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 1ogh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILSDKDIID YVTSKRIIIK PFNKDFVGPC SYDVTLGDEF IIYDDEVYDL DATA SEQUENCE SKELNYKRIK IKNSILVCPL NYNLTEEKIN YFKEKYNVDY VVEGGVLGTT DATA SEQUENCE NEYIELPNDI SAQYQGRSSL GRVFLTSHQT AGWIDAGFKG KITLEIVAFD DATA SEQUENCE KPVILYKNQR IGQLIFSKLL SPADV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 I N 2.949 123.556 120.570 0.062 0.000 2.365 2 I HA 0.313 4.481 4.170 -0.004 0.000 0.291 2 I C 0.054 176.201 176.117 0.051 0.000 1.004 2 I CA -0.739 60.607 61.300 0.076 0.000 1.311 2 I CB 0.810 38.852 38.000 0.071 0.000 1.401 2 I HN 0.592 nan 8.210 nan 0.000 0.491 3 L N 5.863 127.115 121.223 0.048 0.000 2.513 3 L HA -0.003 4.335 4.340 -0.004 0.000 0.272 3 L C 1.136 178.033 176.870 0.045 0.000 1.187 3 L CA 0.652 55.490 54.840 -0.003 0.000 0.895 3 L CB 0.092 42.097 42.059 -0.090 0.000 1.147 3 L HN 0.805 nan 8.230 nan 0.000 0.483 4 S N 1.124 116.845 115.700 0.034 0.000 2.634 4 S HA 0.142 4.609 4.470 -0.004 0.000 0.261 4 S C 1.037 175.678 174.600 0.069 0.000 1.271 4 S CA -0.135 58.096 58.200 0.052 0.000 0.985 4 S CB 0.652 63.878 63.200 0.044 0.000 0.968 4 S HN 0.700 nan 8.310 nan 0.000 0.568 5 D N 1.477 121.926 120.400 0.081 0.000 2.154 5 D HA -0.330 4.308 4.640 -0.004 0.000 0.190 5 D C 1.660 178.018 176.300 0.096 0.000 1.003 5 D CA 2.341 56.403 54.000 0.103 0.000 0.849 5 D CB -0.633 40.221 40.800 0.090 0.000 0.942 5 D HN 0.846 nan 8.370 nan 0.000 0.446 6 K N 0.093 120.537 120.400 0.074 0.000 2.211 6 K HA -0.098 4.220 4.320 -0.004 0.000 0.203 6 K C 1.332 177.977 176.600 0.074 0.000 1.050 6 K CA 1.309 57.639 56.287 0.071 0.000 0.945 6 K CB -0.097 32.437 32.500 0.058 0.000 0.732 6 K HN 0.065 nan 8.250 nan 0.000 0.451 7 D N 1.642 122.081 120.400 0.064 0.000 2.117 7 D HA -0.064 4.574 4.640 -0.004 0.000 0.198 7 D C 2.109 178.425 176.300 0.028 0.000 0.982 7 D CA 1.023 55.065 54.000 0.069 0.000 0.828 7 D CB -0.115 40.676 40.800 -0.015 0.000 0.967 7 D HN 0.255 nan 8.370 nan 0.000 0.464 8 I N 1.006 121.562 120.570 -0.024 0.000 2.163 8 I HA -0.251 3.917 4.170 -0.004 0.000 0.243 8 I C 2.465 178.571 176.117 -0.019 0.000 1.085 8 I CA 0.824 62.074 61.300 -0.083 0.000 1.347 8 I CB -0.174 37.855 38.000 0.049 0.000 1.044 8 I HN -0.071 nan 8.210 nan 0.000 0.408 9 I N 0.542 121.152 120.570 0.066 0.000 2.208 9 I HA -0.317 3.850 4.170 -0.004 0.000 0.245 9 I C 2.096 178.210 176.117 -0.004 0.000 1.097 9 I CA 1.402 62.735 61.300 0.055 0.000 1.363 9 I CB -0.461 37.606 38.000 0.113 0.000 1.051 9 I HN 0.234 nan 8.210 nan 0.000 0.413 10 D N 0.087 120.518 120.400 0.051 0.000 2.097 10 D HA -0.196 4.442 4.640 -0.004 0.000 0.195 10 D C 2.153 178.455 176.300 0.004 0.000 0.989 10 D CA 1.645 55.665 54.000 0.034 0.000 0.827 10 D CB -0.365 40.487 40.800 0.086 0.000 0.966 10 D HN 0.393 nan 8.370 nan 0.000 0.456 11 Y N 0.388 120.595 120.300 -0.155 0.000 2.242 11 Y HA -0.137 4.411 4.550 -0.004 0.000 0.291 11 Y C 2.497 178.251 175.900 -0.244 0.000 1.137 11 Y CA 0.269 58.255 58.100 -0.189 0.000 1.181 11 Y CB -0.002 38.323 38.460 -0.226 0.000 0.989 11 Y HN -0.166 nan 8.280 nan 0.000 0.527 12 V N -0.911 118.898 119.914 -0.175 0.000 2.427 12 V HA -0.264 3.853 4.120 -0.004 0.000 0.248 12 V C 2.114 178.028 176.094 -0.301 0.000 1.051 12 V CA 2.266 64.347 62.300 -0.366 0.000 1.048 12 V CB -0.834 30.549 31.823 -0.734 0.000 0.666 12 V HN 0.426 nan 8.190 nan 0.000 0.456 13 T N 0.619 115.040 114.554 -0.223 0.000 2.746 13 T HA -0.148 4.199 4.350 -0.004 0.000 0.267 13 T C 1.847 176.468 174.700 -0.132 0.000 1.039 13 T CA 1.910 63.915 62.100 -0.159 0.000 1.142 13 T CB -0.289 68.518 68.868 -0.100 0.000 0.866 13 T HN 0.692 nan 8.240 nan 0.000 0.444 14 S N 0.534 116.152 115.700 -0.136 0.000 2.593 14 S HA 0.126 4.594 4.470 -0.004 0.000 0.217 14 S C 0.632 175.158 174.600 -0.123 0.000 0.966 14 S CA -0.118 58.005 58.200 -0.130 0.000 0.914 14 S CB -0.201 62.902 63.200 -0.161 0.000 0.776 14 S HN 0.356 nan 8.310 nan 0.000 0.523 15 K N 0.298 120.622 120.400 -0.126 0.000 3.341 15 K HA -0.206 4.112 4.320 -0.004 0.000 0.305 15 K C 0.771 177.319 176.600 -0.086 0.000 1.270 15 K CA 1.021 57.247 56.287 -0.102 0.000 0.897 15 K CB -2.003 30.453 32.500 -0.073 0.000 1.264 15 K HN 0.568 nan 8.250 nan 0.000 0.468 16 R N 0.248 120.684 120.500 -0.107 0.000 2.075 16 R HA 0.106 4.444 4.340 -0.004 0.000 0.232 16 R C 1.156 177.456 176.300 0.001 0.000 1.126 16 R CA 1.079 57.135 56.100 -0.073 0.000 0.963 16 R CB 0.031 30.222 30.300 -0.182 0.000 0.858 16 R HN 0.205 nan 8.270 nan 0.000 0.435 17 I N 1.830 122.388 120.570 -0.021 0.000 2.362 17 I HA 0.204 4.372 4.170 -0.004 0.000 0.289 17 I C -0.431 175.618 176.117 -0.113 0.000 0.994 17 I CA -0.727 60.530 61.300 -0.072 0.000 1.158 17 I CB 1.933 39.802 38.000 -0.219 0.000 1.315 17 I HN -0.056 nan 8.210 nan 0.000 0.451 18 I N 7.511 128.044 120.570 -0.063 0.000 2.342 18 I HA 0.385 4.553 4.170 -0.004 0.000 0.291 18 I C -0.006 176.092 176.117 -0.032 0.000 1.010 18 I CA -0.238 61.037 61.300 -0.043 0.000 1.308 18 I CB 0.992 39.006 38.000 0.024 0.000 1.400 18 I HN 0.421 nan 8.210 nan 0.000 0.488 19 I N 6.907 127.458 120.570 -0.032 0.000 2.468 19 I HA 0.330 4.498 4.170 -0.004 0.000 0.285 19 I C -0.408 175.799 176.117 0.149 0.000 1.039 19 I CA -0.604 60.724 61.300 0.046 0.000 1.074 19 I CB 1.534 39.508 38.000 -0.044 0.000 1.228 19 I HN 0.408 nan 8.210 nan 0.000 0.436 20 K N 7.509 128.039 120.400 0.216 0.000 2.578 20 K HA 0.465 4.782 4.320 -0.004 0.000 0.250 20 K C -2.689 174.040 176.600 0.216 0.000 0.955 20 K CA -1.558 54.857 56.287 0.214 0.000 0.825 20 K CB 2.564 35.188 32.500 0.206 0.000 1.151 20 K HN 0.216 nan 8.250 nan 0.000 0.432 21 P HA 0.146 nan 4.420 nan 0.000 0.274 21 P C -1.053 176.405 177.300 0.263 0.000 1.246 21 P CA -0.405 62.804 63.100 0.181 0.000 0.795 21 P CB 0.598 32.372 31.700 0.124 0.000 1.006 22 F N 1.482 121.472 119.950 0.068 0.000 2.482 22 F HA 0.501 5.025 4.527 -0.004 0.000 0.331 22 F C -0.619 175.193 175.800 0.020 0.000 1.115 22 F CA -0.768 57.277 58.000 0.076 0.000 0.955 22 F CB 1.407 40.404 39.000 -0.004 0.000 1.136 22 F HN 0.131 nan 8.300 nan 