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 3gac_1_A DATA FIRST_RESID 2 DATA SEQUENCE PCCELITNIS IPDDKAQNAL SEIEDAISNV LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSSLADKI TKILSNHLGV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 3 C N 0.292 119.584 119.300 -0.012 0.000 2.396 3 C HA 0.678 5.138 4.460 -0.000 0.000 0.321 3 C C -0.015 174.964 174.990 -0.019 0.000 1.233 3 C CA -0.636 58.403 59.018 0.034 0.000 1.440 3 C CB 0.958 28.767 27.740 0.115 0.000 2.110 3 C HN 0.797 nan 8.230 nan 0.000 0.473 4 C N 3.974 123.254 119.300 -0.033 0.000 2.321 4 C HA 0.493 4.953 4.460 -0.000 0.000 0.323 4 C C -0.119 174.817 174.990 -0.090 0.000 1.191 4 C CA -0.216 58.748 59.018 -0.090 0.000 1.455 4 C CB -0.808 26.876 27.740 -0.092 0.000 2.083 4 C HN 0.959 nan 8.230 nan 0.000 0.442 5 E N 4.198 124.321 120.200 -0.129 0.000 2.055 5 E HA 0.326 4.676 4.350 -0.000 0.000 0.274 5 E C -0.719 175.763 176.600 -0.196 0.000 0.949 5 E CA -0.331 56.002 56.400 -0.111 0.000 0.775 5 E CB 1.276 30.938 29.700 -0.063 0.000 1.097 5 E HN 0.606 nan 8.360 nan 0.000 0.404 6 L N 5.134 126.254 121.223 -0.172 0.000 2.264 6 L HA 0.440 4.780 4.340 -0.000 0.000 0.289 6 L C -1.196 175.555 176.870 -0.200 0.000 1.044 6 L CA -0.097 54.596 54.840 -0.245 0.000 0.807 6 L CB 0.523 42.407 42.059 -0.292 0.000 1.192 6 L HN 0.455 nan 8.230 nan 0.000 0.425 7 I N 4.894 125.377 120.570 -0.145 0.000 2.418 7 I HA 0.528 4.698 4.170 -0.000 0.000 0.287 7 I C -0.143 175.932 176.117 -0.069 0.000 1.008 7 I CA -0.232 61.047 61.300 -0.034 0.000 1.104 7 I CB 1.941 40.033 38.000 0.152 0.000 1.264 7 I HN 0.656 nan 8.210 nan 0.000 0.438 8 T N 2.853 117.357 114.554 -0.085 0.000 2.889 8 T HA 0.268 4.618 4.350 -0.000 0.000 0.315 8 T C -0.178 174.569 174.700 0.079 0.000 1.291 8 T CA -0.724 61.348 62.100 -0.047 0.000 1.028 8 T CB 1.157 69.912 68.868 -0.189 0.000 1.235 8 T HN 0.685 nan 8.240 nan 0.000 0.491 9 N N 2.714 121.492 118.700 0.130 0.000 2.268 9 N HA 0.213 4.953 4.740 -0.000 0.000 0.204 9 N C -0.101 175.625 175.510 0.359 0.000 1.124 9 N CA -0.149 52.994 53.050 0.155 0.000 0.838 9 N CB -0.310 38.240 38.487 0.106 0.000 0.994 9 N HN 0.557 nan 8.380 nan 0.000 0.489 10 I N 0.477 121.252 120.570 0.341 0.000 2.315 10 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 10 I C 0.163 176.473 176.117 0.323 0.000 1.006 10 I CA -0.657 60.822 61.300 0.298 0.000 1.265 10 I CB 1.314 39.432 38.000 0.197 0.000 1.387 10 I HN -0.003 nan 8.210 nan 0.000 0.475 11 S N 8.041 123.789 115.700 0.079 0.000 2.452 11 S HA 0.657 5.127 4.470 -0.000 0.000 0.284 11 S C -0.388 174.126 174.600 -0.142 0.000 1.171 11 S CA -0.592 57.430 58.200 -0.297 0.000 1.064 11 S CB 0.064 62.932 63.200 -0.553 0.000 0.967 11 S HN 0.487 nan 8.310 nan 0.000 0.484 12 I N 2.093 122.553 120.570 -0.183 0.000 2.934 12 I HA 0.706 4.876 4.170 -0.000 0.000 0.306 12 I C -2.818 173.156 176.117 -0.238 0.000 1.110 12 I CA -3.058 58.141 61.300 -0.168 0.000 1.019 12 I CB 1.502 39.436 38.000 -0.109 0.000 1.227 12 I HN 0.323 nan 8.210 nan 0.000 0.434 13 P HA 0.134 nan 4.420 nan 0.000 0.269 13 P C -0.230 176.960 177.300 -0.183 0.000 1.217 13 P CA -0.050 62.959 63.100 -0.152 0.000 0.783 13 P CB 0.522 32.163 31.700 -0.098 0.000 0.898 14 D N 0.737 121.047 120.400 -0.150 0.000 2.123 14 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 14 D C 1.394 177.623 176.300 -0.118 0.000 0.992 14 D CA 1.465 55.379 54.000 -0.144 0.000 0.833 14 D CB -0.465 40.281 40.800 -0.089 0.000 0.954 14 D HN 0.568 nan 8.370 nan 0.000 0.455 15 D N 1.197 121.547 120.400 -0.084 0.000 2.117 15 D HA -0.188 4.452 4.640 -0.000 0.000 0.197 15 D C 1.541 177.810 176.300 -0.053 0.000 0.987 15 D CA 1.018 54.985 54.000 -0.055 0.000 0.829 15 D CB -0.396 40.382 40.800 -0.037 0.000 0.961 15 D HN 0.197 nan 8.370 nan 0.000 0.460 16 K N 0.536 120.894 120.400 -0.070 0.000 2.167 16 K HA 0.130 4.450 4.320 -0.000 0.000 0.203 16 K C 2.383 178.941 176.600 -0.071 0.000 1.052 16 K CA 0.843 57.107 56.287 -0.039 0.000 0.956 16 K CB -0.052 32.427 32.500 -0.035 0.000 0.735 16 K HN 0.160 nan 8.250 nan 