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 3i1r_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.001 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 3 K N -0.679 119.719 120.400 -0.003 0.000 2.190 3 K HA -0.048 4.272 4.320 0.000 0.000 0.173 3 K C 1.532 178.128 176.600 -0.008 0.000 2.581 3 K CA 0.392 56.680 56.287 0.002 0.000 1.287 3 K CB 0.151 32.661 32.500 0.017 0.000 2.848 3 K HN 0.056 nan 8.250 nan 0.000 0.385 4 K N 2.210 122.608 120.400 -0.003 0.000 2.007 4 K HA 0.148 4.468 4.320 0.000 0.000 0.206 4 K C 1.902 178.480 176.600 -0.038 0.000 1.047 4 K CA 2.470 58.750 56.287 -0.012 0.000 0.937 4 K CB -0.304 32.198 32.500 0.003 0.000 0.718 4 K HN 0.311 nan 8.250 nan 0.000 0.438 5 S N 0.874 116.557 115.700 -0.029 0.000 2.369 5 S HA -0.252 4.218 4.470 0.000 0.000 0.225 5 S C 2.148 176.721 174.600 -0.044 0.000 1.043 5 S CA 1.540 59.719 58.200 -0.034 0.000 1.074 5 S CB -0.937 62.249 63.200 -0.024 0.000 0.962 5 S HN 0.550 nan 8.310 nan 0.000 0.433 6 A N 1.629 124.426 122.820 -0.038 0.000 1.948 6 A HA -0.194 4.126 4.320 0.000 0.000 0.220 6 A C 2.127 179.670 177.584 -0.067 0.000 1.177 6 A CA 1.934 53.947 52.037 -0.042 0.000 0.636 6 A CB -0.628 18.354 19.000 -0.029 0.000 0.815 6 A HN 0.478 nan 8.150 nan 0.000 0.449 7 R N -0.308 120.135 120.500 -0.095 0.000 2.092 7 R HA -0.038 4.302 4.340 0.000 0.000 0.231 7 R C 1.880 178.082 176.300 -0.164 0.000 1.119 7 R CA 1.503 57.500 56.100 -0.172 0.000 0.970 7 R CB -0.306 29.834 30.300 -0.266 0.000 0.864 7 R HN 0.572 nan 8.270 nan 0.000 0.440 8 I N 1.054 121.554 120.570 -0.117 0.000 2.193 8 I HA -0.235 3.935 4.170 0.000 0.000 0.240 8 I C 2.361 178.433 176.117 -0.074 0.000 1.084 8 I CA 1.364 62.606 61.300 -0.097 0.000 1.365 8 I CB -0.418 37.538 38.000 -0.074 0.000 1.064 8 I HN 0.238 nan 8.210 nan 0.000 0.410 9 R N 1.348 121.813 120.500 -0.059 0.000 2.237 9 R HA -0.128 4.212 4.340 0.000 0.000 0.219 9 R C 2.114 178.389 176.300 -0.043 0.000 1.080 9 R CA 1.113 57.187 56.100 -0.044 0.000 0.995 9 R CB -0.666 29.614 30.300 -0.034 0.000 0.875 9 R HN 0.232 nan 8.270 nan 0.000 0.462 10 R N -0.067 120.399 120.500 -0.057 0.000 2.153 10 R HA 0.121 4.461 4.340 0.000 0.000 0.218 10 R C 1.149 177.422 176.300 -0.045 0.000 1.072 10 R CA 1.143 57.214 56.100 -0.049 0.000 0.990 10 R CB 0.022 30.282 30.300 -0.066 0.000 0.889 10 R HN 0.406 nan 8.270 nan 0.000 0.452 11 A N -1.012 121.772 122.820 -0.061 0.000 2.390 11 A HA 0.136 4.456 4.320 0.000 0.000 0.232 11 A C 1.484 179.046 177.584 -0.038 0.000 1.233 11 A CA -0.022 51.985 52.037 -0.050 0.000 0.907 11 A CB 0.281 19.236 19.000 -0.075 0.000 0.967 11 A HN 0.192 nan 8.150 nan 0.000 0.512 12 T N -0.210 114.321 114.554 -0.037 0.000 2.737 12 T HA -0.137 4.213 4.350 0.000 0.000 0.265 12 T C 2.093 176.781 174.700 -0.021 0.000 1.038 12 T CA 1.566 63.647 62.100 -0.031 0.000 1.144 12 T CB -0.192 68.658 68.868 -0.030 0.000 0.866 12 T HN 0.564 nan 8.240 nan 0.000 0.434 13 R N 0.898 121.389 120.500 -0.016 0.000 2.073 13 R HA -0.035 4.305 4.340 0.000 0.000 0.234 13 R C 2.622 178.917 176.300 -0.007 0.000 1.134 13 R CA 1.416 57.511 56.100 -0.010 0.000 0.952 13 R CB -0.483 29.813 30.300 -0.006 0.000 0.850 13 R HN 0.360 nan 8.270 nan 0.000 0.433 14 A N 1.349 124.166 122.820 -0.005 0.000 1.908 14 A HA -0.166 4.154 4.320 0.000 0.000 0.218 14 A C 2.160 179.740 177.584 -0.008 0.000 1.181 14 A CA 1.369 53.406 52.037 0.000 0.000 0.627 14 A CB -0.488 18.517 19.000 0.009 0.000 0.818 14 A HN 0.327 nan 8.150 nan 0.000 0.445 15 R N -1.408 119.082 120.500 -0.017 0.000 2.115 15 R HA -0.072 4.268 4.340 0.000 0.000 0.230 15 R C 2.362 178.650 176.300 -0.019 0.000 1.111 15 R CA 1.423 57.508 56.100 -0.024 0.000 0.976 15 R CB -0.227 30.054 30.300 -0.032 0.000 0.870 15 R HN 0.386 nan 8.270 nan 0.000 0.445 16 R N 1.005 121.496 120.500 -0.016 0.000 2.062 16 R HA 0.026 4.366 4.340 0.000 0.000 0.226 16 R C 1.896 178.191 176.300 -0.009 0.000 1.125 16 R CA 1.116 57.208 56.100 -0.013 0.000 0.966 16 R CB -0.149 30.143 30.300 -0.012 0.000 