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 2ot0_1_B 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 KYTPSGQAXX DATA SEQUENCE XXXXSLFISN 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 0.000 177.157 177.300 -0.239 0.000 1.155 1 P CA 0.000 63.056 63.100 -0.074 0.000 0.800 1 P CB 0.000 31.638 31.700 -0.104 0.000 0.726 2 H N 0.825 119.875 119.070 -0.033 0.000 2.466 2 H HA 0.460 5.017 4.556 0.002 0.000 0.338 2 H C -0.366 174.816 175.328 -0.244 0.000 1.091 2 H CA -0.363 55.607 56.048 -0.130 0.000 1.207 2 H CB 2.592 32.276 29.762 -0.130 0.000 1.466 2 H HN -0.026 nan 8.280 nan 0.000 0.493 3 S N 2.452 118.032 115.700 -0.200 0.000 2.545 3 S HA 0.108 4.579 4.470 0.002 0.000 0.275 3 S C -0.253 174.074 174.600 -0.454 0.000 1.299 3 S CA -0.407 57.648 58.200 -0.243 0.000 1.048 3 S CB 0.112 63.227 63.200 -0.141 0.000 0.938 3 S HN 0.582 nan 8.310 nan 0.000 0.496 4 H N 4.049 123.053 119.070 -0.110 0.000 2.379 4 H HA 0.272 4.829 4.556 0.002 0.000 0.229 4 H C -2.413 172.846 175.328 -0.114 0.000 1.423 4 H CA -1.544 54.444 56.048 -0.099 0.000 1.375 4 H CB -0.006 29.691 29.762 -0.109 0.000 1.592 4 H HN 0.532 nan 8.280 nan 0.000 0.507 5 P HA -0.135 nan 4.420 nan 0.000 0.247 5 P C 0.893 178.181 177.300 -0.019 0.000 1.103 5 P CA 0.375 63.457 63.100 -0.031 0.000 0.797 5 P CB 0.424 32.104 31.700 -0.033 0.000 0.710 6 A N 4.086 126.894 122.820 -0.021 0.000 2.014 6 A HA 0.053 4.374 4.320 0.002 0.000 0.218 6 A C 0.757 178.329 177.584 -0.020 0.000 1.163 6 A CA 1.039 53.075 52.037 -0.001 0.000 0.652 6 A CB -0.116 18.909 19.000 0.043 0.000 0.808 6 A HN 0.501 nan 8.150 nan 0.000 0.449 7 L N -0.409 120.782 121.223 -0.053 0.000 2.388 7 L HA 0.415 4.756 4.340 0.002 0.000 0.264 7 L C 0.197 177.002 176.870 -0.109 0.000 0.998 7 L CA -0.817 53.967 54.840 -0.094 0.000 0.817 7 L CB 2.347 44.306 42.059 -0.166 0.000 1.338 7 L HN 0.219 nan 8.230 nan 0.000 0.414 8 T N -2.316 112.180 114.554 -0.097 0.000 2.847 8 T HA 0.357 4.709 4.350 0.002 0.000 0.279 8 T C -2.120 172.511 174.700 -0.115 0.000 0.984 8 T CA -1.752 60.297 62.100 -0.084 0.000 0.988 8 T CB 1.556 70.391 68.868 -0.056 0.000 1.040 8 T HN 0.294 nan 8.240 nan 0.000 0.528 9 P HA -0.045 nan 4.420 nan 0.000 0.216 9 P C 1.194 178.447 177.300 -0.077 0.000 1.150 9 P CA 0.972 64.020 63.100 -0.087 0.000 0.837 9 P CB 0.038 31.707 31.700 -0.052 0.000 0.786 10 E N -0.440 119.725 120.200 -0.057 0.000 2.077 10 E HA -0.186 4.165 4.350 0.002 0.000 0.193 10 E C 2.129 178.701 176.600 -0.046 0.000 0.989 10 E CA 1.232 57.608 56.400 -0.040 0.000 0.800 10 E CB -0.871 28.812 29.700 -0.028 0.000 0.746 10 E HN 0.394 nan 8.360 nan 0.000 0.452 11 Q N 0.400 120.159 119.800 -0.068 0.000 2.079 11 Q HA -0.082 4.259 4.340 0.002 0.000 0.200 11 Q C 2.033 177.971 176.000 -0.104 0.000 0.974 11 Q CA 1.148 56.909 55.803 -0.070 0.000 0.840 11 Q CB -0.087 28.605 28.738 -0.078 0.000 0.898 11 Q HN 0.186 nan 8.270 nan 0.000 0.430 12 K N 0.944 121.211 120.400 -0.221 0.000 2.026 12 K HA -0.176 4.145 4.320 0.002 0.000 0.208 12 K C 2.106 178.687 176.600 -0.032 0.000 1.048 12 K CA 1.186 57.237 56.287 -0.393 0.000 0.929 12 K CB -0.114 31.956 32.500 -0.715 0.000 0.713 12 K HN 0.047 nan 8.250 nan 0.000 0.439 13 K N 1.725 122.113 120.400 -0.020 0.000 2.032 13 K HA -0.250 4.071 4.320 0.002 0.000 0.209 13 K C 2.131 178.764 176.600 0.054 0.000 1.048 13 K CA 1.841 58.149 56.287 0.036 0.000 0.927 13 K CB -0.015 32.488 32.500 0.005 0.000 0.712 13 K HN 0.160 nan 8.250 nan 0.000 0.441 14 E N 0.692 120.912 120.200 0.033 0.000 2.038 14 E HA -0.223 4.128 4.350 0.002 0.000 0.195 14 E C 2.128 178.776 176.600 0.081 0.000 1.000 14 E CA 1.462 57.890 56.400 0.045 0.000 0.803 14 E CB -0.148 29.570 29.700 0.029 0.000 0.750 14 E HN 0.377 nan 8.360 nan 0.000 0.448 15 L N 0.450 121.736 121.223 0.105 0.000 2.046 15 L HA -0.166 4.175 4.340 0.002 0.000 0.208 15 L C 2.860 179.844 176.870 0.191 0.000 1.077 15 L CA 1.296 56.228 54.840 0.153 0.000 0.747 15 L CB -0.477 41.706 42.059 0.206 0.000 0.896 15 L HN 0.205 nan 8.230 nan 0.000 0.432 16 S N -0.440 115.417 115.700 0.262 0.000 2.368 16 S HA -0.188 4.284 4.470 0.002 0.000 0.224 16 S C 1.617 176.377 174.600 0.266 0.000 1.029 16 S CA 1.462 59.830 58.200 0.281 0.000 0.988 16 S CB -0.190 63.184 63.200 0.291 0.000 0.838 16 S HN 0.389 nan 8.310 nan 0.000 0.462 17 D N 1.278 121.762 120.400 0.140 0.000 2.117 17 D HA -0.036 4.606 4.640 0.002 0.000 0.197 17 D C 1.869 178.232 176.300 0.104 0.000 0.987 17 D CA 1.042 55.096 54.000 0.090 0.000 0.829 17 D CB -0.382 40.444 40.800 0.043 0.000 0.961 17 D HN 0.455 nan 8.370 nan 0.000 0.460 18 I N 1.115 121.739 120.570 0.091 0.000 2.179 18 I HA -0.259 3.912 4.170 0.002 0.000 0.242 18 I C 2.481 178.608 176.117 0.017 0.000 1.088 18 I CA 1.079 62.416 61.300 0.061 0.000 1.357 18 I CB -0.232 37.815 38.000 0.078 0.000 1.051 18 I HN -0.072 nan 8.210 nan 0.000 0.409 19 A N 0.139 122.972 122.820 0.021 0.000 1.908 19 A HA -0.276 4.045 4.320 0.002 0.000 0.218 19 A C 2.056 179.558 177.584 -0.137 0.000 1.181 19 A CA 1.945 53.929 52.037 -0.087 0.000 0.627 19 A CB -1.053 17.892 19.000 -0.091 0.000 0.818 19 A HN 0.449 nan 8.150 nan 0.000 0.445 20 H N -0.827 118.208 119.070 -0.058 0.000 2.389 20 H HA 0.022 4.579 4.556 0.002 0.000 0.299 20 H C 2.345 177.634 175.328 -0.065 0.000 1.081 20 H CA 1.572 57.588 56.048 -0.055 0.000 1.345 20 H CB -0.018 29.726 29.762 -0.029 0.000 1.393 20 H HN 0.407 nan 8.280 nan 0.000 0.520 21 R N 0.066 120.599 120.500 0.054 0.000 2.081 21 R HA -0.085 4.256 4.340 0.002 0.000 0.235 21 R C 2.182 178.441 176.300 -0.069 0.000 1.131 21 R CA 1.441 57.542 56.100 0.002 0.000 0.960 21 R CB -0.297 30.007 30.300 0.008 0.000 0.856 21 R HN 0.330 nan 8.270 nan 0.000 0.436 22 I N 0.760 121.249 120.570 -0.135 0.000 2.208 22 I HA -0.212 3.959 4.170 0.002 0.000 0.245 22 I C 1.830 177.800 176.117 -0.245 0.000 1.097 22 I CA 1.285 62.438 61.300 -0.244 0.000 1.363 22 I CB -0.122 37.628 38.000 -0.418 0.000 1.051 22 I HN 0.060 nan 8.210 nan 0.000 0.413 23 V N -1.477 118.308 119.914 -0.215 0.000 3.177 23 V HA 0.540 4.661 4.120 0.002 0.000 0.342 23 V C 0.876 176.900 176.094 -0.117 0.000 1.379 23 V CA -0.701 61.479 62.300 -0.201 0.000 1.191 23 V CB -1.107 30.586 31.823 -0.218 0.000 1.167 23 V HN 0.176 nan 8.190 nan 0.000 0.471 24 A N 1.501 124.275 122.820 -0.076 0.000 2.547 24 A HA 0.439 4.760 4.320 0.002 0.000 0.233 24 A C -1.911 175.659 177.584 -0.023 0.000 1.067 24 A CA -0.663 51.359 52.037 -0.025 0.000 0.763 24 A CB -0.731 18.263 19.000 -0.009 0.000 1.007 24 A HN 0.502 nan 8.150 nan 0.000 0.506 25 P HA 0.121 nan 4.420 nan 0.000 0.259 25 P C 1.036 178.346 177.300 0.018 0.000 1.163 25 P CA 2.219 65.326 63.100 0.012 0.000 0.760 25 P CB 0.195 31.906 31.700 0.018 0.000 0.762 26 G N 2.104 110.925 108.800 0.035 0.000 2.179 26 G HA2 -0.266 3.695 3.960 0.002 0.000 0.260 26 G HA3 -0.266 3.695 3.960 0.002 0.000 0.260 26 G C 0.040 174.984 174.900 0.074 0.000 0.977 26 G CA -0.045 45.091 45.100 0.060 0.000 0.641 26 G HN 0.540 nan 8.290 nan 0.000 0.533 27 K N 0.194 120.598 120.400 0.007 0.000 2.156 27 K HA 0.657 4.978 4.320 0.002 0.000 0.254 27 K C 0.542 176.969 176.600 -0.288 0.000 0.950 27 K CA -0.132 56.118 56.287 -0.061 0.000 0.849 27 K CB 1.992 34.441 32.500 -0.086 0.000 1.100 27 K HN 0.330 nan 8.250 nan 0.000 0.434 28 G N 1.279 109.723 108.800 -0.593 0.000 3.086 28 G HA2 0.656 4.617 3.960 0.002 0.000 0.282 28 G HA3 0.656 4.617 3.960 0.002 0.000 0.282 28 G C -1.202 173.135 174.900 -0.938 0.000 1.343 28 G CA -0.770 43.384 45.100 -1.577 0.000 0.895 28 G HN 0.449 nan 8.290 nan 0.000 0.557 29 I N 0.331 120.352 120.570 -0.915 0.000 2.509 29 I HA 0.351 4.522 4.170 0.002 0.000 0.293 29 I C -1.003 175.105 176.117 -0.014 0.000 1.020 29 I CA -0.753 60.365 61.300 -0.304 0.000 1.088 29 I CB 2.179 40.042 38.000 -0.228 0.000 1.267 29 I HN 0.307 nan 8.210 nan 0.000 0.430 30 L N 6.745 128.029 121.223 0.102 0.000 2.264 30 L HA 0.646 4.987 4.340 0.002 0.000 0.289 30 L C 0.052 176.981 176.870 0.099 0.000 1.044 30 L CA 0.026 54.964 54.840 0.164 0.000 0.807 30 L CB 1.095 43.233 42.059 0.133 0.000 1.192 30 L HN 0.673 nan 8.230 nan 0.000 0.425 31 A N 4.977 127.866 122.820 0.116 0.000 2.478 31 A HA 0.698 5.019 4.320 0.002 0.000 0.327 31 A C 0.516 178.120 177.584 0.033 0.000 1.431 31 A CA 0.107 52.196 52.037 0.086 0.000 1.014 31 A CB -0.011 19.061 19.000 0.120 0.000 1.143 31 A HN 1.081 nan 8.150 nan 0.000 0.532 32 A N 2.830 125.639 122.820 -0.019 0.000 2.793 32 A HA 0.374 4.695 4.320 0.002 0.000 0.301 32 A C 0.441 178.007 177.584 -0.030 0.000 1.172 32 A CA 0.125 52.123 52.037 -0.065 0.000 0.973 32 A CB -0.076 18.814 19.000 -0.182 0.000 1.164 32 A HN 0.708 nan 8.150 nan 0.000 0.542 33 D N -0.389 120.018 120.400 0.012 0.000 2.491 33 D HA 0.096 4.737 4.640 0.002 0.000 0.228 33 D C -0.446 175.863 176.300 0.015 0.000 1.183 33 D CA -0.166 53.875 54.000 0.069 0.000 0.827 33 D CB -0.048 40.800 40.800 0.079 0.000 0.989 33 D HN 0.312 nan 8.370 nan 0.000 0.494 34 E N 1.117 121.281 120.200 -0.059 0.000 2.452 34 E HA 0.116 4.467 4.350 0.002 0.000 0.261 34 E C 0.603 176.935 176.600 -0.446 0.000 0.987 34 E CA -0.059 56.246 56.400 -0.158 0.000 0.926 34 E CB 0.647 30.294 29.700 -0.088 0.000 0.934 34 E HN 0.286 nan 8.360 nan 0.000 0.452 35 S N 1.587 116.938 115.700 -0.581 0.000 2.600 35 S HA 0.034 4.505 4.470 0.002 0.000 0.265 35 S C 0.997 175.218 174.600 -0.632 0.000 1.325 35 S CA -0.412 57.149 58.200 -1.065 0.000 1.002 35 S CB 1.056 63.922 63.200 -0.556 0.000 0.921 35 S HN 0.509 nan 8.310 nan 0.000 0.554 36 T N 1.622 115.843 114.554 -0.555 0.000 2.869 36 T HA -0.031 4.320 4.350 0.002 0.000 0.270 36 T C 1.877 176.501 174.700 -0.127 0.000 1.082 36 T CA 1.639 63.623 62.100 -0.192 0.000 1.123 36 T CB -0.945 67.908 68.868 -0.025 0.000 0.856 36 T HN 0.859 nan 8.240 nan 0.000 0.499 37 G N 0.338 109.051 108.800 -0.145 0.000 2.395 37 G HA2 -0.128 3.833 3.960 0.002 0.000 0.214 37 G HA3 -0.128 3.833 3.960 0.002 0.000 0.214 37 G C 1.813 176.659 174.900 -0.091 0.000 1.177 37 G CA 0.899 45.944 45.100 -0.091 0.000 0.794 37 G HN 0.517 nan 8.290 nan 0.000 0.532 38 S N 0.218 115.844 115.700 -0.123 0.000 2.368 38 S HA -0.098 4.373 4.470 0.002 0.000 0.224 38 S C 2.348 176.900 174.600 -0.081 0.000 1.029 38 S CA 1.177 59.320 58.200 -0.095 0.000 0.988 38 S CB -0.265 62.872 63.200 -0.105 0.000 0.838 38 S HN 0.179 nan 8.310 nan 0.000 0.462 39 I N 2.193 122.703 120.570 -0.099 0.000 2.454 39 I HA -0.014 4.157 4.170 0.002 0.000 0.254 39 I C 2.270 178.355 176.117 -0.053 0.000 1.156 39 I CA 1.121 62.383 61.300 -0.063 0.000 1.433 39 I CB -0.884 37.088 38.000 -0.047 0.000 1.082 39 I HN 0.334 nan 8.210 nan 0.000 0.432 40 A N 0.360 123.149 122.820 -0.052 0.000 1.883 40 A HA -0.269 4.052 4.320 0.002 0.000 0.217 40 A C 2.343 179.902 177.584 -0.042 0.000 1.186 40 A CA 2.068 54.083 52.037 -0.037 0.000 0.624 40 A CB -0.647 18.333 19.000 -0.033 0.000 0.822 40 A HN 0.492 nan 8.150 nan 0.000 0.444 41 K N -1.028 119.345 120.400 -0.046 0.000 2.147 41 K HA -0.130 4.191 4.320 0.002 0.000 0.205 41 K C 2.276 178.846 176.600 -0.051 0.000 1.049 41 K CA 1.388 57.649 56.287 -0.043 0.000 0.936 41 K CB -0.132 32.345 32.500 -0.039 0.000 0.722 41 K HN 0.229 nan 8.250 nan 0.000 0.446 42 R N 1.093 121.557 120.500 -0.061 0.000 2.070 42 R HA -0.017 4.324 4.340 0.002 0.000 0.232 42 R C 2.186 178.426 176.300 -0.101 0.000 1.138 42 R CA 1.265 57.316 56.100 -0.083 0.000 0.936 42 R CB -0.745 29.487 30.300 -0.113 0.000 0.839 42 R HN 0.101 nan 8.270 nan 0.000 0.429 43 L N 0.469 121.634 121.223 -0.097 0.000 2.127 43 L HA -0.211 4.130 4.340 0.002 0.000 0.211 43 L C 2.623 179.440 176.870 -0.088 0.000 1.089 43 L CA 1.427 56.217 54.840 -0.084 0.000 0.757 43 L CB -0.457 41.586 42.059 -0.027 0.000 0.899 43 L HN 0.373 nan 8.230 nan 0.000 0.434 44 Q N 0.145 119.905 119.800 -0.067 0.000 2.119 44 Q HA -0.189 4.152 4.340 0.002 0.000 0.201 44 Q C 2.328 178.289 176.000 -0.066 0.000 0.972 44 Q CA 1.757 57.524 55.803 -0.060 0.000 0.847 44 Q CB 0.053 28.764 28.738 -0.045 0.000 0.903 44 Q HN 0.568 nan 8.270 nan 0.000 0.433 45 S N 0.488 116.149 115.700 -0.065 0.000 2.442 45 S HA -0.125 4.346 4.470 0.002 0.000 0.236 45 S C 1.588 176.145 174.600 -0.071 0.000 1.007 45 S CA 1.006 59.171 58.200 -0.058 0.000 0.965 45 S CB -0.540 62.632 63.200 -0.047 0.000 0.773 45 S HN 0.601 nan 8.310 nan 0.000 0.504 46 I N -2.775 117.734 120.570 -0.102 0.000 3.877 46 I HA 0.593 4.764 4.170 0.002 0.000 0.332 46 I C 0.893 176.914 176.117 -0.161 0.000 1.525 46 I CA -0.274 60.944 61.300 -0.137 0.000 1.146 46 I CB -0.408 37.478 38.000 -0.190 0.000 1.137 46 I HN 0.205 nan 8.210 nan 0.000 0.424 47 G N 2.039 110.767 108.800 -0.120 0.000 2.371 47 G HA2 -0.234 3.727 3.960 0.002 0.000 0.299 47 G HA3 -0.234 3.727 3.960 0.002 0.000 0.299 47 G C -0.059 174.758 174.900 -0.139 0.000 1.014 47 G CA 0.712 45.746 45.100 -0.111 0.000 1.097 47 G HN 0.525 nan 8.290 nan 0.000 0.512 48 T N -0.112 114.356 114.554 -0.145 0.000 2.812 48 T HA 0.432 4.783 4.350 0.002 0.000 0.282 48 T C 0.149 174.806 174.700 -0.073 0.000 0.990 48 T CA -0.559 61.451 62.100 -0.150 0.000 0.960 48 T CB 1.988 70.706 68.868 -0.249 0.000 0.948 48 T HN 0.448 nan 8.240 nan 0.000 0.438 49 E N 2.593 122.765 120.200 -0.047 0.000 2.465 49 E HA -0.061 4.290 4.350 0.002 0.000 0.260 49 E C 0.355 176.964 176.600 0.015 0.000 0.980 49 E CA 0.063 56.454 56.400 -0.015 0.000 0.927 49 E CB 0.338 30.034 29.700 -0.007 0.000 0.934 49 E HN 0.583 nan 8.360 nan 0.000 0.459 50 N N 4.048 122.757 118.700 0.015 0.000 3.103 50 N HA -0.017 4.724 4.740 0.002 0.000 0.305 50 N C -0.690 174.852 175.510 0.052 0.000 1.232 50 N CA -0.295 52.775 53.050 0.033 0.000 1.190 50 N CB 0.085 38.581 38.487 0.015 0.000 1.461 50 N HN 0.382 nan 8.380 nan 0.000 0.538 51 T N -2.215 112.383 114.554 0.074 0.000 2.943 51 T HA 0.131 4.482 4.350 0.002 0.000 0.284 51 T C 1.067 175.834 174.700 0.112 0.000 1.015 51 T CA -0.773 61.376 62.100 0.081 0.000 1.042 51 T CB 1.999 70.912 68.868 0.074 0.000 1.055 51 T HN 0.138 nan 8.240 nan 0.000 0.500 52 E N 0.253 120.518 120.200 0.108 0.000 2.110 52 E HA -0.195 4.156 4.350 0.002 0.000 0.193 52 E C 1.730 178.423 176.600 0.155 0.000 0.988 52 E CA 1.469 57.947 56.400 0.130 0.000 0.804 52 E CB -0.039 29.729 29.700 0.114 0.000 0.745 52 E HN 0.826 nan 8.360 nan 0.000 0.458 53 E N 0.913 121.197 120.200 0.141 0.000 2.106 53 E HA -0.123 4.228 4.350 0.002 0.000 0.192 53 E C 1.715 178.456 176.600 0.235 0.000 0.984 53 E CA 1.213 57.711 56.400 0.164 0.000 0.806 53 E CB -0.244 29.526 29.700 0.118 0.000 0.750 53 E HN 0.171 nan 8.360 nan 0.000 0.458 54 N N 0.283 119.124 118.700 0.234 0.000 2.216 54 N HA -0.064 4.678 4.740 0.002 0.000 0.183 54 N C 1.739 177.475 175.510 0.376 0.000 1.017 54 N CA 0.899 54.158 53.050 0.348 0.000 0.861 54 N CB -0.157 38.505 38.487 0.291 0.000 0.986 54 N HN 0.205 nan 8.380 nan 0.000 0.428 55 R N 0.698 121.359 120.500 0.269 0.000 2.092 55 R HA 0.015 4.356 4.340 0.002 0.000 0.231 55 R C 2.248 178.689 176.300 0.236 0.000 1.119 55 R CA 0.668 56.915 56.100 0.245 0.000 0.970 55 R CB -0.123 30.289 30.300 0.186 0.000 0.864 55 R HN 0.203 nan 8.270 nan 0.000 0.440 56 R N 0.142 120.799 120.500 0.261 0.000 2.075 56 R HA -0.140 4.201 4.340 0.002 0.000 0.232 56 R C 2.049 178.518 176.300 0.283 0.000 1.126 56 R CA 1.351 57.636 56.100 0.309 0.000 0.963 56 R CB -0.249 30.223 30.300 0.287 0.000 0.858 56 R HN 0.133 nan 8.270 nan 0.000 0.435 57 F N 0.416 120.443 119.950 0.128 0.000 2.134 57 F HA -0.236 4.292 4.527 0.002 0.000 0.299 57 F C 2.019 177.718 175.800 -0.169 0.000 1.097 57 F CA 1.439 59.461 58.000 0.037 0.000 1.264 57 F CB -0.596 38.466 39.000 0.104 0.000 1.001 57 F HN 0.068 nan 8.300 nan 0.000 0.479 58 Y N 1.098 121.192 120.300 -0.343 0.000 2.145 58 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 58 Y C 2.455 178.034 175.900 -0.535 0.000 1.145 58 Y CA 1.845 59.537 58.100 -0.681 0.000 1.148 58 Y CB -0.651 37.578 38.460 -0.385 0.000 0.981 58 Y HN -0.121 nan 8.280 nan 0.000 0.507 59 R N 0.523 120.726 120.500 -0.496 0.000 2.120 59 R HA -0.156 4.185 4.340 0.002 0.000 0.234 59 R C 2.425 178.266 176.300 -0.765 0.000 1.123 59 R CA 1.592 57.275 56.100 -0.694 0.000 0.975 59 R CB -0.820 29.126 30.300 -0.591 0.000 0.866 59 R HN 0.592 nan 8.270 nan 0.000 0.446 60 Q N 0.263 119.757 119.800 -0.509 0.000 2.084 60 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 60 Q C 2.015 177.747 176.000 -0.445 0.000 0.978 60 Q CA 1.513 57.148 55.803 -0.280 0.000 0.844 60 Q CB -0.182 28.524 28.738 -0.054 0.000 0.898 60 Q HN 0.414 nan 8.270 nan 0.000 0.426 61 L N 0.388 121.196 121.223 -0.692 0.000 2.013 61 L HA -0.255 4.086 4.340 0.002 0.000 0.212 61 L C 2.185 178.761 176.870 -0.490 0.000 1.073 61 L CA 1.419 55.862 54.840 -0.662 0.000 0.753 61 L CB -0.218 41.315 42.059 -0.877 0.000 0.890 61 L HN 0.331 nan 8.230 nan 0.000 0.432 62 L N -1.088 119.745 121.223 -0.651 0.000 2.023 62 L HA -0.218 4.123 4.340 0.002 0.000 0.205 62 L C 2.485 179.113 176.870 -0.404 0.000 1.073 62 L CA 0.746 55.185 54.840 -0.669 0.000 0.745 62 L CB -0.565 40.933 42.059 -0.935 0.000 0.900 62 L HN 0.253 nan 8.230 nan 0.000 0.435 63 L N -0.237 120.740 121.223 -0.410 0.000 2.131 63 L HA -0.154 4.187 4.340 0.002 0.000 0.210 63 L C 2.364 179.178 176.870 -0.094 0.000 1.092 63 L CA 2.034 56.728 54.840 -0.243 0.000 0.759 63 L CB -1.182 40.669 42.059 -0.346 0.000 0.903 63 L HN 0.427 nan 8.230 nan 0.000 0.435 64 T N -3.476 111.018 114.554 -0.100 0.000 3.186 64 T HA 0.524 4.875 4.350 0.002 0.000 0.257 64 T C 0.768 175.456 174.700 -0.021 0.000 1.029 64 T CA 0.048 62.127 62.100 -0.035 0.000 0.916 64 T CB -0.320 68.531 68.868 -0.027 0.000 1.041 64 T HN 0.171 nan 8.240 nan 0.000 0.562 65 A N 1.461 124.286 122.820 0.009 0.000 2.475 65 A HA 0.311 4.632 4.320 0.002 0.000 0.239 65 A C 0.393 177.994 177.584 0.029 0.000 1.087 65 A CA -0.348 51.719 52.037 0.051 0.000 0.779 65 A CB -0.435 18.683 19.000 0.196 0.000 1.036 65 A HN 0.591 nan 8.150 nan 0.000 0.506 66 D N -0.302 120.106 120.400 0.014 0.000 2.548 66 D HA -0.041 4.600 4.640 0.002 0.000 0.231 66 D C 0.573 176.871 176.300 -0.003 0.000 1.142 66 D CA 0.573 54.575 54.000 0.003 0.000 0.866 66 D CB 0.473 41.270 40.800 -0.004 0.000 1.190 66 D HN 0.439 nan 8.370 nan 0.000 0.469 67 D N 2.724 123.125 120.400 0.001 0.000 2.354 67 D HA -0.135 4.506 4.640 0.002 0.000 0.216 67 D C 1.537 177.832 176.300 -0.009 0.000 0.970 67 D CA 0.609 54.609 54.000 0.000 0.000 0.905 67 D CB 0.078 40.880 40.800 0.004 0.000 0.903 67 D HN 0.456 nan 8.370 nan 0.000 0.508 68 R N 0.164 120.653 120.500 -0.018 0.000 2.285 68 R HA -0.040 4.301 4.340 0.002 0.000 0.213 68 R C 2.065 178.338 176.300 -0.045 0.000 1.068 68 R CA 0.140 56.224 56.100 -0.026 0.000 1.004 68 R CB 0.061 30.344 30.300 -0.029 0.000 0.873 68 R HN 0.041 nan 8.270 nan 0.000 0.467 69 V N 0.799 120.677 119.914 -0.059 0.000 3.235 69 V HA -0.092 4.029 4.120 0.002 0.000 0.259 69 V C 0.957 177.031 176.094 -0.033 0.000 1.133 69 V CA 1.019 63.264 62.300 -0.092 0.000 1.128 69 V CB -0.169 31.556 31.823 -0.164 0.000 0.757 69 V HN 0.272 nan 8.190 nan 0.000 0.469 70 N N 1.586 120.280 118.700 -0.010 0.000 2.069 70 N HA -0.154 4.587 4.740 0.002 0.000 0.196 70 N C -0.788 174.727 175.510 0.008 0.000 1.024 70 N CA 2.442 55.496 53.050 0.006 0.000 0.869 70 N CB -1.699 36.792 38.487 0.007 0.000 1.035 70 N HN 0.445 nan 8.380 nan 0.000 0.434 71 P HA 0.056 nan 4.420 nan 0.000 0.226 71 P C 0.582 177.896 177.300 0.023 0.000 1.153 71 P CA 0.761 63.867 63.100 0.010 0.000 0.777 71 P CB 0.074 31.778 31.700 0.007 0.000 0.794 72 C N -1.765 117.553 119.300 0.029 0.000 2.551 72 C HA 0.180 4.641 4.460 0.002 0.000 0.277 72 C C 1.047 176.110 174.990 0.122 0.000 1.349 72 C CA -0.139 58.931 59.018 0.086 0.000 1.750 72 C CB -0.565 27.207 27.740 0.053 0.000 2.058 72 C HN 0.094 nan 8.230 nan 0.000 0.518 73 I N 2.184 122.793 120.570 0.064 0.000 2.328 73 I HA 0.281 4.452 4.170 0.002 0.000 0.287 73 I C 1.278 177.386 176.117 -0.014 0.000 1.012 73 I CA 0.228 61.554 61.300 0.044 0.000 1.195 73 I CB 0.397 38.454 38.000 0.094 0.000 1.350 73 I HN 0.260 nan 8.210 nan 0.000 0.464 74 G N 4.605 113.351 108.800 -0.090 0.000 2.662 74 G HA2 0.357 4.318 3.960 0.002 0.000 0.212 74 G HA3 0.357 4.318 3.960 0.002 0.000 0.212 74 G C 0.598 175.444 174.900 -0.090 0.000 1.141 74 G CA 0.257 45.296 45.100 -0.101 0.000 0.797 74 G HN 0.728 nan 8.290 nan 0.000 0.531 75 G N -1.228 107.524 108.800 -0.080 0.000 2.720 75 G HA2 0.479 4.440 3.960 0.002 0.000 0.295 75 G HA3 0.479 4.440 3.960 0.002 0.000 0.295 75 G C -2.060 172.928 174.900 0.147 0.000 1.437 75 G CA -0.380 44.747 45.100 0.044 0.000 0.886 75 G HN 0.340 nan 8.290 nan 0.000 0.509 76 V N 1.845 121.913 119.914 0.257 0.000 2.531 76 V HA 0.460 4.581 4.120 0.002 0.000 0.301 76 V C -0.147 175.998 176.094 0.086 0.000 1.034 76 V CA -0.616 61.762 62.300 0.130 0.000 0.865 76 V CB 1.581 33.412 31.823 0.013 0.000 0.995 76 V HN 0.672 nan 8.190 nan 0.000 0.424 77 I N 5.853 126.461 120.570 0.064 0.000 2.325 77 I HA 0.441 4.612 4.170 0.002 0.000 0.291 77 I C -0.344 175.715 176.117 -0.097 0.000 1.019 77 I CA -0.143 61.119 61.300 -0.064 0.000 1.302 77 I CB 0.957 38.984 38.000 0.045 0.000 1.401 77 I HN 0.351 nan 8.210 nan 0.000 0.485 78 L N 5.336 126.460 121.223 -0.166 0.000 2.313 78 L HA 0.540 4.881 4.340 0.002 0.000 0.268 78 L C -0.504 176.344 176.870 -0.038 0.000 1.010 78 L CA -0.804 53.969 54.840 -0.111 0.000 0.814 78 L CB 1.926 43.885 42.059 -0.168 0.000 1.304 78 L HN 0.389 nan 8.230 nan 0.000 0.441 79 F N -0.502 119.383 119.950 -0.109 0.000 2.378 79 F HA 0.253 4.781 4.527 0.002 0.000 0.325 79 F C 1.393 177.185 175.800 -0.013 0.000 1.097 79 F CA -0.129 57.845 58.000 -0.043 0.000 1.079 79 F CB 0.920 39.921 39.000 0.003 0.000 1.240 79 F HN 0.521 nan 8.300 nan 0.000 0.519 80 H N 1.655 120.203 119.070 -0.870 0.000 2.292 80 H HA -0.228 4.329 4.556 0.002 0.000 0.292 80 H C 2.143 177.410 175.328 -0.101 0.000 1.100 80 H CA 2.703 58.478 56.048 -0.453 0.000 1.238 80 H CB -0.110 29.359 29.762 -0.489 0.000 1.355 80 H HN 0.821 nan 8.280 nan 0.000 0.484 81 E N -0.949 119.254 120.200 0.005 0.000 2.033 81 E HA -0.224 4.127 4.350 0.002 0.000 0.199 81 E C 2.026 178.732 176.600 0.177 0.000 1.011 81 E CA 2.239 58.768 56.400 0.216 0.000 0.815 81 E CB -0.157 29.769 29.700 0.377 0.000 0.755 81 E HN 0.625 nan 8.360 nan 0.000 0.451 82 T N 1.684 116.350 114.554 0.186 0.000 2.803 82 T HA -0.185 4.166 4.350 0.002 0.000 0.269 82 T C 1.796 176.563 174.700 0.112 0.000 1.052 82 T CA 1.105 63.317 62.100 0.187 0.000 1.136 82 T CB -0.308 68.610 68.868 0.085 0.000 0.864 82 T HN 0.139 nan 8.240 nan 0.000 0.467 83 L N 0.292 121.436 121.223 -0.131 0.000 2.187 83 L HA -0.076 4.265 4.340 0.002 0.000 0.213 83 L C 1.212 177.754 176.870 -0.548 0.000 1.100 83 L CA 1.661 56.260 54.840 -0.401 0.000 0.765 83 L CB -0.571 41.069 42.059 -0.698 0.000 0.904 83 L HN 0.315 nan 8.230 nan 0.000 0.437 84 Y N -1.194 119.070 120.300 -0.059 0.000 2.555 84 Y HA 0.322 4.873 4.550 0.002 0.000 0.259 84 Y C 0.958 176.831 175.900 -0.045 0.000 1.179 84 Y CA -0.587 57.478 58.100 -0.058 0.000 1.230 84 Y CB -0.157 38.248 38.460 -0.091 0.000 1.146 84 Y HN 0.259 nan 8.280 nan 0.000 0.526 85 Q N 0.460 120.291 119.800 0.052 0.000 2.169 85 Q HA 0.473 4.814 4.340 0.002 0.000 0.234 85 Q C -0.511 175.188 176.000 -0.501 0.000 0.980 85 Q CA -0.784 54.964 55.803 -0.091 0.000 0.941 85 Q CB 1.606 30.398 28.738 0.090 0.000 1.199 85 Q HN 0.125 nan 8.270 nan 0.000 0.496 86 K N -0.218 119.798 120.400 -0.640 0.000 2.385 86 K HA 0.665 4.986 4.320 0.002 0.000 0.248 86 K C -1.053 175.023 176.600 -0.874 0.000 0.955 86 K CA -0.682 55.165 56.287 -0.734 0.000 0.816 86 K CB 1.984 34.295 32.500 -0.314 0.000 1.250 86 K HN 0.636 nan 8.250 nan 0.000 0.434 87 A N 0.639 123.064 122.820 -0.658 0.000 2.259 87 A HA 0.133 4.454 4.320 0.002 0.000 0.278 87 A C 0.400 177.924 177.584 -0.099 0.000 1.107 87 A CA -0.166 51.728 52.037 -0.239 0.000 0.828 87 A CB 0.104 19.107 19.000 0.005 0.000 1.111 87 A HN 0.820 nan 8.150 nan 0.000 0.498 88 D N -0.001 120.403 120.400 0.006 0.000 2.218 88 D HA -0.143 4.498 4.640 0.002 0.000 0.204 88 D C 1.056 177.360 176.300 0.007 0.000 0.976 88 D CA 1.853 55.870 54.000 0.028 0.000 0.853 88 D CB -0.305 40.542 40.800 0.078 0.000 0.939 88 D HN 0.749 nan 8.370 nan 0.000 0.481 89 D N -1.020 119.381 120.400 0.000 0.000 2.378 89 D HA 0.058 4.699 4.640 0.002 0.000 0.227 89 D C 1.547 177.836 176.300 -0.019 0.000 1.012 89 D CA 0.965 54.964 54.000 -0.002 0.000 0.905 89 D CB -0.122 40.680 40.800 0.004 0.000 0.895 89 D HN 0.209 nan 8.370 nan 0.000 0.532 90 G N -0.112 108.662 108.800 -0.042 0.000 2.299 90 G HA2 -0.338 3.623 3.960 0.002 0.000 0.237 90 G HA3 -0.338 3.623 3.960 0.002 0.000 0.237 90 G C 0.392 175.248 174.900 -0.073 