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 2w9l_1_A DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHL 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.614 174.600 0.023 0.000 1.055 19 S CA 0.000 58.208 58.200 0.013 0.000 1.107 19 S CB 0.000 63.202 63.200 0.003 0.000 0.593 20 L N 2.849 124.083 121.223 0.018 0.000 2.410 20 L HA 0.613 4.953 4.340 0.000 0.000 0.273 20 L C -0.361 176.520 176.870 0.018 0.000 1.144 20 L CA 0.550 55.408 54.840 0.030 0.000 0.863 20 L CB 0.429 42.484 42.059 -0.008 0.000 1.140 20 L HN 0.896 nan 8.230 nan 0.000 0.463 21 S N 4.875 120.607 115.700 0.052 0.000 2.625 21 S HA 0.661 5.131 4.470 0.000 0.000 0.271 21 S C -0.878 173.769 174.600 0.078 0.000 1.161 21 S CA -1.015 57.206 58.200 0.036 0.000 0.820 21 S CB 1.375 64.589 63.200 0.024 0.000 1.137 21 S HN 0.484 nan 8.310 nan 0.000 0.470 22 I N 1.313 121.911 120.570 0.047 0.000 2.433 22 I HA 0.356 4.526 4.170 0.000 0.000 0.292 22 I C -0.199 175.942 176.117 0.039 0.000 1.001 22 I CA -0.752 60.587 61.300 0.066 0.000 1.119 22 I CB 2.073 40.090 38.000 0.027 0.000 1.289 22 I HN 0.615 nan 8.210 nan 0.000 0.438 23 T N 3.752 118.333 114.554 0.044 0.000 2.829 23 T HA 0.049 4.399 4.350 0.000 0.000 0.293 23 T C 0.217 174.929 174.700 0.020 0.000 0.970 23 T CA 0.448 62.564 62.100 0.028 0.000 1.168 23 T CB -0.201 68.683 68.868 0.027 0.000 0.911 23 T HN 0.849 nan 8.240 nan 0.000 0.535 24 T N 5.138 119.700 114.554 0.013 0.000 2.851 24 T HA -0.078 4.272 4.350 0.000 0.000 0.470 24 T C -1.694 173.003 174.700 -0.004 0.000 0.782 24 T CA -0.103 62.001 62.100 0.006 0.000 2.467 24 T CB -0.558 68.316 68.868 0.009 0.000 1.668 24 T HN 0.505 nan 8.240 nan 0.000 0.572 25 P HA 0.105 nan 4.420 nan 0.000 0.237 25 P C 0.309 177.588 177.300 -0.034 0.000 1.178 25 P CA 0.916 64.002 63.100 -0.024 0.000 0.766 25 P CB 0.540 32.228 31.700 -0.020 0.000 0.876 26 E N -0.454 119.730 120.200 -0.026 0.000 2.314 26 E HA 0.437 4.787 4.350 0.000 0.000 0.272 26 E C -1.042 175.533 176.600 -0.042 0.000 0.884 26 E CA -0.623 55.751 56.400 -0.043 0.000 0.753 26 E CB 2.088 31.787 29.700 -0.002 0.000 1.213 26 E HN -0.167 nan 8.360 nan 0.000 0.432 27 E N 1.982 122.123 120.200 -0.097 0.000 2.423 27 E HA 0.395 4.745 4.350 0.000 0.000 0.280 27 E C -1.456 175.096 176.600 -0.079 0.000 1.030 27 E CA -0.882 55.483 56.400 -0.059 0.000 0.812 27 E CB 1.887 31.560 29.700 -0.046 0.000 1.313 27 E HN 0.509 nan 8.360 nan 0.000 0.456 28 M N 0.438 120.047 119.600 0.016 0.000 2.457 28 M HA 0.657 5.137 4.480 0.000 0.000 0.300 28 M C -1.526 174.799 176.300 0.042 0.000 1.141 28 M CA -0.456 54.886 55.300 0.069 0.000 0.901 28 M CB 1.786 34.480 32.600 0.157 0.000 1.687 28 M HN 0.335 nan 8.290 nan 0.000 0.449 29 I N 1.694 122.289 120.570 0.043 0.000 2.534 29 I HA 0.395 4.565 4.170 0.000 0.000 0.288 29 I C -1.044 175.090 176.117 0.028 0.000 1.077 29 I CA -0.550 60.763 61.300 0.021 0.000 1.051 29 I CB 2.355 40.347 38.000 -0.013 0.000 1.234 29 I HN 0.824 nan 8.210 nan 0.000 0.425 30 E N 6.451 126.665 120.200 0.024 0.000 2.133 30 E HA 0.513 4.863 4.350 0.000 0.000 0.274 30 E C -0.975 175.633 176.600 0.014 0.000 0.930 30 E CA -0.901 55.513 56.400 0.024 0.000 0.770 30 E CB 1.948 31.663 29.700 0.025 0.000 1.104 30 E HN 0.234 nan 8.360 nan 0.000 0.403 31 K N 1.134 121.541 120.400 0.012 0.000 2.508 31 K HA 0.619 4.939 4.320 0.000 0.000 0.260 31 K C -1.005 175.600 176.600 0.009 0.000 0.949 31 K CA -0.865 55.425 56.287 0.004 0.000 0.834 31 K CB 2.331 34.826 32.500 -0.009 0.000 1.365 31 K HN 0.547 nan 8.250 nan 0.000 0.437 32 A N 1.674 124.498 122.820 0.006 0.000 2.269 32 A HA 0.447 4.767 4.320 0.000 0.000 0.319 32 A C -0.224 177.365 177.584 0.008 0.000 1.110 32 A CA -0.476 51.566 52.037 0.009 0.000 0.847 32 A CB 0.368 19.372 19.000 0.008 0.000 1.161 32 A HN 0.601 nan 8.150 nan 0.000 0.497 33 K N -0.263 120.144 120.400 0.012 0.000 2.561 33 K HA 0.237 4.557 4.320 0.000 0.000 0.280 33 K C 1.329 177.934 176.600 0.009 0.000 0.975 33 K CA 1.556 57.850 