0.861 16 R HN -0.183 nan 8.270 nan 0.000 0.433 17 K N 0.329 120.725 120.400 -0.006 0.000 2.585 17 K HA -0.069 4.251 4.320 0.000 0.000 0.194 17 K C 1.173 177.773 176.600 -0.001 0.000 1.037 17 K CA 0.583 56.869 56.287 -0.002 0.000 0.964 17 K CB -0.015 32.486 32.500 0.002 0.000 0.787 17 K HN 0.129 nan 8.250 nan 0.000 0.488 18 L N 0.004 121.224 121.223 -0.005 0.000 2.425 18 L HA 0.035 4.375 4.340 0.000 0.000 0.215 18 L C 2.443 179.308 176.870 -0.009 0.000 1.065 18 L CA 0.976 55.812 54.840 -0.006 0.000 0.842 18 L CB -0.133 41.919 42.059 -0.013 0.000 1.033 18 L HN 0.126 nan 8.230 nan 0.000 0.474 19 Q N -0.362 119.431 119.800 -0.012 0.000 2.049 19 Q HA -0.255 4.085 4.340 0.000 0.000 0.198 19 Q C 1.992 177.987 176.000 -0.008 0.000 0.971 19 Q CA 1.884 57.679 55.803 -0.012 0.000 0.833 19 Q CB -0.131 28.599 28.738 -0.014 0.000 0.896 19 Q HN 0.546 nan 8.270 nan 0.000 0.434 20 E N 0.162 120.358 120.200 -0.006 0.000 2.160 20 E HA -0.176 4.174 4.350 0.000 0.000 0.195 20 E C 1.890 178.489 176.600 -0.001 0.000 0.991 20 E CA 0.967 57.365 56.400 -0.004 0.000 0.810 20 E CB -0.044 29.654 29.700 -0.003 0.000 0.742 20 E HN 0.442 nan 8.360 nan 0.000 0.466 21 L N -0.175 121.048 121.223 -0.000 0.000 2.478 21 L HA 0.081 4.421 4.340 0.000 0.000 0.223 21 L C 0.764 177.636 176.870 0.002 0.000 1.140 21 L CA 0.253 55.094 54.840 0.003 0.000 0.842 21 L CB -0.176 41.887 42.059 0.006 0.000 0.953 21 L HN 0.282 nan 8.230 nan 0.000 0.452 22 G N 1.073 109.873 108.800 -0.001 0.000 2.292 22 G HA2 -0.025 3.935 3.960 0.000 0.000 0.221 22 G HA3 -0.025 3.935 3.960 0.000 0.000 0.221 22 G C -0.240 174.661 174.900 0.001 0.000 0.657 22 G CA 0.231 45.330 45.100 -0.002 0.000 1.036 22 G HN 0.587 nan 8.290 nan 0.000 0.309 23 A N 2.106 124.925 122.820 -0.002 0.000 2.589 23 A HA 0.984 5.304 4.320 0.000 0.000 0.296 23 A C 0.213 177.793 177.584 -0.007 0.000 1.062 23 A CA 0.266 52.303 52.037 0.001 0.000 0.686 23 A CB 1.083 20.087 19.000 0.007 0.000 1.282 23 A HN 2.229 nan 8.150 nan 0.000 0.404 24 T N 0.313 114.864 114.554 -0.004 0.000 2.784 24 T HA 0.465 4.815 4.350 0.000 0.000 0.291 24 T C 0.219 174.903 174.700 -0.026 0.000 0.942 24 T CA -0.266 61.827 62.100 -0.012 0.000 1.161 24 T CB -0.249 68.617 68.868 -0.003 0.000 0.885 24 T HN 0.932 nan 8.240 nan 0.000 0.534 25 R N 2.783 123.255 120.500 -0.047 0.000 2.664 25 R HA 0.676 5.016 4.340 0.000 0.000 0.286 25 R C -1.019 175.210 176.300 -0.118 0.000 0.967 25 R CA -1.291 54.758 56.100 -0.084 0.000 0.933 25 R CB 1.022 31.271 30.300 -0.086 0.000 1.146 25 R HN 0.532 nan 8.270 nan 0.000 0.468 26 L N 3.134 124.241 121.223 -0.193 0.000 2.259 26 L HA 0.319 4.659 4.340 0.000 0.000 0.288 26 L C -1.278 175.393 176.870 -0.331 0.000 1.051 26 L CA -0.472 54.234 54.840 -0.223 0.000 0.824 26 L CB 1.452 43.349 42.059 -0.270 0.000 1.206 26 L HN 0.506 nan 8.230 nan 0.000 0.429 27 V N 6.137 125.924 119.914 -0.211 0.000 2.370 27 V HA 0.414 4.534 4.120 0.000 0.000 0.279 27 V C 0.025 176.042 176.094 -0.130 0.000 1.029 27 V CA -0.557 61.622 62.300 -0.202 0.000 0.870 27 V CB 1.492 33.254 31.823 -0.102 0.000 0.984 27 V HN 0.602 nan 8.190 nan 0.000 0.451 28 V N 5.590 125.404 119.914 -0.167 0.000 2.532 28 V HA 0.592 4.712 4.120 0.000 0.000 0.295 28 V C -0.514 175.661 176.094 0.134 0.000 1.041 28 V CA -0.202 62.092 62.300 -0.011 0.000 0.926 28 V CB 1.528 33.345 31.823 -0.011 0.000 0.992 28 V HN 0.994 nan 8.190 nan 0.000 0.457 29 H N 6.537 125.635 119.070 0.046 0.000 2.717 29 H HA 0.557 5.113 4.556 0.000 0.000 0.366 29 H C -1.068 174.211 175.328 -0.082 0.000 1.132 29 H CA -0.874 55.207 56.048 0.054 0.000 1.180 29 H CB 2.085 31.845 29.762 -0.003 0.000 1.678 29 H HN 0.849 nan 8.280 nan 0.000 0.537 30 R N 2.396 122.229 120.500 -1.111 0.000 2.902 30 R HA 0.509 4.849 4.340 0.000 0.000 0.258 30 R C -1.154 174.739 176.300 -0.678 0.000 1.071 30 R CA -0.517 55.072 56.100 -0.852 0.000 1.024 30 R CB 2.300 31.932 30.300 -1.112 0.000 1.184 30 R HN 0.708 nan 8.270 nan 0.000 0.492 31 T N 0.728 115.124 114.554 -0.263 0.000 2.893 