0.000 1.027 90 G CA -0.045 45.024 45.100 -0.052 0.000 0.619 90 G HN 0.485 nan 8.290 nan 0.000 0.513 91 R N 2.169 122.627 120.500 -0.070 0.000 2.490 91 R HA 0.442 4.783 4.340 0.002 0.000 0.280 91 R C -2.232 173.988 176.300 -0.135 0.000 1.077 91 R CA -1.248 54.809 56.100 -0.071 0.000 1.065 91 R CB 0.591 30.871 30.300 -0.033 0.000 1.003 91 R HN 0.226 nan 8.270 nan 0.000 0.470 92 P HA -0.051 nan 4.420 nan 0.000 0.271 92 P C 0.176 177.416 177.300 -0.099 0.000 1.216 92 P CA -0.042 62.958 63.100 -0.167 0.000 0.776 92 P CB 0.435 32.082 31.700 -0.088 0.000 0.881 93 F N 2.967 122.874 119.950 -0.071 0.000 2.147 93 F HA -0.149 4.379 4.527 0.002 0.000 0.301 93 F C -0.417 175.327 175.800 -0.093 0.000 1.084 93 F CA 1.846 59.794 58.000 -0.087 0.000 1.268 93 F CB -2.915 36.022 39.000 -0.105 0.000 1.009 93 F HN 0.387 nan 8.300 nan 0.000 0.486 94 P HA -0.218 nan 4.420 nan 0.000 0.215 94 P C 1.690 178.997 177.300 0.012 0.000 1.153 94 P CA 1.787 64.885 63.100 -0.004 0.000 0.853 94 P CB -0.181 31.478 31.700 -0.067 0.000 0.788 95 Q N -0.245 119.562 119.800 0.011 0.000 2.167 95 Q HA -0.118 4.223 4.340 0.002 0.000 0.202 95 Q C 1.817 177.833 176.000 0.027 0.000 0.970 95 Q CA 1.350 57.160 55.803 0.012 0.000 0.855 95 Q CB -0.409 28.329 28.738 -0.000 0.000 0.911 95 Q HN 0.017 nan 8.270 nan 0.000 0.438 96 V N 1.010 120.955 119.914 0.052 0.000 2.261 96 V HA -0.292 3.829 4.120 0.002 0.000 0.246 96 V C 2.296 178.418 176.094 0.047 0.000 1.047 96 V CA 1.804 64.143 62.300 0.064 0.000 1.015 96 V CB -0.506 31.397 31.823 0.134 0.000 0.642 96 V HN 0.403 nan 8.190 nan 0.000 0.446 97 I N -0.308 120.289 120.570 0.044 0.000 2.163 97 I HA -0.306 3.865 4.170 0.002 0.000 0.243 97 I C 2.568 178.702 176.117 0.028 0.000 1.085 97 I CA 1.828 63.143 61.300 0.025 0.000 1.347 97 I CB -0.492 37.514 38.000 0.011 0.000 1.044 97 I HN 0.276 nan 8.210 nan 0.000 0.408 98 K N 0.677 121.093 120.400 0.027 0.000 2.097 98 K HA -0.151 4.170 4.320 0.002 0.000 0.206 98 K C 2.255 178.868 176.600 0.023 0.000 1.049 98 K CA 1.811 58.114 56.287 0.026 0.000 0.933 98 K CB -0.260 32.252 32.500 0.022 0.000 0.717 98 K HN 0.422 nan 8.250 nan 0.000 0.442 99 S N 1.251 116.964 115.700 0.022 0.000 2.442 99 S HA -0.112 4.359 4.470 0.002 0.000 0.236 99 S C 1.478 176.089 174.600 0.019 0.000 1.007 99 S CA 0.989 59.200 58.200 0.019 0.000 0.965 99 S CB -0.099 63.112 63.200 0.019 0.000 0.773 99 S HN 0.219 nan 8.310 nan 0.000 0.504 100 K N 0.721 121.134 120.400 0.022 0.000 2.417 100 K HA 0.327 4.648 4.320 0.002 0.000 0.196 100 K C 1.076 177.688 176.600 0.020 0.000 1.023 100 K CA 0.321 56.620 56.287 0.021 0.000 1.122 100 K CB 0.045 32.560 32.500 0.026 0.000 0.850 100 K HN 0.525 nan 8.250 nan 0.000 0.521 101 G N 0.946 109.757 108.800 0.020 0.000 2.141 101 G HA2 -0.224 3.737 3.960 0.002 0.000 0.242 101 G HA3 -0.224 3.737 3.960 0.002 0.000 0.242 101 G C 0.265 175.176 174.900 0.020 0.000 0.982 101 G CA -0.186 44.924 45.100 0.017 0.000 0.662 101 G HN 0.481 nan 8.290 nan 0.000 0.527 102 G N -1.075 107.742 108.800 0.028 0.000 2.410 102 G HA2 0.703 4.664 3.960 0.002 0.000 0.330 102 G HA3 0.703 4.664 3.960 0.002 0.000 0.330 102 G C -0.142 174.794 174.900 0.060 0.000 1.142 102 G CA -0.106 45.016 45.100 0.038 0.000 0.902 102 G HN 0.852 nan 8.290 nan 0.000 0.491 103 V N 0.696 120.667 119.914 0.095 0.000 2.617 103 V HA 0.332 4.453 4.120 0.002 0.000 0.298 103 V C 0.253 176.510 176.094 0.271 0.000 1.048 103 V CA -0.601 61.800 62.300 0.167 0.000 0.964 103 V CB 1.637 33.564 31.823 0.173 0.000 1.004 103 V HN 0.489 nan 8.190 nan 0.000 0.466 104 V N 3.218 123.222 119.914 0.149 0.000 2.465 104 V HA 0.731 4.852 4.120 0.002 0.000 0.279 104 V C 0.723 176.567 176.094 -0.416 0.000 1.045 104 V CA -0.043 62.232 62.300 -0.042 0.000 0.938 104 V CB 1.200 32.967 31.823 -0.095 0.000 0.986 104 V HN 1.015 nan 8.190 nan 0.000 0.467 105 G N 3.255 111.506 108.800 -0.915 0.000 2.473 105 G HA2 0.752 4.713 3.960 0.002 0.000 0.321 105 G HA3 0.752 4.713 3.960 0.002 0.000 0.321 105 G C -1.605 172.823 174.900 -0.786 0.000 1.200 105 G CA -0.581 43.458 45.100 -1.768 0.000 0.963 105 G HN 0.631 nan 8.290 nan 0.000 0.483 106 I N -0.201 120.000 120.570 -0.616 0.000 2.534 106 I HA 0.431 4.602 4.170 0.002 0.000 0.288 106 I C -0.216 175.745 176.117 -0.260 0.000 1.077 106 I CA -1.145 59.881 61.300 -0.457 0.000 1.051 106 I CB 2.011 39.583 38.000 -0.714 0.000 1.234 106 I HN 0.409 nan 8.210 nan 0.000 0.425 107 K N 6.166 126.473 120.400 -0.156 0.000 2.379 107 K HA 0.308 4.629 4.320 0.002 0.000 0.284 107 K C 0.371 176.956 176.600 -0.024 0.000 1.044 107 K CA 0.247 56.514 56.287 -0.033 0.000 0.974 107 K CB 0.825 33.358 32.500 0.056 0.000 0.962 107 K HN 0.651 nan 8.250 nan 0.000 0.474 108 V N 0.082 120.030 119.914 0.058 0.000 3.556 108 V HA 0.079 4.200 4.120 0.002 0.000 0.287 108 V C 0.217 176.336 176.094 0.042 0.000 1.422 108 V CA 0.043 62.431 62.300 0.147 0.000 1.038 108 V CB -0.473 31.558 31.823 0.346 0.000 0.850 108 V HN 0.833 nan 8.190 nan 0.000 0.437 109 D N 0.903 121.173 120.400 -0.217 0.000 2.360 109 D HA 0.198 4.840 4.640 0.002 0.000 0.242 109 D C 0.260 176.316 176.300 -0.407 0.000 1.184 109 D CA -0.265 53.293 54.000 -0.737 0.000 0.930 109 D CB 0.625 40.613 40.800 -1.353 0.000 1.161 109 D HN 0.242 nan 8.370 nan 0.000 0.447 110 K N 0.528 120.667 120.400 -0.435 0.000 2.861 110 K HA 0.432 4.753 4.320 0.002 0.000 0.210 110 K C 0.081 176.565 176.600 -0.194 0.000 1.112 110 K CA -0.319 55.843 56.287 -0.209 0.000 1.076 110 K CB 0.599 33.027 32.500 -0.120 0.000 0.853 110 K HN 0.748 nan 8.250 nan 0.000 0.463 111 G N 0.790 109.436 108.800 -0.258 0.000 2.746 111 G HA2 -0.230 3.731 3.960 0.002 0.000 0.685 111 G HA3 -0.230 3.731 3.960 0.002 0.000 0.685 111 G C -0.316 174.473 174.900 -0.184 0.000 1.350 111 G CA -0.550 44.437 45.100 -0.187 0.000 0.837 111 G HN 0.198 nan 8.290 nan 0.000 0.564 112 V N -1.652 118.188 119.914 -0.123 0.000 2.785 112 V HA 0.883 5.004 4.120 0.002 0.000 0.300 112 V C 0.941 177.004 176.094 -0.052 0.000 1.062 112 V CA 0.072 62.321 62.300 -0.084 0.000 1.029 112 V CB 1.213 33.000 31.823 -0.060 0.000 1.024 112 V HN 2.221 nan 8.190 nan 0.000 0.477 113 V N 0.067 119.964 119.914 -0.029 0.000 2.876 113 V HA 0.743 4.864 4.120 0.002 0.000 0.312 113 V C -2.705 173.388 176.094 -0.002 0.000 1.085 113 V CA -2.259 60.033 62.300 -0.013 0.000 0.945 113 V CB 1.814 33.634 31.823 -0.005 0.000 1.017 113 V HN 0.885 nan 8.190 nan 0.000 0.428 114 P HA 0.325 nan 4.420 nan 0.000 0.275 114 P C -0.781 176.525 177.300 0.011 0.000 1.227 114 P CA -0.140 62.963 63.100 0.005 0.000 0.781 114 P CB 1.221 32.924 31.700 0.004 0.000 0.906 115 L N 2.653 123.883 121.223 0.013 0.000 2.261 115 L HA 0.371 4.712 4.340 0.002 0.000 0.289 115 L C 1.065 177.944 176.870 0.015 0.000 1.059 115 L CA -0.775 54.074 54.840 0.016 0.000 0.816 115 L CB 0.749 42.819 42.059 0.018 0.000 1.191 115 L HN 0.429 nan 8.230 nan 0.000 0.431 116 A N 2.663 125.491 122.820 0.014 0.000 2.520 116 A HA 0.434 4.755 4.320 0.002 0.000 0.235 116 A C 1.293 178.885 177.584 0.013 0.000 1.065 116 A CA 0.648 52.692 52.037 0.012 0.000 0.764 116 A CB 0.051 19.058 19.000 0.011 0.000 1.002 116 A HN 1.122 nan 8.150 nan 0.000 0.502 117 G N 0.719 109.526 108.800 0.012 0.000 2.143 117 G HA2 -0.094 3.867 3.960 0.002 0.000 0.249 117 G HA3 -0.094 3.867 3.960 0.002 0.000 0.249 117 G C 0.420 175.329 174.900 0.015 0.000 0.981 117 G CA 1.262 46.369 45.100 0.011 0.000 0.665 117 G HN 2.340 nan 8.290 nan 0.000 0.528 118 T N -2.931 111.635 114.554 0.019 0.000 2.930 118 T HA 0.560 4.911 4.350 0.002 0.000 0.290 118 T C 0.062 174.782 174.700 0.033 0.000 1.052 118 T CA -0.131 61.984 62.100 0.026 0.000 1.017 118 T CB 1.869 70.751 68.868 0.024 0.000 1.137 118 T HN 0.267 nan 8.240 nan 0.000 0.511 119 N N 0.269 118.997 118.700 0.047 0.000 3.050 119 N HA 0.306 5.048 4.740 0.002 0.000 0.289 119 N C 1.235 176.763 175.510 0.030 0.000 1.209 119 N CA 0.374 53.454 53.050 0.049 0.000 1.154 119 N CB -0.894 37.641 38.487 0.079 0.000 1.444 119 N HN 1.163 nan 8.380 nan 0.000 0.529 120 G N 1.354 110.167 108.800 0.022 0.000 2.179 120 G HA2 -0.284 3.677 3.960 0.002 0.000 0.257 120 G HA3 -0.284 3.677 3.960 0.002 0.000 0.257 120 G C -0.102 174.805 174.900 0.011 0.000 1.010 120 G CA 0.139 45.248 45.100 0.014 0.000 0.736 120 G HN 0.612 nan 8.290 nan 0.000 0.513 121 E N -0.009 120.200 120.200 0.014 0.000 2.342 121 E HA 0.620 4.971 4.350 0.002 0.000 0.257 121 E C 0.800 177.406 176.600 0.010 0.000 1.150 121 E CA 0.322 56.729 56.400 0.012 0.000 0.926 121 E CB 0.855 30.565 29.700 0.016 0.000 1.074 121 E HN 0.496 nan 8.360 nan 0.000 0.449 122 T N -2.297 112.262 114.554 0.009 0.000 2.812 122 T HA 0.545 4.896 4.350 0.002 0.000 0.294 122 T C -0.346 174.365 174.700 0.018 0.000 1.159 122 T CA -0.810 61.295 62.100 0.009 0.000 1.008 122 T CB 1.960 70.827 68.868 -0.002 0.000 1.289 122 T HN 0.406 nan 8.240 nan 0.000 0.514 123 T N -0.627 113.941 114.554 0.024 0.000 2.716 123 T HA 0.730 5.081 4.350 0.002 0.000 0.286 123 T C -1.198 173.529 174.700 0.044 0.000 1.052 123 T CA -0.429 61.701 62.100 0.050 0.000 1.024 123 T CB 1.699 70.605 68.868 0.063 0.000 1.349 123 T HN 0.895 nan 8.240 nan 0.000 0.525 124 T N 2.004 116.620 114.554 0.104 0.000 2.863 124 T HA 0.577 4.928 4.350 0.002 0.000 0.285 124 T C -0.700 174.056 174.700 0.093 0.000 1.009 124 T CA -0.751 61.353 62.100 0.006 0.000 0.989 124 T CB 1.604 70.396 68.868 -0.127 0.000 1.004 124 T HN 0.731 nan 8.240 nan 0.000 0.455 125 Q N 0.604 120.349 119.800 -0.092 0.000 2.252 125 Q HA 0.770 5.111 4.340 0.002 0.000 0.256 125 Q C 0.498 176.394 176.000 -0.174 0.000 1.020 125 Q CA -1.044 54.761 55.803 0.004 0.000 0.913 125 Q CB 1.368 30.103 28.738 -0.005 0.000 1.286 125 Q HN 0.886 nan 8.270 nan 0.000 0.480 126 G N -0.388 108.464 108.800 0.087 0.000 2.200 126 G HA2 -0.158 3.803 3.960 0.002 0.000 0.145 126 G HA3 -0.158 3.803 3.960 0.002 0.000 0.145 126 G C 0.310 175.453 174.900 0.405 0.000 1.021 126 G CA 0.017 45.178 45.100 0.102 0.000 0.720 126 G HN 0.485 nan 8.290 nan 0.000 0.494 127 L N 0.535 122.010 121.223 0.420 0.000 2.240 127 L HA 0.193 4.535 4.340 0.002 0.000 0.211 127 L C 0.551 177.522 176.870 0.168 0.000 1.106 127 L CA 0.192 55.205 54.840 0.288 0.000 0.793 127 L CB -0.252 41.917 42.059 0.184 0.000 0.927 127 L HN 0.056 nan 8.230 nan 0.000 0.446 128 D N 1.427 121.906 120.400 0.132 0.000 2.472 128 D HA 0.175 4.816 4.640 0.002 0.000 0.248 128 D C 1.261 177.600 176.300 0.066 0.000 1.174 128 D CA 1.158 55.206 54.000 0.080 0.000 0.883 128 D CB 0.780 41.615 40.800 0.058 0.000 1.149 128 D HN 0.291 nan 8.370 nan 0.000 0.488 129 G N 2.171 110.999 108.800 0.047 0.000 2.187 129 G HA2 -0.345 3.616 3.960 0.002 0.000 0.261 129 G HA3 -0.345 3.616 3.960 0.002 0.000 0.261 129 G C 1.007 175.931 174.900 0.040 0.000 1.000 129 G CA 0.559 45.676 45.100 0.029 0.000 0.718 129 G HN 0.514 nan 8.290 nan 0.000 0.519 130 L N 0.853 122.125 121.223 0.080 0.000 2.131 130 L HA 0.125 4.466 4.340 0.002 0.000 0.210 130 L C 2.699 179.616 176.870 0.079 0.000 1.092 130 L CA 2.966 57.876 54.840 0.117 0.000 0.759 130 L CB -0.718 41.453 42.059 0.186 0.000 0.903 130 L HN 0.353 nan 8.230 nan 0.000 0.435 131 S N -0.699 115.031 115.700 0.050 0.000 2.348 131 S HA -0.212 4.259 4.470 0.002 0.000 0.221 131 S C 1.849 176.455 174.600 0.010 0.000 1.033 131 S CA 1.548 59.766 58.200 0.030 0.000 1.010 131 S CB -0.207 63.005 63.200 0.019 0.000 0.891 131 S HN 0.589 nan 8.310 nan 0.000 0.442 132 E N 0.977 121.174 120.200 -0.007 0.000 2.085 132 E HA -0.085 4.267 4.350 0.002 0.000 0.194 132 E C 2.336 178.887 176.600 -0.082 0.000 0.994 132 E CA 1.163 57.542 56.400 -0.034 0.000 0.801 132 E CB -0.197 29.481 29.700 -0.036 0.000 0.743 132 E HN 0.466 nan 8.360 nan 0.000 0.453 133 R N -0.367 120.074 120.500 -0.100 0.000 2.081 133 R HA -0.066 4.275 4.340 0.002 0.000 0.235 133 R C 2.418 178.551 176.300 -0.279 0.000 1.131 133 R CA 1.386 57.324 56.100 -0.269 0.000 0.960 133 R CB -0.664 29.536 30.300 -0.166 0.000 0.856 133 R HN 0.250 nan 8.270 nan 0.000 0.436 134 C N 0.170 119.469 119.300 -0.002 0.000 2.429 134 C HA -0.072 4.389 4.460 0.002 0.000 0.277 134 C C 2.936 177.967 174.990 0.069 0.000 1.262 134 C CA 0.803 59.895 59.018 0.124 0.000 1.733 134 C CB -0.926 26.886 27.740 0.120 0.000 2.010 134 C HN 0.605 nan 8.230 nan 0.000 0.483 135 A N -0.259 122.567 122.820 0.011 0.000 1.933 135 A HA -0.243 4.078 4.320 0.002 