0.000 0.451 17 A N 1.890 124.577 122.820 -0.221 0.000 1.877 17 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 17 A C 2.078 179.601 177.584 -0.101 0.000 1.186 17 A CA 1.353 53.167 52.037 -0.371 0.000 0.620 17 A CB -0.451 18.101 19.000 -0.747 0.000 0.822 17 A HN 0.275 nan 8.150 nan 0.000 0.443 18 Q N -0.959 118.793 119.800 -0.080 0.000 2.167 18 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 18 Q C 2.004 177.995 176.000 -0.015 0.000 0.970 18 Q CA 1.378 57.166 55.803 -0.026 0.000 0.855 18 Q CB -0.274 28.449 28.738 -0.024 0.000 0.911 18 Q HN 0.776 nan 8.270 nan 0.000 0.438 19 N N 0.918 119.613 118.700 -0.008 0.000 2.120 19 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 19 N C 1.636 177.110 175.510 -0.061 0.000 1.024 19 N CA 1.561 54.619 53.050 0.012 0.000 0.852 19 N CB -0.149 38.383 38.487 0.074 0.000 1.003 19 N HN 0.206 nan 8.380 nan 0.000 0.424 20 A N 0.622 123.382 122.820 -0.099 0.000 1.902 20 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 20 A C 2.327 179.807 177.584 -0.173 0.000 1.181 20 A CA 1.192 53.046 52.037 -0.305 0.000 0.623 20 A CB -0.884 18.064 19.000 -0.086 0.000 0.818 20 A HN 0.387 nan 8.150 nan 0.000 0.443 21 L N 0.409 121.606 121.223 -0.043 0.000 2.083 21 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 21 L C 3.067 179.912 176.870 -0.042 0.000 1.083 21 L CA 1.594 56.420 54.840 -0.022 0.000 0.752 21 L CB -0.605 41.471 42.059 0.027 0.000 0.899 21 L HN 0.645 nan 8.230 nan 0.000 0.433 22 S N -0.626 115.049 115.700 -0.040 0.000 2.368 22 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 22 S C 1.819 176.395 174.600 -0.041 0.000 1.030 22 S CA 1.035 59.218 58.200 -0.029 0.000 0.999 22 S CB -0.304 62.888 63.200 -0.014 0.000 0.844 22 S HN 0.387 nan 8.310 nan 0.000 0.459 23 E N 1.330 121.483 120.200 -0.079 0.000 2.106 23 E HA 0.020 4.370 4.350 -0.000 0.000 0.192 23 E C 2.150 178.707 176.600 -0.072 0.000 0.984 23 E CA 1.032 57.385 56.400 -0.078 0.000 0.806 23 E CB -0.419 29.197 29.700 -0.141 0.000 0.750 23 E HN 0.636 nan 8.360 nan 0.000 0.458 24 I N 1.163 121.677 120.570 -0.092 0.000 2.226 24 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 24 I C 2.244 178.334 176.117 -0.045 0.000 1.100 24 I CA 1.147 62.404 61.300 -0.070 0.000 1.374 24 I CB -0.214 37.736 38.000 -0.084 0.000 1.057 24 I HN 0.068 nan 8.210 nan 0.000 0.413 25 E N 0.769 120.947 120.200 -0.037 0.000 2.085 25 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 25 E C 1.719 178.309 176.600 -0.016 0.000 0.994 25 E CA 1.555 57.943 56.400 -0.021 0.000 0.801 25 E CB -0.091 29.602 29.700 -0.012 0.000 0.743 25 E HN 0.448 nan 8.360 nan 0.000 0.453 26 D N 0.434 120.825 120.400 -0.016 0.000 2.104 26 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 26 D C 1.873 178.166 176.300 -0.011 0.000 0.994 26 D CA 1.513 55.507 54.000 -0.010 0.000 0.830 26 D CB -0.396 40.400 40.800 -0.007 0.000 0.959 26 D HN 0.203 nan 8.370 nan 0.000 0.452 27 A N 0.520 123.331 122.820 -0.014 0.000 1.877 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 27 A C 2.382 179.960 177.584 -0.010 0.000 1.186 27 A CA 1.109 53.140 52.037 -0.011 0.000 0.620 27 A CB -0.812 18.182 19.000 -0.011 0.000 0.822 27 A HN 0.214 nan 8.150 nan 0.000 0.443 28 I N -0.724 119.838 120.570 -0.013 0.000 2.163 28 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 28 I C 2.855 178.958 176.117 -0.022 0.000 1.085 28 I CA 1.581 62.873 61.300 -0.014 0.000 1.347 28 I CB -0.340 37.648 38.000 -0.019 0.000 1.044 28 I HN 0.417 nan 8.210 nan 0.000 0.408 29 S N 0.806 116.494 115.700 -0.019 0.000 2.359 29 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 29 S C 1.980 176.565 174.600 -0.025 0.000 1.035 29 S CA 2.158 60.346 58.200 -0.020 0.000 1.018 29 S CB -0.604 62.592 63.200 -0.008 0.000 0.876 29 S HN 0.519 nan 8.310 nan 0.000 0.448 30 N N 0.046 118.734 118.700 -0.019 0.000 2.058 30 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 30 N C 1.769 177.262 175.510 -0.028 0.000 1.037 30 N CA 1.976 55.013 53.050 -0.020 0.000 0.848 30 N CB -0.196 38.283 38.487 -0.014 0.000 1.021 30 N HN 