31 T HA 0.242 4.592 4.350 0.000 0.000 0.337 31 T C -2.376 172.322 174.700 -0.004 0.000 1.587 31 T CA -1.055 61.010 62.100 -0.058 0.000 1.066 31 T CB 1.661 70.588 68.868 0.097 0.000 1.414 31 T HN 0.407 nan 8.240 nan 0.000 0.488 32 P HA -0.024 nan 4.420 nan 0.000 0.216 32 P C 1.208 178.540 177.300 0.053 0.000 1.150 32 P CA 1.051 64.187 63.100 0.060 0.000 0.843 32 P CB 0.292 32.044 31.700 0.088 0.000 0.787 33 R N -2.576 117.967 120.500 0.072 0.000 2.167 33 R HA 0.090 4.430 4.340 0.000 0.000 0.201 33 R C 0.230 176.430 176.300 -0.166 0.000 1.024 33 R CA 0.521 56.626 56.100 0.008 0.000 1.053 33 R CB 0.243 30.661 30.300 0.196 0.000 0.987 33 R HN 0.230 nan 8.270 nan 0.000 0.493 34 H N -1.309 117.700 119.070 -0.101 0.000 2.855 34 H HA 0.490 5.046 4.556 0.000 0.000 0.363 34 H C -1.370 173.906 175.328 -0.087 0.000 1.185 34 H CA -0.626 55.331 56.048 -0.153 0.000 1.174 34 H CB 2.168 31.824 29.762 -0.176 0.000 1.857 34 H HN 0.041 nan 8.280 nan 0.000 0.565 35 I N 1.295 121.826 120.570 -0.065 0.000 2.619 35 I HA 0.385 4.555 4.170 0.000 0.000 0.292 35 I C -1.535 174.560 176.117 -0.036 0.000 1.100 35 I CA -0.626 60.683 61.300 0.016 0.000 1.043 35 I CB 1.296 39.252 38.000 -0.072 0.000 1.239 35 I HN 0.561 nan 8.210 nan 0.000 0.420 36 Y N 5.466 125.760 120.300 -0.010 0.000 2.468 36 Y HA 0.825 5.375 4.550 0.000 0.000 0.342 36 Y C 0.022 175.936 175.900 0.024 0.000 1.021 36 Y CA -1.156 56.966 58.100 0.036 0.000 1.079 36 Y CB 2.129 40.645 38.460 0.093 0.000 1.226 36 Y HN 0.583 nan 8.280 nan 0.000 0.460 37 A N 2.812 125.730 122.820 0.164 0.000 2.402 37 A HA 0.619 4.939 4.320 0.000 0.000 0.291 37 A C -1.492 176.132 177.584 0.067 0.000 1.051 37 A CA -0.790 51.303 52.037 0.093 0.000 0.716 37 A CB 1.244 20.287 19.000 0.072 0.000 1.223 37 A HN 0.726 nan 8.150 nan 0.000 0.425 38 Q N 1.458 121.278 119.800 0.033 0.000 2.331 38 Q HA 0.693 5.033 4.340 0.000 0.000 0.272 38 Q C -1.592 174.395 176.000 -0.022 0.000 1.062 38 Q CA -0.923 54.889 55.803 0.015 0.000 0.806 38 Q CB 2.266 31.019 28.738 0.025 0.000 1.312 38 Q HN 0.341 nan 8.270 nan 0.000 0.431 39 V N 4.402 124.306 119.914 -0.017 0.000 2.406 39 V HA 0.379 4.499 4.120 0.000 0.000 0.272 39 V C -0.257 175.823 176.094 -0.024 0.000 1.043 39 V CA -0.271 62.011 62.300 -0.030 0.000 0.915 39 V CB 0.889 32.704 31.823 -0.014 0.000 0.988 39 V HN 0.685 nan 8.190 nan 0.000 0.466 40 I N 4.670 125.219 120.570 -0.035 0.000 2.404 40 I HA 0.552 4.722 4.170 0.000 0.000 0.293 40 I C 0.743 176.846 176.117 -0.024 0.000 0.992 40 I CA -0.688 60.596 61.300 -0.028 0.000 1.149 40 I CB 1.802 39.781 38.000 -0.035 0.000 1.315 40 I HN 0.646 nan 8.210 nan 0.000 0.446 41 A N 7.663 130.474 122.820 -0.016 0.000 2.536 41 A HA 0.143 4.463 4.320 0.000 0.000 0.234 41 A C -1.656 175.918 177.584 -0.015 0.000 1.076 41 A CA -0.443 51.586 52.037 -0.012 0.000 0.769 41 A CB -0.482 18.513 19.000 -0.009 0.000 1.020 41 A HN 0.600 nan 8.150 nan 0.000 0.508 42 P HA -0.175 nan 4.420 nan 0.000 0.216 42 P C 0.991 178.283 177.300 -0.013 0.000 1.150 42 P CA 1.757 64.849 63.100 -0.012 0.000 0.837 42 P CB -0.177 31.518 31.700 -0.007 0.000 0.786 43 N N -0.869 117.824 118.700 -0.012 0.000 2.223 43 N HA -0.095 4.645 4.740 0.000 0.000 0.185 43 N C 1.463 176.963 175.510 -0.016 0.000 1.016 43 N CA 2.051 55.094 53.050 -0.012 0.000 0.863 43 N CB -1.330 37.151 38.487 -0.010 0.000 0.983 43 N HN 0.244 nan 8.380 nan 0.000 0.429 44 G N -2.280 106.508 108.800 -0.019 0.000 2.213 44 G HA2 -0.249 3.711 3.960 0.000 0.000 0.226 44 G HA3 -0.249 3.711 3.960 0.000 0.000 0.226 44 G C 0.850 175.736 174.900 -0.023 0.000 0.992 44 G CA 0.338 45.424 45.100 -0.023 0.000 0.632 44 G HN 0.414 nan 8.290 nan 0.000 0.511 45 S N 0.563 116.252 115.700 -0.019 0.000 2.559 45 S HA 0.367 4.837 4.470 0.000 0.000 0.226 45 S C 0.216 174.806 174.600 -0.016 0.000 1.000 45 S CA 0.595 58.784 58.200 -0.018 0.000 0.948 45 S CB 0.391 63.582 63.200 -0.016 0.000 0.870 45 S HN 0.901 nan 8.310 nan 0.000 0.497 46 E N 0.769 120.961 120.200 -0.014 0.000 2.291 46 E HA 