0.000 0.218 135 A C 2.061 179.648 177.584 0.006 0.000 1.175 135 A CA 2.150 54.194 52.037 0.011 0.000 0.628 135 A CB -0.603 18.395 19.000 -0.004 0.000 0.814 135 A HN 0.595 nan 8.150 nan 0.000 0.444 136 Q N -1.309 118.459 119.800 -0.052 0.000 2.083 136 Q HA -0.125 4.216 4.340 0.002 0.000 0.198 136 Q C 1.704 177.737 176.000 0.056 0.000 0.969 136 Q CA 1.771 57.547 55.803 -0.044 0.000 0.838 136 Q CB -0.543 28.111 28.738 -0.139 0.000 0.900 136 Q HN 0.667 nan 8.270 nan 0.000 0.436 137 Y N 0.403 120.751 120.300 0.080 0.000 2.224 137 Y HA -0.129 4.422 4.550 0.002 0.000 0.289 137 Y C 2.167 178.070 175.900 0.006 0.000 1.146 137 Y CA 1.420 59.544 58.100 0.042 0.000 1.182 137 Y CB -0.594 37.881 38.460 0.025 0.000 0.983 137 Y HN 0.126 nan 8.280 nan 0.000 0.524 138 K N 1.044 121.546 120.400 0.171 0.000 2.002 138 K HA -0.164 4.157 4.320 0.002 0.000 0.209 138 K C 1.825 178.469 176.600 0.074 0.000 1.048 138 K CA 1.758 58.104 56.287 0.098 0.000 0.930 138 K CB -0.231 32.314 32.500 0.075 0.000 0.714 138 K HN 0.158 nan 8.250 nan 0.000 0.438 139 K N 0.230 120.672 120.400 0.071 0.000 2.152 139 K HA -0.121 4.200 4.320 0.002 0.000 0.206 139 K C 0.653 177.292 176.600 0.064 0.000 1.048 139 K CA 1.438 57.760 56.287 0.057 0.000 0.933 139 K CB -0.080 32.450 32.500 0.051 0.000 0.721 139 K HN 0.249 nan 8.250 nan 0.000 0.447 140 D N -0.584 119.869 120.400 0.089 0.000 2.336 140 D HA 0.076 4.717 4.640 0.002 0.000 0.228 140 D C 0.869 177.165 176.300 -0.007 0.000 1.120 140 D CA 0.500 54.538 54.000 0.064 0.000 0.839 140 D CB 0.713 41.587 40.800 0.122 0.000 0.932 140 D HN 0.407 nan 8.370 nan 0.000 0.509 141 G N 0.188 108.993 108.800 0.009 0.000 2.176 141 G HA2 -0.182 3.779 3.960 0.002 0.000 0.232 141 G HA3 -0.182 3.779 3.960 0.002 0.000 0.232 141 G C 0.504 175.388 174.900 -0.026 0.000 0.986 141 G CA -0.017 45.076 45.100 -0.012 0.000 0.643 141 G HN 0.581 nan 8.290 nan 0.000 0.522 142 A N 0.044 122.847 122.820 -0.028 0.000 2.331 142 A HA 0.663 4.984 4.320 0.002 0.000 0.283 142 A C 0.718 178.302 177.584 0.000 0.000 1.142 142 A CA 0.428 52.422 52.037 -0.072 0.000 0.812 142 A CB 0.566 19.491 19.000 -0.126 0.000 1.074 142 A HN 0.118 nan 8.150 nan 0.000 0.497 143 D N 0.337 120.753 120.400 0.027 0.000 2.479 143 D HA 0.203 4.844 4.640 0.002 0.000 0.216 143 D C -0.376 176.055 176.300 0.219 0.000 1.110 143 D CA 0.816 54.890 54.000 0.123 0.000 0.841 143 D CB 0.441 41.332 40.800 0.151 0.000 1.040 143 D HN 0.548 nan 8.370 nan 0.000 0.505 144 F N 0.160 120.117 119.950 0.012 0.000 2.643 144 F HA 0.809 5.337 4.527 0.002 0.000 0.314 144 F C -1.223 174.601 175.800 0.041 0.000 1.096 144 F CA -1.614 56.399 58.000 0.021 0.000 0.953 144 F CB 1.180 40.184 39.000 0.006 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.617 124.563 122.820 0.210 0.000 2.435 145 A HA 0.827 5.148 4.320 0.002 0.000 0.296 145 A C -1.553 176.234 177.584 0.337 0.000 1.147 145 A CA -1.022 51.114 52.037 0.166 0.000 0.775 145 A CB 1.967 21.145 19.000 0.297 0.000 1.340 145 A HN 0.975 nan 8.150 nan 0.000 0.427 146 K N 0.632 121.187 120.400 0.258 0.000 2.482 146 K HA 0.443 4.765 4.320 0.002 0.000 0.251 146 K C -2.101 174.558 176.600 0.098 0.000 0.936 146 K CA -0.397 56.020 56.287 0.217 0.000 0.791 146 K CB 1.653 34.229 32.500 0.128 0.000 1.213 146 K HN 0.752 nan 8.250 nan 0.000 0.428 147 W N 6.324 127.440 121.300 -0.307 0.000 2.830 147 W HA 0.387 5.048 4.660 0.002 0.000 0.335 147 W C -1.767 174.567 176.519 -0.308 0.000 1.043 147 W CA -0.649 56.368 57.345 -0.547 0.000 1.239 147 W CB 1.459 30.012 29.460 -1.511 0.000 1.378 147 W HN 0.672 nan 8.180 nan 0.000 0.456 148 R N 5.407 125.787 120.500 -0.201 0.000 2.343 148 R HA 0.596 4.937 4.340 0.002 0.000 0.320 148 R C -1.199 175.058 176.300 -0.072 0.000 0.956 148 R CA -0.089 55.970 56.100 -0.069 0.000 0.836 148 R CB 0.963 31.216 30.300 -0.080 0.000 1.151 148 R HN 0.462 nan 8.270 nan 0.000 0.450 149 C N 3.633 122.969 119.300 0.060 0.000 2.391 149 C HA 0.612 5.073 4.460 0.002 0.000 0.339 149 C C -0.334 174.667 174.990 0.018 0.000 1.205 149 C CA -0.580 58.475 59.018 0.061 0.000 1.937 149 C CB 1.551 29.360 27.740 0.116 0.000 2.341 149 C HN 0.540 nan 8.230 nan 0.000 0.516 150 V N 4.038 123.956 119.914 0.005 0.000 2.487 150 V HA 0.557 4.678 4.120 0.002 0.000 0.298 150 V C -0.431 175.663 176.094 -0.001 0.000 1.028 150 V CA -0.283 62.016 62.300 -0.002 0.000 0.860 150 V CB 1.428 33.244 31.823 -0.012 0.000 0.991 150 V HN 0.680 nan 8.190 nan 0.000 0.427 151 L N 4.675 125.894 121.223 -0.006 0.000 2.354 151 L HA 0.677 5.018 4.340 0.002 0.000 0.269 151 L C -0.336 176.520 176.870 -0.023 0.000 1.005 151 L CA -0.698 54.135 54.840 -0.012 0.000 0.819 151 L CB 2.342 44.391 42.059 -0.016 0.000 1.311 151 L HN 0.507 nan 8.230 nan 0.000 0.423 152 K N 2.969 123.353 120.400 -0.028 0.000 2.316 152 K HA 0.609 4.930 4.320 0.002 0.000 0.251 152 K C -1.138 175.419 176.600 -0.072 0.000 0.934 152 K CA -0.648 55.614 56.287 -0.041 0.000 0.802 152 K CB 2.785 35.272 32.500 -0.022 0.000 1.171 152 K HN 0.424 nan 8.250 nan 0.000 0.426 153 I N 2.268 122.758 120.570 -0.133 0.000 2.325 153 I HA 0.327 4.498 4.170 0.002 0.000 0.291 153 I C 0.547 176.585 176.117 -0.133 0.000 1.019 153 I CA 0.049 61.221 61.300 -0.214 0.000 1.302 153 I CB 1.244 38.904 38.000 -0.568 0.000 1.401 153 I HN 0.803 nan 8.210 nan 0.000 0.485 154 G N 4.295 113.039 108.800 -0.092 0.000 2.815 154 G HA2 0.236 4.197 3.960 0.002 0.000 0.305 154 G HA3 0.236 4.197 3.960 0.002 0.000 0.305 154 G C 0.374 175.210 174.900 -0.108 0.000 1.277 154 G CA -0.290 44.765 45.100 -0.076 0.000 0.795 154 G HN 0.607 nan 8.290 nan 0.000 0.528 155 E N -0.729 119.354 120.200 -0.195 0.000 2.085 155 E HA -0.184 4.167 4.350 0.002 0.000 0.194 155 E C 0.570 176.950 176.600 -0.367 0.000 0.994 155 E CA 1.527 57.712 56.400 -0.358 0.000 0.801 155 E CB -0.183 29.156 29.700 -0.601 0.000 0.743 155 E HN 0.432 nan 8.360 nan 0.000 0.453 156 H N 0.443 119.514 119.070 0.002 0.000 2.767 156 H HA 0.266 4.823 4.556 0.002 0.000 0.260 156 H C -0.059 175.271 175.328 0.004 0.000 1.172 156 H CA 0.535 56.586 56.048 0.005 0.000 1.048 156 H CB 0.687 30.453 29.762 0.006 0.000 1.697 156 H HN 0.218 nan 8.280 nan 0.000 0.606 157 T N -0.971 113.616 114.554 0.054 0.000 2.907 157 T HA 0.452 4.803 4.350 0.002 0.000 0.292 157 T C -3.125 171.575 174.700 -0.000 0.000 1.043 157 T CA -2.291 59.827 62.100 0.030 0.000 1.003 157 T CB 3.314 72.189 68.868 0.011 0.000 1.084 157 T HN -0.160 nan 8.240 nan 0.000 0.483 158 P HA 0.239 nan 4.420 nan 0.000 0.276 158 P C 0.098 177.415 177.300 0.029 0.000 1.230 158 P CA -0.251 62.854 63.100 0.009 0.000 0.776 158 P CB 0.884 32.580 31.700 -0.006 0.000 0.888 159 S N 1.866 117.586 115.700 0.032 0.000 2.614 159 S HA 0.377 4.848 4.470 0.002 0.000 0.265 159 S C 1.626 176.240 174.600 0.024 0.000 1.303 159 S CA -0.055 58.167 58.200 0.036 0.000 1.000 159 S CB 0.595 63.816 63.200 0.036 0.000 0.935 159 S HN 0.513 nan 8.310 nan 0.000 0.551 160 A N 0.908 123.742 122.820 0.023 0.000 1.908 160 A HA -0.081 4.240 4.320 0.002 0.000 0.218 160 A C 2.058 179.650 177.584 0.012 0.000 1.181 160 A CA 1.795 53.842 52.037 0.016 0.000 0.627 160 A CB -1.144 17.866 19.000 0.016 0.000 0.818 160 A HN 0.991 nan 8.150 nan 0.000 0.445 161 L N -0.263 120.968 121.223 0.014 0.000 2.017 161 L HA -0.066 4.275 4.340 0.002 0.000 0.208 161 L C 2.657 179.536 176.870 0.013 0.000 1.073 161 L CA 2.406 57.254 54.840 0.013 0.000 0.745 161 L CB -0.882 41.185 42.059 0.014 0.000 0.894 161 L HN 0.335 nan 8.230 nan 0.000 0.432 162 A N -0.230 122.599 122.820 0.014 0.000 1.902 162 A HA -0.185 4.136 4.320 0.002 0.000 0.217 162 A C 2.273 179.862 177.584 0.007 0.000 1.181 162 A CA 2.186 54.231 52.037 0.013 0.000 0.623 162 A CB -0.925 18.083 19.000 0.013 0.000 0.818 162 A HN 0.556 nan 8.150 nan 0.000 0.443 163 I N -1.018 119.553 120.570 0.003 0.000 2.202 163 I HA -0.251 3.920 4.170 0.002 0.000 0.242 163 I C 2.760 178.871 176.117 -0.010 0.000 1.091 163 I CA 1.572 62.867 61.300 -0.007 0.000 1.368 163 I CB -0.338 37.655 38.000 -0.011 0.000 1.058 163 I HN 0.394 nan 8.210 nan 0.000 0.410 164 M N 0.953 120.552 119.600 -0.003 0.000 2.086 164 M HA -0.225 4.256 4.480 0.002 0.000 0.261 164 M C 2.227 178.527 176.300 -0.000 0.000 1.067 164 M CA 2.091 57.390 55.300 -0.001 0.000 1.116 164 M CB -0.663 31.941 32.600 0.006 0.000 1.348 164 M HN 0.155 nan 8.290 nan 0.000 0.407 165 E N 0.884 121.088 120.200 0.008 0.000 2.051 165 E HA -0.168 4.183 4.350 0.002 0.000 0.192 165 E C 1.643 178.250 176.600 0.012 0.000 0.991 165 E CA 1.930 58.339 56.400 0.015 0.000 0.799 165 E CB -0.548 29.167 29.700 0.024 0.000 0.748 165 E HN 0.565 nan 8.360 nan 0.000 0.449 166 N N 0.009 118.717 118.700 0.013 0.000 2.188 166 N HA -0.116 4.625 4.740 0.002 0.000 0.184 166 N C 1.656 177.151 175.510 -0.024 0.000 1.018 166 N CA 1.321 54.383 53.050 0.022 0.000 0.858 166 N CB -0.218 38.284 38.487 0.025 0.000 0.989 166 N HN 0.317 nan 8.380 nan 0.000 0.426 167 A N 1.310 124.101 122.820 -0.047 0.000 1.898 167 A HA -0.158 4.163 4.320 0.002 0.000 0.216 167 A C 2.113 179.617 177.584 -0.134 0.000 1.181 167 A CA 1.547 53.528 52.037 -0.093 0.000 0.620 167 A CB -0.704 18.251 19.000 -0.075 0.000 0.819 167 A HN 0.300 nan 8.150 nan 0.000 0.442 168 N N -0.455 118.189 118.700 -0.094 0.000 2.142 168 N HA -0.118 4.623 4.740 0.002 0.000 0.186 168 N C 1.517 176.887 175.510 -0.233 0.000 1.023 168 N CA 1.501 54.475 53.050 -0.127 0.000 0.852 168 N CB -0.267 38.217 38.487 -0.005 0.000 0.998 168 N HN 0.138 nan 8.380 nan 0.000 0.424 169 V N 0.326 120.152 119.914 -0.147 0.000 2.515 169 V HA -0.068 4.053 4.120 0.002 0.000 0.250 169 V C 2.023 177.865 176.094 -0.419 0.000 1.058 169 V CA 1.146 63.333 62.300 -0.189 0.000 1.064 169 V CB -0.331 31.505 31.823 0.022 0.000 0.675 169 V HN 0.355 nan 8.190 nan 0.000 0.461 170 L N -0.147 120.874 121.223 -0.337 0.000 2.083 170 L HA -0.112 4.229 4.340 0.002 0.000 0.209 170 L C 2.702 179.392 176.870 -0.301 0.000 1.083 170 L CA 1.607 56.233 54.840 -0.357 0.000 0.752 170 L CB -0.714 41.231 42.059 -0.190 0.000 0.899 170 L HN 0.421 nan 8.230 nan 0.000 0.433 171 A N -0.499 122.085 122.820 -0.394 0.000 1.930 171 A HA -0.153 4.168 4.320 0.002 0.000 0.217 171 A C 2.360 179.629 177.584 -0.525 0.000 1.175 171 A CA 1.023 52.762 52.037 -0.496 0.000 0.627 171 A CB -0.327 18.224 19.000 -0.750 0.000 0.815 171 A HN 0.212 nan 8.150 nan 0.000 0.443 172 R N -1.209 118.966 120.500 -0.542 0.000 2.073 172 R HA -0.168 4.173 4.340 0.002 0.000 0.234 172 R C 2.114 178.259 176.300 -0.258 0.000 1.134 172 R CA 1.879 57.792 56.100 -0.311 0.000 0.952 172 R CB -1.235 28.936 30.300 -0.216 0.000 0.850 172 R HN 0.788 nan 8.270 nan 0.000 0.433 173 Y N 1.030 121.005 120.300 -0.543 0.000 2.128 173 Y HA -0.196 4.355 4.550 0.002 0.000 0.284 173 Y C 2.162 177.891 175.900 -0.286 0.000 1.154 173 Y CA 1.519 59.290 58.100 -0.548 0.000 1.149 173 Y CB -0.581 37.194 38.460 -1.141 0.000 0.976 173 Y HN 0.050 nan 8.280 nan 0.000 0.505 174 A N -0.303 122.109 122.820 -0.679 0.000 1.902 174 A HA -0.206 4.115 4.320 0.002 0.000 0.217 174 A C 2.539 179.917 177.584 -0.343 0.000 1.181 174 A CA 2.010 53.665 52.037 -0.637 0.000 0.623 174 A CB -1.508 17.282 19.000 -0.350 0.000 0.818 174 A HN 0.575 nan 8.150 nan 0.000 0.443 175 S N -0.393 115.175 115.700 -0.220 0.000 2.356 175 S HA -0.135 4.336 4.470 0.002 0.000 0.223 175 S C 1.915 176.466 174.600 -0.082 0.000 1.032 175 S CA 1.520 59.667 58.200 -0.089 0.000 1.005 175 S CB -0.523 62.669 63.200 -0.013 0.000 0.867 175 S HN 0.490 nan 8.310 nan 0.000 0.449 176 I N 0.900 121.405 120.570 -0.107 0.000 2.179 176 I HA -0.216 3.955 4.170 0.002 0.000 0.242 176 I C 2.574 178.653 176.117 -0.064 0.000 1.088 176 I CA 0.966 62.231 61.300 -0.058 0.000 1.357 176 I CB -0.622 37.362 38.000 -0.026 0.000 1.051 176 I HN 0.424 nan 8.210 nan 0.000 0.409 177 C N 0.444 119.656 119.300 -0.148 0.000 2.413 177 C HA -0.187 4.274 4.460 0.002 0.000 0.276 177 C C 2.838 177.794 174.990 -0.057 0.000 1.236 177 C CA 0.886 59.837 59.018 -0.111 0.000 1.735 177 C CB -1.163 26.427 27.740 -0.250 0.000 2.031 177 C HN 0.523 nan 8.230 nan 0.000 0.474 178 Q N -0.134 119.624 119.800 -0.070 0.000 2.226 178 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 178 Q C 2.218 178.215 176.000 -0.004 0.000 0.975 178 Q CA 0.969 56.764 55.803 -0.014 0.000 0.866 178 Q CB -0.260 28.484 28.738 0.010 0.000 0.915 178 Q HN 0.668 nan 8.270 