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 2qbe_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.200 176.117 0.138 0.000 1.063 2 I CA 0.000 61.366 61.300 0.110 0.000 1.566 2 I CB 0.000 38.039 38.000 0.065 0.000 1.214 3 Q N 2.908 122.814 119.800 0.177 0.000 3.217 3 Q HA -0.103 4.237 4.340 0.000 0.000 0.025 3 Q C -0.567 175.480 176.000 0.077 0.000 1.708 3 Q CA 0.658 56.550 55.803 0.150 0.000 0.234 3 Q CB 0.472 29.358 28.738 0.246 0.000 0.989 3 Q HN 0.645 nan 8.270 nan 0.000 0.321 4 E N 2.033 122.264 120.200 0.051 0.000 2.504 4 E HA -0.136 4.214 4.350 0.000 0.000 0.266 4 E C 0.918 177.538 176.600 0.033 0.000 1.239 4 E CA 0.801 57.219 56.400 0.031 0.000 1.064 4 E CB 0.114 29.827 29.700 0.022 0.000 0.996 4 E HN 0.615 nan 8.360 nan 0.000 0.479 5 Q N -1.188 118.624 119.800 0.021 0.000 1.918 5 Q HA -0.273 4.067 4.340 0.000 0.000 0.390 5 Q C -0.319 175.692 176.000 0.017 0.000 0.761 5 Q CA 1.908 57.721 55.803 0.017 0.000 0.885 5 Q CB -2.214 26.535 28.738 0.019 0.000 3.219 5 Q HN 0.839 nan 8.270 nan 0.000 0.778 6 T N 0.503 115.068 114.554 0.018 0.000 0.587 6 T HA -0.141 4.209 4.350 0.000 0.000 0.768 6 T C -0.066 174.637 174.700 0.005 0.000 0.992 6 T CA 0.798 62.907 62.100 0.015 0.000 4.050 6 T CB -0.450 68.433 68.868 0.024 0.000 2.287 6 T HN 0.362 nan 8.240 nan 0.000 0.395 7 M N 3.471 123.071 119.600 -0.000 0.000 2.108 7 M HA 0.484 4.964 4.480 0.000 0.000 0.354 7 M C 0.028 176.320 176.300 -0.012 0.000 1.229 7 M CA -0.386 54.910 55.300 -0.007 0.000 1.081 7 M CB 0.737 33.332 32.600 -0.008 0.000 1.606 7 M HN 0.535 nan 8.290 nan 0.000 0.467 8 L N 3.075 124.287 121.223 -0.018 0.000 2.303 8 L HA 0.562 4.902 4.340 0.000 0.000 0.266 8 L C 0.418 177.267 176.870 -0.035 0.000 1.011 8 L CA -0.599 54.225 54.840 -0.027 0.000 0.818 8 L CB 1.168 43.208 42.059 -0.031 0.000 1.326 8 L HN 0.543 nan 8.230 nan 0.000 0.435 9 N N -0.538 118.136 118.700 -0.044 0.000 2.472 9 N HA 0.423 5.163 4.740 0.000 0.000 0.289 9 N C -1.088 174.386 175.510 -0.061 0.000 1.156 9 N CA -0.540 52.479 53.050 -0.052 0.000 0.940 9 N CB 2.253 40.709 38.487 -0.052 0.000 1.200 9 N HN 0.168 nan 8.380 nan 0.000 0.511 10 V N 1.595 121.467 119.914 -0.071 0.000 2.455 10 V HA 0.161 4.281 4.120 0.000 0.000 0.273 10 V C 1.175 177.231 176.094 -0.064 0.000 1.045 10 V CA -0.106 62.152 62.300 -0.069 0.000 0.976 10 V CB 0.685 32.459 31.823 -0.081 0.000 0.993 10 V HN 0.846 nan 8.190 nan 0.000 0.475 11 A N 3.789 126.591 122.820 -0.029 0.000 2.251 11 A HA 0.194 4.514 4.320 0.000 0.000 0.209 11 A C 0.776 178.449 177.584 0.149 0.000 1.187 11 A CA 0.645 52.697 52.037 0.025 0.000 0.823 11 A CB -0.397 18.586 19.000 -0.028 0.000 0.846 11 A HN 0.950 nan 8.150 nan 0.000 0.486 12 D N -1.218 119.255 120.400 0.121 0.000 2.707 12 D HA 0.447 5.087 4.640 0.000 0.000 0.223 12 D C -0.184 176.229 176.300 0.188 0.000 1.208 12 D CA -0.239 53.904 54.000 0.238 0.000 1.081 12 D CB 0.014 40.879 40.800 0.107 0.000 1.216 12 D HN 0.238 nan 8.370 nan 0.000 0.633 13 N N -1.534 117.274 118.700 0.179 0.000 2.653 13 N HA 0.471 5.211 4.740 0.000 0.000 0.294 13 N C -1.380 174.147 175.510 0.029 0.000 1.305 13 N CA -0.124 52.980 53.050 0.090 0.000 0.827 13 N CB 1.372 39.995 38.487 0.226 0.000 1.415 13 N HN 0.994 nan 8.380 nan 0.000 0.546 14 S N -2.349 113.354 115.700 0.004 0.000 3.030 14 S HA 0.127 4.597 4.470 0.000 0.000 0.855 14 S C 0.623 175.212 174.600 -0.018 0.000 0.973 14 S CA 0.374 58.573 58.200 -0.002 0.000 1.342 14 S CB -2.107 61.100 63.200 0.013 0.000 0.961 14 S HN 2.407 nan 8.310 nan 0.000 0.275 15 G N 2.151 110.936 108.800 -0.025 0.000 2.350 15 G HA2 0.211 4.171 3.960 0.000 0.000 0.298 15 G HA3 0.211 4.171 3.960 0.000 0.000 0.298 15 G C 0.716 175.590 174.900 -0.043 0.000 1.037 15 G CA 0.750 45.833 45.100 -0.029 0.000 1.074 15 G HN 2.344 nan 8.290 nan 0.000 0.511 16 A N 0.309 123.091 122.820 -0.063 0.000 2.267 16 A HA 0.848 5.168 4.320 0.000 0.000 0.276 16 A C 1.381 178.921 177.584 -0.073 0.000 1.336 16 A CA 1.030 53.014 52.037 -0.090 0.000 0.815 16 A CB 0.213 19.129 19.000 -0.140 0.000 1.256 16 A HN 1.568 nan 8.150 nan 0.000 0.512 17 R N -2.050 118.399 120.500 -0.084 0.000 3.565 17 R HA -0.161 