56.287 0.013 0.000 1.024 33 K CB 0.073 32.582 32.500 0.014 0.000 0.883 33 K HN 1.386 nan 8.250 nan 0.000 0.496 34 G N 2.266 111.071 108.800 0.009 0.000 2.417 34 G HA2 -0.309 3.651 3.960 0.000 0.000 0.233 34 G HA3 -0.309 3.651 3.960 0.000 0.000 0.233 34 G C 0.021 174.923 174.900 0.003 0.000 1.103 34 G CA 0.135 45.239 45.100 0.007 0.000 0.647 34 G HN 0.662 nan 8.290 nan 0.000 0.512 35 E N 1.583 121.783 120.200 -0.001 0.000 2.425 35 E HA 0.426 4.776 4.350 0.000 0.000 0.258 35 E C 0.874 177.466 176.600 -0.014 0.000 1.151 35 E CA 0.700 57.096 56.400 -0.006 0.000 0.958 35 E CB 0.381 30.077 29.700 -0.007 0.000 0.968 35 E HN 0.530 nan 8.360 nan 0.000 0.451 36 T N -1.694 112.849 114.554 -0.019 0.000 2.875 36 T HA 0.610 4.960 4.350 0.000 0.000 0.284 36 T C -0.426 174.246 174.700 -0.046 0.000 0.995 36 T CA -1.018 61.060 62.100 -0.036 0.000 1.060 36 T CB 1.468 70.319 68.868 -0.028 0.000 0.967 36 T HN 0.437 nan 8.240 nan 0.000 0.476 37 A N 3.159 125.927 122.820 -0.086 0.000 2.271 37 A HA 0.566 4.886 4.320 0.000 0.000 0.317 37 A C -0.998 176.526 177.584 -0.101 0.000 1.245 37 A CA -0.845 51.135 52.037 -0.095 0.000 0.857 37 A CB 0.376 19.282 19.000 -0.156 0.000 1.175 37 A HN 0.924 nan 8.150 nan 0.000 0.512 38 Y N 3.828 124.027 120.300 -0.169 0.000 2.383 38 Y HA 0.545 5.095 4.550 0.000 0.000 0.344 38 Y C -0.769 175.034 175.900 -0.162 0.000 0.986 38 Y CA -0.829 57.169 58.100 -0.169 0.000 1.175 38 Y CB 0.692 39.088 38.460 -0.106 0.000 1.152 38 Y HN 0.517 nan 8.280 nan 0.000 0.511 39 L N 9.986 130.834 121.223 -0.625 0.000 2.313 39 L HA 0.422 4.762 4.340 0.000 0.000 0.273 39 L C -2.462 174.119 176.870 -0.481 0.000 1.028 39 L CA -2.146 52.395 54.840 -0.498 0.000 0.871 39 L CB 0.969 42.723 42.059 -0.508 0.000 1.242 39 L HN 0.523 nan 8.230 nan 0.000 0.434 40 P HA 0.043 nan 4.420 nan 0.000 0.271 40 P C -0.332 177.012 177.300 0.074 0.000 1.216 40 P CA -0.293 62.643 63.100 -0.274 0.000 0.776 40 P CB 0.995 32.606 31.700 -0.149 0.000 0.881 41 c N 3.785 122.481 118.600 0.159 0.000 3.421 41 c HA 0.296 4.866 4.570 0.000 0.000 0.194 41 c C -0.242 173.982 174.090 0.224 0.000 1.418 41 c CA -0.593 55.852 56.329 0.193 0.000 1.226 41 c CB -1.384 41.261 42.510 0.226 0.000 1.875 41 c HN 0.468 nan 8.230 nan 0.000 0.561 42 K N 2.233 122.710 120.400 0.128 0.000 2.297 42 K HA 0.615 4.935 4.320 0.000 0.000 0.286 42 K C -0.329 176.329 176.600 0.097 0.000 1.053 42 K CA 0.236 56.554 56.287 0.051 0.000 0.940 42 K CB 0.484 32.989 32.500 0.009 0.000 1.019 42 K HN 0.589 nan 8.250 nan 0.000 0.475 43 F N -1.400 118.545 119.950 -0.008 0.000 2.603 43 F HA 0.611 5.138 4.527 0.000 0.000 0.317 43 F C -0.516 175.274 175.800 -0.016 0.000 1.066 43 F CA -1.046 56.941 58.000 -0.020 0.000 0.941 43 F CB 1.410 40.389 39.000 -0.035 0.000 1.291 43 F HN 0.165 nan 8.300 nan 0.000 0.472 44 T N 3.482 118.145 114.554 0.183 0.000 2.824 44 T HA 0.629 4.979 4.350 0.000 0.000 0.280 44 T C -0.143 174.669 174.700 0.187 0.000 0.995 44 T CA -0.548 61.611 62.100 0.099 0.000 1.009 44 T CB 1.351 70.251 68.868 0.053 0.000 0.955 44 T HN 0.541 nan 8.240 nan 0.000 0.452 45 L N 1.389 122.699 121.223 0.144 0.000 2.416 45 L HA 0.691 5.031 4.340 0.000 0.000 0.263 45 L C 0.538 177.449 176.870 0.068 0.000 1.065 45 L CA -0.794 54.124 54.840 0.131 0.000 0.798 45 L CB 1.295 43.434 42.059 0.134 0.000 1.267 45 L HN 0.554 nan 8.230 nan 0.000 0.467 46 S N -0.603 115.128 115.700 0.052 0.000 2.599 46 S HA 0.418 4.888 4.470 0.000 0.000 0.294 46 S C -1.898 172.718 174.600 0.028 0.000 1.094 46 S CA -0.954 57.265 58.200 0.032 0.000 0.931 46 S CB 2.124 65.338 63.200 0.024 0.000 1.093 46 S HN 0.445 nan 8.310 nan 0.000 0.488 47 P HA -0.157 nan 4.420 nan 0.000 0.218 47 P C 0.930 178.239 177.300 0.016 0.000 1.149 47 P CA 1.103 64.213 63.100 0.018 0.000 0.817 47 P CB -0.083 31.625 31.700 0.013 0.000 0.785 48 E N 0.213 120.421 120.200 0.014 0.000 2.267 48 E HA -0.153 4.197 4.350 0.000 0.000 0.197 48 E C 0.061 176.668 176.600 0.012 0.000 0.998 48 E CA 