0.474 4.824 4.350 0.000 0.000 0.276 46 E C -0.805 175.789 176.600 -0.010 0.000 0.896 46 E CA -1.050 55.343 56.400 -0.011 0.000 0.774 46 E CB 1.668 31.364 29.700 -0.008 0.000 1.227 46 E HN 0.032 nan 8.360 nan 0.000 0.413 47 V N 2.149 122.058 119.914 -0.008 0.000 2.465 47 V HA 0.327 4.447 4.120 0.000 0.000 0.279 47 V C 0.776 176.870 176.094 -0.001 0.000 1.045 47 V CA -0.537 61.760 62.300 -0.006 0.000 0.938 47 V CB 0.711 32.532 31.823 -0.003 0.000 0.986 47 V HN 0.873 nan 8.190 nan 0.000 0.467 48 L N 4.352 125.575 121.223 -0.000 0.000 2.084 48 L HA 0.293 4.633 4.340 0.000 0.000 0.202 48 L C 0.587 177.461 176.870 0.007 0.000 1.074 48 L CA 0.712 55.554 54.840 0.004 0.000 0.757 48 L CB -0.279 41.782 42.059 0.004 0.000 0.918 48 L HN 0.551 nan 8.230 nan 0.000 0.444 49 V N -1.124 118.795 119.914 0.009 0.000 3.040 49 V HA 0.884 5.004 4.120 0.000 0.000 0.312 49 V C -0.816 175.288 176.094 0.016 0.000 1.115 49 V CA -0.525 61.783 62.300 0.014 0.000 0.998 49 V CB 1.889 33.723 31.823 0.018 0.000 1.042 49 V HN 0.263 nan 8.190 nan 0.000 0.433 50 A N 1.768 124.601 122.820 0.021 0.000 2.585 50 A HA 0.935 5.255 4.320 0.000 0.000 0.299 50 A C -1.119 176.482 177.584 0.029 0.000 1.047 50 A CA 0.091 52.145 52.037 0.029 0.000 0.723 50 A CB 1.349 20.370 19.000 0.035 0.000 1.275 50 A HN 2.140 nan 8.150 nan 0.000 0.408 51 A N 0.789 123.629 122.820 0.032 0.000 2.547 51 A HA 0.976 5.296 4.320 0.000 0.000 0.297 51 A C -0.238 177.347 177.584 0.001 0.000 1.056 51 A CA 0.250 52.296 52.037 0.014 0.000 0.688 51 A CB 1.275 20.281 19.000 0.010 0.000 1.282 51 A HN 2.433 nan 8.150 nan 0.000 0.400 52 S N -0.509 115.162 115.700 -0.049 0.000 2.794 52 S HA 0.690 5.160 4.470 0.000 0.000 0.299 52 S C 0.600 175.100 174.600 -0.168 0.000 1.179 52 S CA 0.202 58.308 58.200 -0.156 0.000 0.838 52 S CB 1.068 64.081 63.200 -0.312 0.000 1.206 52 S HN 1.662 nan 8.310 nan 0.000 0.523 53 T N -2.585 111.827 114.554 -0.236 0.000 3.107 53 T HA 0.114 4.464 4.350 0.000 0.000 0.249 53 T C 1.166 175.853 174.700 -0.022 0.000 1.096 53 T CA 0.609 62.613 62.100 -0.161 0.000 1.012 53 T CB -0.080 68.619 68.868 -0.280 0.000 0.977 53 T HN 0.545 nan 8.240 nan 0.000 0.527 54 V N 0.962 120.867 119.914 -0.015 0.000 3.623 54 V HA 0.266 4.386 4.120 0.000 0.000 0.271 54 V C 0.350 176.436 176.094 -0.013 0.000 1.248 54 V CA 0.006 62.315 62.300 0.015 0.000 1.156 54 V CB -0.568 31.146 31.823 -0.183 0.000 0.870 54 V HN 0.530 nan 8.190 nan 0.000 0.453 55 E N 0.377 120.559 120.200 -0.031 0.000 2.227 55 E HA 0.207 4.557 4.350 0.000 0.000 0.282 55 E C 0.575 177.166 176.600 -0.015 0.000 1.015 55 E CA -0.397 55.991 56.400 -0.020 0.000 0.823 55 E CB 1.453 31.138 29.700 -0.024 0.000 1.081 55 E HN 0.405 nan 8.360 nan 0.000 0.396 56 K N 1.980 122.376 120.400 -0.007 0.000 1.990 56 K HA -0.312 4.008 4.320 0.000 0.000 0.225 56 K C 2.012 178.605 176.600 -0.013 0.000 1.053 56 K CA 1.761 58.045 56.287 -0.006 0.000 0.982 56 K CB -0.506 31.992 32.500 -0.002 0.000 0.734 56 K HN 0.516 nan 8.250 nan 0.000 0.448 57 A N 2.157 124.970 122.820 -0.011 0.000 1.859 57 A HA -0.191 4.129 4.320 0.000 0.000 0.218 57 A C 2.168 179.740 177.584 -0.021 0.000 1.209 57 A CA 2.121 54.150 52.037 -0.013 0.000 0.639 57 A CB -1.173 17.822 19.000 -0.009 0.000 0.835 57 A HN 0.412 nan 8.150 nan 0.000 0.450 58 I N -1.073 119.482 120.570 -0.025 0.000 3.434 58 I HA 0.006 4.176 4.170 0.000 0.000 0.308 58 I C 1.498 177.583 176.117 -0.054 0.000 1.269 58 I CA 0.669 61.947 61.300 -0.036 0.000 1.265 58 I CB -0.719 37.258 38.000 -0.039 0.000 1.005 58 I HN 0.394 nan 8.210 nan 0.000 0.554 59 A N 0.196 122.987 122.820 -0.050 0.000 1.999 59 A HA 0.052 4.372 4.320 0.000 0.000 0.190 59 A C 1.925 179.479 177.584 -0.049 0.000 1.737 59 A CA -0.202 51.793 52.037 -0.069 0.000 1.257 59 A CB -0.050 18.904 19.000 -0.077 0.000 1.401 59 A HN 0.278 nan 8.150 nan 0.000 0.430 60 E N 0.721 120.903 120.200 -0.030 0.000 2.333 60 E HA -0.201 4.149 4.350 0.000 0.000 0.200 60 E C 0.557 177.147 176.600 -0.017 0.000 1.010 60 E CA 1.354 57.743 