0.357 nan 8.380 nan 0.000 0.422 31 V N 1.645 121.543 119.914 -0.026 0.000 2.323 31 V HA -0.130 3.990 4.120 -0.000 0.000 0.244 31 V C 2.265 178.331 176.094 -0.047 0.000 1.041 31 V CA 1.122 63.403 62.300 -0.032 0.000 1.025 31 V CB -0.349 31.460 31.823 -0.022 0.000 0.656 31 V HN 0.338 nan 8.190 nan 0.000 0.451 32 L N 0.479 121.672 121.223 -0.051 0.000 2.554 32 L HA 0.265 4.604 4.340 -0.000 0.000 0.226 32 L C 1.627 178.444 176.870 -0.088 0.000 1.137 32 L CA 0.752 55.548 54.840 -0.073 0.000 0.863 32 L CB -0.854 41.158 42.059 -0.079 0.000 0.985 32 L HN 0.572 nan 8.230 nan 0.000 0.451 33 G N 1.652 110.408 108.800 -0.072 0.000 2.323 33 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.292 33 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.292 33 G C 0.004 174.843 174.900 -0.102 0.000 1.040 33 G CA 0.342 45.397 45.100 -0.075 0.000 0.942 33 G HN 0.419 nan 8.290 nan 0.000 0.506 34 K N 0.161 120.502 120.400 -0.099 0.000 2.324 34 K HA 0.507 4.826 4.320 -0.000 0.000 0.253 34 K C -2.565 174.012 176.600 -0.038 0.000 0.932 34 K CA -2.238 53.969 56.287 -0.133 0.000 0.799 34 K CB 2.508 34.895 32.500 -0.188 0.000 1.154 34 K HN -0.022 nan 8.250 nan 0.000 0.425 35 P HA -0.019 nan 4.420 nan 0.000 0.269 35 P C 0.808 178.184 177.300 0.128 0.000 1.215 35 P CA -0.375 62.791 63.100 0.110 0.000 0.780 35 P CB 0.636 32.459 31.700 0.205 0.000 0.898 36 V N 1.925 121.879 119.914 0.067 0.000 2.469 36 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 36 V C 2.362 178.475 176.094 0.032 0.000 1.064 36 V CA 2.549 64.874 62.300 0.042 0.000 1.066 36 V CB -1.678 30.157 31.823 0.020 0.000 0.667 36 V HN 0.703 nan 8.190 nan 0.000 0.461 37 A N -1.168 121.660 122.820 0.012 0.000 2.042 37 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 37 A C 1.869 179.296 177.584 -0.261 0.000 1.167 37 A CA 2.049 54.009 52.037 -0.128 0.000 0.649 37 A CB -0.682 18.191 19.000 -0.212 0.000 0.809 37 A HN 0.686 nan 8.150 nan 0.000 0.457 38 Y N -1.190 119.056 120.300 -0.090 0.000 2.458 38 Y HA 0.404 4.954 4.550 0.000 0.000 0.256 38 Y C 0.312 176.160 175.900 -0.086 0.000 1.159 38 Y CA -0.414 57.610 58.100 -0.128 0.000 1.261 38 Y CB 0.245 38.593 38.460 -0.185 0.000 1.119 38 Y HN 0.101 nan 8.280 nan 0.000 0.524 39 I N 1.776 122.386 120.570 0.065 0.000 2.321 39 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 39 I C -0.169 175.971 176.117 0.039 0.000 0.998 39 I CA -0.548 60.775 61.300 0.039 0.000 1.227 39 I CB 1.074 39.086 38.000 0.021 0.000 1.368 39 I HN 0.044 nan 8.210 nan 0.000 0.466 40 M N 7.027 126.658 119.600 0.051 0.000 2.300 40 M HA 0.512 4.992 4.480 -0.000 0.000 0.348 40 M C -0.614 175.706 176.300 0.033 0.000 1.151 40 M CA 0.039 55.375 55.300 0.059 0.000 1.046 40 M CB 1.528 34.189 32.600 0.100 0.000 1.647 40 M HN 0.692 nan 8.290 nan 0.000 0.451 41 S N 3.913 119.630 115.700 0.029 0.000 2.564 41 S HA 0.786 5.256 4.470 -0.000 0.000 0.274 41 S C -1.317 173.303 174.600 0.033 0.000 1.124 41 S CA -0.883 57.325 58.200 0.014 0.000 0.869 41 S CB 2.196 65.397 63.200 0.002 0.000 1.105 41 S HN 0.818 nan 8.310 nan 0.000 0.472 42 N N -0.315 118.402 118.700 0.029 0.000 2.331 42 N HA 0.387 5.127 4.740 -0.000 0.000 0.280 42 N C -2.414 173.148 175.510 0.086 0.000 1.155 42 N CA -0.499 52.590 53.050 0.065 0.000 0.822 42 N CB 1.722 40.243 38.487 0.057 0.000 1.619 42 N HN 0.790 nan 8.380 nan 0.000 0.476 43 Y N 1.683 121.988 120.300 0.009 0.000 2.402 43 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 43 Y C -0.913 175.021 175.900 0.057 0.000 0.960 43 Y CA -0.671 57.442 58.100 0.022 0.000 1.228 43 Y CB 0.786 39.257 38.460 0.018 0.000 1.120 43 Y HN 0.441 nan 8.280 nan 0.000 0.491 44 D N 5.459 125.931 120.400 0.120 0.000 2.427 44 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 44 D C -1.321 175.090 176.300 0.186 0.000 1.076 44 D CA -0.307 53.788 54.000 0.158 0.000 0.849 44 D CB 0.235 41.081 40.800 0.077 0.000 1.052 44 D HN 0.503 nan 8.370 nan 0.000 0.515 45 Y N 3.955 124.370 120.300 0.191 0.000 2.531 45 Y HA 0.230 4.780 4.550 0.000 0.000 0.347 45 Y C -0.600 175.362 175.900 0.104 