0.737 57.143 56.400 0.011 0.000 0.830 48 E CB -0.941 28.764 29.700 0.008 0.000 0.751 48 E HN 0.201 nan 8.360 nan 0.000 0.491 49 D N 1.646 122.057 120.400 0.017 0.000 2.551 49 D HA 0.043 4.683 4.640 0.000 0.000 0.223 49 D C 0.035 176.347 176.300 0.021 0.000 1.144 49 D CA 0.245 54.256 54.000 0.018 0.000 1.025 49 D CB 0.748 41.564 40.800 0.026 0.000 1.085 49 D HN 0.312 nan 8.370 nan 0.000 0.506 50 Q N 0.043 119.852 119.800 0.015 0.000 2.282 50 Q HA 0.189 4.529 4.340 0.000 0.000 0.206 50 Q C 1.301 177.310 176.000 0.016 0.000 0.878 50 Q CA -0.305 55.509 55.803 0.017 0.000 0.944 50 Q CB 0.998 29.744 28.738 0.013 0.000 1.100 50 Q HN 0.320 nan 8.270 nan 0.000 0.509 51 G N 2.272 111.080 108.800 0.012 0.000 2.570 51 G HA2 0.216 4.176 3.960 0.000 0.000 0.276 51 G HA3 0.216 4.176 3.960 0.000 0.000 0.276 51 G C -2.368 172.544 174.900 0.019 0.000 1.346 51 G CA -0.807 44.299 45.100 0.010 0.000 1.034 51 G HN -0.011 nan 8.290 nan 0.000 0.512 52 P HA 0.248 nan 4.420 nan 0.000 0.281 52 P C -0.623 176.701 177.300 0.039 0.000 1.249 52 P CA -0.720 62.399 63.100 0.031 0.000 0.810 52 P CB 1.494 33.207 31.700 0.023 0.000 1.008 53 L N 2.631 123.899 121.223 0.075 0.000 2.416 53 L HA 0.292 4.632 4.340 0.000 0.000 0.272 53 L C 0.058 176.997 176.870 0.115 0.000 1.161 53 L CA 1.062 55.959 54.840 0.096 0.000 0.845 53 L CB -0.673 41.500 42.059 0.190 0.000 1.119 53 L HN 0.348 nan 8.230 nan 0.000 0.464 54 D N 4.689 125.124 120.400 0.059 0.000 2.527 54 D HA 0.247 4.887 4.640 0.000 0.000 0.242 54 D C -1.102 175.210 176.300 0.020 0.000 1.285 54 D CA -0.285 53.750 54.000 0.059 0.000 0.886 54 D CB 0.306 41.112 40.800 0.011 0.000 1.402 54 D HN 0.215 nan 8.370 nan 0.000 0.528 55 I N 2.304 122.935 120.570 0.102 0.000 2.437 55 I HA 0.418 4.588 4.170 0.000 0.000 0.298 55 I C 0.533 176.736 176.117 0.145 0.000 0.984 55 I CA -0.608 60.724 61.300 0.053 0.000 1.214 55 I CB 1.552 39.615 38.000 0.105 0.000 1.365 55 I HN 0.378 nan 8.210 nan 0.000 0.469 56 E N 4.204 124.425 120.200 0.035 0.000 2.331 56 E HA 0.431 4.781 4.350 0.000 0.000 0.275 56 E C -2.181 174.411 176.600 -0.014 0.000 0.895 56 E CA -0.838 55.624 56.400 0.104 0.000 0.753 56 E CB 1.435 31.162 29.700 0.045 0.000 1.216 56 E HN 0.365 nan 8.360 nan 0.000 0.434 57 W N 2.566 123.906 121.300 0.067 0.000 2.496 57 W HA 0.542 5.202 4.660 -0.000 0.000 0.327 57 W C -0.521 175.991 176.519 -0.010 0.000 1.086 57 W CA -0.410 56.948 57.345 0.022 0.000 1.222 57 W CB 1.266 30.723 29.460 -0.005 0.000 1.304 57 W HN 0.421 nan 8.180 nan 0.000 0.547 58 L N 3.601 124.938 121.223 0.189 0.000 2.283 58 L HA 0.685 5.025 4.340 0.000 0.000 0.259 58 L C -1.097 175.754 176.870 -0.031 0.000 1.027 58 L CA -1.372 53.491 54.840 0.038 0.000 0.828 58 L CB 1.562 43.607 42.059 -0.023 0.000 1.380 58 L HN 0.173 nan 8.230 nan 0.000 0.425 59 I N -0.281 120.167 120.570 -0.203 0.000 2.534 59 I HA 0.417 4.587 4.170 0.000 0.000 0.288 59 I C -0.945 174.995 176.117 -0.294 0.000 1.077 59 I CA -0.245 60.803 61.300 -0.421 0.000 1.051 59 I CB 2.079 39.650 38.000 -0.714 0.000 1.234 59 I HN 0.404 nan 8.210 nan 0.000 0.425 60 S N 9.438 124.986 115.700 -0.253 0.000 2.695 60 S HA 0.456 4.926 4.470 0.000 0.000 0.275 60 S C -2.547 171.961 174.600 -0.152 0.000 1.203 60 S CA -1.046 57.067 58.200 -0.146 0.000 1.061 60 S CB 0.178 63.333 63.200 -0.075 0.000 1.152 60 S HN 0.492 nan 8.310 nan 0.000 0.495 61 P HA 0.205 nan 4.420 nan 0.000 0.275 61 P C 0.248 177.528 177.300 -0.034 0.000 1.227 61 P CA -0.290 62.759 63.100 -0.086 0.000 0.781 61 P CB 1.026 32.713 31.700 -0.022 0.000 0.906 62 A N 2.387 125.197 122.820 -0.018 0.000 2.167 62 A HA -0.125 4.195 4.320 0.000 0.000 0.214 62 A C 1.925 179.514 177.584 0.008 0.000 1.151 62 A CA 0.901 52.936 52.037 -0.004 0.000 0.735 62 A CB -1.008 17.993 19.000 0.001 0.000 0.802 62 A HN 0.534 nan 8.150 nan 0.000 0.467 63 D N 0.581 120.992 120.400 0.018 0.000 2.108 63 D HA -0.114 4.526 4.640 0.000 0.000 0.190 63 D C 0.199 176.514 176.300 0.025 0.000 0.995 63 D CA 1.078 