56.400 -0.018 0.000 0.841 60 E CB -0.032 29.661 29.700 -0.012 0.000 0.757 60 E HN 0.785 nan 8.360 nan 0.000 0.508 61 Q N 0.268 120.054 119.800 -0.022 0.000 2.831 61 Q HA 0.383 4.723 4.340 0.000 0.000 0.366 61 Q C -1.004 174.982 176.000 -0.022 0.000 0.899 61 Q CA -0.267 55.525 55.803 -0.018 0.000 0.987 61 Q CB 0.404 29.133 28.738 -0.014 0.000 1.382 61 Q HN 0.021 nan 8.270 nan 0.000 0.403 62 L N 0.610 121.818 121.223 -0.025 0.000 2.445 62 L HA 0.410 4.750 4.340 0.000 0.000 0.262 62 L C 0.882 177.753 176.870 0.001 0.000 0.974 62 L CA -0.870 53.955 54.840 -0.025 0.000 0.822 62 L CB 2.354 44.378 42.059 -0.058 0.000 1.339 62 L HN 0.185 nan 8.230 nan 0.000 0.409 63 K N 1.689 122.101 120.400 0.020 0.000 2.034 63 K HA -0.177 4.143 4.320 0.000 0.000 0.214 63 K C -0.437 176.240 176.600 0.129 0.000 1.051 63 K CA 1.935 58.253 56.287 0.052 0.000 0.931 63 K CB 0.170 32.699 32.500 0.047 0.000 0.715 63 K HN 0.527 nan 8.250 nan 0.000 0.446 64 Y N -0.413 119.848 120.300 -0.065 0.000 2.592 64 Y HA 0.182 4.732 4.550 -0.000 0.000 0.334 64 Y C -1.359 174.472 175.900 -0.116 0.000 1.136 64 Y CA -1.147 56.903 58.100 -0.082 0.000 1.042 64 Y CB 1.338 39.759 38.460 -0.065 0.000 1.325 64 Y HN 0.066 nan 8.280 nan 0.000 0.457 65 T N 0.977 115.073 114.554 -0.763 0.000 2.922 65 T HA 0.553 4.903 4.350 0.000 0.000 0.285 65 T C 0.477 174.723 174.700 -0.757 0.000 1.005 65 T CA -0.149 61.534 62.100 -0.695 0.000 1.061 65 T CB 1.040 69.409 68.868 -0.832 0.000 1.007 65 T HN 1.740 nan 8.240 nan 0.000 0.502 66 G N 2.493 111.037 108.800 -0.428 0.000 2.387 66 G HA2 -0.111 3.849 3.960 0.000 0.000 0.270 66 G HA3 -0.111 3.849 3.960 0.000 0.000 0.270 66 G C -0.196 174.612 174.900 -0.153 0.000 0.957 66 G CA -0.180 44.758 45.100 -0.269 0.000 1.352 66 G HN 1.514 nan 8.290 nan 0.000 0.457 67 N N 0.887 119.534 118.700 -0.090 0.000 3.507 67 N HA 0.061 4.801 4.740 0.000 0.000 0.212 67 N C 0.820 176.313 175.510 -0.030 0.000 1.340 67 N CA 0.100 53.146 53.050 -0.007 0.000 0.844 67 N CB 0.192 38.743 38.487 0.107 0.000 1.647 67 N HN 0.391 nan 8.380 nan 0.000 0.694 68 K N 0.468 120.839 120.400 -0.049 0.000 2.946 68 K HA -0.366 3.954 4.320 0.000 0.000 0.223 68 K C 0.704 177.272 176.600 -0.053 0.000 0.755 68 K CA 2.817 59.066 56.287 -0.062 0.000 1.073 68 K CB -0.717 31.744 32.500 -0.064 0.000 1.272 68 K HN 0.577 nan 8.250 nan 0.000 0.624 69 D N -0.376 120.000 120.400 -0.039 0.000 2.126 69 D HA -0.198 4.442 4.640 0.000 0.000 0.190 69 D C 1.910 178.183 176.300 -0.046 0.000 1.001 69 D CA 1.826 55.805 54.000 -0.035 0.000 0.841 69 D CB -0.430 40.357 40.800 -0.021 0.000 0.949 69 D HN 0.511 nan 8.370 nan 0.000 0.446 70 A N 1.327 124.109 122.820 -0.063 0.000 1.908 70 A HA -0.136 4.184 4.320 0.000 0.000 0.218 70 A C 2.355 179.891 177.584 -0.079 0.000 1.181 70 A CA 2.756 54.738 52.037 -0.092 0.000 0.627 70 A CB -0.873 18.033 19.000 -0.155 0.000 0.818 70 A HN 0.273 nan 8.150 nan 0.000 0.445 71 A N 0.073 122.848 122.820 -0.074 0.000 1.842 71 A HA 0.025 4.345 4.320 0.000 0.000 0.217 71 A C 2.535 180.103 177.584 -0.027 0.000 1.206 71 A CA 2.815 54.820 52.037 -0.054 0.000 0.630 71 A CB -1.437 17.528 19.000 -0.057 0.000 0.839 71 A HN 1.394 nan 8.150 nan 0.000 0.447 72 A N -0.854 121.950 122.820 -0.027 0.000 2.204 72 A HA 0.092 4.412 4.320 0.000 0.000 0.220 72 A C 2.270 179.850 177.584 -0.007 0.000 1.165 72 A CA 2.267 54.296 52.037 -0.012 0.000 0.671 72 A CB -0.817 18.170 19.000 -0.022 0.000 0.792 72 A HN 1.165 nan 8.150 nan 0.000 0.473 73 A N -1.074 121.734 122.820 -0.020 0.000 1.878 73 A HA 0.158 4.478 4.320 0.000 0.000 0.213 73 A C 2.158 179.735 177.584 -0.011 0.000 1.192 73 A CA 1.245 53.270 52.037 -0.020 0.000 0.619 73 A CB -0.760 18.218 19.000 -0.037 0.000 0.837 73 A HN 0.325 nan 8.150 nan 0.000 0.446 74 V N 0.282 120.185 119.914 -0.018 0.000 2.295 74 V HA -0.198 3.922 4.120 0.000 0.000 0.246 74 V C 2.810 178.923 176.094 0.031 0.000 1.049 74 V CA 2.012 64.309 62.300 -0.005 0.000 1.024 74 V CB -1.389 30.424 31.823 -0.017 0.000 0.648 74 V HN 