0.000 0.452 23 N N 5.298 123.547 118.700 -0.752 0.000 2.491 23 N HA 0.166 4.903 4.740 -0.004 0.000 0.274 23 N C 0.367 175.260 175.510 -1.027 0.000 1.023 23 N CA -0.484 52.039 53.050 -0.880 0.000 0.902 23 N CB 1.596 39.325 38.487 -1.262 0.000 1.267 23 N HN 0.849 nan 8.380 nan 0.000 0.503 24 K N 1.813 121.743 120.400 -0.783 0.000 2.211 24 K HA -0.107 4.211 4.320 -0.004 0.000 0.204 24 K C -0.019 176.465 176.600 -0.193 0.000 1.047 24 K CA 1.272 57.321 56.287 -0.397 0.000 0.935 24 K CB 0.168 32.648 32.500 -0.032 0.000 0.728 24 K HN 0.282 nan 8.250 nan 0.000 0.452 25 D N 0.234 120.492 120.400 -0.238 0.000 2.350 25 D HA -0.084 4.554 4.640 -0.004 0.000 0.216 25 D C 0.957 177.305 176.300 0.081 0.000 0.968 25 D CA 0.658 54.610 54.000 -0.080 0.000 0.894 25 D CB -0.043 40.710 40.800 -0.078 0.000 0.909 25 D HN 0.246 nan 8.370 nan 0.000 0.520 26 F N 0.507 120.296 119.950 -0.269 0.000 2.797 26 F HA 0.081 4.606 4.527 -0.004 0.000 0.302 26 F C 0.861 176.437 175.800 -0.373 0.000 1.130 26 F CA -0.571 57.169 58.000 -0.434 0.000 1.387 26 F CB -0.509 37.995 39.000 -0.827 0.000 1.107 26 F HN -0.300 nan 8.300 nan 0.000 0.577 27 V N 0.911 120.876 119.914 0.085 0.000 2.439 27 V HA 0.436 4.553 4.120 -0.004 0.000 0.271 27 V C 0.930 177.085 176.094 0.102 0.000 1.040 27 V CA -0.425 61.998 62.300 0.206 0.000 1.002 27 V CB 0.244 32.239 31.823 0.287 0.000 1.000 27 V HN 0.228 nan 8.190 nan 0.000 0.477 28 G N 5.484 114.331 108.800 0.079 0.000 2.537 28 G HA2 0.455 4.413 3.960 -0.004 0.000 0.297 28 G HA3 0.455 4.413 3.960 -0.004 0.000 0.297 28 G C -1.664 173.270 174.900 0.058 0.000 1.310 28 G CA -1.112 44.011 45.100 0.038 0.000 1.027 28 G HN 0.548 nan 8.290 nan 0.000 0.505 29 P HA -0.050 nan 4.420 nan 0.000 0.216 29 P C 0.990 178.319 177.300 0.048 0.000 1.150 29 P CA 1.700 64.821 63.100 0.035 0.000 0.843 29 P CB 0.028 31.737 31.700 0.014 0.000 0.787 30 C N -4.088 115.240 119.300 0.047 0.000 3.364 30 C HA 0.710 5.168 4.460 -0.004 0.000 0.298 30 C C -0.045 174.987 174.990 0.069 0.000 2.497 30 C CA -0.471 58.585 59.018 0.063 0.000 1.389 30 C CB -0.964 26.799 27.740 0.038 0.000 2.592 30 C HN 0.239 nan 8.230 nan 0.000 0.509 31 S N -0.676 115.087 115.700 0.105 0.000 2.636 31 S HA 0.737 5.204 4.470 -0.004 0.000 0.266 31 S C -1.735 173.001 174.600 0.227 0.000 1.147 31 S CA -0.506 57.756 58.200 0.103 0.000 0.815 31 S CB 1.626 64.800 63.200 -0.043 0.000 1.119 31 S HN 1.096 nan 8.310 nan 0.000 0.470 32 Y N 1.212 121.581 120.300 0.115 0.000 2.346 32 Y HA 0.513 5.061 4.550 -0.004 0.000 0.332 32 Y C -1.314 174.621 175.900 0.058 0.000 0.985 32 Y CA -0.575 57.636 58.100 0.185 0.000 1.112 32 Y CB 1.354 40.055 38.460 0.402 0.000 1.170 32 Y HN 0.767 nan 8.280 nan 0.000 0.447 33 D N 5.069 125.130 120.400 -0.567 0.000 2.389 33 D HA 0.323 4.960 4.640 -0.004 0.000 0.247 33 D C -0.220 175.773 176.300 -0.511 0.000 1.128 33 D CA 0.425 54.099 54.000 -0.543 0.000 0.884 33 D CB 1.462 41.826 40.800 -0.728 0.000 1.194 33 D HN 0.417 nan 8.370 nan 0.000 0.441 34 V N -0.606 119.184 119.914 -0.207 0.000 3.019 34 V HA 0.865 4.982 4.120 -0.004 0.000 0.317 34 V C 0.170 176.208 176.094 -0.093 0.000 1.094 34 V CA -0.871 61.427 62.300 -0.003 0.000 1.000 34 V CB 1.778 33.708 31.823 0.179 0.000 1.060 34 V HN 0.629 nan 8.190 nan 0.000 0.443 35 T N 0.244 114.802 114.554 0.006 0.000 2.924 35 T HA 0.716 5.064 4.350 -0.004 0.000 0.291 35 T C -0.747 173.969 174.700 0.027 0.000 1.045 35 T CA -0.663 61.434 62.100 -0.006 0.000 1.015 35 T CB 1.696 70.592 68.868 0.047 0.000 1.103 35 T HN 0.982 nan 8.240 nan 0.000 0.496 36 L N 2.375 123.613 121.223 0.025 0.000 2.319 36 L HA 0.651 4.988 4.340 -0.004 0.000 0.280 36 L C 0.732 177.598 176.870 -0.007 0.000 1.099 36 L CA 0.275 55.124 54.840 0.014 0.000 0.828 36 L CB 0.231 42.331 42.059 0.068 0.000 1.150 36 L HN 1.032 nan 8.230 nan 0.000 0.442 37 G N 2.570 111.311 108.800 -0.099 0.000 2.599 37 G HA2 0.252 4.210 3.960 -0.004 0.000 0.264 37 G HA3 0.252 4.210 3.960 -0.004 0.000 0.264 37 G C 0.153 174.943 174.900 -0.184 0.000 1.200 37 G CA 0.189 45.213 45.100 -0.127 0.000 0.896 37 G HN 0.827 nan 8.290 nan 0.000 0.536 38 D N -1.352 118.986 120.400 -0.103 0.000 2.339 38 D HA 0.015 4.653 4.640 -0.004 0.000 0.217 38 D C 0.384 176.656 176.300 -0.047 0.000 1.050 38 D CA 0.238 54.242 54.000 0.005 0.000 0.856 38 D CB 0.252 41.090 40.800 0.063 0.000 0.922 38 D HN 0.444 nan 8.370 nan 0.000 0.518 39 E N -0.181 119.839 120.200 -0.301 0.000 2.166 39 E HA 0.464 4.811 4.350 -0.004 0.000 0.275 39 E C -0.928 175.338 176.600 -0.557 0.000 0.941 39 E CA -0.631 55.624 56.400 -0.241 0.000 0.784 39 E CB 1.435 31.044 29.700 -0.152 0.000 1.115 39 E HN 0.023 nan 8.360 nan 0.000 0.399 40 F N 1.443 121.340 119.950 -0.088 0.000 2.588 40 F HA 0.516 5.041 4.527 -0.003 0.000 0.314 40 F C -0.059 175.697 175.800 -0.074 0.000 1.069 40 F CA -0.842 57.106 58.000 -0.086 0.000 0.931 40 F CB 1.361 40.295 39.000 -0.110 0.000 1.260 40 F HN 0.238 nan 8.300 nan 0.000 0.465 41 I N 3.600 124.245 120.570 0.125 0.000 2.433 41 I HA 0.520 4.687 4.170 -0.004 0.000 0.292 41 I C -0.860 175.416 176.117 0.265 0.000 1.001 41 I CA -0.802 60.558 61.300 0.099 0.000 1.119 41 I CB 1.832 39.734 38.000 -0.163 0.000 1.289 41 I HN 0.463 nan 8.210 nan 0.000 0.438 42 I N 3.309 124.090 120.570 0.351 0.000 2.465 42 I HA 0.474 4.642 4.170 -0.004 0.000 0.291 42 I C -1.173 175.214 176.117 0.450 0.000 1.014 42 I CA -0.821 60.711 61.300 0.386 0.000 1.093 42 I CB 1.670 39.813 38.000 0.239 0.000 1.267 42 I HN 0.430 nan 8.210 nan 0.000 0.431 43 Y N 6.252 126.656 120.300 0.174 0.000 2.336 43 Y HA 0.317 4.865 4.550 -0.004 0.000 0.331 43 Y C 0.355 176.138 175.900 -0.193 0.000 1.211 43 Y CA -0.384 57.529 58.100 -0.312 0.000 1.346 43 Y CB 1.019 39.257 38.460 -0.370 0.000 1.271 43 Y HN 0.795 nan 8.280 nan 0.000 0.538 44 D N 1.493 121.477 120.400 -0.693 0.000 2.692 44 D HA 0.106 4.743 4.640 -0.004 0.000 0.290 44 D C -0.902 174.986 176.300 -0.687 0.000 1.455 44 D CA -0.258 53.435 54.000 -0.512 0.000 0.796 44 D CB -0.282 40.382 40.800 -0.226 0.000 1.131 44 D HN 0.326 nan 8.370 nan 0.000 0.467 45 D N 0.713 120.314 120.400 -1.331 0.000 2.388 