.780 4.556 0.005 0.000 0.277 361 H C 1.540 176.911 175.328 0.072 0.000 0.999 361 H CA 0.800 56.903 56.048 0.093 0.000 1.256 361 H CB 0.095 29.889 29.762 0.053 0.000 1.402 361 H HN 0.408 nan 8.280 nan 0.000 0.566 362 A N 0.228 123.131 122.820 0.138 0.000 2.238 362 A HA 0.094 4.417 4.320 0.005 0.000 0.208 362 A C -0.029 177.409 177.584 -0.243 0.000 1.177 362 A CA 0.148 52.153 52.037 -0.054 0.000 0.804 362 A CB -0.341 18.581 19.000 -0.131 0.000 0.823 362 A HN 0.141 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.308 120.300 0.013 0.000 2.660 363 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 363 Y CA 0.000 58.103 58.100 0.005 0.000 1.940 363 Y CB 0.000 38.452 38.460 -0.013 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758