0.620 nan 8.190 nan 0.000 0.447 75 G N -0.536 108.291 108.800 0.046 0.000 2.631 75 G HA2 -0.416 3.544 3.960 0.000 0.000 0.219 75 G HA3 -0.416 3.544 3.960 0.000 0.000 0.219 75 G C 1.640 176.589 174.900 0.081 0.000 1.214 75 G CA 1.495 46.647 45.100 0.087 0.000 0.785 75 G HN 0.471 nan 8.290 nan 0.000 0.596 76 K N 0.426 120.856 120.400 0.050 0.000 2.074 76 K HA -0.057 4.263 4.320 0.000 0.000 0.209 76 K C 2.903 179.529 176.600 0.043 0.000 1.048 76 K CA 1.328 57.640 56.287 0.043 0.000 0.926 76 K CB -0.332 32.181 32.500 0.022 0.000 0.713 76 K HN 0.284 nan 8.250 nan 0.000 0.444 77 A N 0.738 123.578 122.820 0.033 0.000 1.841 77 A HA -0.181 4.139 4.320 0.000 0.000 0.216 77 A C 2.245 179.851 177.584 0.036 0.000 1.199 77 A CA 2.301 54.354 52.037 0.026 0.000 0.621 77 A CB -1.248 17.759 19.000 0.012 0.000 0.835 77 A HN 0.242 nan 8.150 nan 0.000 0.445 78 V N -1.467 118.474 119.914 0.044 0.000 2.220 78 V HA -0.273 3.847 4.120 0.000 0.000 0.250 78 V C 2.673 178.804 176.094 0.062 0.000 1.056 78 V CA 2.544 64.874 62.300 0.050 0.000 1.016 78 V CB -2.055 29.801 31.823 0.056 0.000 0.639 78 V HN 0.788 nan 8.190 nan 0.000 0.446 79 A N 1.752 124.625 122.820 0.088 0.000 1.923 79 A HA -0.371 3.949 4.320 0.000 0.000 0.222 79 A C 2.211 179.837 177.584 0.069 0.000 1.258 79 A CA 3.190 55.288 52.037 0.101 0.000 0.670 79 A CB -0.920 18.149 19.000 0.115 0.000 0.834 79 A HN 0.894 nan 8.150 nan 0.000 0.470 80 E N -0.692 119.539 120.200 0.051 0.000 2.028 80 E HA -0.169 4.181 4.350 0.000 0.000 0.190 80 E C 2.165 178.785 176.600 0.033 0.000 0.984 80 E CA 1.008 57.431 56.400 0.037 0.000 0.800 80 E CB -0.375 29.342 29.700 0.028 0.000 0.758 80 E HN 0.616 nan 8.360 nan 0.000 0.448 81 R N 1.121 121.639 120.500 0.030 0.000 2.127 81 R HA -0.113 4.227 4.340 0.000 0.000 0.238 81 R C 2.384 178.700 176.300 0.027 0.000 1.134 81 R CA 1.429 57.544 56.100 0.025 0.000 0.975 81 R CB -0.446 29.868 30.300 0.022 0.000 0.865 81 R HN 0.261 nan 8.270 nan 0.000 0.447 82 A N 1.119 123.960 122.820 0.035 0.000 1.832 82 A HA -0.099 4.221 4.320 0.000 0.000 0.214 82 A C 2.004 179.610 177.584 0.036 0.000 1.204 82 A CA 0.729 52.788 52.037 0.036 0.000 0.606 82 A CB -0.661 18.367 19.000 0.047 0.000 0.849 82 A HN 0.160 nan 8.150 nan 0.000 0.445 83 L N 0.090 121.339 121.223 0.043 0.000 2.085 83 L HA -0.288 4.053 4.340 0.000 0.000 0.218 83 L C 2.327 179.214 176.870 0.028 0.000 1.080 83 L CA 2.742 57.605 54.840 0.039 0.000 0.776 83 L CB -1.278 40.805 42.059 0.039 0.000 0.891 83 L HN 0.614 nan 8.230 nan 0.000 0.437 84 E N 0.149 120.364 120.200 0.025 0.000 2.026 84 E HA -0.245 4.105 4.350 0.000 0.000 0.206 84 E C 1.864 178.475 176.600 0.018 0.000 1.028 84 E CA 1.798 58.209 56.400 0.020 0.000 0.845 84 E CB -0.068 29.642 29.700 0.018 0.000 0.772 84 E HN 0.315 nan 8.360 nan 0.000 0.462 85 K N -0.936 119.475 120.400 0.018 0.000 2.616 85 K HA 0.011 4.331 4.320 0.000 0.000 0.192 85 K C 0.924 177.535 176.600 0.017 0.000 1.031 85 K CA 0.617 56.913 56.287 0.016 0.000 1.004 85 K CB 0.205 32.714 32.500 0.015 0.000 0.810 85 K HN 0.447 nan 8.250 nan 0.000 0.497 86 G N 1.388 110.200 108.800 0.020 0.000 2.195 86 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 86 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 86 G C 0.214 175.130 174.900 0.025 0.000 0.984 86 G CA -0.313 44.800 45.100 0.021 0.000 0.633 86 G HN 0.202 nan 8.290 nan 0.000 0.525 87 I N 1.222 121.809 120.570 0.027 0.000 2.587 87 I HA 0.468 4.638 4.170 0.000 0.000 0.284 87 I C 0.547 176.691 176.117 0.045 0.000 1.134 87 I CA 0.520 61.839 61.300 0.032 0.000 1.410 87 I CB 0.726 38.744 38.000 0.029 0.000 1.392 87 I HN 0.313 nan 8.210 nan 0.000 0.545 88 K N 5.037 125.467 120.400 0.050 0.000 2.536 88 K HA 0.283 4.603 4.320 0.000 0.000 0.269 88 K C -1.434 175.210 176.600 0.072 0.000 0.965 88 K CA -0.556 55.771 56.287 0.068 0.000 0.860 88 K CB 1.661 34.193 32.500 0.054 0.000 1.423 88 K HN 0.583 nan 8.250 nan 0.000 0.438 89 D N 1.252 121.712 120.400 0.102 0.000 4.494 89 D HA -0.123 4.517 4.640 0.000 0.000 