45 D HA 0.074 4.711 4.640 -0.004 0.000 0.254 45 D C 1.144 177.125 176.300 -0.532 0.000 1.111 45 D CA -0.454 53.036 54.000 -0.851 0.000 0.993 45 D CB 1.971 42.303 40.800 -0.780 0.000 1.118 45 D HN 0.112 nan 8.370 nan 0.000 0.502 46 E N -0.321 119.721 120.200 -0.264 0.000 2.072 46 E HA -0.038 4.310 4.350 -0.004 0.000 0.190 46 E C 0.405 176.955 176.600 -0.084 0.000 0.982 46 E CA 0.603 56.919 56.400 -0.141 0.000 0.803 46 E CB 0.439 30.087 29.700 -0.086 0.000 0.755 46 E HN 0.300 nan 8.360 nan 0.000 0.453 47 V N -2.102 117.786 119.914 -0.044 0.000 3.130 47 V HA 0.422 4.540 4.120 -0.004 0.000 0.310 47 V C -1.410 174.728 176.094 0.073 0.000 1.158 47 V CA -1.123 61.186 62.300 0.014 0.000 1.029 47 V CB 1.147 32.999 31.823 0.049 0.000 1.057 47 V HN -0.002 nan 8.190 nan 0.000 0.436 48 Y N 1.577 121.938 120.300 0.101 0.000 2.404 48 Y HA 0.650 5.198 4.550 -0.004 0.000 0.344 48 Y C 0.037 175.940 175.900 0.005 0.000 0.970 48 Y CA -0.142 57.946 58.100 -0.021 0.000 1.180 48 Y CB 1.008 39.359 38.460 -0.181 0.000 1.138 48 Y HN 0.825 nan 8.280 nan 0.000 0.510 49 D N 4.177 124.684 120.400 0.179 0.000 2.462 49 D HA 0.218 4.856 4.640 -0.004 0.000 0.245 49 D C 0.210 176.570 176.300 0.100 0.000 1.122 49 D CA -0.265 53.803 54.000 0.113 0.000 0.864 49 D CB 1.031 41.884 40.800 0.089 0.000 1.098 49 D HN 0.585 nan 8.370 nan 0.000 0.541 50 L N 2.436 123.702 121.223 0.072 0.000 2.551 50 L HA -0.057 4.281 4.340 -0.004 0.000 0.228 50 L C 2.066 178.969 176.870 0.054 0.000 1.153 50 L CA 0.547 55.422 54.840 0.058 0.000 0.851 50 L CB -0.222 41.853 42.059 0.028 0.000 0.959 50 L HN 0.360 nan 8.230 nan 0.000 0.451 51 S N -1.301 114.430 115.700 0.052 0.000 2.561 51 S HA 0.021 4.488 4.470 -0.004 0.000 0.225 51 S C 0.821 175.452 174.600 0.052 0.000 0.977 51 S CA 0.096 58.323 58.200 0.046 0.000 0.926 51 S CB 0.026 63.249 63.200 0.038 0.000 0.769 51 S HN 0.270 nan 8.310 nan 0.000 0.533 52 K N 0.932 121.372 120.400 0.066 0.000 2.295 52 K HA 0.433 4.751 4.320 -0.004 0.000 0.239 52 K C -0.695 175.959 176.600 0.091 0.000 0.991 52 K CA -0.811 55.518 56.287 0.070 0.000 0.845 52 K CB 0.832 33.373 32.500 0.069 0.000 1.197 52 K HN 0.072 nan 8.250 nan 0.000 0.441 53 E N 1.871 122.124 120.200 0.088 0.000 2.316 53 E HA 0.168 4.516 4.350 -0.004 0.000 0.275 53 E C -0.240 176.448 176.600 0.147 0.000 1.029 53 E CA -0.153 56.314 56.400 0.111 0.000 0.871 53 E CB 0.638 30.392 29.700 0.090 0.000 1.022 53 E HN 0.332 nan 8.360 nan 0.000 0.418 54 L N 3.468 124.820 121.223 0.215 0.000 2.305 54 L HA 0.228 4.565 4.340 -0.004 0.000 0.281 54 L C 0.611 177.631 176.870 0.250 0.000 1.085 54 L CA -0.590 54.429 54.840 0.299 0.000 0.813 54 L CB 0.527 42.802 42.059 0.360 0.000 1.157 54 L HN 0.180 nan 8.230 nan 0.000 0.436 55 N N 2.887 121.637 118.700 0.082 0.000 2.472 55 N HA 0.397 5.135 4.740 -0.004 0.000 0.277 55 N C -1.152 174.306 175.510 -0.085 0.000 1.081 55 N CA -0.021 53.022 53.050 -0.010 0.000 0.973 55 N CB 1.390 39.800 38.487 -0.129 0.000 1.105 55 N HN 0.373 nan 8.380 nan 0.000 0.470 56 Y N -0.131 120.217 120.300 0.079 0.000 2.588 56 Y HA 0.262 4.810 4.550 -0.004 0.000 0.343 56 Y C -0.032 175.903 175.900 0.058 0.000 1.065 56 Y CA -1.077 57.089 58.100 0.110 0.000 1.038 56 Y CB 1.980 40.535 38.460 0.159 0.000 1.297 56 Y HN 0.322 nan 8.280 nan 0.000 0.467 57 K N 1.594 122.139 120.400 0.241 0.000 2.208 57 K HA 0.695 5.012 4.320 -0.004 0.000 0.247 57 K C -1.133 175.550 176.600 0.139 0.000 0.953 57 K CA -1.132 55.245 56.287 0.150 0.000 0.837 57 K CB 2.705 35.266 32.500 0.101 0.000 1.131 57 K HN 0.640 nan 8.250 nan 0.000 0.431 58 R N 2.581 123.129 120.500 0.079 0.000 2.393 58 R HA 0.336 4.674 4.340 -0.004 0.000 0.310 58 R C -0.891 175.415 176.300 0.011 0.000 0.968 58 R CA -0.663 55.462 56.100 0.043 0.000 0.867 58 R CB 0.817 31.131 30.300 0.024 0.000 1.124 58 R HN 0.604 nan 8.270 nan 0.000 0.450 59 I N 3.774 124.334 120.570 -0.017 0.000 2.474 59 I HA 0.353 4.520 4.170 -0.004 0.000 0.294 59 I C -0.403 175.710 176.117 -0.006 0.000 1.005 59 I CA -0.660 60.576 61.300 -0.107 0.000 1.113 59 I CB 1.692 39.460 38.000 -0.386 0.000 1.289 59 I HN 0.620 nan 8.210 nan 0.000 0.436 60 K N 7.156 127.551 120.400 -0.009 0.000 2.376 60 K HA 0.652 4.969 4.320 -0.004 0.000 0.257 60 K C -0.880 175.750 176.600 0.050 0.000 0.939 60 K CA -0.550 55.767 56.287 0.050 0.000 0.809 60 K CB 1.959 34.477 32.500 0.030 0.000 1.121 60 K HN 0.651 nan 8.250 nan 0.000 0.425 61 I N 0.752 121.388 120.570 0.109 0.000 2.577 61 I HA 0.352 4.519 4.170 -0.004 0.000 0.305 61 I C 0.821 176.994 176.117 0.092 0.000 0.986 61 I CA -0.780 60.574 61.300 0.090 0.000 1.189 61 I CB 1.932 39.987 38.000 0.092 0.000 1.355 61 I HN 0.700 nan 8.210 nan 0.000 0.476 62 K N 3.405 123.853 120.400 0.079 0.000 2.044 62 K HA 0.018 4.336 4.320 -0.004 0.000 0.204 62 K C 0.897 177.548 176.600 0.086 0.000 1.049 62 K CA 1.961 58.293 56.287 0.074 0.000 0.945 62 K CB 0.134 32.673 32.500 0.065 0.000 0.724 62 K HN 0.898 nan 8.250 nan 0.000 0.440 63 N N -1.624 117.133 118.700 0.094 0.000 2.509 63 N HA 0.007 4.745 4.740 -0.004 0.000 0.254 63 N C -0.979 174.605 175.510 0.124 0.000 1.064 63 N CA 0.070 53.191 53.050 0.120 0.000 0.865 63 N CB 1.391 39.954 38.487 0.126 0.000 1.659 63 N HN 0.093 nan 8.380 nan 0.000 0.495 64 S N -0.243 115.488 115.700 0.051 0.000 2.565 64 S HA 0.597 5.065 4.470 -0.004 0.000 0.269 64 S C -1.577 172.955 174.600 -0.114 0.000 1.153 64 S CA -0.873 57.281 58.200 -0.077 0.000 0.835 64 S CB 1.879 64.966 63.200 -0.190 0.000 1.122 64 S HN 0.132 nan 8.310 nan 0.000 0.462 65 I N 1.326 121.763 120.570 -0.221 0.000 2.619 65 I HA 0.609 4.777 4.170 -0.004 0.000 0.292 65 I C -1.979 173.969 176.117 -0.283 0.000 1.100 65 I CA -1.287 59.873 61.300 -0.233 0.000 1.043 65 I CB 1.809 39.568 38.000 -0.401 0.000 1.239 65 I HN 0.793 nan 8.210 nan 0.000 0.420 66 L N 8.463 129.532 121.223 -0.256 0.000 2.257 66 L HA 0.500 4.838 4.340 -0.004 0.000 0.290 66 L C -1.071 175.608 176.870 -0.318 0.000 1.044 66 L CA -0.237 54.397 54.840 -0.344 0.000 0.810 66 L CB 1.419 43.226 42.059 -0.420 0.000 1.193 66 L HN 0.357 nan 8.230 nan 0.000 0.425 67 V N 5.168 124.890 119.914 -0.320 0.000 2.333 67 V HA 0.324 4.441 4.120 -0.004 0.000 0.274 67 V C -0.108 175.795 176.094 -0.318 0.000 1.028 67 V CA -0.515 61.626 62.300 -0.266 0.000 0.851 67 V CB 0.885 32.580 31.823 -0.213 0.000 1.000 67 V HN 0.849 nan 8.190 nan 0.000 0.456 68 C N 7.136 126.243 119.300 -0.322 0.000 2.366 68 C HA 0.519 4.977 4.460 -0.004 0.000 0.345 68 C C -2.097 172.762 174.990 -0.218 0.000 1.209 68 C CA -1.421 57.342 59.018 -0.425 0.000 2.050 68 C CB 1.246 28.645 27.740 -0.569 0.000 2.359 68 C HN 0.595 nan 8.230 nan 0.000 0.527 69 P HA 0.062 nan 4.420 nan 0.000 0.268 69 P C -0.213 177.135 177.300 0.080 0.000 1.208 69 P CA -0.279 62.819 63.100 -0.003 0.000 0.777 69 P CB 0.315 32.076 31.700 0.101 0.000 0.875 70 L N 3.162 124.432 121.223 0.078 0.000 2.543 70 L HA -0.075 4.263 4.340 -0.004 0.000 0.285 70 L C 0.368 177.318 176.870 0.133 0.000 1.236 70 L CA 0.900 55.801 54.840 0.103 0.000 0.871 70 L CB -1.256 40.866 42.059 0.104 0.000 1.121 70 L HN 0.545 nan 8.230 nan 0.000 0.501 71 N N 2.173 120.947 118.700 0.123 0.000 2.758 71 N HA -0.305 4.433 4.740 -0.004 0.000 0.248 71 N C -0.132 175.452 175.510 0.124 0.000 1.076 71 N CA 0.840 53.952 53.050 0.102 0.000 0.696 71 N CB -1.584 36.945 38.487 0.070 0.000 0.979 71 N HN 0.659 nan 8.380 nan 0.000 0.550 72 Y N 1.309 121.635 120.300 0.042 0.000 2.490 72 Y HA 0.134 4.682 4.550 -0.003 0.000 0.281 72 Y C 1.113 177.046 175.900 0.056 0.000 1.174 72 Y CA 0.530 58.665 58.100 0.058 0.000 1.295 72 Y CB 0.006 38.513 38.460 0.078 0.000 1.062 72 Y HN 0.358 nan 8.280 nan 0.000 0.522 73 N N 0.945 119.684 118.700 0.065 0.000 2.727 73 N HA -0.229 4.508 4.740 -0.004 0.000 0.251 73 N C -1.137 174.417 175.510 0.072 0.000 1.040 73 N CA -0.047 53.013 53.050 0.017 0.000 0.712 73 N CB -1.100 37.344 38.487 -0.070 0.000 0.912 73 N HN 0.316 nan 8.380 nan 0.000 0.545 74 L N 2.563 123.871 121.223 0.142 0.000 2.462 74 L HA 0.099 4.436 4.340 -0.004 0.000 0.283 74 L C 1.417 178.327 176.870 0.067 0.000 1.166 74 L CA -0.046 54.887 54.840 0.155 0.000 0.964 74 L CB -0.162 41.994 42.059 0.162 0.000 1.294 74 L HN 0.271 nan 8.230 nan 0.000 0.449 75 T N -2.168 112.407 114.554 0.035 0.000 2.788 75 T HA 0.104 4.452 4.350 -0.004 0.000 0.287 75 T C 1.138 175.842 174.700 0.007 0.000 1.007 75 T CA -0.824 61.279 62.100 0.005 0.000 1.005 75 T CB 1.441 70.295 68.868 -0.022 0.000 1.012 75 T HN 0.375 nan 8.240 nan 0.000 0.530 76 E N 0.193 120.391 120.200 -0.003 0.000 2.204 76 E HA -0.125 4.223 4.350 -0.004 0.000 0.194 76 E C 1.907 178.505 176.600 -0.003 0.000 0.989 76 E CA 1.038 57.437 56.400 -0.003 0.000 0.824 76 E CB -0.232 29.464 29.700 -0.006 0.000 0.756 76 E HN 0.939 nan 8.360 nan 0.000 0.477 77 E N 0.971 121.161 120.200 -0.017 0.000 2.106 77 E HA -0.200 4.148 4.350 -0.004 0.000 0.192 77 E C 1.917 178.498 176.600 -0.032 0.000 0.984 77 E CA 1.065 57.450 56.400 -0.025 0.000 0.806 77 E CB 0.171 29.841 29.700 -0.050 0.000 0.750 77 E HN -0.117 nan 8.360 nan 0.000 0.458 78 K N 0.912 121.278 120.400 -0.056 0.000 2.057 78 K HA -0.060 4.258 4.320 -0.004 0.000 0.206 78 K C 1.897 178.481 176.600 -0.028 0.000 1.050 78 K CA 1.123 57.339 56.287 -0.119 0.000 0.935 78 K CB -0.334 32.112 32.500 -0.090 0.000 0.715 78 K HN 0.194 nan 8.250 nan 0.000 0.439 79 I N 1.017 121.628 120.570 0.068 0.000 2.163 79 I HA -0.335 3.832 4.170 -0.004 0.000 0.243 79 I C 1.747 177.931 176.117 0.112 0.000 1.085 79 I CA 1.260 62.636 61.300 0.126 0.000 1.347 79 I CB -0.410 37.618 38.000 0.047 0.000 1.044 79 I HN 0.218 nan 8.210 nan 0.000 0.408 80 N N 0.190 118.929 118.700 0.066 0.000 2.120 80 N HA -0.245 4.493 4.740 -0.004 0.000 0.188 80 N C 1.794 177.356 175.510 0.086 0.000 1.024 80 N CA 1.349 54.435 53.050 0.061 0.000 0.852 80 N CB -0.581 37.930 38.487 0.039 0.000 1.003 80 N HN 0.424 nan 8.380 nan 0.000 0.424 81 Y N 0.764 121.020 120.300 -0.073 0.000 2.128 81 Y HA -0.229 4.319 4.550 -0.003 0.000 0.284 81 Y C 1.915 177.811 175.900 -0.006 0.000 1.154 81 Y CA 1.583 59.618 58.100 -0.109 0.000 1.149 81 Y CB -0.579 37.733 38.460 -0.246 0.000 0.976 81 Y HN -0.118 nan 8.280 nan 0.000 0.505 82 F N 0.827 120.811 119.950 0.056 0.000 2.134 82 F HA -0.124 4.401 4.527 -0.003 0.000 0.299 82 F C 2.299 178.104 175.800 0.009 0.000 1.097 82 F CA 1.629 59.653 58.000 0.038 0.000 1.264 82 F CB -0.875 38.205 39.000 0.133 0.000 1.001 82 F HN 0.006 nan 8.300 nan 0.000 0.479 83 K N 0.053 120.566 120.400 0.188 0.000 2.063 83 K HA -0.195 4.123 4.320 -0.004 0.000 0.208 83 K C 1.952 178.569 176.600 0.029 0.000 1.048 83 K CA 1.792 58.133 56.287 0.091 0.000 0.928 83 K CB -0.288 32.248 32.500 0.059 0.000 0.713 83 K HN 0.322 nan 8.250 nan 0.000 0.442 84 E N 0.415 120.602 120.200 -0.022 0.000 2.158 84 E HA -0.132 4.216 4.350 -0.004 0.000 0.191 84 E C 1.937 178.444 176.600 -0.155 0.000 0.982 84 E CA 0.742 57.101 56.400 -0.068 0.000 0.823 84 E CB 0.187 29.851 29.700 -0.059 0.000 0.766 84 E HN 0.172 nan 8.360 nan 0.000 0.468 85 K N -0.201 120.019 120.400 -0.301 0.000 2.116 85 K HA -0.072 4.246 4.320 -0.004 0.000 0.203 85 K C 0.854 177.100 176.600 -0.590 0.000 1.052 85 K CA 1.025 56.974 56.287 -0.562 0.000 0.952 85 K CB 0.223 32.132 32.500 -0.985 0.000 0.729 85 K HN 0.130 nan 8.250 nan 0.000 0.446 86 Y N 0.127 120.395 120.300 -0.053 0.000 2.500 86 Y HA 0.249 4.797 4.550 -0.004 0.000 0.246 86 Y C -0.149 175.741 175.900 -0.017 0.000 1.146 86 Y CA -0.641 57.440 58.100 -0.032 0.000 1.230 86 Y CB 0.813 39.239 38.460 -0.058 0.000 1.214 86 Y HN 0.060 nan 8.280 nan 0.000 0.526 87 N N 0.334 119.086 118.700 0.085 0.000 2.747 87 N HA -0.143 4.594 4.740 -0.004 0.000 0.249 87 N C -0.353 175.197 175.510 0.068 0.000 1.107 87 N CA 0.982 54.072 53.050 0.066 0.000 0.707 87 N CB -1.772 36.759 38.487 0.072 0.000 1.054 87 N HN 0.259 nan 8.380 nan 0.000 0.555 88 V N -2.548 117.401 119.914 0.058 0.000 2.785 88 V HA 0.359 4.477 4.120 -0.004 0.000 0.300 88 V C 1.275 177.389 176.094 0.033 0.000 1.062 88 V CA -0.290 62.018 62.300 0.012 0.000 1.029 88 V CB 1.641 33.435 31.823 -0.048 0.000 1.024 88 V HN -0.063 nan 8.190 nan 0.000 0.477 89 D N 0.729 121.154 120.400 0.042 0.000 2.289 89 D HA 0.102 4.740 4.640 -0.004 0.000 0.207 