nan 0.000 0.440 179 Q N 0.192 119.986 119.800 -0.011 0.000 2.364 179 Q HA -0.020 4.321 4.340 0.002 0.000 0.207 179 Q C 0.746 176.748 176.000 0.003 0.000 0.970 179 Q CA 0.796 56.597 55.803 -0.003 0.000 0.888 179 Q CB 0.145 28.883 28.738 -0.001 0.000 0.951 179 Q HN 0.417 nan 8.270 nan 0.000 0.469 180 N N -0.804 117.902 118.700 0.009 0.000 2.234 180 N HA 0.116 4.857 4.740 0.002 0.000 0.227 180 N C 0.352 175.881 175.510 0.031 0.000 1.151 180 N CA 0.591 53.653 53.050 0.021 0.000 0.865 180 N CB 1.419 39.925 38.487 0.031 0.000 1.066 180 N HN 0.244 nan 8.380 nan 0.000 0.515 181 G N 1.224 110.040 108.800 0.027 0.000 2.153 181 G HA2 -0.233 3.728 3.960 0.002 0.000 0.252 181 G HA3 -0.233 3.728 3.960 0.002 0.000 0.252 181 G C -0.079 174.855 174.900 0.056 0.000 0.994 181 G CA -0.109 45.014 45.100 0.038 0.000 0.698 181 G HN 0.250 nan 8.290 nan 0.000 0.521 182 I N 1.050 121.652 120.570 0.053 0.000 2.339 182 I HA 0.333 4.504 4.170 0.002 0.000 0.290 182 I C 0.858 177.015 176.117 0.067 0.000 0.994 182 I CA -1.141 60.204 61.300 0.074 0.000 1.191 182 I CB 1.466 39.512 38.000 0.077 0.000 1.343 182 I HN -0.139 nan 8.210 nan 0.000 0.458 183 V N 9.656 129.640 119.914 0.117 0.000 2.479 183 V HA 0.162 4.283 4.120 0.002 0.000 0.281 183 V C -1.889 174.270 176.094 0.108 0.000 1.031 183 V CA -0.975 61.384 62.300 0.098 0.000 1.038 183 V CB 0.872 32.755 31.823 0.100 0.000 0.981 183 V HN 0.580 nan 8.190 nan 0.000 0.478 184 P HA 0.414 nan 4.420 nan 0.000 0.296 184 P C -0.722 176.645 177.300 0.111 0.000 1.306 184 P CA -0.420 62.670 63.100 -0.017 0.000 0.818 184 P CB 1.384 32.823 31.700 -0.436 0.000 0.969 185 I N 3.736 124.473 120.570 0.278 0.000 2.304 185 I HA 0.168 4.339 4.170 0.002 0.000 0.291 185 I C 0.333 176.603 176.117 0.255 0.000 1.018 185 I CA -0.950 60.463 61.300 0.189 0.000 1.260 185 I CB 1.521 39.630 38.000 0.182 0.000 1.390 185 I HN 0.016 nan 8.210 nan 0.000 0.475 186 V N 6.767 126.763 119.914 0.137 0.000 2.408 186 V HA 0.129 4.250 4.120 0.002 0.000 0.267 186 V C 0.389 176.509 176.094 0.044 0.000 1.047 186 V CA -0.261 62.103 62.300 0.108 0.000 0.937 186 V CB 1.012 32.818 31.823 -0.029 0.000 0.999 186 V HN 0.715 nan 8.190 nan 0.000 0.472 187 E N 7.990 128.231 120.200 0.068 0.000 2.346 187 E HA 0.341 4.692 4.350 0.002 0.000 0.239 187 E C -2.574 174.049 176.600 0.039 0.000 0.943 187 E CA -1.871 54.556 56.400 0.045 0.000 0.751 187 E CB 1.716 31.452 29.700 0.060 0.000 1.241 187 E HN 0.471 nan 8.360 nan 0.000 0.423 188 P HA 0.167 nan 4.420 nan 0.000 0.219 188 P C -0.805 176.498 177.300 0.006 0.000 1.847 188 P CA -0.322 62.778 63.100 0.000 0.000 1.110 188 P CB 0.115 31.794 31.700 -0.036 0.000 1.839 189 E N 3.444 123.654 120.200 0.017 0.000 2.257 189 E HA 0.196 4.547 4.350 0.002 0.000 0.278 189 E C -0.654 175.951 176.600 0.007 0.000 1.049 189 E CA -0.492 55.920 56.400 0.020 0.000 0.876 189 E CB 0.332 30.049 29.700 0.027 0.000 1.035 189 E HN 0.351 nan 8.360 nan 0.000 0.419 190 I N 6.438 127.010 120.570 0.003 0.000 2.297 190 I HA 0.140 4.311 4.170 0.002 0.000 0.291 190 I C 0.142 176.249 176.117 -0.017 0.000 1.033 190 I CA -0.633 60.657 61.300 -0.017 0.000 1.253 190 I CB 0.725 38.708 38.000 -0.028 0.000 1.396 190 I HN 0.501 nan 8.210 nan 0.000 0.476 191 L N 8.685 129.896 121.223 -0.019 0.000 2.483 191 L HA 0.105 4.446 4.340 0.002 0.000 0.276 191 L C -1.112 175.744 176.870 -0.023 0.000 1.213 191 L CA -0.937 53.895 54.840 -0.013 0.000 0.843 191 L CB 0.260 42.318 42.059 -0.001 0.000 1.107 191 L HN 0.463 nan 8.230 nan 0.000 0.487 192 P HA 0.049 nan 4.420 nan 0.000 0.255 192 P C -0.364 176.850 177.300 -0.143 0.000 1.248 192 P CA -0.149 62.842 63.100 -0.183 0.000 0.807 192 P CB 0.138 31.505 31.700 -0.555 0.000 1.150 193 D N 0.970 121.367 120.400 -0.005 0.000 2.488 193 D HA 0.376 5.017 4.640 0.002 0.000 0.238 193 D C 1.321 177.688 176.300 0.112 0.000 1.138 193 D CA 1.757 55.785 54.000 0.045 0.000 0.873 193 D CB 0.019 40.848 40.800 0.048 0.000 1.183 193 D HN 0.242 nan 8.370 nan 0.000 0.458 194 G N 1.741 110.553 108.800 0.020 0.000 2.423 194 G HA2 0.024 3.986 3.960 0.002 0.000 0.684 194 G HA3 0.024 3.986 3.960 0.002 0.000 0.684 194 G C -0.580 174.237 174.900 -0.139 0.000 1.309 194 G CA -0.219 44.909 45.100 0.047 0.000 0.950 194 G HN 0.548 nan 8.290 nan 0.000 0.587 195 D N -0.785 119.565 120.400 -0.083 0.000 2.501 195 D HA 0.095 4.736 4.640 0.002 0.000 0.226 195 D C 0.912 177.124 176.300 -0.148 0.000 1.198 195 D CA 0.115 54.021 54.000 -0.157 0.000 0.830 195 D CB -0.669 40.087 40.800 -0.073 0.000 1.014 195 D HN 0.847 nan 8.370 nan 0.000 0.496 196 H N 0.271 119.313 119.070 -0.046 0.000 2.757 196 H HA 0.257 4.814 4.556 0.002 0.000 0.370 196 H C 0.092 175.414 175.328 -0.010 0.000 1.172 196 H CA -0.149 55.882 56.048 -0.028 0.000 1.426 196 H CB 0.643 30.384 29.762 -0.035 0.000 1.438 196 H HN 0.069 nan 8.280 nan 0.000 0.612 197 D N 1.264 121.711 120.400 0.079 0.000 2.478 197 D HA -0.028 4.613 4.640 0.002 0.000 0.269 197 D C 1.393 177.717 176.300 0.040 0.000 1.232 197 D CA -0.857 53.194 54.000 0.086 0.000 1.059 197 D CB 0.901 41.802 40.800 0.169 0.000 1.104 197 D HN 0.446 nan 8.370 nan 0.000 0.566 198 L N 0.071 121.235 121.223 -0.098 0.000 2.012 198 L HA -0.155 4.186 4.340 0.002 0.000 0.210 198 L C 2.146 178.981 176.870 -0.057 0.000 1.073 198 L CA 1.965 56.641 54.840 -0.272 0.000 0.748 198 L CB -0.676 40.950 42.059 -0.721 0.000 0.891 198 L HN 0.414 nan 8.230 nan 0.000 0.431 199 K N -1.001 119.412 120.400 0.022 0.000 2.103 199 K HA -0.246 4.075 4.320 0.002 0.000 0.207 199 K C 2.268 178.918 176.600 0.084 0.000 1.048 199 K CA 1.541 57.863 56.287 0.059 0.000 0.930 199 K CB -0.247 32.294 32.500 0.067 0.000 0.716 199 K HN 0.157 nan 8.250 nan 0.000 0.444 200 R N 1.274 121.825 120.500 0.086 0.000 2.081 200 R HA -0.118 4.223 4.340 0.002 0.000 0.235 200 R C 2.292 178.652 176.300 0.101 0.000 1.131 200 R CA 1.609 57.764 56.100 0.091 0.000 0.960 200 R CB -1.107 29.252 30.300 0.099 0.000 0.856 200 R HN 0.328 nan 8.270 nan 0.000 0.436 201 C N 0.264 119.626 119.300 0.103 0.000 2.429 201 C HA -0.041 4.420 4.460 0.002 0.000 0.277 201 C C 2.644 177.660 174.990 0.043 0.000 1.262 201 C CA 1.254 60.303 59.018 0.052 0.000 1.733 201 C CB -0.895 26.889 27.740 0.074 0.000 2.010 201 C HN 0.670 nan 8.230 nan 0.000 0.483 202 Q N -1.387 118.446 119.800 0.056 0.000 2.050 202 Q HA -0.237 4.104 4.340 0.002 0.000 0.202 202 Q C 2.080 178.130 176.000 0.083 0.000 0.980 202 Q CA 2.153 57.990 55.803 0.056 0.000 0.840 202 Q CB -0.485 28.287 28.738 0.056 0.000 0.898 202 Q HN 0.864 nan 8.270 nan 0.000 0.424 203 Y N 0.350 120.650 120.300 -0.001 0.000 2.097 203 Y HA -0.269 4.282 4.550 0.002 0.000 0.282 203 Y C 2.042 177.938 175.900 -0.007 0.000 1.152 203 Y CA 1.838 59.939 58.100 0.001 0.000 1.136 203 Y CB -0.402 38.059 38.460 0.002 0.000 0.975 203 Y HN -0.061 nan 8.280 nan 0.000 0.498 204 V N -0.566 119.397 119.914 0.083 0.000 2.343 204 V HA -0.330 3.791 4.120 0.002 0.000 0.247 204 V C 2.278 178.328 176.094 -0.073 0.000 1.051 204 V CA 2.393 64.680 62.300 -0.022 0.000 1.036 204 V CB -1.180 30.644 31.823 0.002 0.000 0.654 204 V HN 0.485 nan 8.190 nan 0.000 0.451 205 T N -0.481 114.050 114.554 -0.039 0.000 2.720 205 T HA -0.220 4.131 4.350 0.002 0.000 0.268 205 T C 1.834 176.505 174.700 -0.048 0.000 1.037 205 T CA 1.767 63.849 62.100 -0.030 0.000 1.144 205 T CB -0.222 68.646 68.868 -0.000 0.000 0.864 205 T HN 0.594 nan 8.240 nan 0.000 0.444 206 E N 0.439 120.592 120.200 -0.078 0.000 2.051 206 E HA -0.124 4.227 4.350 0.002 0.000 0.192 206 E C 2.427 178.950 176.600 -0.128 0.000 0.991 206 E CA 0.803 57.147 56.400 -0.093 0.000 0.799 206 E CB 0.058 29.689 29.700 -0.114 0.000 0.748 206 E HN 0.204 nan 8.360 nan 0.000 0.449 207 K N 0.425 120.692 120.400 -0.222 0.000 2.057 207 K HA -0.076 4.245 4.320 0.002 0.000 0.206 207 K C 2.218 178.759 176.600 -0.099 0.000 1.050 207 K CA 0.640 56.810 56.287 -0.195 0.000 0.935 207 K CB -0.634 31.701 32.500 -0.276 0.000 0.715 207 K HN 0.060 nan 8.250 nan 0.000 0.439 208 V N 2.023 121.888 119.914 -0.082 0.000 2.261 208 V HA -0.202 3.919 4.120 0.002 0.000 0.246 208 V C 2.464 178.536 176.094 -0.037 0.000 1.047 208 V CA 1.460 63.729 62.300 -0.052 0.000 1.015 208 V CB -0.448 31.349 31.823 -0.044 0.000 0.642 208 V HN 0.189 nan 8.190 nan 0.000 0.446 209 L N -0.082 121.133 121.223 -0.013 0.000 2.131 209 L HA -0.148 4.193 4.340 0.002 0.000 0.210 209 L C 2.698 179.635 176.870 0.112 0.000 1.092 209 L CA 1.396 56.266 54.840 0.050 0.000 0.759 209 L CB -0.792 41.321 42.059 0.090 0.000 0.903 209 L HN 0.387 nan 8.230 nan 0.000 0.435 210 A N 0.162 123.014 122.820 0.054 0.000 1.902 210 A HA -0.149 4.172 4.320 0.002 0.000 0.217 210 A C 2.542 180.152 177.584 0.042 0.000 1.181 210 A CA 1.673 53.747 52.037 0.061 0.000 0.623 210 A CB -0.570 18.434 19.000 0.007 0.000 0.818 210 A HN 0.394 nan 8.150 nan 0.000 0.443 211 A N -0.603 122.215 122.820 -0.003 0.000 1.898 211 A HA 0.037 4.358 4.320 0.002 0.000 0.216 211 A C 2.224 179.777 177.584 -0.052 0.000 1.181 211 A CA 1.667 53.692 52.037 -0.021 0.000 0.620 211 A CB -0.893 18.088 19.000 -0.032 0.000 0.819 211 A HN 0.358 nan 8.150 nan 0.000 0.442 212 V N -1.455 118.398 119.914 -0.102 0.000 2.287 212 V HA -0.292 3.829 4.120 0.002 0.000 0.248 212 V C 2.369 178.255 176.094 -0.347 0.000 1.053 212 V CA 2.104 64.255 62.300 -0.248 0.000 1.027 212 V CB -1.008 30.602 31.823 -0.356 0.000 0.646 212 V HN 0.672 nan 8.190 nan 0.000 0.447 213 Y N 0.108 120.385 120.300 -0.039 0.000 2.373 213 Y HA -0.122 4.429 4.550 0.002 0.000 0.293 213 Y C 2.397 178.287 175.900 -0.016 0.000 1.129 213 Y CA 1.561 59.642 58.100 -0.031 0.000 1.226 213 Y CB -0.285 38.158 38.460 -0.029 0.000 1.000 213 Y HN 0.160 nan 8.280 nan 0.000 0.549 214 K N 0.859 121.307 120.400 0.080 0.000 2.057 214 K HA -0.087 4.234 4.320 0.002 0.000 0.206 214 K C 2.146 178.763 176.600 0.028 0.000 1.050 214 K CA 1.422 57.739 56.287 0.051 0.000 0.935 214 K CB -0.615 31.904 32.500 0.033 0.000 0.715 214 K HN 0.153 nan 8.250 nan 0.000 0.439 215 A N 0.824 123.644 122.820 -0.001 0.000 1.902 215 A HA -0.082 4.240 4.320 0.002 0.000 0.217 215 A C 2.242 179.847 177.584 0.036 0.000 1.181 215 A CA 1.567 53.618 52.037 0.024 0.000 0.623 215 A CB -0.724 18.244 19.000 -0.053 0.000 0.818 215 A HN 0.318 nan 8.150 nan 0.000 0.443 216 L N -0.511 120.679 121.223 -0.056 0.000 2.079 216 L HA -0.181 4.160 4.340 0.002 0.000 0.210 216 L C 2.941 179.830 176.870 0.031 0.000 1.081 216 L CA 1.634 56.447 54.840 -0.044 0.000 0.752 216 L CB -0.514 41.494 42.059 -0.085 0.000 0.896 216 L HN 0.551 nan 8.230 nan 0.000 0.433 217 S N -0.266 115.462 115.700 0.047 0.000 2.368 217 S HA -0.189 4.282 4.470 0.002 0.000 0.224 217 S C 1.600 176.176 174.600 -0.040 0.000 1.029 217 S CA 1.478 59.704 58.200 0.043 0.000 0.988 217 S CB -0.170 63.067 63.200 0.060 0.000 0.838 217 S HN 0.381 nan 8.310 nan 0.000 0.462 218 D N 0.548 120.915 120.400 -0.055 0.000 2.178 218 D HA -0.063 4.578 4.640 0.002 0.000 0.201 218 D C 1.296 177.302 176.300 -0.490 0.000 0.980 218 D CA 1.065 54.952 54.000 -0.189 0.000 0.842 218 D CB -0.426 40.310 40.800 -0.106 0.000 0.948 218 D HN 0.619 nan 8.370 nan 0.000 0.472 219 H N -0.670 118.192 119.070 -0.346 0.000 2.524 219 H HA 0.079 4.636 4.556 0.002 0.000 0.280 219 H C -0.165 174.974 175.328 -0.316 0.000 1.018 219 H CA 0.085 55.918 56.048 -0.358 0.000 1.165 219 H CB -0.049 29.613 29.762 -0.166 0.000 1.411 219 H HN 0.384 nan 8.280 nan 0.000 0.569 220 H N -0.538 118.590 119.070 0.096 0.000 2.770 220 H HA -0.129 4.428 4.556 0.002 0.000 0.309 220 H C -0.088 175.297 175.328 0.095 0.000 1.206 220 H CA -0.035 56.062 56.048 0.082 0.000 1.147 220 H CB -1.644 28.156 29.762 0.063 0.000 1.422 220 H HN 0.248 nan 8.280 nan 0.000 0.420 221 I N 0.846 121.502 120.570 0.142 0.000 2.474 221 I HA -0.014 4.157 4.170 0.002 0.000 0.287 221 I C 0.938 177.162 176.117 0.179 0.000 1.048 221 I CA -0.348 61.025 61.300 0.122 0.000 1.383 221 I CB -0.026 37.997 38.000 0.039 0.000 1.412 221 I HN 0.221 nan 8.210 nan 0.000 0.531 222 Y N 6.503 126.828 120.300 0.041 0.000 2.600 222 Y HA 0.225 4.776 4.550 0.002 0.000 0.351 222 Y C 0.884 176.811 175.900 0.044 0.000 1.042 222 Y CA -0.176 57.951 58.100 0.044 0.000 1.333 222 Y CB 0.417 38.898 38.460 0.034 0.000 1.172 222 Y HN 0.504 nan 8.280 nan 0.000 0.517 223 L N 3.066 124.195 121.223 -0.157 0.000 2.043 223 L HA -0.241 4.100 4.340 0.002 0.000 