4.179 4.340 0.000 0.000 0.593 17 R C -0.298 175.973 176.300 -0.048 0.000 0.241 17 R CA 1.091 57.152 56.100 -0.064 0.000 1.829 17 R CB -0.986 29.280 30.300 -0.056 0.000 0.936 17 R HN 0.936 nan 8.270 nan 0.000 0.596 18 R N -0.059 120.418 120.500 -0.039 0.000 3.292 18 R HA -0.041 4.299 4.340 0.000 0.000 0.196 18 R C 0.347 176.631 176.300 -0.027 0.000 0.751 18 R CA 1.344 57.426 56.100 -0.029 0.000 0.961 18 R CB -0.588 29.698 30.300 -0.023 0.000 1.003 18 R HN 0.469 nan 8.270 nan 0.000 0.353 19 V N 0.877 120.776 119.914 -0.025 0.000 2.653 19 V HA 0.342 4.462 4.120 0.000 0.000 0.298 19 V C -0.287 175.797 176.094 -0.016 0.000 1.097 19 V CA -1.045 61.242 62.300 -0.021 0.000 0.908 19 V CB 1.824 33.631 31.823 -0.026 0.000 1.024 19 V HN 0.740 nan 8.190 nan 0.000 0.435 20 M N 5.422 125.015 119.600 -0.011 0.000 2.180 20 M HA 0.545 5.025 4.480 0.000 0.000 0.358 20 M C 0.108 176.406 176.300 -0.004 0.000 1.233 20 M CA -0.260 55.036 55.300 -0.006 0.000 1.114 20 M CB 0.962 33.560 32.600 -0.004 0.000 1.594 20 M HN 1.085 nan 8.290 nan 0.000 0.467 21 C N 7.383 126.683 119.300 -0.000 0.000 2.566 21 C HA 0.346 4.806 4.460 0.000 0.000 0.393 21 C C 1.261 176.254 174.990 0.006 0.000 1.309 21 C CA -0.522 58.498 59.018 0.003 0.000 1.801 21 C CB -1.426 26.320 27.740 0.009 0.000 2.493 21 C HN 1.008 nan 8.230 nan 0.000 0.575 22 I N 1.442 122.013 120.570 0.003 0.000 4.018 22 I HA 0.525 4.695 4.170 0.000 0.000 0.337 22 I C -0.007 176.110 176.117 0.001 0.000 1.327 22 I CA 0.013 61.314 61.300 0.002 0.000 1.100 22 I CB -0.334 37.665 38.000 -0.001 0.000 1.025 22 I HN 0.520 nan 8.210 nan 0.000 0.396 23 K N 0.775 121.176 120.400 0.002 0.000 2.594 23 K HA 0.374 4.695 4.320 0.000 0.000 0.262 23 K C -1.646 174.955 176.600 0.002 0.000 0.954 23 K CA -0.301 55.985 56.287 -0.002 0.000 0.917 23 K CB 1.899 34.395 32.500 -0.007 0.000 1.343 23 K HN -0.071 nan 8.250 nan 0.000 0.428 24 V N 6.042 125.957 119.914 0.000 0.000 2.339 24 V HA 0.345 4.465 4.120 0.000 0.000 0.261 24 V C 0.202 176.297 176.094 0.001 0.000 1.058 24 V CA -0.667 61.637 62.300 0.006 0.000 0.897 24 V CB 0.044 31.869 31.823 0.005 0.000 1.052 24 V HN 0.571 nan 8.190 nan 0.000 0.480 25 L N 3.839 125.068 121.223 0.010 0.000 2.453 25 L HA 0.702 5.042 4.340 0.000 0.000 0.261 25 L C 1.323 178.202 176.870 0.017 0.000 1.179 25 L CA 0.782 55.629 54.840 0.011 0.000 0.813 25 L CB 0.445 42.515 42.059 0.019 0.000 1.110 25 L HN 0.800 nan 8.230 nan 0.000 0.466 26 G N -0.010 108.797 108.800 0.011 0.000 2.234 26 G HA2 0.326 4.286 3.960 0.000 0.000 0.153 26 G HA3 0.326 4.286 3.960 0.000 0.000 0.153 26 G C 0.150 175.054 174.900 0.006 0.000 1.013 26 G CA -0.237 44.872 45.100 0.015 0.000 0.712 26 G HN 1.331 nan 8.290 nan 0.000 0.491 27 G N -1.074 107.724 108.800 -0.004 0.000 2.326 27 G HA2 0.482 4.442 3.960 0.000 0.000 0.413 27 G HA3 0.482 4.442 3.960 0.000 0.000 0.413 27 G C -0.222 174.666 174.900 -0.020 0.000 1.444 27 G CA 0.433 45.528 45.100 -0.007 0.000 1.002 27 G HN 1.664 nan 8.290 nan 0.000 0.649 28 S N -0.113 115.573 115.700 -0.023 0.000 2.568 28 S HA 0.360 4.830 4.470 0.000 0.000 0.282 28 S C 1.372 175.972 174.600 -0.000 0.000 1.338 28 S CA 1.022 59.184 58.200 -0.063 0.000 1.045 28 S CB -0.084 63.087 63.200 -0.048 0.000 0.873 28 S HN 1.406 nan 8.310 nan 0.000 0.516 29 H N -0.090 118.957 119.070 -0.039 0.000 2.932 29 H HA -0.170 4.386 4.556 0.000 0.000 0.290 29 H C 0.566 175.843 175.328 -0.085 0.000 1.108 29 H CA 1.294 57.308 56.048 -0.056 0.000 1.172 29 H CB -1.079 28.654 29.762 -0.048 0.000 1.325 29 H HN 0.619 nan 8.280 nan 0.000 0.354 30 R N 1.713 122.214 120.500 0.001 0.000 2.480 30 R HA -0.030 4.310 4.340 0.000 0.000 0.303 30 R C 1.391 177.611 176.300 -0.132 0.000 0.985 30 R CA -0.019 56.051 56.100 -0.050 0.000 1.051 30 R CB 0.520 30.800 30.300 -0.033 0.000 0.935 30 R HN 0.110 nan 8.270 nan 0.000 0.410 31 R N 3.481 123.813 120.500 -0.279 0.000 2.089 31 R HA -0.057 4.283 4.340 0.000 0.000 0.222 31 R C 0.241 176.160 176.300 -0.635 0.000 1.151 31 R CA 1.643 57.349 56.100 -0.657 0.000 0.908 31 R CB -0.568 28.999 30.300 -1.221 0.000 0.813 31 R HN 0.591 nan 8.270 nan 0.000 0.440 32 Y N -1.933 118.383 120.300 0.027 