89 D C -0.357 176.027 176.300 0.140 0.000 0.966 89 D CA 1.585 55.635 54.000 0.083 0.000 0.868 89 D CB 0.380 41.234 40.800 0.090 0.000 0.943 89 D HN 0.708 nan 8.370 nan 0.000 0.514 90 Y N -0.113 120.150 120.300 -0.061 0.000 2.521 90 Y HA 0.307 4.854 4.550 -0.003 0.000 0.332 90 Y C -1.640 174.197 175.900 -0.104 0.000 1.121 90 Y CA -0.861 57.194 58.100 -0.075 0.000 1.037 90 Y CB 1.688 40.081 38.460 -0.113 0.000 1.330 90 Y HN -0.404 nan 8.280 nan 0.000 0.452 91 V N 6.216 125.871 119.914 -0.431 0.000 2.483 91 V HA 0.679 4.797 4.120 -0.004 0.000 0.297 91 V C -1.080 174.851 176.094 -0.272 0.000 1.027 91 V CA -0.802 61.349 62.300 -0.249 0.000 0.855 91 V CB 1.401 33.160 31.823 -0.106 0.000 0.995 91 V HN 0.593 nan 8.190 nan 0.000 0.424 92 V N 5.118 124.961 119.914 -0.119 0.000 2.914 92 V HA 0.744 4.862 4.120 -0.004 0.000 0.314 92 V C -0.661 175.398 176.094 -0.058 0.000 1.084 92 V CA -0.359 61.922 62.300 -0.031 0.000 0.963 92 V CB 2.356 34.238 31.823 0.098 0.000 1.025 92 V HN 1.070 nan 8.190 nan 0.000 0.432 93 E N 4.058 124.255 120.200 -0.006 0.000 2.244 93 E HA 0.780 5.128 4.350 -0.004 0.000 0.266 93 E C 0.251 176.867 176.600 0.027 0.000 0.914 93 E CA -0.081 56.319 56.400 -0.000 0.000 0.794 93 E CB 1.999 31.736 29.700 0.062 0.000 1.210 93 E HN 1.542 nan 8.360 nan 0.000 0.414 94 G N 1.375 110.183 108.800 0.012 0.000 2.562 94 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.250 94 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.250 94 G C 0.269 175.179 174.900 0.016 0.000 1.269 94 G CA -0.452 44.666 45.100 0.029 0.000 0.919 94 G HN 1.018 nan 8.290 nan 0.000 0.574 95 G N -1.322 107.518 108.800 0.066 0.000 2.415 95 G HA2 0.651 4.608 3.960 -0.004 0.000 0.269 95 G HA3 0.651 4.608 3.960 -0.004 0.000 0.269 95 G C -0.517 174.452 174.900 0.114 0.000 1.209 95 G CA 0.514 45.654 45.100 0.067 0.000 0.835 95 G HN 1.433 nan 8.290 nan 0.000 0.534 96 V N 2.614 122.587 119.914 0.097 0.000 2.841 96 V HA 0.403 4.521 4.120 -0.004 0.000 0.310 96 V C -0.138 176.051 176.094 0.157 0.000 1.090 96 V CA -0.719 61.672 62.300 0.153 0.000 0.930 96 V CB 2.084 33.978 31.823 0.119 0.000 1.014 96 V HN 0.644 nan 8.190 nan 0.000 0.425 97 L N 3.283 124.605 121.223 0.166 0.000 2.289 97 L HA 0.792 5.130 4.340 -0.004 0.000 0.285 97 L C 0.795 177.715 176.870 0.084 0.000 1.049 97 L CA 0.060 54.945 54.840 0.074 0.000 0.804 97 L CB 1.350 43.394 42.059 -0.025 0.000 1.195 97 L HN 0.827 nan 8.230 nan 0.000 0.428 98 G N 0.892 109.681 108.800 -0.018 0.000 3.209 98 G HA2 0.641 4.598 3.960 -0.004 0.000 0.236 98 G HA3 0.641 4.598 3.960 -0.004 0.000 0.236 98 G C -1.187 173.562 174.900 -0.251 0.000 1.329 98 G CA -0.288 44.639 45.100 -0.288 0.000 1.015 98 G HN 0.439 nan 8.290 nan 0.000 0.571 99 T N -1.030 113.344 114.554 -0.301 0.000 2.889 99 T HA 0.560 4.908 4.350 -0.004 0.000 0.315 99 T C 0.139 174.749 174.700 -0.150 0.000 1.291 99 T CA 0.086 62.072 62.100 -0.190 0.000 1.028 99 T CB 1.055 69.826 68.868 -0.162 0.000 1.235 99 T HN 1.022 nan 8.240 nan 0.000 0.491 100 T N 2.371 116.868 114.554 -0.094 0.000 2.856 100 T HA 0.255 4.603 4.350 -0.004 0.000 0.306 100 T C 1.342 176.048 174.700 0.010 0.000 1.062 100 T CA -0.509 61.575 62.100 -0.027 0.000 1.083 100 T CB 0.433 69.312 68.868 0.017 0.000 0.984 100 T HN 0.574 nan 8.240 nan 0.000 0.542 101 N N 0.779 119.509 118.700 0.049 0.000 2.244 101 N HA -0.041 4.697 4.740 -0.004 0.000 0.183 101 N C 0.147 175.737 175.510 0.133 0.000 1.016 101 N CA 0.810 53.907 53.050 0.079 0.000 0.866 101 N CB -0.233 38.316 38.487 0.103 0.000 0.980 101 N HN 0.693 nan 8.380 nan 0.000 0.430 102 E N 0.079 120.381 120.200 0.171 0.000 2.289 102 E HA 0.078 4.425 4.350 -0.004 0.000 0.278 102 E C -0.754 175.981 176.600 0.224 0.000 1.032 102 E CA -0.213 56.322 56.400 0.226 0.000 0.854 102 E CB 0.495 30.369 29.700 0.289 0.000 1.046 102 E HN 0.176 nan 8.360 nan 0.000 0.409 103 Y N 4.465 124.831 120.300 0.110 0.000 2.330 103 Y HA 0.452 5.000 4.550 -0.004 0.000 0.336 103 Y C -0.510 175.456 175.900 0.111 0.000 1.036 103 Y CA -0.957 57.198 58.100 0.091 0.000 1.125 103 Y CB 0.473 38.960 38.460 0.045 0.000 1.194 103 Y HN 0.523 nan 8.280 nan 0.000 0.469 104 I N 2.428 122.735 120.570 -0.439 0.000 2.846 104 I HA 0.685 4.853 4.170 -0.004 0.000 0.307 104 I C -1.480 174.331 176.117 -0.510 0.000 1.053 104 I CA -0.972 60.162 61.300 -0.277 0.000 1.050 104 I CB 2.545 40.580 38.000 0.058 0.000 1.239 104 I HN 0.608 nan 8.210 nan 0.000 0.439 105 E N 5.180 125.250 120.200 -0.216 0.000 2.256 105 E HA 0.549 4.897 4.350 -0.004 0.000 0.268 105 E C -1.466 175.147 176.600 0.022 0.000 0.877 105 E CA -0.745 55.581 56.400 -0.122 0.000 0.757 105 E CB 3.005 32.658 29.700 -0.078 0.000 1.183 105 E HN 0.516 nan 8.360 nan 0.000 0.418 106 L N 4.369 125.648 121.223 0.094 0.000 2.309 106 L HA 0.485 4.823 4.340 -0.004 0.000 0.282 106 L C -1.962 174.968 176.870 0.100 0.000 1.036 106 L CA -1.972 52.952 54.840 0.139 0.000 0.806 106 L CB 1.031 43.220 42.059 0.217 0.000 1.220 106 L HN 0.311 nan 8.230 nan 0.000 0.429 107 P HA 0.071 nan 4.420 nan 0.000 0.286 107 P C -0.232 177.118 177.300 0.083 0.000 1.293 107 P CA -0.365 62.781 63.100 0.076 0.000 0.770 107 P CB 0.485 32.233 31.700 0.081 0.000 1.206 108 N N -0.125 118.612 118.700 0.062 0.000 2.515 108 N HA -0.122 4.616 4.740 -0.004 0.000 0.185 108 N C 0.402 175.949 175.510 0.061 0.000 1.109 108 N CA 0.795 53.878 53.050 0.056 0.000 0.903 108 N CB -0.911 37.598 38.487 0.037 0.000 0.969 108 N HN 0.355 nan 8.380 nan 0.000 0.450 109 D N -0.668 119.781 120.400 0.081 0.000 2.479 109 D HA 0.138 4.776 4.640 -0.004 0.000 0.218 109 D C -0.219 176.147 176.300 0.109 0.000 1.177 109 D CA -0.308 53.744 54.000 0.087 0.000 0.830 109 D CB 0.312 41.167 40.800 0.092 0.000 1.014 109 D HN 0.093 nan 8.370 nan 0.000 0.503 110 I N 0.649 121.292 120.570 0.123 0.000 2.619 110 I HA 0.300 4.467 4.170 -0.004 0.000 0.292 110 I C -0.690 175.528 176.117 0.168 0.000 1.100 110 I CA -0.657 60.730 61.300 0.146 0.000 1.043 110 I CB 1.964 40.062 38.000 0.164 0.000 1.239 110 I HN -0.095 nan 8.210 nan 0.000 0.420 111 S N 4.229 120.044 115.700 0.192 0.000 2.532 111 S HA 0.912 5.379 