0.000 1.024 45 Y CA 0.038 58.244 58.100 0.177 0.000 1.306 45 Y CB 0.411 38.996 38.460 0.209 0.000 1.149 45 Y HN 0.218 nan 8.280 nan 0.000 0.527 46 Q N 7.303 126.876 119.800 -0.379 0.000 2.523 46 Q HA 0.110 4.450 4.340 -0.000 0.000 0.251 46 Q C 0.823 176.542 176.000 -0.468 0.000 1.033 46 Q CA -0.416 55.173 55.803 -0.355 0.000 0.746 46 Q CB 1.390 30.061 28.738 -0.111 0.000 1.189 46 Q HN 0.909 nan 8.270 nan 0.000 0.508 47 K N 0.307 120.301 120.400 -0.677 0.000 2.152 47 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 47 K C 0.579 177.090 176.600 -0.148 0.000 1.048 47 K CA 1.170 57.195 56.287 -0.437 0.000 0.933 47 K CB 0.300 32.642 32.500 -0.263 0.000 0.721 47 K HN 0.121 nan 8.250 nan 0.000 0.447 48 N N 0.986 119.613 118.700 -0.122 0.000 2.268 48 N HA 0.047 4.787 4.740 -0.000 0.000 0.204 48 N C -0.279 175.206 175.510 -0.042 0.000 1.124 48 N CA -0.189 52.825 53.050 -0.059 0.000 0.838 48 N CB 0.119 38.576 38.487 -0.050 0.000 0.994 48 N HN 0.141 nan 8.380 nan 0.000 0.489 49 L N 1.779 122.981 121.223 -0.035 0.000 2.499 49 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 49 L C 0.121 176.987 176.870 -0.006 0.000 1.195 49 L CA 0.526 55.369 54.840 0.005 0.000 0.882 49 L CB 0.209 42.315 42.059 0.079 0.000 1.133 49 L HN -0.020 nan 8.230 nan 0.000 0.483 50 R N 4.907 125.369 120.500 -0.065 0.000 2.740 50 R HA 0.641 4.981 4.340 -0.000 0.000 0.282 50 R C -1.515 174.636 176.300 -0.248 0.000 0.969 50 R CA -0.630 55.399 56.100 -0.118 0.000 0.918 50 R CB 2.032 32.270 30.300 -0.103 0.000 1.175 50 R HN 0.624 nan 8.270 nan 0.000 0.464 51 F N 0.305 119.957 119.950 -0.497 0.000 2.596 51 F HA 0.199 4.726 4.527 -0.000 0.000 0.311 51 F C 0.173 175.764 175.800 -0.349 0.000 1.116 51 F CA -0.394 57.217 58.000 -0.649 0.000 0.957 51 F CB 2.201 40.416 39.000 -1.308 0.000 1.250 51 F HN 0.633 nan 8.300 nan 0.000 0.444 52 S N 3.881 118.897 115.700 -1.140 0.000 3.581 52 S HA -0.167 4.303 4.470 -0.000 0.000 0.354 52 S C 0.895 175.271 174.600 -0.374 0.000 1.059 52 S CA 1.756 59.487 58.200 -0.782 0.000 1.060 52 S CB -1.793 60.937 63.200 -0.783 0.000 0.908 52 S HN 2.606 nan 8.310 nan 0.000 0.475 53 G N -0.811 107.816 108.800 -0.289 0.000 2.143 53 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.248 53 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.248 53 G C 0.114 174.938 174.900 -0.126 0.000 0.991 53 G CA 0.989 45.986 45.100 -0.173 0.000 0.689 53 G HN 2.304 nan 8.290 nan 0.000 0.522 54 S N -1.460 114.163 115.700 -0.129 0.000 2.569 54 S HA 0.589 5.058 4.470 -0.000 0.000 0.280 54 S C 0.339 174.913 174.600 -0.044 0.000 1.111 54 S CA 0.107 58.265 58.200 -0.070 0.000 0.887 54 S CB 1.794 64.963 63.200 -0.051 0.000 1.095 54 S HN 0.309 nan 8.310 nan 0.000 0.476 55 N N 0.946 119.638 118.700 -0.013 0.000 2.370 55 N HA 0.018 4.758 4.740 -0.000 0.000 0.198 55 N C 0.255 175.795 175.510 0.050 0.000 1.156 55 N CA -0.079 52.979 53.050 0.013 0.000 0.839 55 N CB 0.077 38.570 38.487 0.011 0.000 0.989 55 N HN 0.783 nan 8.380 nan 0.000 0.468 56 E N 0.094 120.326 120.200 0.054 0.000 2.436 56 E HA 0.030 4.380 4.350 -0.000 0.000 0.262 56 E C 0.219 176.898 176.600 0.131 0.000 1.063 56 E CA -0.315 56.134 56.400 0.082 0.000 0.944 56 E CB 0.530 30.275 29.700 0.075 0.000 0.950 56 E HN 0.262 nan 8.360 nan 0.000 0.444 57 G N 2.646 111.523 108.800 0.127 0.000 2.115 57 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.244 57 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.244 57 G C -1.030 173.990 174.900 0.200 0.000 1.105 57 G CA 0.577 45.764 45.100 0.145 0.000 0.893 57 G HN 0.480 nan 8.290 nan 0.000 0.443 58 Y N 1.384 121.701 120.300 0.028 0.000 2.552 58 Y HA 0.499 5.049 4.550 -0.000 0.000 0.337 58 Y C -0.796 175.081 175.900 -0.038 0.000 1.094 58 Y CA -1.382 56.706 58.100 -0.019 0.000 1.028 58 Y CB 1.265 39.719 38.460 -0.009 0.000 1.321 58 Y HN 0.661 nan 8.280 nan 0.000 0.456 59 C N 5.410 124.139 119.300 -0.950 0.000 2.498 59 C HA 0.641 5.101 4.460 -0.000 0.000 0.316 59 C C -1.172 173.248 174.990 -0.949 0.000 1.209 59 C CA -0.851 57.725 59.018 -0.736 0.000 1.518 