0.000 2.773 32 Y HA 0.744 5.294 4.550 0.000 0.000 0.323 32 Y C -0.040 175.873 175.900 0.022 0.000 1.183 32 Y CA -1.325 56.788 58.100 0.022 0.000 1.144 32 Y CB 0.884 39.356 38.460 0.020 0.000 1.340 32 Y HN 0.226 nan 8.280 nan 0.000 0.531 33 A N -0.718 122.227 122.820 0.208 0.000 2.564 33 A HA 0.978 5.298 4.320 0.000 0.000 0.288 33 A C -0.232 177.409 177.584 0.095 0.000 1.164 33 A CA -0.172 51.937 52.037 0.120 0.000 0.712 33 A CB 1.411 20.456 19.000 0.075 0.000 1.303 33 A HN 1.424 nan 8.150 nan 0.000 0.418 34 G N -2.002 106.837 108.800 0.066 0.000 2.539 34 G HA2 0.570 4.530 3.960 0.000 0.000 0.138 34 G HA3 0.570 4.530 3.960 0.000 0.000 0.138 34 G C 0.892 175.813 174.900 0.034 0.000 1.148 34 G CA 1.163 46.289 45.100 0.043 0.000 1.057 34 G HN 2.206 nan 8.290 nan 0.000 0.511 35 V N -1.516 118.424 119.914 0.043 0.000 1.262 35 V HA -0.195 3.925 4.120 0.000 0.000 0.113 35 V C 1.541 177.648 176.094 0.023 0.000 1.035 35 V CA 2.695 65.025 62.300 0.049 0.000 2.772 35 V CB -1.555 30.311 31.823 0.072 0.000 0.671 35 V HN 2.683 nan 8.190 nan 0.000 0.365 36 G N 1.403 110.235 108.800 0.053 0.000 4.613 36 G HA2 0.544 4.504 3.960 0.000 0.000 0.232 36 G HA3 0.544 4.504 3.960 0.000 0.000 0.232 36 G C -0.874 174.110 174.900 0.139 0.000 0.947 36 G CA 0.211 45.333 45.100 0.037 0.000 0.715 36 G HN 0.686 nan 8.290 nan 0.000 0.518 37 D N 0.812 121.251 120.400 0.066 0.000 2.228 37 D HA 0.396 5.036 4.640 0.000 0.000 0.247 37 D C 0.359 176.697 176.300 0.063 0.000 0.995 37 D CA -0.431 53.637 54.000 0.113 0.000 0.903 37 D CB 2.254 43.104 40.800 0.084 0.000 1.205 37 D HN -0.015 nan 8.370 nan 0.000 0.459 38 I N 1.799 122.439 120.570 0.118 0.000 2.529 38 I HA 0.214 4.384 4.170 0.000 0.000 0.284 38 I C 0.273 176.413 176.117 0.040 0.000 1.082 38 I CA -0.075 61.273 61.300 0.081 0.000 1.406 38 I CB 0.398 38.471 38.000 0.122 0.000 1.405 38 I HN 0.144 nan 8.210 nan 0.000 0.548 39 I N 4.911 125.490 120.570 0.015 0.000 2.686 39 I HA 0.240 4.410 4.170 0.000 0.000 0.295 39 I C -0.009 176.111 176.117 0.005 0.000 1.114 39 I CA -1.245 60.061 61.300 0.010 0.000 1.038 39 I CB 1.925 39.926 38.000 0.002 0.000 1.238 39 I HN 0.375 nan 8.210 nan 0.000 0.420 40 K N 4.210 124.613 120.400 0.006 0.000 2.338 40 K HA 0.394 4.714 4.320 0.000 0.000 0.290 40 K C -0.611 175.989 176.600 -0.001 0.000 1.069 40 K CA -0.003 56.286 56.287 0.003 0.000 0.941 40 K CB 0.090 32.591 32.500 0.002 0.000 1.023 40 K HN 0.460 nan 8.250 nan 0.000 0.477 41 I N 2.189 122.756 120.570 -0.004 0.000 3.062 41 I HA 0.453 4.623 4.170 0.000 0.000 0.316 41 I C -0.603 175.510 176.117 -0.007 0.000 1.041 41 I CA -0.062 61.233 61.300 -0.008 0.000 1.069 41 I CB 2.163 40.155 38.000 -0.013 0.000 1.300 41 I HN 0.628 nan 8.210 nan 0.000 0.518 42 T N 5.158 119.706 114.554 -0.009 0.000 3.223 42 T HA 0.368 4.718 4.350 0.000 0.000 0.334 42 T C -0.510 174.183 174.700 -0.010 0.000 0.940 42 T CA -0.330 61.765 62.100 -0.008 0.000 1.272 42 T CB -0.257 68.608 68.868 -0.006 0.000 0.982 42 T HN 0.293 nan 8.240 nan 0.000 0.512 43 I N 3.080 123.643 120.570 -0.012 0.000 3.214 43 I HA -0.129 4.041 4.170 0.000 0.000 0.332 43 I C 1.555 177.664 176.117 -0.014 0.000 1.225 43 I CA 0.813 62.104 61.300 -0.015 0.000 1.453 43 I CB 0.452 38.444 38.000 -0.014 0.000 1.321 43 I HN 0.392 nan 8.210 nan 0.000 0.518 44 K N 5.065 125.455 120.400 -0.016 0.000 2.370 44 K HA 0.175 4.495 4.320 0.000 0.000 0.194 44 K C 1.114 177.704 176.600 -0.017 0.000 1.070 44 K CA 0.528 56.806 56.287 -0.015 0.000 0.998 44 K CB 0.606 33.098 32.500 -0.014 0.000 0.911 44 K HN 0.630 nan 8.250 nan 0.000 0.533 45 E N 0.299 120.487 120.200 -0.021 0.000 2.307 45 E HA 0.233 4.583 4.350 0.000 0.000 0.192 45 E C -0.259 176.327 176.600 -0.024 0.000 0.967 45 E CA 0.409 56.795 56.400 -0.023 0.000 1.042 45 E CB 0.561 30.244 29.700 -0.029 0.000 1.126 45 E HN 0.088 nan 8.360 nan 0.000 0.484 46 A N 1.226 124.029 122.820 -0.029 0.000 2.459 46 A HA -0.230 4.090 4.320 0.000 0.000 0.685 46 A C -0.170 177.397 177.584 -0.029 0.000 0.157 46 A CA 0.519 52.539 52.037 -0.028 0.000 0.058 46 A CB -1.248 17.740 19.000 -0.020 0.000 3.969 46 A HN 0.347 nan 8.150 nan 0.000 0.548 47 I N 2.964 123.516 