55.095 54.000 0.029 0.000 0.834 63 D CB -0.002 40.828 40.800 0.050 0.000 0.967 63 D HN 0.429 nan 8.370 nan 0.000 0.446 64 N N -0.254 118.462 118.700 0.028 0.000 2.671 64 N HA 0.114 4.854 4.740 0.000 0.000 0.303 64 N C 1.032 176.551 175.510 0.014 0.000 1.277 64 N CA -0.489 52.575 53.050 0.024 0.000 0.933 64 N CB 0.357 38.865 38.487 0.035 0.000 1.190 64 N HN 0.054 nan 8.380 nan 0.000 0.600 65 Q N 0.300 120.107 119.800 0.012 0.000 2.119 65 Q HA -0.009 4.331 4.340 0.000 0.000 0.201 65 Q C -0.341 175.664 176.000 0.008 0.000 0.972 65 Q CA 1.011 56.818 55.803 0.007 0.000 0.847 65 Q CB -0.005 28.736 28.738 0.006 0.000 0.903 65 Q HN 0.358 nan 8.270 nan 0.000 0.433 66 K N 1.276 121.687 120.400 0.018 0.000 2.543 66 K HA -0.032 4.288 4.320 0.000 0.000 0.279 66 K C -0.732 175.872 176.600 0.007 0.000 1.001 66 K CA 0.280 56.581 56.287 0.023 0.000 1.088 66 K CB 0.464 32.996 32.500 0.053 0.000 0.863 66 K HN -0.092 nan 8.250 nan 0.000 0.488 67 V N 3.718 123.631 119.914 -0.001 0.000 2.588 67 V HA 0.079 4.199 4.120 0.000 0.000 0.304 67 V C -0.754 175.326 176.094 -0.023 0.000 1.042 67 V CA -0.734 61.555 62.300 -0.019 0.000 0.877 67 V CB 1.744 33.557 31.823 -0.016 0.000 0.996 67 V HN 0.890 nan 8.190 nan 0.000 0.425 68 D N 2.925 123.297 120.400 -0.047 0.000 2.778 68 D HA -0.114 4.526 4.640 0.000 0.000 0.246 68 D C -0.059 176.220 176.300 -0.035 0.000 1.107 68 D CA 0.621 54.591 54.000 -0.049 0.000 0.732 68 D CB -0.491 40.286 40.800 -0.037 0.000 1.055 68 D HN 0.541 nan 8.370 nan 0.000 0.429 69 Q N -0.069 119.706 119.800 -0.042 0.000 2.278 69 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 69 Q C 0.874 176.861 176.000 -0.021 0.000 0.928 69 Q CA -0.793 55.019 55.803 0.014 0.000 0.932 69 Q CB 1.381 30.208 28.738 0.148 0.000 1.221 69 Q HN 0.287 nan 8.270 nan 0.000 0.434 70 V N 1.603 121.516 119.914 -0.002 0.000 2.843 70 V HA -0.039 4.081 4.120 0.000 0.000 0.305 70 V C 1.274 177.423 176.094 0.092 0.000 1.120 70 V CA 0.564 62.859 62.300 -0.009 0.000 1.254 70 V CB -0.456 31.259 31.823 -0.180 0.000 0.901 70 V HN 0.921 nan 8.190 nan 0.000 0.503 71 I N 1.252 121.897 120.570 0.125 0.000 4.033 71 I HA 0.570 4.740 4.170 0.000 0.000 0.296 71 I C 0.549 176.822 176.117 0.261 0.000 1.210 71 I CA 0.326 61.737 61.300 0.185 0.000 1.341 71 I CB 0.872 38.910 38.000 0.062 0.000 1.369 71 I HN 0.583 nan 8.210 nan 0.000 0.453 72 I N 1.363 122.084 120.570 0.252 0.000 2.913 72 I HA 0.496 4.666 4.170 0.000 0.000 0.302 72 I C -1.950 174.411 176.117 0.407 0.000 1.246 72 I CA -0.802 60.675 61.300 0.294 0.000 1.010 72 I CB 2.987 40.994 38.000 0.011 0.000 1.259 72 I HN 0.097 nan 8.210 nan 0.000 0.434 73 L N 5.533 127.083 121.223 0.545 0.000 2.333 73 L HA 0.542 4.882 4.340 0.000 0.000 0.263 73 L C -1.912 175.386 176.870 0.713 0.000 1.014 73 L CA -0.886 54.286 54.840 0.553 0.000 0.820 73 L CB 2.511 44.863 42.059 0.487 0.000 1.352 73 L HN 0.602 nan 8.230 nan 0.000 0.421 74 Y N 2.110 122.648 120.300 0.395 0.000 2.301 74 Y HA 0.478 5.028 4.550 -0.000 0.000 0.325 74 Y C -0.754 175.252 175.900 0.177 0.000 1.103 74 Y CA -0.418 57.825 58.100 0.238 0.000 1.182 74 Y CB 1.608 40.068 38.460 -0.000 0.000 1.139 74 Y HN 0.514 nan 8.280 nan 0.000 0.443 75 S N 2.817 118.480 115.700 -0.061 0.000 2.579 75 S HA 0.647 5.117 4.470 0.000 0.000 0.272 75 S C 0.220 174.736 174.600 -0.138 0.000 1.141 75 S CA -0.449 57.707 58.200 -0.074 0.000 0.843 75 S CB 1.375 64.608 63.200 0.056 0.000 1.122 75 S HN 1.858 nan 8.310 nan 0.000 0.468 76 G N 1.372 110.105 108.800 -0.112 0.000 2.356 76 G HA2 -0.165 3.795 3.960 0.000 0.000 0.296 76 G HA3 -0.165 3.795 3.960 0.000 0.000 0.296 76 G C -0.104 174.683 174.900 -0.188 0.000 1.022 76 G CA 0.435 45.483 45.100 -0.086 0.000 0.961 76 G HN 1.530 nan 8.290 nan 0.000 0.510 77 D N -1.640 118.534 120.400 -0.377 0.000 2.697 77 D HA -0.154 4.486 4.640 0.000 0.000 0.235 77 D C 0.394 176.464 176.300 -0.384 0.000 1.167 77 D CA 2.204 55.967 54.000 -0.394 0.000 0.656 77 D CB -0.542 40.217 40.800 -0.069 