59 C CB 0.480 27.970 27.740 -0.417 0.000 2.147 59 C HN 0.695 nan 8.230 nan 0.000 0.483 60 F N 2.924 122.524 119.950 -0.584 0.000 2.482 60 F HA 0.769 5.296 4.527 -0.000 0.000 0.331 60 F C -0.744 174.933 175.800 -0.205 0.000 1.115 60 F CA -0.750 57.080 58.000 -0.283 0.000 0.955 60 F CB 1.122 40.120 39.000 -0.003 0.000 1.136 60 F HN 0.370 nan 8.300 nan 0.000 0.452 61 V N 6.955 126.294 119.914 -0.959 0.000 2.448 61 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 61 V C -0.510 174.870 176.094 -1.191 0.000 1.025 61 V CA -0.850 60.925 62.300 -0.875 0.000 0.859 61 V CB 1.628 33.130 31.823 -0.535 0.000 0.988 61 V HN 0.750 nan 8.190 nan 0.000 0.431 62 R N 4.211 124.172 120.500 -0.898 0.000 2.265 62 R HA 0.627 4.967 4.340 -0.000 0.000 0.328 62 R C -1.446 174.639 176.300 -0.358 0.000 0.969 62 R CA -0.666 55.095 56.100 -0.565 0.000 0.832 62 R CB 1.156 31.297 30.300 -0.264 0.000 1.139 62 R HN 0.561 nan 8.270 nan 0.000 0.457 63 L N 4.310 125.311 121.223 -0.371 0.000 2.294 63 L HA 0.452 4.792 4.340 -0.000 0.000 0.283 63 L C -1.142 175.668 176.870 -0.101 0.000 1.015 63 L CA 0.108 54.802 54.840 -0.243 0.000 0.831 63 L CB 1.877 43.741 42.059 -0.325 0.000 1.217 63 L HN 0.629 nan 8.230 nan 0.000 0.420 64 T N 3.157 117.683 114.554 -0.045 0.000 2.771 64 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 64 T C -0.493 174.179 174.700 -0.045 0.000 0.982 64 T CA -0.450 61.649 62.100 -0.001 0.000 0.978 64 T CB 1.277 70.181 68.868 0.060 0.000 0.930 64 T HN 0.586 nan 8.240 nan 0.000 0.447 65 S N 2.040 117.704 115.700 -0.060 0.000 2.546 65 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 65 S C -0.835 173.663 174.600 -0.169 0.000 1.121 65 S CA -0.809 57.308 58.200 -0.139 0.000 0.887 65 S CB 0.713 63.857 63.200 -0.093 0.000 1.094 65 S HN 0.605 nan 8.310 nan 0.000 0.474 66 I N 4.242 124.647 120.570 -0.276 0.000 2.278 66 I HA 0.483 4.653 4.170 -0.000 0.000 0.296 66 I C 1.027 177.023 176.117 -0.203 0.000 1.121 66 I CA 0.484 61.635 61.300 -0.248 0.000 1.267 66 I CB -0.167 37.613 38.000 -0.367 0.000 1.447 66 I HN 0.967 nan 8.210 nan 0.000 0.509 67 G N 3.927 112.648 108.800 -0.131 0.000 2.829 67 G HA2 0.125 4.085 3.960 -0.000 0.000 0.628 67 G HA3 0.125 4.085 3.960 -0.000 0.000 0.628 67 G C 0.601 175.435 174.900 -0.110 0.000 1.412 67 G CA -0.286 44.746 45.100 -0.113 0.000 0.864 67 G HN 1.412 nan 8.290 nan 0.000 0.544 68 G N -1.723 107.018 108.800 -0.098 0.000 2.179 68 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.260 68 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.260 68 G C 0.453 175.301 174.900 -0.086 0.000 0.977 68 G CA 0.745 45.789 45.100 -0.093 0.000 0.641 68 G HN 1.660 nan 8.290 nan 0.000 0.533 69 I N 2.305 122.831 120.570 -0.073 0.000 2.281 69 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 69 I C 0.304 176.358 176.117 -0.104 0.000 1.085 69 I CA -0.438 60.816 61.300 -0.077 0.000 1.257 69 I CB -0.457 37.534 38.000 -0.016 0.000 1.430 69 I HN 0.539 nan 8.210 nan 0.000 0.489 70 N N 4.125 122.730 118.700 -0.158 0.000 2.927 70 N HA 0.323 5.063 4.740 -0.000 0.000 0.248 70 N C 0.399 175.793 175.510 -0.194 0.000 1.443 70 N CA -1.015 51.949 53.050 -0.143 0.000 0.870 70 N CB 1.192 39.616 38.487 -0.106 0.000 1.444 70 N HN 0.223 nan 8.380 nan 0.000 0.519 71 R N -0.085 120.325 120.500 -0.151 0.000 2.096 71 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 71 R C 1.571 177.773 176.300 -0.163 0.000 1.139 71 R CA 2.313 58.320 56.100 -0.156 0.000 0.952 71 R CB -0.538 29.701 30.300 -0.101 0.000 0.854 71 R HN 0.643 nan 8.270 nan 0.000 0.436 72 S N 0.168 115.791 115.700 -0.128 0.000 2.348 72 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 72 S C 1.598 176.119 174.600 -0.132 0.000 1.033 72 S CA 1.567 59.702 58.200 -0.109 0.000 1.010 72 S CB -0.284 62.866 63.200 -0.083 0.000 0.891 72 S HN 0.466 nan 8.310 nan 0.000 0.442 73 N N 2.174 120.782 118.700 -0.153 0.000 2.120 73 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 73 N C 1.489 176.843 175.510 -0.259 0.000 1.024 73 N CA 1.221 54.175 53.050 -0.160 0.000 0.852 73 N CB -1.003 