120.570 -0.030 0.000 2.797 47 I HA 0.348 4.518 4.170 0.000 0.000 0.310 47 I C -0.268 175.838 176.117 -0.019 0.000 0.990 47 I CA -1.763 59.521 61.300 -0.028 0.000 1.228 47 I CB 1.439 39.420 38.000 -0.032 0.000 1.406 47 I HN 0.757 nan 8.210 nan 0.000 0.534 48 P HA -0.151 nan 4.420 nan 0.000 0.216 48 P C 0.879 178.174 177.300 -0.008 0.000 1.153 48 P CA 1.593 64.687 63.100 -0.011 0.000 0.858 48 P CB 0.258 31.952 31.700 -0.010 0.000 0.789 49 R N -0.748 119.747 120.500 -0.008 0.000 1.855 49 R HA 0.338 4.678 4.340 0.000 0.000 0.168 49 R C 1.471 177.769 176.300 -0.004 0.000 1.791 49 R CA 0.566 56.664 56.100 -0.004 0.000 1.428 49 R CB -1.247 29.052 30.300 -0.001 0.000 1.037 49 R HN 0.180 nan 8.270 nan 0.000 0.483 50 G N 1.064 109.862 108.800 -0.003 0.000 2.622 50 G HA2 -0.385 3.575 3.960 0.000 0.000 0.272 50 G HA3 -0.385 3.575 3.960 0.000 0.000 0.272 50 G C 0.218 175.119 174.900 0.002 0.000 1.308 50 G CA 0.781 45.880 45.100 -0.001 0.000 0.919 50 G HN 0.438 nan 8.290 nan 0.000 0.565 51 K N -1.277 119.125 120.400 0.003 0.000 2.399 51 K HA 0.460 4.780 4.320 0.000 0.000 0.196 51 K C 0.840 177.440 176.600 0.001 0.000 1.103 51 K CA 0.842 57.132 56.287 0.004 0.000 0.986 51 K CB 0.401 32.907 32.500 0.009 0.000 0.952 51 K HN 1.084 nan 8.250 nan 0.000 0.541 52 V N 0.450 120.362 119.914 -0.002 0.000 2.914 52 V HA 0.602 4.722 4.120 0.000 0.000 0.314 52 V C -1.230 174.860 176.094 -0.008 0.000 1.084 52 V CA -1.144 61.153 62.300 -0.004 0.000 0.963 52 V CB 1.693 33.513 31.823 -0.005 0.000 1.025 52 V HN 0.033 nan 8.190 nan 0.000 0.432 53 K N 1.975 122.371 120.400 -0.007 0.000 2.340 53 K HA 0.519 4.839 4.320 0.000 0.000 0.244 53 K C -0.482 176.112 176.600 -0.009 0.000 0.973 53 K CA -0.714 55.568 56.287 -0.009 0.000 0.828 53 K CB 1.918 34.414 32.500 -0.007 0.000 1.226 53 K HN 0.908 nan 8.250 nan 0.000 0.437 54 K N 0.256 120.650 120.400 -0.011 0.000 2.586 54 K HA 0.020 4.340 4.320 0.000 0.000 0.280 54 K C 0.762 177.357 176.600 -0.008 0.000 0.972 54 K CA 1.270 57.551 56.287 -0.011 0.000 1.040 54 K CB -0.676 31.817 32.500 -0.011 0.000 0.870 54 K HN 0.999 nan 8.250 nan 0.000 0.497 55 G N 1.518 110.313 108.800 -0.008 0.000 2.254 55 G HA2 -0.217 3.743 3.960 0.000 0.000 0.225 55 G HA3 -0.217 3.743 3.960 0.000 0.000 0.225 55 G C -0.372 174.524 174.900 -0.005 0.000 1.003 55 G CA 0.171 45.267 45.100 -0.006 0.000 0.622 55 G HN 0.738 nan 8.290 nan 0.000 0.507 56 D N 0.698 121.094 120.400 -0.006 0.000 2.443 56 D HA 0.386 5.026 4.640 0.000 0.000 0.239 56 D C 0.339 176.636 176.300 -0.005 0.000 1.136 56 D CA 0.546 54.543 54.000 -0.005 0.000 0.879 56 D CB 1.779 42.576 40.800 -0.005 0.000 1.195 56 D HN 0.201 nan 8.370 nan 0.000 0.443 57 V N 4.662 124.574 119.914 -0.003 0.000 2.304 57 V HA 0.324 4.444 4.120 0.000 0.000 0.278 57 V C 0.521 176.614 176.094 -0.001 0.000 1.018 57 V CA -0.423 61.875 62.300 -0.003 0.000 0.814 57 V CB 0.456 32.278 31.823 -0.002 0.000 1.021 57 V HN 0.334 nan 8.190 nan 0.000 0.440 58 L N 3.022 124.244 121.223 -0.001 0.000 2.307 58 L HA 0.834 5.174 4.340 0.000 0.000 0.252 58 L C -0.392 176.479 176.870 0.002 0.000 1.191 58 L CA -1.299 53.542 54.840 0.001 0.000 1.206 58 L CB 1.416 43.476 42.059 0.001 0.000 1.687 58 L HN 0.458 nan 8.230 nan 0.000 0.520 59 K N -0.138 120.264 120.400 0.004 0.000 2.400 59 K HA 0.969 5.289 4.320 0.000 0.000 0.246 59 K C -1.279 175.319 176.600 -0.004 0.000 0.995 59 K CA -0.809 55.481 56.287 0.005 0.000 0.840 59 K CB 2.545 35.056 32.500 0.018 0.000 1.293 59 K HN 0.820 nan 8.250 nan 0.000 0.445 60 A N 0.464 123.275 122.820 -0.015 0.000 2.602 60 A HA 0.580 4.900 4.320 0.000 0.000 0.290 60 A C -1.232 176.302 177.584 -0.083 0.000 1.114 60 A CA -0.739 51.270 52.037 -0.046 0.000 0.683 60 A CB 1.525 20.496 19.000 -0.048 0.000 1.281 60 A HN 0.751 nan 8.150 nan 0.000 0.416 61 V N -0.515 119.300 119.914 -0.166 0.000 2.435 61 V HA 0.686 4.806 4.120 0.000 0.000 0.290 61 V C -0.082 175.883 176.094 -0.215 0.000 1.030 61 V CA -0.760 61.370 62.300 -0.283 0.000 0.881 61 V CB 1.027 32.462 31.823 -0.647 0.000 0.983 61 V HN 0.776 nan 8.190 nan 0.000 0.445 62 V N 5.763 125.581 119.914 -0.161 0.000 2.390 62 V HA 0.051 4.171 4.120 