0.000 1.025 77 D HN 1.003 nan 8.370 nan 0.000 0.419 78 K N 0.122 120.159 120.400 -0.606 0.000 2.543 78 K HA 0.519 4.839 4.320 0.000 0.000 0.255 78 K C -1.157 175.173 176.600 -0.449 0.000 0.934 78 K CA -0.682 55.358 56.287 -0.412 0.000 0.810 78 K CB 1.341 33.644 32.500 -0.329 0.000 1.315 78 K HN 0.019 nan 8.250 nan 0.000 0.433 79 I N 4.408 124.800 120.570 -0.297 0.000 2.315 79 I HA 0.297 4.467 4.170 0.000 0.000 0.291 79 I C -0.968 175.012 176.117 -0.228 0.000 1.006 79 I CA -0.751 60.547 61.300 -0.005 0.000 1.265 79 I CB 0.664 38.805 38.000 0.236 0.000 1.387 79 I HN 0.486 nan 8.210 nan 0.000 0.475 80 Y N 4.417 124.877 120.300 0.268 0.000 2.328 80 Y HA 0.258 4.808 4.550 0.000 0.000 0.336 80 Y C 0.383 176.455 175.900 0.287 0.000 0.960 80 Y CA -0.817 57.419 58.100 0.227 0.000 1.134 80 Y CB 1.165 39.804 38.460 0.298 0.000 1.166 80 Y HN 0.613 nan 8.280 nan 0.000 0.464 81 D N -1.131 119.412 120.400 0.239 0.000 2.502 81 D HA 0.000 4.640 4.640 0.000 0.000 0.232 81 D C 0.586 176.946 176.300 0.101 0.000 1.137 81 D CA 0.153 54.277 54.000 0.207 0.000 0.827 81 D CB -0.055 40.833 40.800 0.146 0.000 1.141 81 D HN 0.392 nan 8.370 nan 0.000 0.517 82 D N -0.269 120.074 120.400 -0.096 0.000 2.371 82 D HA -0.040 4.600 4.640 0.000 0.000 0.234 82 D C 0.628 176.880 176.300 -0.080 0.000 1.049 82 D CA 0.358 54.288 54.000 -0.116 0.000 0.907 82 D CB -0.152 40.539 40.800 -0.180 0.000 0.891 82 D HN 0.253 nan 8.370 nan 0.000 0.531 83 Y N -1.135 119.248 120.300 0.138 0.000 2.395 83 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 83 Y C 0.481 176.485 175.900 0.175 0.000 1.123 83 Y CA 0.475 58.659 58.100 0.140 0.000 1.227 83 Y CB -0.057 38.493 38.460 0.151 0.000 1.012 83 Y HN -0.070 nan 8.280 nan 0.000 0.552 84 Y N 1.718 122.132 120.300 0.189 0.000 2.334 84 Y HA 0.329 4.879 4.550 -0.000 0.000 0.336 84 Y C -1.851 174.096 175.900 0.077 0.000 0.960 84 Y CA -3.782 54.390 58.100 0.120 0.000 1.164 84 Y CB 1.310 39.835 38.460 0.109 0.000 1.155 84 Y HN -0.118 nan 8.280 nan 0.000 0.478 85 P HA -0.218 nan 4.420 nan 0.000 0.213 85 P C 1.048 178.276 177.300 -0.119 0.000 1.176 85 P CA 1.960 64.949 63.100 -0.185 0.000 0.919 85 P CB 0.468 32.019 31.700 -0.249 0.000 0.791 86 D N -0.940 119.330 120.400 -0.216 0.000 2.221 86 D HA -0.105 4.535 4.640 0.000 0.000 0.204 86 D C 1.572 177.953 176.300 0.136 0.000 0.982 86 D CA 1.031 55.031 54.000 -0.001 0.000 0.857 86 D CB -0.336 40.508 40.800 0.073 0.000 0.934 86 D HN 0.255 nan 8.370 nan 0.000 0.475 87 L N 0.145 121.521 121.223 0.254 0.000 2.700 87 L HA 0.111 4.451 4.340 0.000 0.000 0.234 87 L C 0.944 177.899 176.870 0.142 0.000 1.156 87 L CA -0.315 54.656 54.840 0.219 0.000 0.946 87 L CB 0.117 42.345 42.059 0.281 0.000 1.216 87 L HN -0.199 nan 8.230 nan 0.000 0.493 88 K N 1.159 121.621 120.400 0.103 0.000 2.484 88 K HA 0.105 4.425 4.320 0.000 0.000 0.280 88 K C 1.242 177.873 176.600 0.053 0.000 1.013 88 K CA 0.990 57.318 56.287 0.068 0.000 1.029 88 K CB 0.344 32.865 32.500 0.034 0.000 0.902 88 K HN 0.221 nan 8.250 nan 0.000 0.481 89 G N 3.877 112.704 108.800 0.045 0.000 2.168 89 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 89 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 89 G C 0.547 175.474 174.900 0.044 0.000 0.977 89 G CA 0.721 45.836 45.100 0.025 0.000 0.659 89 G HN 0.785 nan 8.290 nan 0.000 0.533 90 R N -1.178 119.372 120.500 0.084 0.000 2.509 90 R HA 0.381 4.721 4.340 0.000 0.000 0.297 90 R C -0.041 176.341 176.300 0.136 0.000 0.951 90 R CA 0.207 56.373 56.100 0.110 0.000 1.103 90 R CB 1.438 31.781 30.300 0.072 0.000 1.283 90 R HN 0.295 nan 8.270 nan 0.000 0.534 91 V N 1.885 121.881 119.914 0.136 0.000 2.540 91 V HA 0.398 4.518 4.120 0.000 0.000 0.302 91 V C -0.716 175.433 176.094 0.091 0.000 1.035 91 V CA -0.945 61.354 62.300 -0.002 0.000 0.873 91 V CB 1.461 33.238 31.823 -0.076 0.000 0.992 91 V HN 0.413 nan 8.190 nan 0.000 0.428 92 H N 1.553 120.500 119.070 -0.206 0.000 3.042 92 H HA 0.669 5.225 4.556 0.000 0.000 0.346 