37.402 38.487 -0.138 0.000 1.003 73 N HN 0.426 nan 8.380 nan 0.000 0.424 74 N N 0.429 118.847 118.700 -0.469 0.000 2.084 74 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 74 N C 1.795 177.003 175.510 -0.503 0.000 1.030 74 N CA 0.894 53.353 53.050 -0.986 0.000 0.849 74 N CB -0.810 36.991 38.487 -1.143 0.000 1.012 74 N HN 0.128 nan 8.380 nan 0.000 0.423 75 S N -0.014 115.521 115.700 -0.275 0.000 2.359 75 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 75 S C 2.151 176.716 174.600 -0.059 0.000 1.035 75 S CA 1.823 59.951 58.200 -0.121 0.000 1.018 75 S CB -0.592 62.553 63.200 -0.092 0.000 0.876 75 S HN 0.386 nan 8.310 nan 0.000 0.448 76 S N 0.436 116.095 115.700 -0.069 0.000 2.356 76 S HA -0.004 4.465 4.470 -0.000 0.000 0.223 76 S C 1.898 176.502 174.600 0.007 0.000 1.032 76 S CA 1.461 59.643 58.200 -0.030 0.000 1.005 76 S CB -0.577 62.599 63.200 -0.040 0.000 0.867 76 S HN 0.565 nan 8.310 nan 0.000 0.449 77 L N 0.973 122.213 121.223 0.028 0.000 2.093 77 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 77 L C 2.926 179.896 176.870 0.166 0.000 1.085 77 L CA 1.067 55.975 54.840 0.113 0.000 0.755 77 L CB -0.658 41.532 42.059 0.217 0.000 0.904 77 L HN 0.433 nan 8.230 nan 0.000 0.435 78 A N -0.024 122.936 122.820 0.232 0.000 1.908 78 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 78 A C 1.947 179.582 177.584 0.085 0.000 1.181 78 A CA 2.277 54.436 52.037 0.202 0.000 0.627 78 A CB -0.667 18.461 19.000 0.213 0.000 0.818 78 A HN 0.450 nan 8.150 nan 0.000 0.445 79 D N -0.699 119.735 120.400 0.057 0.000 2.084 79 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 79 D C 1.977 178.294 176.300 0.027 0.000 0.990 79 D CA 1.783 55.803 54.000 0.034 0.000 0.826 79 D CB -0.127 40.686 40.800 0.021 0.000 0.971 79 D HN 0.458 nan 8.370 nan 0.000 0.453 80 K N -0.229 120.186 120.400 0.026 0.000 2.026 80 K HA -0.065 4.255 4.320 -0.000 0.000 0.208 80 K C 2.368 178.973 176.600 0.009 0.000 1.048 80 K CA 1.122 57.420 56.287 0.017 0.000 0.929 80 K CB -0.148 32.360 32.500 0.014 0.000 0.713 80 K HN 0.260 nan 8.250 nan 0.000 0.439 81 I N 0.914 121.485 120.570 0.003 0.000 2.226 81 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 81 I C 2.149 178.245 176.117 -0.034 0.000 1.100 81 I CA 1.274 62.555 61.300 -0.031 0.000 1.374 81 I CB -0.509 37.455 38.000 -0.060 0.000 1.057 81 I HN 0.205 nan 8.210 nan 0.000 0.413 82 T N 0.607 115.151 114.554 -0.018 0.000 2.746 82 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 82 T C 1.909 176.611 174.700 0.004 0.000 1.039 82 T CA 1.314 63.404 62.100 -0.017 0.000 1.142 82 T CB -0.174 68.695 68.868 0.001 0.000 0.866 82 T HN 0.287 nan 8.240 nan 0.000 0.444 83 K N 0.522 120.933 120.400 0.018 0.000 2.032 83 K HA -0.019 4.301 4.320 -0.000 0.000 0.209 83 K C 2.209 178.846 176.600 0.061 0.000 1.048 83 K CA 1.254 57.562 56.287 0.034 0.000 0.927 83 K CB -0.360 32.160 32.500 0.033 0.000 0.712 83 K HN 0.317 nan 8.250 nan 0.000 0.441 84 I N 1.050 121.653 120.570 0.056 0.000 2.179 84 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 84 I C 2.156 178.347 176.117 0.124 0.000 1.088 84 I CA 1.269 62.628 61.300 0.098 0.000 1.357 84 I CB -0.252 37.731 38.000 -0.027 0.000 1.051 84 I HN 0.123 nan 8.210 nan 0.000 0.409 85 L N -0.425 120.818 121.223 0.033 0.000 2.046 85 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 85 L C 2.746 179.653 176.870 0.061 0.000 1.077 85 L CA 1.419 56.274 54.840 0.025 0.000 0.747 85 L CB -0.670 41.357 42.059 -0.053 0.000 0.896 85 L HN 0.248 nan 8.230 nan 0.000 0.432 86 S N 0.174 115.902 115.700 0.046 0.000 2.353 86 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 86 S C 1.875 176.509 174.600 0.056 0.000 1.035 86 S CA 1.773 59.999 58.200 0.043 0.000 1.025 86 S CB -0.212 63.007 63.200 0.032 0.000 0.902 86 S HN 0.431 nan 8.310 nan 0.000 0.440 87 N N 0.822 119.567 118.700 0.074 0.000 2.084 87 N HA -0.075 4.665 4.740 -0.000 0.000 0.190 87 N C 1.684 177.185 175.510 -0.015 0.000 1.030 87 N CA 1.582 54.648 53.050 0.027 0.000 0.849 87 N CB -0.777 37.727 38.487 0.028 0.000 1.012 87 N HN 