0.000 0.000 0.260 62 V C 1.297 177.298 176.094 -0.155 0.000 1.043 62 V CA 0.217 62.444 62.300 -0.120 0.000 1.047 62 V CB 0.461 32.247 31.823 -0.061 0.000 1.066 62 V HN 0.863 nan 8.190 nan 0.000 0.481 63 V N 4.816 124.622 119.914 -0.180 0.000 2.535 63 V HA 0.084 4.204 4.120 0.000 0.000 0.246 63 V C 1.065 176.982 176.094 -0.296 0.000 1.045 63 V CA 1.300 63.472 62.300 -0.212 0.000 1.058 63 V CB -0.307 31.395 31.823 -0.201 0.000 0.689 63 V HN 0.790 nan 8.190 nan 0.000 0.461 64 R N -0.613 119.698 120.500 -0.315 0.000 2.725 64 R HA 0.609 4.949 4.340 0.000 0.000 0.277 64 R C -0.636 175.555 176.300 -0.180 0.000 0.987 64 R CA -0.030 55.790 56.100 -0.468 0.000 0.901 64 R CB 2.288 32.117 30.300 -0.785 0.000 1.207 64 R HN 0.336 nan 8.270 nan 0.000 0.463 65 T N -2.210 112.327 114.554 -0.028 0.000 2.896 65 T HA 0.389 4.739 4.350 0.000 0.000 0.297 65 T C 0.358 175.144 174.700 0.143 0.000 1.108 65 T CA -1.046 61.085 62.100 0.052 0.000 1.004 65 T CB 2.169 71.066 68.868 0.048 0.000 1.159 65 T HN 0.416 nan 8.240 nan 0.000 0.499 66 K N -0.105 120.344 120.400 0.082 0.000 2.116 66 K HA 0.056 4.376 4.320 0.000 0.000 0.203 66 K C 2.064 178.699 176.600 0.058 0.000 1.052 66 K CA 0.394 56.728 56.287 0.078 0.000 0.952 66 K CB -0.033 32.489 32.500 0.037 0.000 0.729 66 K HN 0.308 nan 8.250 nan 0.000 0.446 67 K N 0.383 120.804 120.400 0.035 0.000 2.032 67 K HA -0.078 4.242 4.320 0.000 0.000 0.209 67 K C 1.138 177.759 176.600 0.035 0.000 1.048 67 K CA 1.420 57.715 56.287 0.014 0.000 0.927 67 K CB -0.458 32.036 32.500 -0.011 0.000 0.712 67 K HN 0.401 nan 8.250 nan 0.000 0.441 68 G N -1.170 107.678 108.800 0.080 0.000 2.472 68 G HA2 -0.162 3.798 3.960 0.000 0.000 0.205 68 G HA3 -0.162 3.798 3.960 0.000 0.000 0.205 68 G C -1.260 173.695 174.900 0.092 0.000 1.270 68 G CA -0.420 44.740 45.100 0.100 0.000 0.974 68 G HN 0.099 nan 8.290 nan 0.000 0.542 69 V N 0.980 120.937 119.914 0.073 0.000 2.851 69 V HA 0.742 4.862 4.120 0.000 0.000 0.307 69 V C 0.044 176.160 176.094 0.035 0.000 1.129 69 V CA -0.469 61.870 62.300 0.066 0.000 0.932 69 V CB 1.894 33.776 31.823 0.099 0.000 1.024 69 V HN 1.270 nan 8.190 nan 0.000 0.426 70 R N 3.049 123.567 120.500 0.030 0.000 2.664 70 R HA 0.810 5.150 4.340 0.000 0.000 0.286 70 R C -1.130 175.183 176.300 0.022 0.000 0.967 70 R CA -0.981 55.130 56.100 0.018 0.000 0.933 70 R CB 2.201 32.509 30.300 0.013 0.000 1.146 70 R HN 0.479 nan 8.270 nan 0.000 0.468 71 R N 2.069 122.578 120.500 0.015 0.000 2.637 71 R HA 0.330 4.670 4.340 0.000 0.000 0.291 71 R C -2.010 174.297 176.300 0.012 0.000 0.963 71 R CA -2.257 53.854 56.100 0.017 0.000 0.901 71 R CB 1.394 31.705 30.300 0.017 0.000 1.160 71 R HN 0.443 nan 8.270 nan 0.000 0.457 72 P HA -0.382 nan 4.420 nan 0.000 0.250 72 P C 0.654 177.958 177.300 0.007 0.000 0.758 72 P CA 2.323 65.429 63.100 0.010 0.000 1.066 72 P CB -0.121 31.585 31.700 0.010 0.000 0.792 73 D N -1.196 119.207 120.400 0.005 0.000 2.292 73 D HA -0.191 4.449 4.640 0.000 0.000 0.205 73 D C 1.536 177.837 176.300 0.001 0.000 0.994 73 D CA 2.186 56.187 54.000 0.002 0.000 0.897 73 D CB -1.058 39.742 40.800 0.001 0.000 0.907 73 D HN 0.616 nan 8.370 nan 0.000 0.467 74 G N -0.084 108.717 108.800 0.002 0.000 2.284 74 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 74 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 74 G C 0.365 175.263 174.900 -0.003 0.000 1.009 74 G CA 0.473 45.573 45.100 0.001 0.000 0.625 74 G HN 0.975 nan 8.290 nan 0.000 0.501 75 S N 0.503 116.200 115.700 -0.006 0.000 2.626 75 S HA 0.431 4.901 4.470 0.000 0.000 0.303 75 S C 0.341 174.933 174.600 -0.014 0.000 1.256 75 S CA 0.336 58.529 58.200 -0.012 0.000 1.069 75 S CB 1.630 64.822 63.200 -0.013 0.000 0.807 75 S HN 1.244 nan 8.310 nan 0.000 0.500 76 V N 4.510 124.410 119.914 -0.023 0.000 2.732 76 V HA 0.547 4.667 4.120 0.000 0.000 0.310 76 V C 0.224 176.284 176.094 -0.057 0.000 1.053 76 V CA -0.952 61.333 62.300 -0.027 0.000 0.957 76 V CB 1.529 33.339 31.823 -0.022 0.000 1.018 76 V HN 0.912 nan 8.190 nan 0.000 0.452 77 I N 4.305 124.834 120.570 -0.069 0.000 2.436 77 I HA 0.625 4.795 4.170 0.000 0.000 0.289 77 I C -0.199 175.789 176.117 -0.215 