92 H C -1.626 173.575 175.328 -0.211 0.000 1.294 92 H CA -1.010 54.942 56.048 -0.160 0.000 1.141 92 H CB 0.927 30.673 29.762 -0.026 0.000 1.872 92 H HN 0.329 nan 8.280 nan 0.000 0.541 93 F N 1.360 121.353 119.950 0.072 0.000 2.443 93 F HA 0.163 4.690 4.527 0.000 0.000 0.353 93 F C 1.881 177.711 175.800 0.050 0.000 1.101 93 F CA 0.499 58.518 58.000 0.031 0.000 1.226 93 F CB 1.649 40.703 39.000 0.090 0.000 1.140 93 F HN 0.870 nan 8.300 nan 0.000 0.557 94 T N -1.980 112.716 114.554 0.236 0.000 2.937 94 T HA -0.023 4.327 4.350 0.000 0.000 0.260 94 T C 1.067 175.865 174.700 0.163 0.000 1.051 94 T CA 0.413 62.620 62.100 0.178 0.000 1.141 94 T CB -0.168 68.830 68.868 0.216 0.000 0.879 94 T HN 0.396 nan 8.240 nan 0.000 0.459 95 S N 2.451 118.250 115.700 0.164 0.000 2.565 95 S HA 0.251 4.721 4.470 0.000 0.000 0.274 95 S C 1.319 175.954 174.600 0.059 0.000 1.309 95 S CA -0.557 57.695 58.200 0.087 0.000 1.043 95 S CB 0.548 63.778 63.200 0.051 0.000 0.939 95 S HN 0.604 nan 8.310 nan 0.000 0.504 96 N N 2.964 121.687 118.700 0.038 0.000 2.424 96 N HA 0.018 4.758 4.740 0.000 0.000 0.178 96 N C -0.564 174.953 175.510 0.012 0.000 1.060 96 N CA 0.380 53.448 53.050 0.031 0.000 0.901 96 N CB 0.045 38.548 38.487 0.028 0.000 0.979 96 N HN 0.470 nan 8.380 nan 0.000 0.451 97 D N 0.317 120.712 120.400 -0.008 0.000 2.420 97 D HA 0.167 4.807 4.640 0.000 0.000 0.255 97 D C 0.437 176.696 176.300 -0.068 0.000 1.185 97 D CA -0.411 53.574 54.000 -0.026 0.000 0.904 97 D CB 1.196 41.984 40.800 -0.020 0.000 1.102 97 D HN 0.054 nan 8.370 nan 0.000 0.534 98 L N 3.891 125.040 121.223 -0.123 0.000 2.131 98 L HA -0.061 4.279 4.340 0.000 0.000 0.206 98 L C 2.115 178.887 176.870 -0.165 0.000 1.087 98 L CA 1.081 55.784 54.840 -0.228 0.000 0.767 98 L CB 0.151 41.873 42.059 -0.562 0.000 0.917 98 L HN 0.165 nan 8.230 nan 0.000 0.441 99 K N -1.114 119.229 120.400 -0.096 0.000 2.442 99 K HA -0.003 4.317 4.320 0.000 0.000 0.198 99 K C 1.525 178.117 176.600 -0.014 0.000 1.042 99 K CA 1.415 57.715 56.287 0.021 0.000 0.958 99 K CB -0.342 32.209 32.500 0.084 0.000 0.766 99 K HN 0.104 nan 8.250 nan 0.000 0.474 100 S N 0.090 115.738 115.700 -0.086 0.000 2.419 100 S HA 0.023 4.493 4.470 0.000 0.000 0.233 100 S C 1.424 175.841 174.600 -0.305 0.000 1.016 100 S CA 1.089 59.207 58.200 -0.137 0.000 0.974 100 S CB -0.285 62.845 63.200 -0.117 0.000 0.786 100 S HN 0.780 nan 8.310 nan 0.000 0.492 101 G N 0.762 109.220 108.800 -0.569 0.000 2.234 101 G HA2 -0.112 3.848 3.960 0.000 0.000 0.153 101 G HA3 -0.112 3.848 3.960 0.000 0.000 0.153 101 G C -0.571 173.660 174.900 -1.114 0.000 1.013 101 G CA -0.120 44.125 45.100 -1.424 0.000 0.712 101 G HN 0.405 nan 8.290 nan 0.000 0.491 102 D N 0.843 120.982 120.400 -0.435 0.000 2.461 102 D HA 0.677 5.317 4.640 0.000 0.000 0.240 102 D C 0.656 177.012 176.300 0.092 0.000 1.094 102 D CA 0.170 54.109 54.000 -0.101 0.000 0.868 102 D CB 0.881 41.659 40.800 -0.037 0.000 1.062 102 D HN 0.436 nan 8.370 nan 0.000 0.530 103 A N 2.826 125.828 122.820 0.304 0.000 2.708 103 A HA 0.311 4.631 4.320 0.000 0.000 0.293 103 A C 0.442 178.407 177.584 0.636 0.000 1.303 103 A CA -0.458 51.836 52.037 0.428 0.000 0.949 103 A CB -0.052 19.212 19.000 0.440 0.000 1.121 103 A HN 0.364 nan 8.150 nan 0.000 0.542 104 S N 0.870 116.810 115.700 0.400 0.000 2.564 104 S HA 0.482 4.952 4.470 0.000 0.000 0.278 104 S C 0.246 174.919 174.600 0.121 0.000 1.333 104 S CA -0.083 58.256 58.200 0.231 0.000 1.048 104 S CB 0.459 63.668 63.200 0.015 0.000 0.900 104 S HN 0.611 nan 8.310 nan 0.000 0.505 105 I N 0.481 120.849 120.570 -0.336 0.000 2.797 105 I HA 0.648 4.818 4.170 0.000 0.000 0.307 105 I C -0.492 175.305 176.117 -0.534 0.000 1.033 105 I CA -1.060 59.892 61.300 -0.580 0.000 1.071 105 I CB 1.945 39.247 38.000 -1.163 0.000 1.255 105 I HN 0.702 nan 8.210 nan 0.000 0.445 106 N N 2.910 121.324 118.700 -0.476 0.000 2.272 106 N HA 0.616 5.356 4.740 0.000 0.000 0.305 106 N C -1.603 173.610 175.510 -0.495 0.000 