0.635 nan 8.380 nan 0.000 0.423 88 H N -0.857 118.225 119.070 0.020 0.000 2.448 88 H HA 0.123 4.679 4.556 -0.000 0.000 0.292 88 H C 1.060 176.415 175.328 0.044 0.000 1.035 88 H CA 0.672 56.738 56.048 0.030 0.000 1.349 88 H CB 0.470 30.256 29.762 0.040 0.000 1.425 88 H HN 0.067 nan 8.280 nan 0.000 0.539 89 L N -1.021 120.302 121.223 0.166 0.000 2.638 89 L HA 0.229 4.569 4.340 -0.000 0.000 0.232 89 L C 1.695 178.614 176.870 0.082 0.000 1.099 89 L CA 0.910 55.827 54.840 0.129 0.000 0.883 89 L CB 0.346 42.483 42.059 0.131 0.000 1.136 89 L HN 0.401 nan 8.230 nan 0.000 0.492 90 G N -0.137 108.700 108.800 0.061 0.000 2.162 90 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 90 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 90 G C 0.503 175.429 174.900 0.045 0.000 0.976 90 G CA 0.395 45.522 45.100 0.044 0.000 0.655 90 G HN 0.194 nan 8.290 nan 0.000 0.533 91 V N 0.598 120.537 119.914 0.043 0.000 2.740 91 V HA 0.391 4.511 4.120 -0.000 0.000 0.303 91 V C 1.033 177.145 176.094 0.030 0.000 1.054 91 V CA 0.106 62.425 62.300 0.033 0.000 1.106 91 V CB 0.618 32.439 31.823 -0.003 0.000 0.957 91 V HN 0.362 nan 8.190 nan 0.000 0.486 92 K N 7.468 127.893 120.400 0.043 0.000 2.350 92 K HA 0.203 4.523 4.320 -0.000 0.000 0.279 92 K C -1.747 174.873 176.600 0.033 0.000 1.027 92 K CA -1.049 55.266 56.287 0.046 0.000 0.969 92 K CB 0.579 33.119 32.500 0.066 0.000 0.954 92 K HN 0.478 nan 8.250 nan 0.000 0.474 93 P HA -0.234 nan 4.420 nan 0.000 0.216 93 P C 0.501 177.825 177.300 0.041 0.000 1.150 93 P CA 1.349 64.465 63.100 0.026 0.000 0.843 93 P CB 0.090 31.810 31.700 0.035 0.000 0.787 94 R N -0.495 120.047 120.500 0.071 0.000 2.328 94 R HA 0.091 4.431 4.340 -0.000 0.000 0.206 94 R C 0.781 177.165 176.300 0.140 0.000 0.990 94 R CA 0.470 56.638 56.100 0.114 0.000 1.085 94 R CB -0.368 30.009 30.300 0.128 0.000 0.998 94 R HN 0.129 nan 8.270 nan 0.000 0.484 95 R N 0.825 121.370 120.500 0.075 0.000 2.727 95 R HA 0.275 4.615 4.340 -0.000 0.000 0.410 95 R C -1.264 174.920 176.300 -0.193 0.000 1.101 95 R CA -0.234 55.918 56.100 0.086 0.000 1.045 95 R CB 1.848 32.297 30.300 0.249 0.000 1.380 95 R HN -0.034 nan 8.270 nan 0.000 0.587 96 V N 1.621 121.404 119.914 -0.218 0.000 2.443 96 V HA 0.353 4.473 4.120 -0.000 0.000 0.293 96 V C -0.965 175.087 176.094 -0.070 0.000 1.021 96 V CA -0.881 61.251 62.300 -0.280 0.000 0.848 96 V CB 1.745 33.476 31.823 -0.152 0.000 0.998 96 V HN 0.139 nan 8.190 nan 0.000 0.424 97 Y N 4.745 124.882 120.300 -0.272 0.000 2.360 97 Y HA 0.702 5.252 4.550 -0.000 0.000 0.337 97 Y C 0.042 175.878 175.900 -0.107 0.000 1.039 97 Y CA -1.786 56.285 58.100 -0.048 0.000 1.109 97 Y CB 1.945 40.519 38.460 0.190 0.000 1.201 97 Y HN 0.469 nan 8.280 nan 0.000 0.458 98 I N 3.018 123.574 120.570 -0.022 0.000 2.499 98 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 98 I C -0.507 175.424 176.117 -0.312 0.000 1.048 98 I CA -0.770 60.340 61.300 -0.318 0.000 1.062 98 I CB 2.227 39.990 38.000 -0.395 0.000 1.238 98 I HN 0.466 nan 8.210 nan 0.000 0.426 99 E N 6.015 125.973 120.200 -0.402 0.000 2.166 99 E HA 0.498 4.848 4.350 -0.000 0.000 0.275 99 E C -1.676 174.679 176.600 -0.408 0.000 0.941 99 E CA -0.614 55.666 56.400 -0.199 0.000 0.784 99 E CB 1.291 31.035 29.700 0.073 0.000 1.115 99 E HN 0.355 nan 8.360 nan 0.000 0.399 100 F N 3.672 123.597 119.950 -0.041 0.000 2.411 100 F HA 0.457 4.984 4.527 0.000 0.000 0.352 100 F C 0.326 176.113 175.800 -0.023 0.000 1.123 100 F CA -0.898 57.075 58.000 -0.046 0.000 1.044 100 F CB 1.193 40.163 39.000 -0.049 0.000 1.135 100 F HN 0.167 nan 8.300 nan 0.000 0.461 101 R N 1.712 122.284 120.500 0.119 0.000 2.480 101 R HA 0.286 4.626 4.340 -0.000 0.000 0.306 101 R C -1.272 175.067 176.300 0.065 0.000 0.958 101 R CA -0.924 55.226 56.100 0.083 0.000 0.861 101 R CB 1.857 32.195 30.300 0.064 0.000 1.171 101 R HN 0.514 nan 8.270 nan 0.000 0.445 102 D N 0.999 121.430 120.400 0.051 0.000 2.255 102 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 102 D C -0.834 175.487 176.300 0.035 0.000 1.078 102 D CA -0.186 53.828 