0.000 1.010 77 I CA -0.569 60.632 61.300 -0.165 0.000 1.098 77 I CB 1.710 39.618 38.000 -0.154 0.000 1.266 77 I HN 0.749 nan 8.210 nan 0.000 0.434 78 R N 4.643 124.941 120.500 -0.337 0.000 2.795 78 R HA 0.799 5.139 4.340 0.000 0.000 0.275 78 R C -1.840 174.184 176.300 -0.459 0.000 0.981 78 R CA -0.770 55.179 56.100 -0.251 0.000 0.917 78 R CB 1.720 31.974 30.300 -0.076 0.000 1.202 78 R HN 0.194 nan 8.270 nan 0.000 0.469 79 F N -0.066 119.882 119.950 -0.004 0.000 2.561 79 F HA 0.311 4.838 4.527 -0.000 0.000 0.321 79 F C -0.279 175.518 175.800 -0.005 0.000 1.065 79 F CA -1.300 56.699 58.000 -0.002 0.000 0.934 79 F CB 1.683 40.683 39.000 -0.001 0.000 1.215 79 F HN 0.459 nan 8.300 nan 0.000 0.471 80 D N 2.206 122.708 120.400 0.171 0.000 2.558 80 D HA 0.472 5.112 4.640 0.000 0.000 0.221 80 D C 0.424 176.775 176.300 0.086 0.000 1.143 80 D CA 0.269 54.325 54.000 0.094 0.000 1.010 80 D CB 0.338 41.172 40.800 0.056 0.000 1.068 80 D HN 0.856 nan 8.370 nan 0.000 0.511 81 G N 1.104 109.955 108.800 0.084 0.000 2.321 81 G HA2 -0.053 3.907 3.960 0.000 0.000 0.339 81 G HA3 -0.053 3.907 3.960 0.000 0.000 0.339 81 G C -1.422 173.490 174.900 0.021 0.000 1.518 81 G CA -1.097 44.028 45.100 0.041 0.000 0.994 81 G HN 0.152 nan 8.290 nan 0.000 0.668 82 N N 0.569 119.264 118.700 -0.009 0.000 2.511 82 N HA 0.614 5.354 4.740 0.000 0.000 0.249 82 N C 0.041 175.514 175.510 -0.061 0.000 0.971 82 N CA 0.191 53.220 53.050 -0.035 0.000 0.938 82 N CB 1.869 40.344 38.487 -0.020 0.000 1.131 82 N HN 0.999 nan 8.380 nan 0.000 0.505 83 A N 1.144 123.901 122.820 -0.105 0.000 2.337 83 A HA 0.808 5.128 4.320 0.000 0.000 0.331 83 A C 0.145 177.659 177.584 -0.117 0.000 1.137 83 A CA -0.601 51.371 52.037 -0.108 0.000 0.807 83 A CB 0.860 19.782 19.000 -0.129 0.000 1.250 83 A HN 0.816 nan 8.150 nan 0.000 0.468 84 C N -0.676 118.567 119.300 -0.095 0.000 3.291 84 C HA 0.878 5.338 4.460 0.000 0.000 0.316 84 C C -1.078 173.860 174.990 -0.086 0.000 1.391 84 C CA -0.688 58.270 59.018 -0.101 0.000 1.394 84 C CB 0.844 28.535 27.740 -0.082 0.000 1.744 84 C HN 0.796 nan 8.230 nan 0.000 0.461 85 V N 2.498 122.352 119.914 -0.101 0.000 2.483 85 V HA 0.433 4.553 4.120 0.000 0.000 0.297 85 V C -0.001 176.052 176.094 -0.067 0.000 1.027 85 V CA -0.315 61.940 62.300 -0.076 0.000 0.855 85 V CB 1.505 33.275 31.823 -0.088 0.000 0.995 85 V HN 0.872 nan 8.190 nan 0.000 0.424 86 L N 6.014 127.214 121.223 -0.037 0.000 2.456 86 L HA 0.511 4.851 4.340 0.000 0.000 0.272 86 L C -0.509 176.352 176.870 -0.014 0.000 1.189 86 L CA 0.036 54.861 54.840 -0.024 0.000 0.846 86 L CB -0.028 42.023 42.059 -0.014 0.000 1.111 86 L HN 0.448 nan 8.230 nan 0.000 0.475 87 L N 1.342 122.563 121.223 -0.003 0.000 2.409 87 L HA 0.423 4.763 4.340 0.000 0.000 0.262 87 L C 0.035 176.917 176.870 0.021 0.000 0.992 87 L CA -0.835 54.014 54.840 0.015 0.000 0.817 87 L CB 1.638 43.717 42.059 0.034 0.000 1.350 87 L HN 0.622 nan 8.230 nan 0.000 0.411 88 N N 1.549 120.264 118.700 0.025 0.000 2.301 88 N HA -0.140 4.600 4.740 0.000 0.000 0.267 88 N C 0.342 175.866 175.510 0.023 0.000 1.304 88 N CA 0.422 53.485 53.050 0.021 0.000 0.851 88 N CB 0.635 39.136 38.487 0.022 0.000 1.070 88 N HN 0.907 nan 8.380 nan 0.000 0.483 89 N N 3.800 122.510 118.700 0.017 0.000 2.018 89 N HA -0.298 4.442 4.740 0.000 0.000 0.196 89 N C 1.736 177.257 175.510 0.018 0.000 1.043 89 N CA 1.651 54.711 53.050 0.017 0.000 0.856 89 N CB -0.146 38.348 38.487 0.011 0.000 1.042 89 N HN 0.698 nan 8.380 nan 0.000 0.423 90 N N -0.504 118.205 118.700 0.014 0.000 2.060 90 N HA -0.131 4.609 4.740 0.000 0.000 0.195 90 N C -0.385 175.134 175.510 0.015 0.000 1.028 90 N CA 1.290 54.347 53.050 0.013 0.000 0.861 90 N CB -0.003 38.490 38.487 0.010 0.000 1.029 90 N HN 0.097 nan 8.380 nan 0.000 0.428 91 S N 1.003 116.715 115.700 0.019 0.000 2.472 91 S HA 0.172 4.642 4.470 0.000 0.000 0.191 91 S C -1.101 173.518 174.600 0.033 0.000 1.244 91 S CA -0.640 57.572 58.200 0.021 0.000 1.227 91 S CB 0.813 64.022 63.200 0.015 0.000 1.381 91 S HN 0.317 nan 8.310 nan 0.000 0.394 92 E N 1.403 121.631 120.200 0.047 0.000 3.911 92 E HA -0.222 4.128 4.350 0.000 0.000 0.227 92 E C -0.329 