0.212 223 L C 1.662 178.343 176.870 -0.316 0.000 1.075 223 L CA 1.664 56.410 54.840 -0.156 0.000 0.752 223 L CB -0.208 41.820 42.059 -0.052 0.000 0.891 223 L HN 0.524 nan 8.230 nan 0.000 0.432 224 E N 0.172 119.978 120.200 -0.656 0.000 2.265 224 E HA -0.124 4.227 4.350 0.002 0.000 0.196 224 E C 1.693 178.074 176.600 -0.365 0.000 0.996 224 E CA 1.025 57.112 56.400 -0.521 0.000 0.832 224 E CB -0.242 29.106 29.700 -0.586 0.000 0.756 224 E HN 0.446 nan 8.360 nan 0.000 0.491 225 G N 0.553 109.105 108.800 -0.413 0.000 3.702 225 G HA2 0.153 4.114 3.960 0.002 0.000 0.288 225 G HA3 0.153 4.114 3.960 0.002 0.000 0.288 225 G C -0.051 174.849 174.900 -0.001 0.000 1.193 225 G CA 0.270 45.388 45.100 0.030 0.000 0.952 225 G HN 0.222 nan 8.290 nan 0.000 0.544 226 T N -2.493 112.017 114.554 -0.073 0.000 2.812 226 T HA 0.775 5.126 4.350 0.002 0.000 0.294 226 T C -0.917 173.731 174.700 -0.087 0.000 1.159 226 T CA -0.845 61.222 62.100 -0.055 0.000 1.008 226 T CB 2.259 71.104 68.868 -0.038 0.000 1.289 226 T HN -0.034 nan 8.240 nan 0.000 0.514 227 L N 0.494 121.671 121.223 -0.077 0.000 2.424 227 L HA 0.731 5.072 4.340 0.002 0.000 0.258 227 L C -1.551 175.263 176.870 -0.094 0.000 0.995 227 L CA -1.291 53.475 54.840 -0.123 0.000 0.821 227 L CB 2.338 44.296 42.059 -0.170 0.000 1.383 227 L HN 0.671 nan 8.230 nan 0.000 0.410 228 L N 2.211 123.345 121.223 -0.147 0.000 2.341 228 L HA 0.477 4.818 4.340 0.002 0.000 0.278 228 L C -0.556 176.199 176.870 -0.191 0.000 1.005 228 L CA -0.111 54.647 54.840 -0.136 0.000 0.818 228 L CB 1.414 43.389 42.059 -0.139 0.000 1.259 228 L HN 0.538 nan 8.230 nan 0.000 0.418 229 K N 7.171 127.502 120.400 -0.115 0.000 2.499 229 K HA 0.523 4.844 4.320 0.002 0.000 0.215 229 K C -2.753 173.819 176.600 -0.045 0.000 1.041 229 K CA -1.567 54.663 56.287 -0.096 0.000 1.031 229 K CB 0.904 33.392 32.500 -0.019 0.000 1.479 229 K HN 0.422 nan 8.250 nan 0.000 0.518 230 P HA 0.179 nan 4.420 nan 0.000 0.286 230 P C -1.208 176.195 177.300 0.172 0.000 1.292 230 P CA -0.710 62.408 63.100 0.030 0.000 0.842 230 P CB 0.944 32.642 31.700 -0.003 0.000 1.207 231 N N 0.629 119.419 118.700 0.149 0.000 2.530 231 N HA 0.183 4.924 4.740 0.002 0.000 0.277 231 N C 0.186 175.817 175.510 0.201 0.000 1.168 231 N CA -0.331 52.814 53.050 0.158 0.000 0.979 231 N CB 0.502 39.032 38.487 0.071 0.000 1.141 231 N HN 0.391 nan 8.380 nan 0.000 0.459 232 M N 0.630 120.302 119.600 0.121 0.000 2.226 232 M HA 0.113 4.594 4.480 0.002 0.000 0.324 232 M C -0.053 176.234 176.300 -0.021 0.000 1.112 232 M CA -0.591 54.680 55.300 -0.048 0.000 1.176 232 M CB 0.942 33.410 32.600 -0.220 0.000 1.430 232 M HN 0.227 nan 8.290 nan 0.000 0.462 233 V N 1.945 121.834 119.914 -0.042 0.000 2.408 233 V HA 0.323 4.444 4.120 0.002 0.000 0.267 233 V C 0.344 176.381 176.094 -0.096 0.000 1.047 233 V CA -0.117 62.157 62.300 -0.042 0.000 0.937 233 V CB 0.225 32.033 31.823 -0.025 0.000 0.999 233 V HN 1.008 nan 8.190 nan 0.000 0.472 234 T N 4.229 118.720 114.554 -0.105 0.000 2.864 234 T HA 0.652 5.003 4.350 0.002 0.000 0.299 234 T C -3.073 171.511 174.700 -0.193 0.000 1.166 234 T CA -2.017 59.981 62.100 -0.169 0.000 1.007 234 T CB 2.607 71.397 68.868 -0.130 0.000 1.219 234 T HN 0.375 nan 8.240 nan 0.000 0.506 235 P HA 0.335 nan 4.420 nan 0.000 0.274 235 P C 0.568 177.658 177.300 -0.349 0.000 1.246 235 P CA -0.037 62.904 63.100 -0.265 0.000 0.795 235 P CB 0.178 31.794 31.700 -0.139 0.000 1.006 236 G N 0.212 108.588 108.800 -0.705 0.000 2.594 236 G HA2 -0.040 3.921 3.960 0.002 0.000 0.243 236 G HA3 -0.040 3.921 3.960 0.002 0.000 0.243 236 G C 0.963 175.598 174.900 -0.441 0.000 1.229 236 G CA -0.124 44.461 45.100 -0.859 0.000 0.843 236 G HN 0.567 nan 8.290 nan 0.000 0.578 237 H N 1.263 120.134 119.070 -0.331 0.000 2.457 237 H HA -0.087 4.470 4.556 0.002 0.000 0.297 237 H C 2.406 177.306 175.328 -0.714 0.000 1.092 237 H CA 1.406 57.224 56.048 -0.383 0.000 1.309 237 H CB 0.017 29.587 29.762 -0.321 0.000 1.382 237 H HN 0.484 nan 8.280 nan 0.000 0.535 238 A N -0.074 122.387 122.820 -0.599 0.000 2.423 238 A HA 0.126 4.447 4.320 0.002 0.000 0.246 238 A C 0.872 178.299 177.584 -0.261 0.000 1.278 238 A CA -0.320 51.228 52.037 -0.815 0.000 0.903 238 A CB -0.467 18.235 19.000 -0.498 0.000 0.997 238 A HN 0.351 nan 8.150 nan 0.000 0.510 239 C N 1.499 120.673 119.300 -0.210 0.000 2.653 239 C HA 0.323 4.784 4.460 0.002 0.000 0.421 239 C C 2.103 177.107 174.990 0.023 0.000 1.334 239 C CA 0.909 59.877 59.018 -0.083 0.000 1.885 239 C CB -0.188 27.515 27.740 -0.061 0.000 2.645 239 C HN 0.650 nan 8.230 nan 0.000 0.601 240 T N 1.872 116.434 114.554 0.013 0.000 3.107 240 T HA 0.079 4.430 4.350 0.002 0.000 0.249 240 T C 0.404 175.135 174.700 0.051 0.000 1.096 240 T CA 0.331 62.451 62.100 0.034 0.000 1.012 240 T CB -0.126 68.684 68.868 -0.097 0.000 0.977 240 T HN 0.841 nan 8.240 nan 0.000 0.527 241 Q N 2.230 122.040 119.800 0.017 0.000 2.257 241 Q HA 0.331 4.672 4.340 0.002 0.000 0.255 241 Q C -0.528 175.352 176.000 -0.201 0.000 0.920 241 Q CA -0.900 54.830 55.803 -0.122 0.000 0.927 241 Q CB 0.859 29.471 28.738 -0.210 0.000 1.229 241 Q HN 0.508 nan 8.270 nan 0.000 0.433 242 K N 2.341 122.577 120.400 -0.273 0.000 2.172 242 K HA 0.352 4.673 4.320 0.002 0.000 0.276 242 K C -1.320 175.040 176.600 -0.401 0.000 1.013 242 K CA -0.425 55.746 56.287 -0.193 0.000 0.913 242 K CB 0.963 33.404 32.500 -0.097 0.000 1.055 242 K HN 0.383 nan 8.250 nan 0.000 0.461 243 Y N 0.016 120.287 120.300 -0.048 0.000 2.545 243 Y HA 0.238 4.789 4.550 0.002 0.000 0.348 243 Y C 0.281 176.113 175.900 -0.113 0.000 1.002 243 Y CA -0.926 57.138 58.100 -0.060 0.000 1.039 243 Y CB 2.361 40.790 38.460 -0.052 0.000 1.271 243 Y HN 0.841 nan 8.280 nan 0.000 0.467 244 S N -0.132 115.610 115.700 0.071 0.000 2.669 244 S HA 0.232 4.703 4.470 0.002 0.000 0.270 244 S C 0.547 175.109 174.600 -0.063 0.000 1.225 244 S CA -0.556 57.619 58.200 -0.042 0.000 0.991 244 S CB 0.646 63.860 63.200 0.023 0.000 0.987 244 S HN 0.770 nan 8.310 nan 0.000 0.552 245 H N 0.679 119.786 119.070 0.062 0.000 2.423 245 H HA -0.013 4.544 4.556 0.002 0.000 0.297 245 H C 1.648 176.997 175.328 0.035 0.000 1.075 245 H CA 1.799 57.873 56.048 0.042 0.000 1.342 245 H CB -0.217 29.568 29.762 0.038 0.000 1.395 245 H HN 0.689 nan 8.280 nan 0.000 0.530 246 E N 0.933 121.222 120.200 0.149 0.000 2.153 246 E HA -0.115 4.236 4.350 0.002 0.000 0.194 246 E C 2.149 178.795 176.600 0.076 0.000 0.988 246 E CA 0.746 57.206 56.400 0.100 0.000 0.811 246 E CB -0.048 29.703 29.700 0.084 0.000 0.746 246 E HN 0.585 nan 8.360 nan 0.000 0.466 247 E N -0.106 120.141 120.200 0.078 0.000 2.107 247 E HA -0.073 4.278 4.350 0.002 0.000 0.191 247 E C 2.028 178.640 176.600 0.020 0.000 0.982 247 E CA 0.606 57.050 56.400 0.074 0.000 0.809 247 E CB -0.060 29.729 29.700 0.147 0.000 0.756 247 E HN 0.253 nan 8.360 nan 0.000 0.459 248 I N 1.074 121.644 120.570 0.001 0.000 2.226 248 I HA -0.258 3.913 4.170 0.002 0.000 0.245 248 I C 2.495 178.595 176.117 -0.028 0.000 1.100 248 I CA 0.892 62.162 61.300 -0.049 0.000 1.374 248 I CB -0.220 37.759 38.000 -0.035 0.000 1.057 248 I HN 0.090 nan 8.210 nan 0.000 0.413 249 A N 0.284 123.110 122.820 0.010 0.000 1.873 249 A HA -0.256 4.065 4.320 0.002 0.000 0.215 249 A C 2.266 179.870 177.584 0.034 0.000 1.186 249 A CA 1.802 53.846 52.037 0.012 0.000 0.616 249 A CB -0.577 18.448 19.000 0.041 0.000 0.823 249 A HN 0.367 nan 8.150 nan 0.000 0.442 250 M N 0.404 120.029 119.600 0.042 0.000 2.080 250 M HA -0.059 4.422 4.480 0.002 0.000 0.260 250 M C 2.140 178.469 176.300 0.047 0.000 1.068 250 M CA 1.881 57.212 55.300 0.051 0.000 1.109 250 M CB -0.675 31.956 32.600 0.051 0.000 1.342 250 M HN 0.367 nan 8.290 nan 0.000 0.405 251 A N -1.382 121.452 122.820 0.024 0.000 1.902 251 A HA -0.134 4.187 4.320 0.002 0.000 0.217 251 A C 2.199 179.800 177.584 0.028 0.000 1.181 251 A CA 2.247 54.294 52.037 0.016 0.000 0.623 251 A CB -1.354 17.628 19.000 -0.028 0.000 0.818 251 A HN 0.578 nan 8.150 nan 0.000 0.443 252 T N -0.406 114.159 114.554 0.018 0.000 2.737 252 T HA -0.100 4.251 4.350 0.002 0.000 0.265 252 T C 1.882 176.647 174.700 0.108 0.000 1.038 252 T CA 1.625 63.749 62.100 0.040 0.000 1.144 252 T CB -0.408 68.438 68.868 -0.037 0.000 0.866 252 T HN 0.143 nan 8.240 nan 0.000 0.434 253 V N 1.588 121.577 119.914 0.124 0.000 2.427 253 V HA -0.160 3.961 4.120 0.002 0.000 0.248 253 V C 2.764 178.967 176.094 0.181 0.000 1.051 253 V CA 1.828 64.245 62.300 0.196 0.000 1.048 253 V CB -1.116 30.817 31.823 0.183 0.000 0.666 253 V HN 0.531 nan 8.190 nan 0.000 0.456 254 T N 0.532 115.158 114.554 0.120 0.000 2.708 254 T HA -0.160 4.191 4.350 0.002 0.000 0.266 254 T C 2.117 176.877 174.700 0.099 0.000 1.037 254 T CA 1.681 63.843 62.100 0.103 0.000 1.146 254 T CB -0.440 68.472 68.868 0.074 0.000 0.865 254 T HN 0.567 nan 8.240 nan 0.000 0.435 255 A N 1.348 124.216 122.820 0.080 0.000 1.883 255 A HA -0.041 4.280 4.320 0.002 0.000 0.217 255 A C 2.332 179.949 177.584 0.055 0.000 1.186 255 A CA 1.357 53.428 52.037 0.056 0.000 0.624 255 A CB -0.944 18.081 19.000 0.042 0.000 0.822 255 A HN 0.478 nan 8.150 nan 0.000 0.444 256 L N -1.345 119.915 121.223 0.063 0.000 2.017 256 L HA -0.200 4.141 4.340 0.002 0.000 0.208 256 L C 2.852 179.821 176.870 0.165 0.000 1.073 256 L CA 1.658 56.484 54.840 -0.023 0.000 0.745 256 L CB -0.527 41.426 42.059 -0.176 0.000 0.894 256 L HN 0.348 nan 8.230 nan 0.000 0.432 257 R N -0.068 120.633 120.500 0.336 0.000 2.127 257 R HA -0.133 4.208 4.340 0.002 0.000 0.238 257 R C 2.206 178.613 176.300 0.179 0.000 1.134 257 R CA 1.163 57.468 56.100 0.341 0.000 0.975 257 R CB -0.161 30.264 30.300 0.208 0.000 0.865 257 R HN 0.350 nan 8.270 nan 0.000 0.447 258 R N -0.726 119.842 120.500 0.114 0.000 2.297 258 R HA 0.015 4.356 4.340 0.002 0.000 0.197 258 R C 1.340 177.664 176.300 0.040 0.000 0.943 258 R CA 1.374 57.513 56.100 0.064 0.000 1.038 258 R CB 0.462 30.790 30.300 0.047 0.000 0.957 258 R HN 0.324 nan 8.270 nan 0.000 0.484 259 T N -4.855 109.719 114.554 0.033 0.000 3.010 259 T HA 0.165 4.516 4.350 0.002 0.000 0.253 259 T C 0.437 175.062 174.700 -0.125 0.000 0.939 259 T CA -0.296 61.802 62.100 -0.004 0.000 0.910 259 T CB 0.346 69.228 68.868 0.024 0.000 1.226 259 T HN -0.174 nan 8.240 nan 0.000 0.508 260 V N 4.452 124.265 119.914 -0.169 0.000 2.368 260 V HA 0.404 4.525 4.120 0.002 0.000 0.266 260 V C -2.518 173.506 176.094 -0.117 0.000 1.045 260 V CA -2.040 59.990 62.300 -0.450 0.000 0.899 260 V CB 0.628 32.070 31.823 -0.635 0.000 1.006 260 V HN 0.234 nan 8.190 nan 0.000 0.470 261 P HA 0.108 nan 4.420 nan 0.000 0.265 261 P C -2.027 175.354 177.300 0.134 0.000 1.187 261 P CA -0.937 62.114 63.100 -0.081 0.000 0.766 261 P CB 0.158 31.760 31.700 -0.163 0.000 0.820 262 P HA -0.195 nan 4.420 nan 0.000 0.221 262 P C 1.110 178.436 177.300 0.044 0.000 1.145 262 P CA 1.528 64.617 63.100 -0.018 0.000 0.795 262 P CB -0.246 31.378 31.700 -0.127 0.000 0.775 263 A N -0.722 122.111 122.820 0.021 0.000 2.019 263 A HA -0.068 4.253 4.320 0.002 0.000 0.219 263 A C 1.090 178.667 177.584 -0.012 0.000 1.164 263 A CA 0.683 52.712 52.037 -0.013 0.000 0.644 263 A CB -1.291 17.681 19.000 -0.046 0.000 0.805 263 A HN 0.038 nan 8.150 nan 0.000 0.449 264 V N 1.451 121.388 119.914 0.037 0.000 2.493 264 V HA -0.029 4.092 4.120 0.002 0.000 0.292 264 V C 1.664 177.774 176.094 0.027 0.000 1.016 264 V CA 0.965 63.263 62.300 -0.003 0.000 1.097 264 V CB 0.463 32.236 31.823 -0.083 0.000 0.947 264 V HN 0.570 nan 8.190 nan 0.000 0.479 265 T N 3.678 118.169 114.554 -0.104 0.000 2.788 265 T HA 0.094 4.445 4.350 0.002 0.000 0.268 265 T C 0.754 175.356 174.700 -0.163 0.000 1.044 265 T CA 1.416 63.384 62.100 -0.220 0.000 1.139 265 T CB -0.016 68.586 68.868 -0.442 0.000 0.867 265 T HN 0.978 nan 8.240 nan 0.000 0.454 266 G N -0.484 108.223 108.800 -0.155 0.000 2.632 266 G HA2 0.504 4.465 3.960 0.002 0.000 0.292 266 G HA3 0.504 4.465 3.960 0.002 0.000 0.292 266 G C -2.016 172.732 174.900 -0.254 0.000 1.465 266 G CA -0.672 44.333 45.100 -0.158 0.000 0.824 266 G HN 0.074 nan 8.290 nan 0.000 0.509 267 V N 1.239 120.962 119.914 -0.319 0.000 2.384 267 V HA 0.638 4.759 4.120 0.002 0.000 0.287 267 V C 0.196 175.963 176.094 -0.546 0.000 1.020 267 V CA -0.404 61.583 62.300 -0.522 0.000 0.850 267 V CB 1.503 32.872 31.823 -0.756 0.000 0.987 267 V HN 1.064 nan 8.190 nan 0.000 