4.470 -0.004 0.000 0.301 111 S C -0.629 174.200 174.600 0.383 0.000 1.083 111 S CA -0.331 58.020 58.200 0.251 0.000 1.025 111 S CB 1.744 65.038 63.200 0.158 0.000 1.056 111 S HN 0.756 nan 8.310 nan 0.000 0.494 112 A N 3.002 125.993 122.820 0.284 0.000 2.374 112 A HA 0.724 5.042 4.320 -0.004 0.000 0.317 112 A C -0.795 176.688 177.584 -0.169 0.000 1.094 112 A CA -0.691 51.342 52.037 -0.006 0.000 0.765 112 A CB 1.449 20.334 19.000 -0.193 0.000 1.268 112 A HN 0.797 nan 8.150 nan 0.000 0.438 113 Q N 0.844 120.281 119.800 -0.606 0.000 2.331 113 Q HA 0.470 4.808 4.340 -0.004 0.000 0.267 113 Q C -1.853 173.788 176.000 -0.599 0.000 1.006 113 Q CA -0.588 54.689 55.803 -0.878 0.000 0.818 113 Q CB 1.413 29.131 28.738 -1.699 0.000 1.276 113 Q HN 0.753 nan 8.270 nan 0.000 0.450 114 Y N 3.056 123.012 120.300 -0.574 0.000 2.316 114 Y HA 0.242 4.790 4.550 -0.004 0.000 0.331 114 Y C -0.867 174.720 175.900 -0.523 0.000 1.083 114 Y CA 0.084 57.855 58.100 -0.548 0.000 1.206 114 Y CB 1.089 39.141 38.460 -0.680 0.000 1.195 114 Y HN 0.634 nan 8.280 nan 0.000 0.497 115 Q N 4.757 123.785 119.800 -1.287 0.000 2.323 115 Q HA 0.540 4.878 4.340 -0.004 0.000 0.271 115 Q C -0.609 174.734 176.000 -1.093 0.000 1.048 115 Q CA -0.937 54.320 55.803 -0.909 0.000 0.792 115 Q CB 1.635 30.040 28.738 -0.555 0.000 1.280 115 Q HN 0.997 nan 8.270 nan 0.000 0.441 116 G N 2.639 111.074 108.800 -0.607 0.000 2.594 116 G HA2 0.121 4.079 3.960 -0.004 0.000 0.243 116 G HA3 0.121 4.079 3.960 -0.004 0.000 0.243 116 G C -0.513 174.229 174.900 -0.263 0.000 1.229 116 G CA -0.428 44.483 45.100 -0.316 0.000 0.843 116 G HN 0.717 nan 8.290 nan 0.000 0.578 117 R N -0.051 120.337 120.500 -0.186 0.000 2.570 117 R HA 0.083 4.421 4.340 -0.004 0.000 0.277 117 R C 2.010 178.227 176.300 -0.139 0.000 1.039 117 R CA 0.518 56.518 56.100 -0.167 0.000 1.065 117 R CB 0.516 30.737 30.300 -0.132 0.000 0.964 117 R HN 0.658 nan 8.270 nan 0.000 0.428 118 S N 1.158 116.774 115.700 -0.139 0.000 2.402 118 S HA -0.179 4.288 4.470 -0.004 0.000 0.229 118 S C 1.881 176.409 174.600 -0.121 0.000 1.021 118 S CA 1.181 59.306 58.200 -0.126 0.000 0.974 118 S CB -0.234 62.896 63.200 -0.116 0.000 0.800 118 S HN 0.764 nan 8.310 nan 0.000 0.484 119 S N 2.453 118.088 115.700 -0.109 0.000 2.383 119 S HA -0.022 4.446 4.470 -0.004 0.000 0.229 119 S C 1.839 176.376 174.600 -0.105 0.000 1.030 119 S CA 1.232 59.373 58.200 -0.099 0.000 1.002 119 S CB -0.884 62.268 63.200 -0.080 0.000 0.829 119 S HN 0.533 nan 8.310 nan 0.000 0.467 120 L N 1.161 122.326 121.223 -0.097 0.000 2.131 120 L HA 0.158 4.495 4.340 -0.004 0.000 0.206 120 L C 2.989 179.789 176.870 -0.116 0.000 1.087 120 L CA 0.881 55.669 54.840 -0.087 0.000 0.767 120 L CB -0.994 41.031 42.059 -0.056 0.000 0.917 120 L HN 0.517 nan 8.230 nan 0.000 0.441 121 G N -0.194 108.531 108.800 -0.126 0.000 2.432 121 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.219 121 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.219 121 G C 1.686 176.387 174.900 -0.330 0.000 1.135 121 G CA 0.311 45.322 45.100 -0.149 0.000 0.767 121 G HN 0.279 nan 8.290 nan 0.000 0.550 122 R N -0.209 120.100 120.500 -0.318 0.000 2.280 122 R HA 0.036 4.374 4.340 -0.004 0.000 0.207 122 R C 1.799 177.748 176.300 -0.584 0.000 1.043 122 R CA 0.947 56.785 56.100 -0.438 0.000 1.006 122 R CB 0.027 30.183 30.300 -0.239 0.000 0.885 122 R HN 0.456 nan 8.270 nan 0.000 0.467 123 V N -3.216 116.452 119.914 -0.410 0.000 3.121 123 V HA 0.234 4.352 4.120 -0.004 0.000 0.344 123 V C -0.257 175.807 176.094 -0.050 0.000 1.390 123 V CA -0.464 61.698 62.300 -0.229 0.000 1.177 123 V CB -0.860 30.924 31.823 -0.065 0.000 1.163 123 V HN 0.222 nan 8.190 nan 0.000 0.484 124 F N -1.237 118.740 119.950 0.045 0.000 3.093 124 F HA -0.168 4.357 4.527 -0.003 0.000 0.287 124 F C 0.334 176.175 175.800 0.069 0.000 0.882 124 F CA 0.573 58.639 58.000 0.109 0.000 1.063 124 F CB -1.369 37.717 39.000 0.143 0.000 1.097 124 F HN 0.354 nan 8.300 nan 0.000 0.604 125 L N 1.406 122.669 121.223 0.066 0.000 2.272 125 L HA 0.625 4.963 4.340 -0.004 0.000 0.289 125 L C 0.221 177.103 176.870 0.019 0.000 1.032 125 L CA 0.233 55.069 54.840 -0.007 0.000 0.810 125 L CB 1.503 43.537 42.059 -0.043 0.000 1.205 125 L HN 0.193 nan 8.230 nan 0.000 0.422 126 T N 1.692 116.254 114.554 0.013 0.000 2.888 126 T HA 0.446 4.794 4.350 -0.004 0.000 0.284 126 T C 0.692 175.434 174.700 0.069 0.000 1.017 126 T CA -0.033 62.116 62.100 0.081 0.000 1.022 126 T CB 1.157 70.143 68.868 0.197 0.000 1.013 126 T HN 0.735 nan 8.240 nan 0.000 0.465 127 S N 2.352 118.141 115.700 0.149 0.000 2.730 127 S HA 0.321 4.788 4.470 -0.004 0.000 0.244 127 S C -0.183 174.621 174.600 0.341 0.000 1.022 127 S CA -0.368 57.950 58.200 0.196 0.000 1.014 127 S CB -0.199 63.135 63.200 0.224 0.000 0.963 127 S HN 0.790 nan 8.310 nan 0.000 0.540 128 H N 0.706 119.851 119.070 0.125 0.000 3.026 128 H HA 0.470 5.023 4.556 -0.004 0.000 0.352 128 H C -0.236 175.140 175.328 0.080 0.000 1.090 128 H CA -0.453 55.654 56.048 0.098 0.000 1.268 128 H CB 1.586 31.462 29.762 0.190 0.000 1.816 128 H HN -0.110 nan 8.280 nan 0.000 0.518 129 Q N 1.293 121.078 119.800 -0.025 0.000 2.319 129 Q HA 0.127 4.464 4.340 -0.004 0.000 0.202 129 Q C 0.458 176.463 176.000 0.008 0.000 0.896 129 Q CA 0.373 56.187 55.803 0.018 0.000 0.942 129 Q CB 0.615 29.341 28.738 -0.020 0.000 1.083 129 Q HN 0.755 nan 8.270 nan 0.000 0.510 130 T N -4.898 109.655 114.554 -0.001 0.000 2.888 130 T HA 0.683 5.031 4.350 -0.004 0.000 0.288 130 T C 0.984 175.758 174.700 0.124 0.000 1.063 130 T CA -0.235 61.892 62.100 0.045 0.000 1.010 130 T CB 1.560 70.434 68.868 0.010 0.000 1.214 130 T HN -0.104 nan 8.240 nan 0.000 0.533 131 A N -0.206 122.670 122.820 0.093 0.000 2.070 131 A HA 0.405 4.723 4.320 -0.004 0.000 0.220 131 A C 2.047 179.615 177.584 -0.027 0.000 1.159 131 A CA 1.481 53.546 52.037 0.047 0.000 0.656 131 A CB -1.617 17.442 19.000 0.098 0.000 0.800 131 A HN 2.378 nan 8.150 nan 0.000 0.453 132 G N -3.338 105.518 108.800 0.094 0.000 2.141 132 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.242 132 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.242 