54.000 0.023 0.000 0.896 102 D CB 1.219 42.026 40.800 0.011 0.000 1.194 102 D HN 0.379 nan 8.370 nan 0.000 0.429 103 C N 3.099 122.412 119.300 0.021 0.000 2.482 103 C HA 0.648 5.107 4.460 -0.000 0.000 0.317 103 C C 0.105 175.123 174.990 0.047 0.000 1.197 103 C CA -0.567 58.492 59.018 0.069 0.000 1.432 103 C CB 0.238 28.064 27.740 0.143 0.000 2.062 103 C HN 0.664 nan 8.230 nan 0.000 0.471 104 S N 4.355 120.101 115.700 0.076 0.000 2.580 104 S HA 0.471 4.941 4.470 -0.000 0.000 0.274 104 S C 1.099 175.769 174.600 0.116 0.000 1.329 104 S CA 0.290 58.529 58.200 0.066 0.000 1.036 104 S CB 1.472 64.710 63.200 0.063 0.000 0.919 104 S HN 1.519 nan 8.310 nan 0.000 0.515 105 A N 1.820 124.696 122.820 0.092 0.000 2.019 105 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 105 A C 2.201 179.925 177.584 0.234 0.000 1.164 105 A CA 1.656 53.794 52.037 0.167 0.000 0.644 105 A CB -0.994 18.071 19.000 0.108 0.000 0.805 105 A HN 0.986 nan 8.150 nan 0.000 0.449 106 Q N -0.403 119.491 119.800 0.158 0.000 2.364 106 Q HA -0.100 4.240 4.340 -0.000 0.000 0.207 106 Q C 0.346 176.433 176.000 0.145 0.000 0.970 106 Q CA 1.185 57.070 55.803 0.136 0.000 0.888 106 Q CB 0.004 28.796 28.738 0.090 0.000 0.951 106 Q HN 0.574 nan 8.270 nan 0.000 0.469 107 N N -0.436 118.371 118.700 0.179 0.000 2.273 107 N HA 0.150 4.890 4.740 -0.000 0.000 0.231 107 N C -1.542 174.121 175.510 0.256 0.000 1.134 107 N CA 0.151 53.303 53.050 0.171 0.000 0.856 107 N CB 0.520 39.092 38.487 0.142 0.000 1.068 107 N HN 0.099 nan 8.380 nan 0.000 0.510 108 F N 0.471 120.516 119.950 0.157 0.000 2.581 108 F HA 0.651 5.178 4.527 -0.000 0.000 0.311 108 F C -1.072 174.847 175.800 0.198 0.000 1.113 108 F CA -0.983 57.149 58.000 0.220 0.000 0.935 108 F CB 1.554 40.754 39.000 0.333 0.000 1.232 108 F HN -0.130 nan 8.300 nan 0.000 0.445 109 A N 4.832 127.657 122.820 0.007 0.000 2.413 109 A HA 0.842 5.162 4.320 -0.000 0.000 0.307 109 A C -2.154 175.405 177.584 -0.041 0.000 1.087 109 A CA -0.611 51.395 52.037 -0.052 0.000 0.750 109 A CB 1.317 20.257 19.000 -0.099 0.000 1.296 109 A HN 0.805 nan 8.150 nan 0.000 0.423 110 F N 1.383 121.111 119.950 -0.370 0.000 2.588 110 F HA 0.495 5.022 4.527 -0.000 0.000 0.314 110 F C 0.670 176.332 175.800 -0.229 0.000 1.134 110 F CA 0.425 58.241 58.000 -0.307 0.000 0.961 110 F CB 1.993 40.662 39.000 -0.552 0.000 1.239 110 F HN 0.932 nan 8.300 nan 0.000 0.448 111 S N 4.042 119.209 115.700 -0.888 0.000 3.581 111 S HA -0.156 4.314 4.470 -0.000 0.000 0.354 111 S C 1.014 175.382 174.600 -0.386 0.000 1.059 111 S CA 1.759 59.506 58.200 -0.756 0.000 1.060 111 S CB -1.714 60.832 63.200 -1.090 0.000 0.908 111 S HN 2.555 nan 8.310 nan 0.000 0.475 112 G N -1.466 107.175 108.800 -0.265 0.000 2.179 112 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 112 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 112 G C -0.015 174.804 174.900 -0.135 0.000 0.977 112 G CA 0.424 45.423 45.100 -0.167 0.000 0.641 112 G HN 1.379 nan 8.290 nan 0.000 0.533 113 S N -0.462 115.145 115.700 -0.155 0.000 2.570 113 S HA 0.719 5.189 4.470 -0.000 0.000 0.286 113 S C 0.165 174.708 174.600 -0.096 0.000 1.099 113 S CA -0.842 57.298 58.200 -0.100 0.000 0.913 113 S CB 1.937 65.088 63.200 -0.083 0.000 1.085 113 S HN 0.453 nan 8.310 nan 0.000 0.480 114 L N 2.087 123.293 121.223 -0.029 0.000 2.461 114 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 114 L C 0.853 177.766 176.870 0.071 0.000 1.197 114 L CA 0.012 54.873 54.840 0.034 0.000 0.836 114 L CB 0.088 42.193 42.059 0.076 0.000 1.105 114 L HN 0.770 nan 8.230 nan 0.000 0.477 115 F N 0.999 121.065 119.950 0.193 0.000 2.146 115 F HA -0.066 4.461 4.527 -0.000 0.000 0.298 115 F C 1.907 177.775 175.800 0.113 0.000 1.096 115 F CA 0.835 58.942 58.000 0.177 0.000 1.275 115 F CB -0.112 38.996 39.000 0.180 0.000 1.008 115 F HN 0.641 nan 8.300 nan 0.000 0.480 116 G N 0.000 108.975 108.800 0.292 0.000 5.446 116 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 116 G CA 0.000 45.205 45.100 0.174 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925