1.103 106 N CA -0.863 51.938 53.050 -0.414 0.000 0.791 106 N CB 2.792 41.160 38.487 -0.200 0.000 1.356 106 N HN 0.465 nan 8.380 nan 0.000 0.486 107 V N 1.336 121.031 119.914 -0.365 0.000 2.326 107 V HA 0.253 4.373 4.120 0.000 0.000 0.281 107 V C 0.585 176.596 176.094 -0.139 0.000 1.015 107 V CA -0.618 61.527 62.300 -0.258 0.000 0.823 107 V CB 0.557 32.209 31.823 -0.285 0.000 1.009 107 V HN 0.899 nan 8.190 nan 0.000 0.436 108 T N 1.210 115.729 114.554 -0.057 0.000 2.899 108 T HA 0.415 4.765 4.350 0.000 0.000 0.284 108 T C 0.562 175.269 174.700 0.012 0.000 1.004 108 T CA -0.171 61.929 62.100 0.001 0.000 1.043 108 T CB 0.737 69.659 68.868 0.090 0.000 1.013 108 T HN 0.794 nan 8.240 nan 0.000 0.518 109 N N 0.180 118.886 118.700 0.011 0.000 2.756 109 N HA -0.145 4.595 4.740 0.000 0.000 0.248 109 N C -0.440 175.079 175.510 0.015 0.000 1.062 109 N CA 0.243 53.303 53.050 0.015 0.000 0.696 109 N CB -1.889 36.613 38.487 0.024 0.000 0.946 109 N HN 0.768 nan 8.380 nan 0.000 0.548 110 L N -0.082 121.144 121.223 0.005 0.000 2.536 110 L HA -0.043 4.297 4.340 0.000 0.000 0.294 110 L C 1.190 178.075 176.870 0.025 0.000 1.257 110 L CA 1.112 55.958 54.840 0.010 0.000 0.850 110 L CB 0.256 42.314 42.059 -0.001 0.000 1.105 110 L HN 0.540 nan 8.230 nan 0.000 0.517 111 Q N 1.168 120.991 119.800 0.039 0.000 2.565 111 Q HA 0.345 4.685 4.340 0.000 0.000 0.294 111 Q C 0.001 176.032 176.000 0.051 0.000 1.005 111 Q CA -0.987 54.840 55.803 0.041 0.000 0.771 111 Q CB 1.159 29.921 28.738 0.040 0.000 1.486 111 Q HN 0.390 nan 8.270 nan 0.000 0.422 112 L N 0.860 122.109 121.223 0.044 0.000 2.265 112 L HA -0.145 4.195 4.340 0.000 0.000 0.215 112 L C 2.208 179.112 176.870 0.056 0.000 1.117 112 L CA 1.776 56.644 54.840 0.046 0.000 0.782 112 L CB -0.268 41.812 42.059 0.035 0.000 0.914 112 L HN 0.894 nan 8.230 nan 0.000 0.441 113 S N -2.016 113.721 115.700 0.063 0.000 2.561 113 S HA -0.090 4.380 4.470 0.000 0.000 0.225 113 S C 1.195 175.855 174.600 0.100 0.000 0.977 113 S CA 0.535 58.780 58.200 0.074 0.000 0.926 113 S CB -0.244 63.001 63.200 0.075 0.000 0.769 113 S HN 0.352 nan 8.310 nan 0.000 0.533 114 D N 1.344 121.813 120.400 0.114 0.000 2.349 114 D HA 0.235 4.875 4.640 0.000 0.000 0.224 114 D C 0.219 176.629 176.300 0.185 0.000 1.029 114 D CA 0.036 54.138 54.000 0.170 0.000 0.879 114 D CB -0.164 40.741 40.800 0.174 0.000 0.906 114 D HN 0.492 nan 8.370 nan 0.000 0.528 115 I N 1.219 121.859 120.570 0.117 0.000 2.578 115 I HA 0.267 4.437 4.170 0.000 0.000 0.286 115 I C 1.192 177.350 176.117 0.068 0.000 1.126 115 I CA 0.346 61.709 61.300 0.106 0.000 1.380 115 I CB 0.330 38.372 38.000 0.069 0.000 1.408 115 I HN -0.066 nan 8.210 nan 0.000 0.532 116 G N 3.783 112.638 108.800 0.091 0.000 2.340 116 G HA2 0.261 4.221 3.960 0.000 0.000 0.299 116 G HA3 0.261 4.221 3.960 0.000 0.000 0.299 116 G C -1.209 173.719 174.900 0.046 0.000 1.291 116 G CA -0.619 44.476 45.100 -0.008 0.000 0.841 116 G HN 0.249 nan 8.290 nan 0.000 0.500 117 T N 1.424 115.965 114.554 -0.021 0.000 2.781 117 T HA 0.503 4.853 4.350 0.000 0.000 0.305 117 T C -0.961 173.711 174.700 -0.047 0.000 1.001 117 T CA 0.131 62.291 62.100 0.100 0.000 0.950 117 T CB 0.097 69.077 68.868 0.186 0.000 0.955 117 T HN 0.306 nan 8.240 nan 0.000 0.471 118 Y N 2.429 122.763 120.300 0.055 0.000 2.316 118 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 118 Y C 0.768 176.738 175.900 0.117 0.000 1.083 118 Y CA -0.607 57.556 58.100 0.105 0.000 1.206 118 Y CB 0.986 39.530 38.460 0.141 0.000 1.195 118 Y HN 0.493 nan 8.280 nan 0.000 0.497 119 Q N 2.592 122.520 119.800 0.213 0.000 2.356 119 Q HA 0.514 4.854 4.340 0.000 0.000 0.270 119 Q C -1.704 174.133 176.000 -0.271 0.000 1.058 119 Q CA -0.802 54.992 55.803 -0.015 0.000 0.802 119 Q CB 1.799 30.507 28.738 -0.050 0.000 1.303 119 Q HN 0.856 nan 8.270 nan 0.000 0.444 120 c N 5.061 123.290 118.600 -0.617 0.000 2.258 120 c HA 0.527 5.097 4.570 0.000 0.000 0.321 120 c C -0.628 173.122 174.090 -0.565 0.000 