132 G C -0.074 174.762 174.900 -0.107 0.000 0.982 132 G CA -0.021 45.126 45.100 0.078 0.000 0.662 132 G HN 0.467 nan 8.290 nan 0.000 0.527 133 W N -0.069 121.223 121.300 -0.013 0.000 2.223 133 W HA 0.551 5.208 4.660 -0.004 0.000 0.334 133 W C 0.974 177.445 176.519 -0.080 0.000 1.334 133 W CA -0.203 57.111 57.345 -0.052 0.000 1.246 133 W CB 0.373 29.812 29.460 -0.035 0.000 1.184 133 W HN 0.113 nan 8.180 nan 0.000 0.563 134 I N 3.865 124.538 120.570 0.171 0.000 2.406 134 I HA 0.096 4.263 4.170 -0.004 0.000 0.290 134 I C -0.264 175.900 176.117 0.078 0.000 0.999 134 I CA -1.170 60.107 61.300 -0.038 0.000 1.124 134 I CB 1.119 38.964 38.000 -0.259 0.000 1.289 134 I HN 0.195 nan 8.210 nan 0.000 0.441 135 D N 5.136 125.578 120.400 0.070 0.000 2.525 135 D HA 0.109 4.747 4.640 -0.004 0.000 0.235 135 D C 0.399 176.794 176.300 0.159 0.000 1.137 135 D CA 0.294 54.366 54.000 0.120 0.000 0.868 135 D CB 0.863 41.744 40.800 0.135 0.000 1.180 135 D HN 0.625 nan 8.370 nan 0.000 0.465 136 A N 1.743 124.638 122.820 0.125 0.000 2.587 136 A HA 0.384 4.702 4.320 -0.004 0.000 0.235 136 A C 1.599 179.260 177.584 0.129 0.000 1.044 136 A CA 0.738 52.850 52.037 0.125 0.000 0.754 136 A CB -0.249 18.801 19.000 0.084 0.000 0.968 136 A HN 0.968 nan 8.150 nan 0.000 0.509 137 G N 1.006 109.884 108.800 0.129 0.000 2.199 137 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.254 137 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.254 137 G C 0.229 175.195 174.900 0.110 0.000 0.982 137 G CA 0.324 45.483 45.100 0.098 0.000 0.632 137 G HN 1.683 nan 8.290 nan 0.000 0.529 138 F N 2.444 122.408 119.950 0.024 0.000 2.607 138 F HA 0.485 5.010 4.527 -0.004 0.000 0.374 138 F C 0.662 176.440 175.800 -0.036 0.000 1.104 138 F CA 0.448 58.452 58.000 0.006 0.000 1.296 138 F CB 0.495 39.504 39.000 0.015 0.000 1.085 138 F HN 0.130 nan 8.300 nan 0.000 0.584 139 K N 4.564 124.408 120.400 -0.926 0.000 2.443 139 K HA 0.770 5.087 4.320 -0.004 0.000 0.252 139 K C -0.452 175.397 176.600 -1.252 0.000 0.933 139 K CA -0.783 54.991 56.287 -0.854 0.000 0.792 139 K CB 1.912 34.215 32.500 -0.329 0.000 1.185 139 K HN 0.968 nan 8.250 nan 0.000 0.425 140 G N 1.733 109.943 108.800 -0.984 0.000 2.350 140 G HA2 0.018 3.976 3.960 -0.004 0.000 0.304 140 G HA3 0.018 3.976 3.960 -0.004 0.000 0.304 140 G C -1.538 173.358 174.900 -0.007 0.000 1.421 140 G CA -1.097 43.785 45.100 -0.363 0.000 0.934 140 G HN 0.363 nan 8.290 nan 0.000 0.632 141 K N -0.419 120.104 120.400 0.206 0.000 2.180 141 K HA 0.467 4.784 4.320 -0.004 0.000 0.251 141 K C 0.261 176.979 176.600 0.196 0.000 1.014 141 K CA -0.448 55.952 56.287 0.189 0.000 0.913 141 K CB 0.712 33.295 32.500 0.138 0.000 1.008 141 K HN 0.289 nan 8.250 nan 0.000 0.490 142 I N 1.951 122.562 120.570 0.068 0.000 2.331 142 I HA 0.082 4.250 4.170 -0.004 0.000 0.292 142 I C 0.322 176.378 176.117 -0.102 0.000 0.998 142 I CA -0.214 61.051 61.300 -0.058 0.000 1.267 142 I CB 0.837 38.698 38.000 -0.231 0.000 1.386 142 I HN 0.489 nan 8.210 nan 0.000 0.476 143 T N 7.719 122.230 114.554 -0.072 0.000 2.761 143 T HA 0.445 4.793 4.350 -0.004 0.000 0.296 143 T C 0.359 174.993 174.700 -0.109 0.000 0.934 143 T CA -0.295 61.751 62.100 -0.091 0.000 1.091 143 T CB 0.382 69.207 68.868 -0.072 0.000 0.896 143 T HN 0.260 nan 8.240 nan 0.000 0.515 144 L N 3.908 125.056 121.223 -0.125 0.000 2.289 144 L HA 0.431 4.769 4.340 -0.004 0.000 0.285 144 L C 0.444 177.286 176.870 -0.046 0.000 1.049 144 L CA -0.642 54.150 54.840 -0.079 0.000 0.804 144 L CB 1.028 43.037 42.059 -0.084 0.000 1.195 144 L HN 0.618 nan 8.230 nan 0.000 0.428 145 E N 4.672 124.849 120.200 -0.038 0.000 2.103 145 E HA 0.413 4.761 4.350 -0.004 0.000 0.254 145 E C -0.895 175.706 176.600 0.003 0.000 0.940 145 E CA -0.106 56.261 56.400 -0.056 0.000 0.771 145 E CB 1.126 30.731 29.700 -0.158 0.000 1.153 145 E HN 0.429 nan 8.360 nan 0.000 0.428 146 I N 3.137 123.718 120.570 0.019 0.000 2.321 146 I HA 0.322 4.490 4.170 -0.004 0.000 0.291 146 I C -0.563 175.513 176.117 -0.069 0.000 0.998 146 I CA -0.874 60.428 61.300 0.004 0.000 1.227 146 I CB 1.108 39.141 38.000 0.055 0.000 1.368 146 I HN 0.169 nan 8.210 nan 0.000 0.466 147 V N 4.999 124.807 119.914 -0.176 0.000 2.808 147 V HA 0.658 4.776 4.120 -0.004 0.000 0.308 147 V C -0.216 175.544 176.094 -0.557 0.000 1.099 147 V CA -0.763 61.310 62.300 -0.379 0.000 0.920 147 V CB 1.867 33.357 31.823 -0.555 0.000 1.014 147 V HN 0.780 nan 8.190 nan 0.000 0.425 148 A N 2.612 125.145 122.820 -0.478 0.000 2.305 148 A HA 0.866 5.184 4.320 -0.004 0.000 0.322 148 A C -0.476 176.873 177.584 -0.392 0.000 1.187 148 A CA -0.158 51.665 52.037 -0.357 0.000 0.825 148 A CB 0.447 19.324 19.000 -0.206 0.000 1.164 148 A HN 0.727 nan 8.150 nan 0.000 0.498 149 F N 0.420 120.417 119.950 0.079 0.000 2.682 149 F HA 0.195 4.719 4.527 -0.004 0.000 0.308 149 F C 1.166 176.953 175.800 -0.021 0.000 1.093 149 F CA 0.256 58.285 58.000 0.047 0.000 1.244 149 F CB 0.568 39.611 39.000 0.072 0.000 1.052 149 F HN 0.703 nan 8.300 nan 0.000 0.573 150 D N -0.754 119.728 120.400 0.137 0.000 3.118 150 D HA 0.217 4.855 4.640 -0.004 0.000 0.222 150 D C 0.192 176.530 176.300 0.063 0.000 1.470 150 D CA 0.681 54.691 54.000 0.016 0.000 1.347 150 D CB 0.742 41.475 40.800 -0.111 0.000 1.221 150 D HN -0.108 nan 8.370 nan 0.000 0.326 151 K N -0.330 120.106 120.400 0.061 0.000 2.433 151 K HA 0.550 4.868 4.320 -0.004 0.000 0.252 151 K C -2.713 173.815 176.600 -0.119 0.000 1.015 151 K CA -2.079 54.222 56.287 0.024 0.000 0.860 151 K CB 2.111 34.638 32.500 0.046 0.000 1.359 151 K HN -0.078 nan 8.250 nan 0.000 0.452 152 P HA 0.034 nan 4.420 nan 0.000 0.267 152 P C -1.169 175.918 177.300 -0.354 0.000 1.200 152 P CA -0.241 62.589 63.100 -0.451 0.000 0.772 152 P CB 0.514 31.751 31.700 -0.772 0.000 0.855 153 V N 4.285 123.999 119.914 -0.334 0.000 2.638 153 V HA 0.343 4.461 4.120 -0.004 0.000 0.306 153 V C 0.210 176.112 176.094 -0.320 0.000 1.052 153 V CA -0.616 61.524 62.300 -0.266 0.000 0.885 153 V CB 1.778 33.498 31.823 -0.171 0.000 0.999 153 V HN 0.376 nan 8.190 nan 0.000 0.424 154 I N 5.496 125.864 