0.436 268 T N 1.932 116.205 114.554 -0.468 0.000 3.053 268 T HA 0.573 4.924 4.350 0.002 0.000 0.363 268 T C -0.437 174.113 174.700 -0.250 0.000 1.239 268 T CA -0.414 61.477 62.100 -0.347 0.000 1.071 268 T CB -0.244 68.455 68.868 -0.282 0.000 1.089 268 T HN 0.123 nan 8.240 nan 0.000 0.527 269 F N 3.244 123.174 119.950 -0.034 0.000 2.602 269 F HA 0.350 4.878 4.527 0.002 0.000 0.367 269 F C 0.788 176.697 175.800 0.182 0.000 1.126 269 F CA -1.096 56.946 58.000 0.070 0.000 1.321 269 F CB 0.229 39.307 39.000 0.131 0.000 1.094 269 F HN 0.547 nan 8.300 nan 0.000 0.594 270 L N 0.342 121.809 121.223 0.407 0.000 2.379 270 L HA 0.586 4.927 4.340 0.002 0.000 0.269 270 L C 0.619 177.709 176.870 0.367 0.000 1.084 270 L CA -0.281 54.771 54.840 0.354 0.000 0.802 270 L CB 1.154 43.335 42.059 0.203 0.000 1.175 270 L HN 0.553 nan 8.230 nan 0.000 0.448 271 S N -0.990 114.850 115.700 0.232 0.000 2.539 271 S HA 0.494 4.965 4.470 0.002 0.000 0.221 271 S C 1.148 175.748 174.600 0.001 0.000 0.987 271 S CA -0.019 58.178 58.200 -0.006 0.000 0.929 271 S CB -0.561 62.334 63.200 -0.509 0.000 0.832 271 S HN 1.585 nan 8.310 nan 0.000 0.492 272 G N 2.090 110.923 108.800 0.055 0.000 2.660 272 G HA2 -0.274 3.687 3.960 0.002 0.000 0.321 272 G HA3 -0.274 3.687 3.960 0.002 0.000 0.321 272 G C 0.802 175.735 174.900 0.055 0.000 1.246 272 G CA 0.199 45.340 45.100 0.068 0.000 1.000 272 G HN 1.363 nan 8.290 nan 0.000 0.550 273 G N 0.314 109.179 108.800 0.109 0.000 3.337 273 G HA2 0.466 4.427 3.960 0.002 0.000 0.246 273 G HA3 0.466 4.427 3.960 0.002 0.000 0.246 273 G C 0.624 175.526 174.900 0.004 0.000 1.131 273 G CA 0.806 45.930 45.100 0.040 0.000 0.773 273 G HN 0.746 nan 8.290 nan 0.000 0.544 274 Q N 1.124 120.927 119.800 0.006 0.000 2.421 274 Q HA 0.322 4.663 4.340 0.002 0.000 0.255 274 Q C 0.787 176.749 176.000 -0.065 0.000 1.013 274 Q CA -0.116 55.673 55.803 -0.023 0.000 0.895 274 Q CB 0.970 29.674 28.738 -0.056 0.000 1.271 274 Q HN 0.390 nan 8.270 nan 0.000 0.460 275 S N 0.823 116.498 115.700 -0.042 0.000 2.608 275 S HA 0.038 4.510 4.470 0.002 0.000 0.261 275 S C 0.698 175.249 174.600 -0.081 0.000 1.314 275 S CA -0.531 57.642 58.200 -0.043 0.000 0.992 275 S CB 0.869 64.063 63.200 -0.011 0.000 0.935 275 S HN 0.673 nan 8.310 nan 0.000 0.564 276 E N 0.473 120.632 120.200 -0.068 0.000 2.058 276 E HA -0.219 4.133 4.350 0.002 0.000 0.194 276 E C 1.881 178.429 176.600 -0.087 0.000 0.997 276 E CA 1.569 57.915 56.400 -0.090 0.000 0.801 276 E CB -0.210 29.466 29.700 -0.040 0.000 0.746 276 E HN 0.807 nan 8.360 nan 0.000 0.450 277 E N 1.183 121.363 120.200 -0.033 0.000 2.072 277 E HA -0.215 4.136 4.350 0.002 0.000 0.191 277 E C 1.859 178.453 176.600 -0.010 0.000 0.985 277 E CA 1.407 57.808 56.400 0.001 0.000 0.801 277 E CB -0.048 29.677 29.700 0.041 0.000 0.750 277 E HN 0.299 nan 8.360 nan 0.000 0.452 278 E N -0.414 119.780 120.200 -0.009 0.000 2.051 278 E HA -0.216 4.135 4.350 0.002 0.000 0.192 278 E C 1.929 178.509 176.600 -0.034 0.000 0.991 278 E CA 1.200 57.607 56.400 0.013 0.000 0.799 278 E CB -0.268 29.461 29.700 0.048 0.000 0.748 278 E HN 0.296 nan 8.360 nan 0.000 0.449 279 A N 0.419 123.175 122.820 -0.107 0.000 1.933 279 A HA -0.159 4.162 4.320 0.002 0.000 0.218 279 A C 2.356 179.921 177.584 -0.032 0.000 1.175 279 A CA 1.844 53.783 52.037 -0.162 0.000 0.628 279 A CB -0.478 18.191 19.000 -0.552 0.000 0.814 279 A HN 0.297 nan 8.150 nan 0.000 0.444 280 S N -0.326 115.324 115.700 -0.083 0.000 2.371 280 S HA -0.025 4.446 4.470 0.002 0.000 0.224 280 S C 1.806 176.363 174.600 -0.072 0.000 1.029 280 S CA 1.208 59.314 58.200 -0.156 0.000 0.978 280 S CB -0.415 62.523 63.200 -0.438 0.000 0.833 280 S HN 0.547 nan 8.310 nan 0.000 0.466 281 I N 2.250 122.805 120.570 -0.026 0.000 2.179 281 I HA -0.205 3.966 4.170 0.002 0.000 0.242 281 I C 2.124 178.175 176.117 -0.110 0.000 1.088 281 I CA 0.938 62.197 61.300 -0.069 0.000 1.357 281 I CB -0.432 37.380 38.000 -0.314 0.000 1.051 281 I HN 0.252 nan 8.210 nan 0.000 0.409 282 N N 0.759 119.416 118.700 -0.071 0.000 2.142 282 N HA -0.160 4.581 4.740 0.002 0.000 0.186 282 N C 1.837 177.334 175.510 -0.023 0.000 1.023 282 N CA 1.110 54.156 53.050 -0.006 0.000 0.852 282 N CB -0.401 38.097 38.487 0.018 0.000 0.998 282 N HN 0.208 nan 8.380 nan 0.000 0.424 283 L N 1.731 122.958 121.223 0.007 0.000 2.083 283 L HA -0.096 4.245 4.340 0.002 0.000 0.209 283 L C 1.812 178.719 176.870 0.062 0.000 1.083 283 L CA 1.622 56.487 54.840 0.043 0.000 0.752 283 L CB -1.018 41.121 42.059 0.133 0.000 0.899 283 L HN 0.102 nan 8.230 nan 0.000 0.433 284 N N -0.306 118.430 118.700 0.061 0.000 2.106 284 N HA -0.153 4.588 4.740 0.002 0.000 0.188 284 N C 1.851 177.404 175.510 0.073 0.000 1.029 284 N CA 1.649 54.754 53.050 0.092 0.000 0.848 284 N CB -0.275 38.306 38.487 0.156 0.000 1.007 284 N HN 0.441 nan 8.380 nan 0.000 0.423 285 A N 0.457 123.307 122.820 0.050 0.000 1.933 285 A HA -0.085 4.236 4.320 0.002 0.000 0.218 285 A C 2.300 179.919 177.584 0.057 0.000 1.175 285 A CA 1.152 53.222 52.037 0.055 0.000 0.628 285 A CB -0.824 18.218 19.000 0.070 0.000 0.814 285 A HN 0.432 nan 8.150 nan 0.000 0.444 286 I N -0.018 120.577 120.570 0.041 0.000 2.179 286 I HA -0.260 3.911 4.170 0.002 0.000 0.242 286 I C 2.008 178.189 176.117 0.106 0.000 1.088 286 I CA 1.225 62.557 61.300 0.052 0.000 1.357 286 I CB -0.363 37.631 38.000 -0.010 0.000 1.051 286 I HN 0.347 nan 8.210 nan 0.000 0.409 287 N N 0.741 119.507 118.700 0.111 0.000 2.459 287 N HA -0.102 4.639 4.740 0.002 0.000 0.181 287 N C 1.348 176.910 175.510 0.086 0.000 1.046 287 N CA 0.905 54.024 53.050 0.116 0.000 0.904 287 N CB 0.102 38.658 38.487 0.116 0.000 0.964 287 N HN 0.444 nan 8.380 nan 0.000 0.444 288 K N -0.052 120.392 120.400 0.075 0.000 2.353 288 K HA 0.109 4.430 4.320 0.002 0.000 0.195 288 K C 0.379 177.013 176.600 0.056 0.000 1.031 288 K CA -0.248 56.074 56.287 0.060 0.000 1.079 288 K CB 0.473 33.006 32.500 0.054 0.000 0.857 288 K HN 0.016 nan 8.250 nan 0.000 0.535 289 C N 4.605 123.944 119.300 0.066 0.000 2.592 289 C HA 0.050 4.511 4.460 0.002 0.000 0.408 289 C C -1.540 173.482 174.990 0.053 0.000 1.436 289 C CA -1.514 57.542 59.018 0.063 0.000 1.595 289 C CB -0.068 27.719 27.740 0.078 0.000 2.487 289 C HN 0.299 nan 8.230 nan 0.000 0.610 290 P HA 0.148 nan 4.420 nan 0.000 0.246 290 P C -0.642 176.673 177.300 0.026 0.000 1.675 290 P CA 0.811 63.929 63.100 0.030 0.000 0.908 290 P CB -0.444 31.272 31.700 0.027 0.000 1.890 291 L N -0.156 121.084 121.223 0.029 0.000 2.376 291 L HA 0.439 4.780 4.340 0.002 0.000 0.258 291 L C 0.231 177.097 176.870 -0.006 0.000 1.013 291 L CA -1.431 53.420 54.840 0.019 0.000 0.822 291 L CB 2.729 44.813 42.059 0.041 0.000 1.388 291 L HN -0.064 nan 8.230 nan 0.000 0.413 292 L N 2.131 123.329 121.223 -0.042 0.000 2.418 292 L HA 0.178 4.519 4.340 0.002 0.000 0.274 292 L C -0.701 176.056 176.870 -0.189 0.000 1.135 292 L CA -0.063 54.716 54.840 -0.102 0.000 0.870 292 L CB 0.287 42.276 42.059 -0.116 0.000 1.154 292 L HN 0.506 nan 8.230 nan 0.000 0.462 293 K N 6.828 127.093 120.400 -0.224 0.000 2.473 293 K HA 0.314 4.635 4.320 0.002 0.000 0.246 293 K C -1.713 174.529 176.600 -0.596 0.000 1.011 293 K CA -1.271 54.770 56.287 -0.411 0.000 0.984 293 K CB 1.081 33.580 32.500 -0.002 0.000 1.250 293 K HN 0.359 nan 8.250 nan 0.000 0.454 294 P HA -0.077 nan 4.420 nan 0.000 0.242 294 P C -0.795 176.112 177.300 -0.656 0.000 1.197 294 P CA 0.430 63.030 63.100 -0.833 0.000 0.765 294 P CB 0.223 31.407 31.700 -0.860 0.000 0.936 295 W N -0.552 120.713 121.300 -0.058 0.000 2.882 295 W HA 0.682 5.342 4.660 0.001 0.000 0.345 295 W C -0.541 175.933 176.519 -0.075 0.000 1.125 295 W CA -1.676 55.617 57.345 -0.087 0.000 1.167 295 W CB 0.864 30.253 29.460 -0.119 0.000 1.431 295 W HN -0.225 nan 8.180 nan 0.000 0.543 296 A N 2.156 125.078 122.820 0.169 0.000 2.477 296 A HA 0.508 4.829 4.320 0.002 0.000 0.246 296 A C -0.602 177.031 177.584 0.081 0.000 1.078 296 A CA -0.052 52.032 52.037 0.077 0.000 0.770 296 A CB 0.179 19.165 19.000 -0.023 0.000 1.011 296 A HN 0.634 nan 8.150 nan 0.000 0.494 297 L N 3.333 124.625 121.223 0.114 0.000 2.337 297 L HA 0.417 4.758 4.340 0.002 0.000 0.269 297 L C 0.479 177.440 176.870 0.153 0.000 1.018 297 L CA -0.157 54.772 54.840 0.147 0.000 0.876 297 L CB 1.226 43.481 42.059 0.327 0.000 1.236 297 L HN 0.904 nan 8.230 nan 0.000 0.436 298 T N 1.502 116.077 114.554 0.035 0.000 2.598 298 T HA 0.677 5.028 4.350 0.002 0.000 0.254 298 T C -0.990 173.735 174.700 0.043 0.000 0.889 298 T CA -0.351 61.778 62.100 0.048 0.000 1.091 298 T CB 1.100 69.874 68.868 -0.157 0.000 1.437 298 T HN 0.204 nan 8.240 nan 0.000 0.542 299 F N -0.037 119.765 119.950 -0.246 0.000 2.575 299 F HA 0.847 5.375 4.527 0.002 0.000 0.330 299 F C 0.006 175.556 175.800 -0.417 0.000 1.056 299 F CA -1.254 56.415 58.000 -0.552 0.000 0.964 299 F CB 1.643 39.961 39.000 -1.137 0.000 1.258 299 F HN 0.364 nan 8.300 nan 0.000 0.484 300 S N 1.729 117.264 115.700 -0.275 0.000 2.564 300 S HA 0.419 4.890 4.470 0.002 0.000 0.141 300 S C -1.915 172.820 174.600 0.225 0.000 1.474 300 S CA -0.387 57.778 58.200 -0.058 0.000 1.236 300 S CB -0.654 62.526 63.200 -0.034 0.000 1.481 300 S HN 0.516 nan 8.310 nan 0.000 0.397 301 Y N 0.687 121.156 120.300 0.282 0.000 2.387 301 Y HA 0.716 5.267 4.550 0.002 0.000 0.330 301 Y C 1.208 177.196 175.900 0.146 0.000 1.133 301 Y CA -0.651 57.571 58.100 0.204 0.000 1.152 301 Y CB 1.378 39.955 38.460 0.195 0.000 1.215 301 Y HN 0.449 nan 8.280 nan 0.000 0.466 302 G N 1.465 110.423 108.800 0.264 0.000 2.534 302 G HA2 0.002 3.963 3.960 0.002 0.000 0.220 302 G HA3 0.002 3.963 3.960 0.002 0.000 0.220 302 G C 1.439 176.410 174.900 0.118 0.000 1.699 302 G CA 0.002 45.192 45.100 0.150 0.000 0.769 302 G HN 0.554 nan 8.290 nan 0.000 0.632 303 R N 0.637 121.183 120.500 0.076 0.000 2.091 303 R HA -0.031 4.310 4.340 0.002 0.000 0.238 303 R C 2.541 178.854 176.300 0.023 0.000 1.136 303 R CA 1.854 57.980 56.100 0.044 0.000 0.959 303 R CB -0.511 29.797 30.300 0.013 0.000 0.856 303 R HN 0.276 nan 8.270 nan 0.000 0.437 304 A N 0.363 123.160 122.820 -0.038 0.000 2.178 304 A HA -0.055 4.266 4.320 0.002 0.000 0.218 304 A C 1.892 179.490 177.584 0.023 0.000 1.157 304 A CA 0.958 52.919 52.037 -0.127 0.000 0.689 304 A CB -0.131 18.537 19.000 -0.553 0.000 0.787 304 A HN 0.422 nan 8.150 nan 0.000 0.465 305 L N -2.560 118.745 121.223 0.137 0.000 2.642 305 L HA 0.079 4.420 4.340 0.002 0.000 0.233 305 L C 2.174 179.170 176.870 0.210 0.000 1.077 305 L CA 0.388 55.357 54.840 0.215 0.000 0.879 305 L CB 0.153 42.409 42.059 0.328 0.000 1.151 305 L HN 0.390 nan 8.230 nan 0.000 0.495 306 Q N -0.763 119.116 119.800 0.132 0.000 2.378 306 Q HA 0.203 4.544 4.340 0.002 0.000 0.229 306 Q C 2.205 178.290 176.000 0.141 0.000 0.882 306 Q CA 0.563 56.441 55.803 0.125 0.000 0.936 306 Q CB 0.451 29.267 28.738 0.130 0.000 1.092 306 Q HN 0.379 nan 8.270 nan 0.000 0.535 307 A N 1.359 124.238 122.820 0.099 0.000 1.882 307 A HA -0.317 4.004 4.320 0.002 0.000 0.220 307 A C 2.223 179.864 177.584 0.094 0.000 1.253 307 A CA 2.445 54.529 52.037 0.078 0.000 0.664 307 A CB -1.001 18.024 19.000 0.041 0.000 0.838 307 A HN 0.294 nan 8.150 nan 0.000 0.460 308 S N -0.522 115.233 115.700 0.092 0.000 2.382 308 S HA 0.012 4.483 4.470 0.002 0.000 0.228 308 S C 2.258 176.940 174.600 0.136 0.000 1.027 308 S CA 1.224 59.482 58.200 0.097 0.000 0.991 308 S CB -0.510 62.738 63.200 0.080 0.000 0.823 308 S HN 0.861 nan 8.310 nan 0.000 0.469 309 A N 1.405 124.325 122.820 0.166 0.000 1.873 309 A HA -0.026 4.295 4.320 0.002 0.000 0.215 309 A C 2.118 179.879 177.584 0.295 0.000 1.186 309 A CA 1.339 53.499 52.037 0.204 0.000 0.616 309 A CB -0.747 18.359 19.000 0.176 0.000 0.823 309 A HN 0.423 nan 8.150 nan 0.000 0.442 310 L N -0.079 121.329 121.223 0.309 0.000 2.012 310 L HA -0.163 4.178 4.340 0.002 0.000 0.210 310 L C 2.305 179.328 176.870 0.255 0.000 1.073 310 L CA 2.707 57.748 54.840 0.335 0.000 0.748 310 L CB -0.483 41.672 42.059 0.161 0.000 0.891 310 L HN 0.448 nan 8.230 nan 0.000 0.431 311 K N -0.831 119.664 120.400 0.159 0.000 2.001 311 K HA -0.132 4.189 4.320 0.002 0.000 0.208 311 K C 2.024 178.695 176.600 0.117 0.000 1.048 311 K CA 1.294 57.639 56.287 0.097 0.000 0.932 311 K CB -0.321 32.220 32.500 0.069 0.000 0.715 311 K HN 0.442 nan 8.250 nan 0.000 0.437 312 A N 0.377 123.291 