0.243 89 D C -0.908 175.447 176.300 0.092 0.000 1.082 89 D CA 1.225 55.285 54.000 0.100 0.000 1.170 89 D CB -0.473 40.366 40.800 0.065 0.000 0.792 89 D HN 0.379 nan 8.370 nan 0.000 0.376 90 V N -1.024 118.964 119.914 0.123 0.000 3.156 90 V HA 0.890 5.010 4.120 0.000 0.000 0.310 90 V C -0.071 176.064 176.094 0.068 0.000 1.234 90 V CA -0.608 61.726 62.300 0.057 0.000 1.065 90 V CB 2.542 34.361 31.823 -0.008 0.000 1.088 90 V HN 0.254 nan 8.190 nan 0.000 0.451 91 S N 0.767 116.467 115.700 0.001 0.000 2.482 91 S HA 0.689 5.159 4.470 0.000 0.000 0.303 91 S C -0.999 173.570 174.600 -0.052 0.000 1.091 91 S CA -0.224 57.990 58.200 0.024 0.000 1.057 91 S CB 1.258 64.474 63.200 0.027 0.000 1.031 91 S HN 0.757 nan 8.310 nan 0.000 0.485 92 F N 3.102 122.941 119.950 -0.184 0.000 2.438 92 F HA 0.326 4.853 4.527 -0.000 0.000 0.356 92 F C 0.186 175.937 175.800 -0.081 0.000 1.099 92 F CA -0.480 57.377 58.000 -0.239 0.000 1.185 92 F CB 0.578 39.465 39.000 -0.189 0.000 1.115 92 F HN 0.425 nan 8.300 nan 0.000 0.526 93 D N 5.000 125.076 120.400 -0.540 0.000 2.460 93 D HA 0.228 4.868 4.640 0.000 0.000 0.232 93 D C 0.329 176.382 176.300 -0.412 0.000 1.079 93 D CA -0.626 53.181 54.000 -0.320 0.000 0.864 93 D CB 0.745 41.420 40.800 -0.208 0.000 1.048 93 D HN 0.537 nan 8.370 nan 0.000 0.523 94 R N 1.379 121.832 120.500 -0.077 0.000 2.343 94 R HA 0.175 4.515 4.340 0.000 0.000 0.202 94 R C 0.607 177.036 176.300 0.214 0.000 1.023 94 R CA -0.210 55.998 56.100 0.180 0.000 1.084 94 R CB -0.697 29.878 30.300 0.457 0.000 0.956 94 R HN 0.165 nan 8.270 nan 0.000 0.478 95 S N 0.611 116.353 115.700 0.069 0.000 3.294 95 S HA -0.193 4.277 4.470 0.000 0.000 0.361 95 S C 1.393 175.920 174.600 -0.121 0.000 0.935 95 S CA 0.852 59.069 58.200 0.028 0.000 1.263 95 S CB -1.682 61.586 63.200 0.113 0.000 0.891 95 S HN 0.946 nan 8.310 nan 0.000 0.487 96 G N -0.729 108.011 108.800 -0.100 0.000 2.268 96 G HA2 -0.298 3.662 3.960 0.000 0.000 0.240 96 G HA3 -0.298 3.662 3.960 0.000 0.000 0.240 96 G C -0.020 174.753 174.900 -0.212 0.000 1.010 96 G CA 0.006 44.976 45.100 -0.218 0.000 0.618 96 G HN 0.595 nan 8.290 nan 0.000 0.516 97 F N 2.161 122.165 119.950 0.091 0.000 2.427 97 F HA 0.499 5.026 4.527 0.000 0.000 0.352 97 F C 1.055 176.945 175.800 0.149 0.000 1.100 97 F CA -0.325 57.738 58.000 0.105 0.000 1.191 97 F CB 0.962 40.023 39.000 0.102 0.000 1.128 97 F HN 0.138 nan 8.300 nan 0.000 0.533 98 Q N 3.089 123.072 119.800 0.304 0.000 2.255 98 Q HA -0.078 4.262 4.340 0.000 0.000 0.280 98 Q C -0.841 175.360 176.000 0.335 0.000 1.068 98 Q CA -0.213 55.745 55.803 0.258 0.000 0.911 98 Q CB 0.260 29.095 28.738 0.162 0.000 1.157 98 Q HN 0.687 nan 8.270 nan 0.000 0.380 99 Y N 6.697 127.134 120.300 0.229 0.000 2.730 99 Y HA -0.080 4.470 4.550 0.000 0.000 0.354 99 Y C 0.430 176.465 175.900 0.225 0.000 1.139 99 Y CA 1.313 59.545 58.100 0.221 0.000 1.516 99 Y CB -0.108 38.460 38.460 0.181 0.000 1.204 99 Y HN 0.785 nan 8.280 nan 0.000 0.520 100 H N 1.905 120.808 119.070 -0.279 0.000 1.794 100 H HA 0.039 4.595 4.556 0.000 0.000 0.120 100 H C 1.046 176.257 175.328 -0.195 0.000 1.113 100 H CA 0.762 56.671 56.048 -0.232 0.000 0.601 100 H CB -0.308 29.427 29.762 -0.045 0.000 0.402 100 H HN 0.688 nan 8.280 nan 0.000 0.237 101 G N 1.719 110.217 108.800 -0.503 0.000 2.832 101 G HA2 0.074 4.034 3.960 0.000 0.000 0.187 101 G HA3 0.074 4.034 3.960 0.000 0.000 0.187 101 G C 1.290 176.011 174.900 -0.298 0.000 1.817 101 G CA 0.357 45.127 45.100 -0.550 0.000 0.896 101 G HN 0.330 nan 8.290 nan 0.000 0.453 102 R N 0.302 120.704 120.500 -0.164 0.000 2.193 102 R HA 0.032 4.372 4.340 0.000 0.000 0.213 102 R C 2.463 178.704 176.300 -0.098 0.000 1.055 102 R CA 1.060 57.085 56.100 -0.125 0.000 0.995 102 R CB -0.421 29.817 30.300 -0.105 0.000 0.893 102 R HN 0.358 nan 8.270 nan 0.000 0.459 103 V N -0.249 119.617 119.914 -0.081 0.000 2.515 103 V HA -0.214 3.906 4.120 0.000 0.000 0.250 103 V C 2.362 178.409 176.094 -0.078 0.000 1.058 103 V CA 1.630 63.949 62.300 