120.570 -0.337 0.000 2.416 154 I HA 0.336 4.503 4.170 -0.004 0.000 0.288 154 I C -0.409 175.445 176.117 -0.439 0.000 1.051 154 I CA 0.021 61.060 61.300 -0.435 0.000 1.375 154 I CB 0.685 38.389 38.000 -0.493 0.000 1.407 154 I HN 0.342 nan 8.210 nan 0.000 0.516 155 L N 7.001 127.965 121.223 -0.431 0.000 2.334 155 L HA 0.486 4.824 4.340 -0.004 0.000 0.276 155 L C -1.071 175.576 176.870 -0.373 0.000 1.014 155 L CA -0.806 53.867 54.840 -0.278 0.000 0.815 155 L CB 1.385 43.385 42.059 -0.098 0.000 1.268 155 L HN 0.403 nan 8.230 nan 0.000 0.428 156 Y N 1.191 121.502 120.300 0.019 0.000 2.377 156 Y HA 0.285 4.833 4.550 -0.004 0.000 0.339 156 Y C 0.291 176.230 175.900 0.064 0.000 1.011 156 Y CA -0.861 57.259 58.100 0.034 0.000 1.093 156 Y CB 1.491 39.961 38.460 0.017 0.000 1.201 156 Y HN 0.436 nan 8.280 nan 0.000 0.455 157 K N 3.189 123.723 120.400 0.223 0.000 2.524 157 K HA -0.118 4.199 4.320 -0.004 0.000 0.279 157 K C 0.041 176.726 176.600 0.142 0.000 0.993 157 K CA 0.553 56.942 56.287 0.170 0.000 1.030 157 K CB 0.104 32.691 32.500 0.145 0.000 0.891 157 K HN 0.935 nan 8.250 nan 0.000 0.488 158 N N 0.547 119.310 118.700 0.106 0.000 2.936 158 N HA -0.239 4.498 4.740 -0.004 0.000 0.236 158 N C -0.545 175.007 175.510 0.070 0.000 0.930 158 N CA 1.644 54.747 53.050 0.088 0.000 0.966 158 N CB -1.345 37.196 38.487 0.090 0.000 1.090 158 N HN 0.892 nan 8.380 nan 0.000 0.592 159 Q N 0.644 120.493 119.800 0.081 0.000 2.454 159 Q HA 0.258 4.595 4.340 -0.004 0.000 0.247 159 Q C -0.173 175.803 176.000 -0.039 0.000 1.028 159 Q CA -0.175 55.651 55.803 0.038 0.000 0.910 159 Q CB 0.698 29.497 28.738 0.101 0.000 1.276 159 Q HN 0.150 nan 8.270 nan 0.000 0.489 160 R N 1.286 121.709 120.500 -0.129 0.000 2.484 160 R HA 0.054 4.391 4.340 -0.004 0.000 0.293 160 R C 0.240 176.471 176.300 -0.115 0.000 1.023 160 R CA 0.011 55.977 56.100 -0.224 0.000 1.037 160 R CB 0.286 30.390 30.300 -0.327 0.000 0.951 160 R HN 0.721 nan 8.270 nan 0.000 0.418 161 I N 0.804 121.326 120.570 -0.080 0.000 4.032 161 I HA 0.280 4.448 4.170 -0.004 0.000 0.313 161 I C 0.604 176.719 176.117 -0.003 0.000 1.272 161 I CA 0.649 61.947 61.300 -0.002 0.000 1.307 161 I CB 0.958 38.992 38.000 0.057 0.000 1.155 161 I HN 0.719 nan 8.210 nan 0.000 0.431 162 G N -0.537 108.226 108.800 -0.061 0.000 2.490 162 G HA2 0.569 4.526 3.960 -0.004 0.000 0.308 162 G HA3 0.569 4.526 3.960 -0.004 0.000 0.308 162 G C -1.784 172.948 174.900 -0.281 0.000 1.286 162 G CA -0.535 44.422 45.100 -0.238 0.000 0.825 162 G HN 0.046 nan 8.290 nan 0.000 0.479 163 Q N -1.161 118.363 119.800 -0.460 0.000 2.416 163 Q HA 0.687 5.024 4.340 -0.004 0.000 0.281 163 Q C -1.045 174.742 176.000 -0.355 0.000 1.067 163 Q CA -0.499 55.116 55.803 -0.313 0.000 0.809 163 Q CB 2.949 31.511 28.738 -0.293 0.000 1.418 163 Q HN 0.480 nan 8.270 nan 0.000 0.411 164 L N 1.989 123.078 121.223 -0.224 0.000 2.307 164 L HA 0.590 4.928 4.340 -0.004 0.000 0.284 164 L C -0.915 175.609 176.870 -0.576 0.000 1.023 164 L CA -0.723 53.853 54.840 -0.441 0.000 0.810 164 L CB 0.965 42.738 42.059 -0.477 0.000 1.231 164 L HN 0.499 nan 8.230 nan 0.000 0.423 165 I N 3.056 123.247 120.570 -0.631 0.000 2.377 165 I HA 0.357 4.524 4.170 -0.004 0.000 0.293 165 I C -0.571 175.241 176.117 -0.509 0.000 0.987 165 I CA 0.101 61.137 61.300 -0.441 0.000 1.185 165 I CB 1.163 38.958 38.000 -0.341 0.000 1.341 165 I HN 0.196 nan 8.210 nan 0.000 0.455 166 F N 3.722 123.663 119.950 -0.015 0.000 2.436 166 F HA 0.606 5.131 4.527 -0.004 0.000 0.340 166 F C 0.561 176.392 175.800 0.052 0.000 1.113 166 F CA -0.417 57.592 58.000 0.015 0.000 1.022 166 F CB 1.548 40.513 39.000 -0.058 0.000 1.128 166 F HN 0.279 nan 8.300 nan 0.000 0.466 167 S N 2.519 118.399 115.700 0.300 0.000 2.513 167 S HA 0.382 4.850 4.470 -0.004 0.000 0.299 167 S C -0.538 174.136 174.600 0.124 0.000 1.087 167 S CA -1.117 57.207 58.200 0.208 0.000 1.012 167 S CB 1.453 64.813 63.200 0.267 0.000 1.044 167 S HN 0.357 nan 8.310 nan 0.000 0.485 168 K N 2.201 122.640 120.400 0.065 0.000 2.382 168 K HA 0.234 4.552 4.320 -0.004 0.000 0.275 168 K C -0.183 176.434 176.600 0.029 0.000 1.009 168 K CA -0.039 56.278 56.287 0.050 0.000 0.970 168 K CB 0.395 32.922 32.500 0.046 0.000 0.934 168 K HN 0.519 nan 8.250 nan 0.000 0.479 169 L N 3.058 124.299 121.223 0.030 0.000 2.418 169 L HA 0.022 4.360 4.340 -0.004 0.000 0.265 169 L C 1.798 178.671 176.870 0.004 0.000 1.143 169 L CA -0.374 54.466 54.840 0.000 0.000 0.809 169 L CB 0.349 42.413 42.059 0.008 0.000 1.124 169 L HN 0.530 nan 8.230 nan 0.000 0.456 170 L N 1.083 122.298 121.223 -0.013 0.000 2.141 170 L HA -0.013 4.325 4.340 -0.004 0.000 0.209 170 L C 0.626 177.497 176.870 0.001 0.000 1.094 170 L CA 1.410 56.246 54.840 -0.007 0.000 0.763 170 L CB 0.018 42.066 42.059 -0.019 0.000 0.908 170 L HN 0.623 nan 8.230 nan 0.000 0.437 171 S N -1.216 114.485 115.700 0.001 0.000 2.579 171 S HA 0.561 5.029 4.470 -0.004 0.000 0.272 171 S C -2.743 171.863 174.600 0.011 0.000 1.141 171 S CA -0.980 57.223 58.200 0.006 0.000 0.843 171 S CB 1.806 65.006 63.200 -0.000 0.000 1.122 171 S HN -0.018 nan 8.310 nan 0.000 0.468 172 P HA 0.352 nan 4.420 nan 0.000 0.271 172 P C -0.844 176.464 177.300 0.015 0.000 1.216 172 P CA -0.176 62.936 63.100 0.019 0.000 0.776 172 P CB 0.259 31.969 31.700 0.018 0.000 0.881 173 A N 2.777 125.608 122.820 0.019 0.000 2.351 173 A HA 0.187 4.505 4.320 -0.004 0.000 0.257 173 A C 0.108 177.703 177.584 0.018 0.000 1.087 173 A CA -0.434 51.613 52.037 0.017 0.000 0.798 173 A CB -0.198 18.817 19.000 0.024 0.000 1.033 173 A HN 0.460 nan 8.150 nan 0.000 0.488 174 D N 1.365 121.774 120.400 0.014 0.000 2.498 174 D HA 0.399 5.037 4.640 -0.004 0.000 0.229 174 D C 0.350 176.661 176.300 0.019 0.000 1.188 174 D CA 0.868 54.876 54.000 0.014 0.000 1.028 174 D CB -0.565 40.242 40.800 0.011 0.000 1.087 174 D HN 0.465 nan 8.370 nan 0.000 0.510 175 V N 0.000 119.928 119.914 0.023 0.000 2.409 175 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 175 V CA 0.000 62.316 62.300 0.026 0.000 1.235 175 V CB 0.000 31.836 31.823 0.022 0.000 1.184 175 V HN 0.000 nan 8.190 nan 0.000 0.556