122.820 0.156 0.000 2.019 312 A HA -0.187 4.134 4.320 0.002 0.000 0.219 312 A C 1.819 179.543 177.584 0.234 0.000 1.164 312 A CA 1.418 53.551 52.037 0.161 0.000 0.644 312 A CB -0.827 18.267 19.000 0.155 0.000 0.805 312 A HN 0.729 nan 8.150 nan 0.000 0.449 313 W N 0.074 121.430 121.300 0.093 0.000 2.408 313 W HA 0.182 4.843 4.660 0.002 0.000 0.311 313 W C 1.627 178.203 176.519 0.094 0.000 1.190 313 W CA 1.694 59.112 57.345 0.122 0.000 1.321 313 W CB -0.724 28.842 29.460 0.177 0.000 1.143 313 W HN 0.693 nan 8.180 nan 0.000 0.501 314 G N -0.026 108.668 108.800 -0.177 0.000 2.212 314 G HA2 -0.134 3.827 3.960 0.002 0.000 0.267 314 G HA3 -0.134 3.827 3.960 0.002 0.000 0.267 314 G C 1.345 175.775 174.900 -0.784 0.000 1.002 314 G CA 1.318 46.184 45.100 -0.389 0.000 0.729 314 G HN 1.607 nan 8.290 nan 0.000 0.517 315 G N -1.488 106.211 108.800 -1.836 0.000 2.179 315 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 315 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 315 G C 0.317 174.817 174.900 -0.667 0.000 0.977 315 G CA 1.091 45.203 45.100 -1.647 0.000 0.641 315 G HN 1.001 nan 8.290 nan 0.000 0.533 316 K N 0.561 120.695 120.400 -0.444 0.000 2.227 316 K HA 0.365 4.686 4.320 0.002 0.000 0.280 316 K C 1.151 177.892 176.600 0.235 0.000 1.041 316 K CA -0.786 55.469 56.287 -0.054 0.000 0.905 316 K CB 1.096 33.577 32.500 -0.031 0.000 1.068 316 K HN -0.091 nan 8.250 nan 0.000 0.470 317 K N 2.319 122.820 120.400 0.169 0.000 2.103 317 K HA -0.191 4.130 4.320 0.002 0.000 0.207 317 K C 1.641 178.394 176.600 0.255 0.000 1.048 317 K CA 1.503 57.923 56.287 0.222 0.000 0.930 317 K CB 0.170 32.694 32.500 0.039 0.000 0.716 317 K HN 0.696 nan 8.250 nan 0.000 0.444 318 E N 0.462 120.762 120.200 0.167 0.000 2.204 318 E HA -0.166 4.185 4.350 0.002 0.000 0.194 318 E C 0.778 177.480 176.600 0.170 0.000 0.989 318 E CA 1.105 57.590 56.400 0.140 0.000 0.824 318 E CB -0.488 29.264 29.700 0.088 0.000 0.756 318 E HN 0.211 nan 8.360 nan 0.000 0.477 319 N N 0.810 119.645 118.700 0.226 0.000 2.461 319 N HA 0.019 4.760 4.740 0.002 0.000 0.188 319 N C 1.426 177.105 175.510 0.282 0.000 1.134 319 N CA 0.049 53.242 53.050 0.239 0.000 0.878 319 N CB -0.048 38.589 38.487 0.251 0.000 0.972 319 N HN 0.090 nan 8.380 nan 0.000 0.456 320 L N 1.108 122.514 121.223 0.303 0.000 1.963 320 L HA -0.271 4.070 4.340 0.002 0.000 0.220 320 L C 1.797 178.733 176.870 0.110 0.000 1.076 320 L CA 1.926 56.892 54.840 0.208 0.000 0.772 320 L CB -0.356 41.834 42.059 0.218 0.000 0.892 320 L HN -0.009 nan 8.230 nan 0.000 0.435 321 K N -0.071 120.391 120.400 0.104 0.000 2.032 321 K HA -0.124 4.197 4.320 0.002 0.000 0.209 321 K C 2.136 178.781 176.600 0.075 0.000 1.048 321 K CA 1.653 57.983 56.287 0.072 0.000 0.927 321 K CB -1.105 31.435 32.500 0.067 0.000 0.712 321 K HN 0.545 nan 8.250 nan 0.000 0.441 322 A N 1.516 124.392 122.820 0.094 0.000 1.902 322 A HA -0.102 4.219 4.320 0.002 0.000 0.217 322 A C 2.462 180.109 177.584 0.104 0.000 1.181 322 A CA 2.230 54.322 52.037 0.091 0.000 0.623 322 A CB -0.670 18.388 19.000 0.097 0.000 0.818 322 A HN 0.326 nan 8.150 nan 0.000 0.443 323 A N -0.640 122.261 122.820 0.137 0.000 1.845 323 A HA -0.237 4.084 4.320 0.002 0.000 0.215 323 A C 2.120 179.770 177.584 0.111 0.000 1.195 323 A CA 1.714 53.843 52.037 0.154 0.000 0.616 323 A CB -0.784 18.345 19.000 0.216 0.000 0.832 323 A HN 0.631 nan 8.150 nan 0.000 0.443 324 Q N -1.144 118.697 119.800 0.068 0.000 2.133 324 Q HA -0.279 4.062 4.340 0.002 0.000 0.208 324 Q C 2.073 178.132 176.000 0.100 0.000 0.991 324 Q CA 1.815 57.664 55.803 0.076 0.000 0.867 324 Q CB -0.220 28.535 28.738 0.028 0.000 0.911 324 Q HN 0.698 nan 8.270 nan 0.000 0.417 325 E N 0.626 120.865 120.200 0.064 0.000 2.153 325 E HA -0.181 4.170 4.350 0.002 0.000 0.194 325 E C 1.693 178.315 176.600 0.037 0.000 0.988 325 E CA 0.927 57.347 56.400 0.034 0.000 0.811 325 E CB 0.094 29.814 29.700 0.033 0.000 0.746 325 E HN 0.226 nan 8.360 nan 0.000 0.466 326 E N -0.616 119.630 120.200 0.077 0.000 2.077 326 E HA -0.190 4.161 4.350 0.002 0.000 0.193 326 E C 1.927 178.584 176.600 0.095 0.000 0.989 326 E CA 1.043 57.492 56.400 0.082 0.000 0.800 326 E CB -0.613 29.152 29.700 0.108 0.000 0.746 326 E HN 0.454 nan 8.360 nan 0.000 0.452 327 Y N 1.498 121.800 120.300 0.002 0.000 2.200 327 Y HA -0.169 4.382 4.550 0.002 0.000 0.290 327 Y C 2.166 178.054 175.900 -0.019 0.000 1.137 327 Y CA 0.954 59.046 58.100 -0.013 0.000 1.163 327 Y CB -0.535 37.900 38.460 -0.042 0.000 0.988 327 Y HN -0.198 nan 8.280 nan 0.000 0.518 328 V N 1.230 120.951 119.914 -0.322 0.000 2.392 328 V HA -0.331 3.790 4.120 0.002 0.000 0.249 328 V C 2.303 178.247 176.094 -0.250 0.000 1.059 328 V CA 2.412 64.475 62.300 -0.395 0.000 1.051 328 V CB -0.649 31.064 31.823 -0.182 0.000 0.658 328 V HN 0.369 nan 8.190 nan 0.000 0.455 329 K N -0.500 119.821 120.400 -0.132 0.000 2.057 329 K HA -0.097 4.224 4.320 0.002 0.000 0.206 329 K C 2.397 178.934 176.600 -0.104 0.000 1.050 329 K CA 0.890 57.128 56.287 -0.081 0.000 0.935 329 K CB -0.186 32.300 32.500 -0.023 0.000 0.715 329 K HN 0.245 nan 8.250 nan 0.000 0.439 330 R N 0.551 120.985 120.500 -0.109 0.000 2.115 330 R HA 0.021 4.362 4.340 0.002 0.000 0.230 330 R C 2.137 178.299 176.300 -0.229 0.000 1.111 330 R CA 1.178 57.201 56.100 -0.128 0.000 0.976 330 R CB -0.870 29.407 30.300 -0.037 0.000 0.870 330 R HN 0.219 nan 8.270 nan 0.000 0.445 331 A N 1.073 123.729 122.820 -0.272 0.000 1.873 331 A HA -0.071 4.250 4.320 0.002 0.000 0.215 331 A C 2.329 179.776 177.584 -0.228 0.000 1.186 331 A CA 1.022 52.885 52.037 -0.289 0.000 0.616 331 A CB -0.537 18.213 19.000 -0.416 0.000 0.823 331 A HN 0.191 nan 8.150 nan 0.000 0.442 332 L N -0.762 120.351 121.223 -0.182 0.000 2.083 332 L HA -0.184 4.157 4.340 0.002 0.000 0.209 332 L C 3.088 179.888 176.870 -0.116 0.000 1.083 332 L CA 1.001 55.776 54.840 -0.107 0.000 0.752 332 L CB -0.567 41.452 42.059 -0.066 0.000 0.899 332 L HN 0.441 nan 8.230 nan 0.000 0.433 333 A N 0.267 122.975 122.820 -0.187 0.000 1.877 333 A HA -0.196 4.125 4.320 0.002 0.000 0.216 333 A C 2.056 179.311 177.584 -0.549 0.000 1.186 333 A CA 1.809 53.629 52.037 -0.362 0.000 0.620 333 A CB -0.535 18.189 19.000 -0.461 0.000 0.822 333 A HN 0.435 nan 8.150 nan 0.000 0.443 334 N N -0.189 118.191 118.700 -0.533 0.000 2.396 334 N HA -0.092 4.649 4.740 0.002 0.000 0.180 334 N C 1.919 177.237 175.510 -0.319 0.000 1.028 334 N CA 1.238 53.904 53.050 -0.641 0.000 0.893 334 N CB -0.217 37.478 38.487 -1.321 0.000 0.967 334 N HN 0.500 nan 8.380 nan 0.000 0.440 335 S N 0.809 116.417 115.700 -0.153 0.000 2.383 335 S HA 0.054 4.525 4.470 0.002 0.000 0.227 335 S C 1.972 176.602 174.600 0.049 0.000 1.026 335 S CA 0.530 58.769 58.200 0.065 0.000 0.981 335 S CB -0.031 63.194 63.200 0.041 0.000 0.818 335 S HN 0.202 nan 8.310 nan 0.000 0.472 336 L N 0.867 122.097 121.223 0.012 0.000 2.072 336 L HA 0.048 4.389 4.340 0.002 0.000 0.205 336 L C 3.008 179.934 176.870 0.092 0.000 1.079 336 L CA 1.068 55.956 54.840 0.081 0.000 0.752 336 L CB -0.753 41.413 42.059 0.178 0.000 0.906 336 L HN 0.406 nan 8.230 nan 0.000 0.436 337 A N 0.200 123.026 122.820 0.010 0.000 1.908 337 A HA -0.273 4.048 4.320 0.002 0.000 0.218 337 A C 2.334 179.968 177.584 0.084 0.000 1.181 337 A CA 1.772 53.828 52.037 0.031 0.000 0.627 337 A CB -1.214 17.705 19.000 -0.136 0.000 0.818 337 A HN 0.719 nan 8.150 nan 0.000 0.445 338 C N -1.590 117.775 119.300 0.109 0.000 2.511 338 C HA 0.210 4.671 4.460 0.002 0.000 0.277 338 C C 1.591 176.651 174.990 0.116 0.000 1.451 338 C CA 0.551 59.663 59.018 0.156 0.000 1.735 338 C CB -1.668 26.209 27.740 0.228 0.000 1.704 338 C HN 0.622 nan 8.230 nan 0.000 0.571 339 Q N 0.047 119.906 119.800 0.098 0.000 2.164 339 Q HA 0.275 4.616 4.340 0.002 0.000 0.226 339 Q C 1.434 177.481 176.000 0.079 0.000 0.813 339 Q CA 0.422 56.272 55.803 0.080 0.000 0.978 339 Q CB 0.878 29.656 28.738 0.068 0.000 1.149 339 Q HN 0.719 nan 8.270 nan 0.000 0.489 340 G N 2.263 111.118 108.800 0.092 0.000 2.179 340 G HA2 -0.315 3.646 3.960 0.002 0.000 0.257 340 G HA3 -0.315 3.646 3.960 0.002 0.000 0.257 340 G C 0.382 175.332 174.900 0.082 0.000 1.010 340 G CA 0.631 45.783 45.100 0.087 0.000 0.736 340 G HN 0.268 nan 8.290 nan 0.000 0.513 341 K N -0.832 119.627 120.400 0.098 0.000 2.537 341 K HA 0.258 4.579 4.320 0.002 0.000 0.206 341 K C -0.220 176.452 176.600 0.120 0.000 1.041 341 K CA -0.550 55.787 56.287 0.083 0.000 1.090 341 K CB 0.706 33.246 32.500 0.067 0.000 0.833 341 K HN 0.346 nan 8.250 nan 0.000 0.493 342 Y N 2.152 122.451 120.300 -0.003 0.000 2.593 342 Y HA 0.143 4.694 4.550 0.002 0.000 0.331 342 Y C -0.651 175.236 175.900 -0.021 0.000 0.986 342 Y CA -0.562 57.529 58.100 -0.015 0.000 1.262 342 Y CB 0.613 39.059 38.460 -0.023 0.000 1.098 342 Y HN -0.018 nan 8.280 nan 0.000 0.506 343 T N 4.283 118.633 114.554 -0.339 0.000 3.133 343 T HA 0.399 4.750 4.350 0.002 0.000 0.368 343 T C -2.610 171.880 174.700 -0.350 0.000 1.190 343 T CA -1.713 60.202 62.100 -0.308 0.000 1.282 343 T CB 0.344 69.135 68.868 -0.128 0.000 1.042 343 T HN 0.351 nan 8.240 nan 0.000 0.536 344 P HA 0.190 nan 4.420 nan 0.000 0.262 344 P C 0.322 177.514 177.300 -0.180 0.000 1.182 344 P CA -0.022 62.873 63.100 -0.340 0.000 0.761 344 P CB 0.408 31.905 31.700 -0.339 0.000 0.795 345 S N 1.616 117.242 115.700 -0.123 0.000 2.564 345 S HA 0.589 5.060 4.470 0.002 0.000 0.278 345 S C 0.585 175.150 174.600 -0.059 0.000 1.333 345 S CA 0.205 58.359 58.200 -0.077 0.000 1.048 345 S CB 0.585 63.752 63.200 -0.056 0.000 0.900 345 S HN 0.982 nan 8.310 nan 0.000 0.505 346 G N 1.931 110.705 108.800 -0.044 0.000 2.331 346 G HA2 0.103 4.064 3.960 0.002 0.000 0.402 346 G HA3 0.103 4.064 3.960 0.002 0.000 0.402 346 G C -0.833 174.052 174.900 -0.025 0.000 1.275 346 G CA -0.511 44.571 45.100 -0.031 0.000 1.003 346 G HN 1.164 nan 8.290 nan 0.000 0.500 347 Q N -0.133 119.658 119.800 -0.015 0.000 2.479 347 Q HA 0.564 4.905 4.340 0.002 0.000 0.267 347 Q C 0.235 176.232 176.000 -0.005 0.000 1.071 347 Q CA 0.574 56.373 55.803 -0.007 0.000 0.935 347 Q CB 0.937 29.675 28.738 -0.001 0.000 1.295 347 Q HN 2.275 nan 8.270 nan 0.000 0.476 356 L N 1.208 122.480 121.223 0.082 0.000 2.109 356 L HA 0.383 4.724 4.340 0.002 0.000 0.207 356 L C 1.091 177.855 176.870 -0.177 0.000 1.086 356 L CA 2.080 56.871 54.840 -0.081 0.000 0.760 356 L CB -0.551 41.362 42.059 -0.243 0.000 0.910 356 L HN 0.328 nan 8.230 nan 0.000 0.437 357 F N -0.918 119.057 119.950 0.043 0.000 2.811 357 F HA 0.089 4.617 4.527 0.002 0.000 0.301 357 F C 1.787 177.607 175.800 0.033 0.000 1.151 357 F CA 0.135 58.149 58.000 0.022 0.000 1.412 357 F CB -0.176 38.824 39.000 -0.000 0.000 1.113 357 F HN 0.046 nan 8.300 nan 0.000 0.579 358 I N -1.315 119.365 120.570 0.184 0.000 3.526 358 I HA 0.024 4.195 4.170 0.002 0.000 0.294 358 I C 1.466 177.678 176.117 0.159 0.000 1.229 358 I CA 0.377 61.773 61.300 0.159 0.000 1.408 358 I CB -1.134 36.931 38.000 0.109 0.000 1.127 358 I HN 0.019 nan 8.210 nan 0.000 0.439 359 S N 2.304 118.065 115.700 0.102 0.000 2.606 359 S HA -0.048 4.423 4.470 0.002 0.000 0.257 359 S C 1.114 175.759 174.600 0.074 0.000 1.327 359 S CA 0.212 58.432 58.200 0.034 0.000 0.984 359 S CB 0.030 63.233 63.200 0.006 0.000 0.941 359 S HN 0.481 nan 8.310 nan 0.000 0.576 360 N N -0.258 118.374 118.700 -0.114 0.000 2.520 360 N HA -0.153 4.588 4.740 0.002 0.000 0.185 360 N C 1.165 176.685 175.510 0.017 0.000 1.068 360 N CA 1.041 54.034 53.050 -0.095 0.000 0.911 360 N CB -0.518 37.819 38.487 -0.250 0.000 0.961 360 N HN 0.690 nan 8.380 nan 0.000 0.446 361 H N -0.073 119.048 119.070 0.086 0.000 2.495 361 H HA 0.176 4.733 4.556 0.002 0.000 0.287 361 H C 1.572 176.904 175.328 0.008 0.000 1.033 361 H CA 1.046 57.106 56.048 0.021 0.000 1.307 361 H CB -0.089 29.639 29.762 -0.056 0.000 1.401 361 H HN 0.534 nan 8.280 nan 0.000 0.555 362 A N -0.036 122.862 122.820 0.130 0.000 2.238 362 A HA 0.102 4.423 4.320 0.002 0.000 0.208 362 A C 0.071 177.548 177.584 -0.178 0.000 1.177 362 A CA 0.068 52.079 52.037 -0.043 0.000 0.804 362 A CB -0.325 18.629 19.000 -0.077 0.000 0.823 362 A HN 0.187 nan 8.150 nan 0.000 0.482 363 Y N 0.000 120.310 120.300 0.016 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 363 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 363 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758