176.318 176.600 0.078 0.000 1.503 92 E CA 0.827 57.275 56.400 0.079 0.000 2.398 92 E CB -0.548 29.208 29.700 0.093 0.000 2.117 92 E HN 0.564 nan 8.360 nan 0.000 0.454 93 Q N -1.210 118.660 119.800 0.116 0.000 3.230 93 Q HA -0.122 4.218 4.340 0.000 0.000 0.025 93 Q C -2.244 173.796 176.000 0.065 0.000 1.707 93 Q CA 1.098 56.960 55.803 0.099 0.000 0.242 93 Q CB -1.282 27.495 28.738 0.065 0.000 0.584 93 Q HN 0.444 nan 8.270 nan 0.000 0.322 94 P HA 0.018 nan 4.420 nan 0.000 0.271 94 P C 0.549 177.863 177.300 0.024 0.000 1.233 94 P CA 0.036 63.151 63.100 0.026 0.000 0.795 94 P CB 0.518 32.229 31.700 0.018 0.000 0.936 95 I N -0.886 119.695 120.570 0.018 0.000 4.456 95 I HA 0.331 4.501 4.170 0.000 0.000 0.329 95 I C 0.905 177.035 176.117 0.022 0.000 1.313 95 I CA 0.116 61.427 61.300 0.018 0.000 1.205 95 I CB -0.069 37.939 38.000 0.015 0.000 1.179 95 I HN 0.370 nan 8.210 nan 0.000 0.419 96 G N -0.394 108.423 108.800 0.027 0.000 2.507 96 G HA2 0.280 4.240 3.960 0.000 0.000 0.271 96 G HA3 0.280 4.240 3.960 0.000 0.000 0.271 96 G C 0.596 175.517 174.900 0.036 0.000 1.189 96 G CA 0.450 45.576 45.100 0.042 0.000 0.859 96 G HN 0.126 nan 8.290 nan 0.000 0.542 97 T N -0.494 114.084 114.554 0.041 0.000 3.051 97 T HA 0.169 4.519 4.350 0.000 0.000 0.255 97 T C 0.770 175.467 174.700 -0.005 0.000 1.085 97 T CA 0.512 62.623 62.100 0.019 0.000 1.109 97 T CB -0.164 68.716 68.868 0.020 0.000 0.921 97 T HN 0.314 nan 8.240 nan 0.000 0.488 98 R N 0.364 120.868 120.500 0.007 0.000 2.725 98 R HA 0.562 4.902 4.340 0.000 0.000 0.277 98 R C -1.655 174.602 176.300 -0.071 0.000 0.987 98 R CA -0.807 55.231 56.100 -0.103 0.000 0.901 98 R CB 1.361 31.513 30.300 -0.246 0.000 1.207 98 R HN 0.144 nan 8.270 nan 0.000 0.463 99 I N 2.510 122.976 120.570 -0.173 0.000 2.406 99 I HA 0.379 4.549 4.170 0.000 0.000 0.290 99 I C -0.693 175.322 176.117 -0.171 0.000 0.999 99 I CA -0.391 60.878 61.300 -0.052 0.000 1.124 99 I CB 0.857 38.834 38.000 -0.038 0.000 1.289 99 I HN 0.333 nan 8.210 nan 0.000 0.441 100 F N 3.997 123.928 119.950 -0.032 0.000 2.422 100 F HA 0.775 5.302 4.527 -0.000 0.000 0.333 100 F C 0.942 176.721 175.800 -0.035 0.000 1.095 100 F CA -0.879 57.105 58.000 -0.026 0.000 1.038 100 F CB 1.318 40.304 39.000 -0.023 0.000 1.156 100 F HN 0.655 nan 8.300 nan 0.000 0.483 101 G N 2.808 111.690 108.800 0.137 0.000 2.722 101 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 101 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 101 G C -3.138 171.784 174.900 0.036 0.000 1.282 101 G CA -1.505 43.641 45.100 0.077 0.000 0.817 101 G HN 0.514 nan 8.290 nan 0.000 0.605 102 P HA 0.431 nan 4.420 nan 0.000 0.271 102 P C 0.747 178.081 177.300 0.056 0.000 1.220 102 P CA 0.332 63.490 63.100 0.096 0.000 0.768 102 P CB 1.369 33.176 31.700 0.179 0.000 0.848 103 V N 1.179 121.113 119.914 0.034 0.000 3.406 103 V HA 0.784 4.904 4.120 0.000 0.000 0.305 103 V C 0.251 176.408 176.094 0.104 0.000 1.136 103 V CA -0.499 61.791 62.300 -0.016 0.000 1.011 103 V CB 0.986 32.791 31.823 -0.032 0.000 1.221 103 V HN 0.698 nan 8.190 nan 0.000 0.454 104 T N -0.636 113.969 114.554 0.086 0.000 2.918 104 T HA 0.480 4.830 4.350 0.000 0.000 0.286 104 T C 0.777 175.531 174.700 0.089 0.000 1.026 104 T CA -0.579 61.605 62.100 0.140 0.000 1.031 104 T CB 1.603 70.573 68.868 0.170 0.000 1.046 104 T HN 1.039 nan 8.240 nan 0.000 0.479 105 R N 0.897 121.447 120.500 0.085 0.000 2.369 105 R HA 0.017 4.357 4.340 0.000 0.000 0.200 105 R C 0.358 176.701 176.300 0.071 0.000 1.046 105 R CA 0.659 56.799 56.100 0.067 0.000 1.057 105 R CB -0.875 29.458 30.300 0.054 0.000 0.888 105 R HN 0.706 nan 8.270 nan 0.000 0.474 106 E N 0.455 120.704 120.200 0.082 0.000 2.358 106 E HA 0.035 4.385 4.350 0.000 0.000 0.195 106 E C 0.677 177.350 176.600 0.122 0.000 1.010 106 E CA 0.396 56.849 56.400 0.090 0.000 0.856 106 E CB 0.049 29.804 29.700 0.090 0.000 0.795 106 E HN 0.187 nan 8.360 nan 0.000 0.504 107 L N 0.351 121.648 121.223 0.123 0.000 2.653 107 L HA 0.125 4.465 4.340 0.000 0.000 0.231 107 L C 0.955 177.926 176.870 0.168 0.000 1.153 107 L CA 0.267 55.223 54.840 0.193 0.000 0.933 107 L CB -0.152 41.977 42.059 0.117 