0.032 0.000 1.064 103 V CB -0.777 31.137 31.823 0.152 0.000 0.675 103 V HN 0.220 nan 8.190 nan 0.000 0.461 104 Q N 1.111 120.706 119.800 -0.341 0.000 2.083 104 Q HA 0.095 4.435 4.340 0.000 0.000 0.198 104 Q C 1.517 177.377 176.000 -0.232 0.000 0.969 104 Q CA 1.058 56.540 55.803 -0.534 0.000 0.838 104 Q CB -0.230 28.107 28.738 -0.669 0.000 0.900 104 Q HN 0.762 nan 8.270 nan 0.000 0.436 105 A N 0.094 122.811 122.820 -0.171 0.000 2.387 105 A HA 0.197 4.517 4.320 0.000 0.000 0.251 105 A C 1.024 178.596 177.584 -0.021 0.000 1.113 105 A CA 0.320 52.305 52.037 -0.088 0.000 0.794 105 A CB -0.037 18.912 19.000 -0.086 0.000 1.069 105 A HN 0.849 nan 8.150 nan 0.000 0.506 106 L N -1.771 119.463 121.223 0.019 0.000 3.412 106 L HA -0.344 3.996 4.340 0.000 0.000 0.253 106 L C 1.879 178.852 176.870 0.171 0.000 4.367 106 L CA 3.986 58.880 54.840 0.089 0.000 0.793 106 L CB -2.000 40.123 42.059 0.106 0.000 3.488 106 L HN 1.610 nan 8.230 nan 0.000 0.786 107 A N -0.853 122.069 122.820 0.169 0.000 1.883 107 A HA -0.184 4.136 4.320 0.000 0.000 0.217 107 A C 1.816 179.480 177.584 0.133 0.000 1.186 107 A CA 2.160 54.323 52.037 0.210 0.000 0.624 107 A CB -0.899 18.029 19.000 -0.119 0.000 0.822 107 A HN 0.802 nan 8.150 nan 0.000 0.444 108 D N -0.304 120.104 120.400 0.015 0.000 2.224 108 D HA 0.072 4.712 4.640 0.000 0.000 0.205 108 D C 2.096 178.386 176.300 -0.017 0.000 0.965 108 D CA 1.198 55.175 54.000 -0.038 0.000 0.852 108 D CB -0.252 40.514 40.800 -0.056 0.000 0.947 108 D HN 0.438 nan 8.370 nan 0.000 0.494 109 A N 0.877 123.712 122.820 0.025 0.000 1.897 109 A HA 0.078 4.398 4.320 0.000 0.000 0.215 109 A C 2.284 179.906 177.584 0.063 0.000 1.181 109 A CA 1.604 53.660 52.037 0.032 0.000 0.620 109 A CB -0.553 18.468 19.000 0.035 0.000 0.821 109 A HN 0.200 nan 8.150 nan 0.000 0.443 110 A N -0.227 122.678 122.820 0.142 0.000 1.972 110 A HA -0.163 4.157 4.320 0.000 0.000 0.219 110 A C 2.247 179.892 177.584 0.102 0.000 1.169 110 A CA 1.639 53.805 52.037 0.215 0.000 0.635 110 A CB -0.509 18.780 19.000 0.482 0.000 0.810 110 A HN 0.432 nan 8.150 nan 0.000 0.446 111 R N 0.723 121.192 120.500 -0.052 0.000 2.126 111 R HA -0.117 4.223 4.340 0.000 0.000 0.224 111 R C 0.137 176.397 176.300 -0.068 0.000 1.128 111 R CA 1.704 57.704 56.100 -0.166 0.000 0.895 111 R CB -0.993 29.167 30.300 -0.233 0.000 0.817 111 R HN 0.421 nan 8.270 nan 0.000 0.435 112 E N -0.030 120.140 120.200 -0.050 0.000 2.710 112 E HA 0.023 4.373 4.350 0.000 0.000 0.299 112 E C -0.083 176.515 176.600 -0.003 0.000 1.132 112 E CA 0.609 56.993 56.400 -0.026 0.000 1.220 112 E CB -0.077 29.608 29.700 -0.024 0.000 1.058 112 E HN 0.466 nan 8.360 nan 0.000 0.472 113 A N 0.040 122.863 122.820 0.005 0.000 1.583 113 A HA 0.443 4.763 4.320 0.000 0.000 0.191 113 A C 1.485 179.088 177.584 0.032 0.000 2.021 113 A CA 0.297 52.350 52.037 0.026 0.000 1.623 113 A CB 0.034 19.063 19.000 0.049 0.000 1.582 113 A HN 0.537 nan 8.150 nan 0.000 0.283 114 G N -1.162 107.659 108.800 0.036 0.000 3.259 114 G HA2 0.191 4.151 3.960 0.000 0.000 0.217 114 G HA3 0.191 4.151 3.960 0.000 0.000 0.217 114 G C -0.222 174.717 174.900 0.064 0.000 0.993 114 G CA 0.113 45.236 45.100 0.039 0.000 0.836 114 G HN 0.663 nan 8.290 nan 0.000 0.514 115 L N 1.668 122.960 121.223 0.114 0.000 2.416 115 L HA 0.595 4.935 4.340 0.000 0.000 0.272 115 L C 0.305 177.283 176.870 0.179 0.000 1.161 115 L CA 0.139 55.104 54.840 0.209 0.000 0.845 115 L CB 1.249 43.538 42.059 0.383 0.000 1.119 115 L HN 0.168 nan 8.230 nan 0.000 0.464 116 Q N 4.503 124.432 119.800 0.214 0.000 2.322 116 Q HA 0.645 4.985 4.340 0.000 0.000 0.256 116 Q C -1.049 175.148 176.000 0.329 0.000 0.960 116 Q CA 0.171 56.063 55.803 0.149 0.000 0.934 116 Q CB 0.890 29.689 28.738 0.102 0.000 1.200 116 Q HN 0.413 nan 8.270 nan 0.000 0.435 117 F N 0.000 119.967 119.950 0.028 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.017 58.000 0.027 0.000 1.383 117 F CB 0.000 39.047 39.000 0.078 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574