0.000 1.175 107 L HN 0.014 nan 8.230 nan 0.000 0.473 108 R N -0.312 120.251 120.500 0.105 0.000 4.054 108 R HA 0.160 4.500 4.340 0.000 0.000 0.227 108 R C 0.178 176.510 176.300 0.054 0.000 1.902 108 R CA 0.146 56.289 56.100 0.072 0.000 1.590 108 R CB -0.835 29.496 30.300 0.050 0.000 1.245 108 R HN 0.284 nan 8.270 nan 0.000 0.647 109 S N -0.913 114.824 115.700 0.062 0.000 2.578 109 S HA 0.194 4.664 4.470 0.000 0.000 0.283 109 S C 0.536 175.115 174.600 -0.035 0.000 1.195 109 S CA -0.939 57.250 58.200 -0.018 0.000 1.050 109 S CB 1.976 65.112 63.200 -0.107 0.000 1.012 109 S HN 0.338 nan 8.310 nan 0.000 0.511 110 E N 1.669 121.835 120.200 -0.057 0.000 2.169 110 E HA -0.235 4.115 4.350 0.000 0.000 0.202 110 E C 1.959 178.527 176.600 -0.053 0.000 1.016 110 E CA 2.141 58.513 56.400 -0.047 0.000 0.817 110 E CB -0.094 29.573 29.700 -0.053 0.000 0.736 110 E HN 0.748 nan 8.360 nan 0.000 0.462 111 K N 0.210 120.530 120.400 -0.133 0.000 2.005 111 K HA -0.058 4.262 4.320 0.000 0.000 0.206 111 K C 1.568 178.196 176.600 0.047 0.000 1.044 111 K CA 1.080 57.290 56.287 -0.128 0.000 0.942 111 K CB -0.863 31.436 32.500 -0.337 0.000 0.727 111 K HN 0.225 nan 8.250 nan 0.000 0.439 112 F N 1.698 121.649 119.950 0.002 0.000 2.712 112 F HA 0.068 4.595 4.527 0.000 0.000 0.297 112 F C 1.838 177.639 175.800 0.001 0.000 1.278 112 F CA -0.704 57.297 58.000 0.001 0.000 1.441 112 F CB -0.080 38.922 39.000 0.002 0.000 1.063 112 F HN -0.064 nan 8.300 nan 0.000 0.511 113 M N 0.337 120.029 119.600 0.154 0.000 2.191 113 M HA -0.125 4.355 4.480 0.000 0.000 0.262 113 M C 2.339 178.680 176.300 0.069 0.000 1.083 113 M CA 1.372 56.724 55.300 0.087 0.000 1.154 113 M CB -0.856 31.773 32.600 0.047 0.000 1.344 113 M HN 0.144 nan 8.290 nan 0.000 0.431 114 K N 0.364 120.803 120.400 0.066 0.000 2.293 114 K HA -0.206 4.114 4.320 0.000 0.000 0.204 114 K C 1.836 178.454 176.600 0.031 0.000 1.045 114 K CA 1.171 57.484 56.287 0.043 0.000 0.933 114 K CB -0.132 32.394 32.500 0.044 0.000 0.736 114 K HN 0.393 nan 8.250 nan 0.000 0.463 115 I N 0.211 120.805 120.570 0.041 0.000 2.512 115 I HA -0.130 4.040 4.170 0.000 0.000 0.247 115 I C 1.579 177.701 176.117 0.008 0.000 1.094 115 I CA 0.600 61.907 61.300 0.012 0.000 1.427 115 I CB -0.068 37.927 38.000 -0.009 0.000 1.149 115 I HN 0.092 nan 8.210 nan 0.000 0.438 116 I N 0.956 121.543 120.570 0.028 0.000 2.953 116 I HA -0.144 4.026 4.170 0.000 0.000 0.271 116 I C 1.673 177.799 176.117 0.015 0.000 1.286 116 I CA 1.329 62.644 61.300 0.025 0.000 1.449 116 I CB -1.486 36.540 38.000 0.044 0.000 1.086 116 I HN 0.285 nan 8.210 nan 0.000 0.483 117 S N -0.412 115.294 115.700 0.010 0.000 2.583 117 S HA 0.536 5.006 4.470 0.000 0.000 0.239 117 S C 0.074 174.666 174.600 -0.014 0.000 0.966 117 S CA -0.548 57.653 58.200 0.002 0.000 0.973 117 S CB -0.516 62.688 63.200 0.006 0.000 0.794 117 S HN 0.241 nan 8.310 nan 0.000 0.463 118 L N 1.290 122.499 121.223 -0.023 0.000 2.362 118 L HA 0.740 5.080 4.340 0.000 0.000 0.275 118 L C 1.072 177.909 176.870 -0.055 0.000 0.998 118 L CA 0.066 54.877 54.840 -0.048 0.000 0.820 118 L CB 1.232 43.251 42.059 -0.067 0.000 1.270 118 L HN 0.195 nan 8.230 nan 0.000 0.415 119 A N 3.968 126.748 122.820 -0.066 0.000 2.349 119 A HA -0.345 3.975 4.320 0.000 0.000 0.298 119 A C -0.555 177.007 177.584 -0.037 0.000 4.354 119 A CA 2.422 54.422 52.037 -0.062 0.000 1.012 119 A CB -2.988 15.952 19.000 -0.101 0.000 0.485 119 A HN 0.763 nan 8.150 nan 0.000 0.412 120 P HA -0.161 nan 4.420 nan 0.000 0.242 120 P C 0.525 177.833 177.300 0.014 0.000 0.919 120 P CA 2.028 65.126 63.100 -0.003 0.000 1.082 120 P CB -0.150 31.551 31.700 0.001 0.000 0.714 121 E N -3.995 116.224 120.200 0.031 0.000 2.377 121 E HA 0.492 4.842 4.350 0.000 0.000 0.266 121 E C -0.758 175.873 176.600 0.053 0.000 1.111 121 E CA -1.120 55.304 56.400 0.039 0.000 0.889 121 E CB 0.670 30.397 29.700 0.045 0.000 1.644 121 E HN 0.014 nan 8.360 nan 0.000 0.464 122 V N 0.000 119.945 119.914 0.052 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.336 62.300 0.060 0.000 1.235 122 V CB 0.000 31.876 31.823 0.089 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556