1.168 120 c CA -0.449 55.225 56.329 -1.092 0.000 1.531 120 c CB -0.394 41.171 42.510 -1.575 0.000 2.095 120 c HN 0.818 nan 8.230 nan 0.000 0.449 121 K N 4.119 124.269 120.400 -0.417 0.000 2.172 121 K HA 0.674 4.994 4.320 0.000 0.000 0.276 121 K C -1.030 175.400 176.600 -0.284 0.000 1.013 121 K CA -0.333 55.789 56.287 -0.274 0.000 0.913 121 K CB 1.444 33.836 32.500 -0.179 0.000 1.055 121 K HN 0.566 nan 8.250 nan 0.000 0.461 122 V N 4.735 124.479 119.914 -0.283 0.000 2.447 122 V HA 0.281 4.401 4.120 0.000 0.000 0.292 122 V C -0.765 175.166 176.094 -0.271 0.000 1.021 122 V CA -0.910 61.176 62.300 -0.356 0.000 0.850 122 V CB 1.502 32.971 31.823 -0.591 0.000 1.005 122 V HN 0.705 nan 8.190 nan 0.000 0.426 123 K N 3.587 123.867 120.400 -0.200 0.000 2.207 123 K HA 0.707 5.027 4.320 0.000 0.000 0.255 123 K C -0.581 175.950 176.600 -0.115 0.000 0.941 123 K CA -0.885 55.323 56.287 -0.132 0.000 0.825 123 K CB 2.452 34.903 32.500 -0.082 0.000 1.119 123 K HN 0.489 nan 8.250 nan 0.000 0.430 124 K N 2.045 122.396 120.400 -0.082 0.000 2.896 124 K HA 0.216 4.536 4.320 0.000 0.000 0.228 124 K C -1.125 175.462 176.600 -0.021 0.000 1.151 124 K CA -0.281 55.983 56.287 -0.038 0.000 1.035 124 K CB 1.139 33.626 32.500 -0.022 0.000 1.263 124 K HN 0.852 nan 8.250 nan 0.000 0.574 125 A N 3.422 126.231 122.820 -0.018 0.000 2.616 125 A HA 0.036 4.356 4.320 0.000 0.000 0.234 125 A C -1.758 175.822 177.584 -0.007 0.000 1.024 125 A CA -0.364 51.664 52.037 -0.015 0.000 0.758 125 A CB -0.106 18.888 19.000 -0.011 0.000 0.939 125 A HN 0.529 nan 8.150 nan 0.000 0.510 126 P HA 0.089 nan 4.420 nan 0.000 0.245 126 P C 0.811 178.100 177.300 -0.019 0.000 1.212 126 P CA 0.843 63.935 63.100 -0.013 0.000 0.774 126 P CB -0.110 31.585 31.700 -0.009 0.000 0.999 127 G N 0.087 108.874 108.800 -0.020 0.000 2.441 127 G HA2 0.369 4.329 3.960 0.000 0.000 0.243 127 G HA3 0.369 4.329 3.960 0.000 0.000 0.243 127 G C -0.885 173.982 174.900 -0.054 0.000 1.281 127 G CA 0.201 45.283 45.100 -0.030 0.000 0.854 127 G HN 0.102 nan 8.290 nan 0.000 0.560 128 V N 0.868 120.746 119.914 -0.060 0.000 2.823 128 V HA 0.719 4.839 4.120 0.000 0.000 0.296 128 V C -0.215 175.831 176.094 -0.079 0.000 1.250 128 V CA 0.099 62.352 62.300 -0.080 0.000 0.939 128 V CB 1.491 33.276 31.823 -0.063 0.000 1.062 128 V HN 1.571 nan 8.190 nan 0.000 0.433 129 A N 4.731 127.486 122.820 -0.108 0.000 2.610 129 A HA 1.005 5.325 4.320 0.000 0.000 0.291 129 A C -1.264 176.241 177.584 -0.131 0.000 1.086 129 A CA -0.327 51.651 52.037 -0.097 0.000 0.677 129 A CB 2.279 21.233 19.000 -0.076 0.000 1.278 129 A HN 1.476 nan 8.150 nan 0.000 0.414 130 N N 0.019 118.650 118.700 -0.114 0.000 2.710 130 N HA 0.599 5.339 4.740 0.000 0.000 0.257 130 N C -1.268 174.167 175.510 -0.124 0.000 1.327 130 N CA -0.857 52.103 53.050 -0.149 0.000 0.861 130 N CB 1.815 40.210 38.487 -0.154 0.000 1.532 130 N HN 0.683 nan 8.380 nan 0.000 0.499 131 K N 0.648 120.950 120.400 -0.163 0.000 2.378 131 K HA 0.431 4.751 4.320 0.000 0.000 0.252 131 K C -1.311 175.219 176.600 -0.117 0.000 0.931 131 K CA -0.740 55.474 56.287 -0.122 0.000 0.794 131 K CB 1.207 33.639 32.500 -0.114 0.000 1.181 131 K HN 0.587 nan 8.250 nan 0.000 0.425 132 K N 3.950 124.297 120.400 -0.087 0.000 2.138 132 K HA 0.517 4.837 4.320 0.000 0.000 0.263 132 K C -0.649 175.842 176.600 -0.181 0.000 0.965 132 K CA -0.595 55.636 56.287 -0.093 0.000 0.868 132 K CB 1.414 33.877 32.500 -0.062 0.000 1.083 132 K HN 0.454 nan 8.250 nan 0.000 0.443 133 I N 2.511 122.987 120.570 -0.156 0.000 2.569 133 I HA 0.235 4.405 4.170 0.000 0.000 0.290 133 I C -0.944 175.069 176.117 -0.174 0.000 1.088 133 I CA -0.962 60.210 61.300 -0.214 0.000 1.047 133 I CB 1.872 39.871 38.000 -0.002 0.000 1.237 133 I HN 0.621 nan 8.210 nan 0.000 0.421 134 H N 5.100 124.236 119.070 0.110 0.000 2.488 134 H HA 0.563 5.119 4.556 0.000 0.000 0.322 134 H C -0.599 174.794 175.328 0.109 0.000 1.078 134 H CA -0.749 55.366 56.048 0.112 0.000 1.260 134 H CB 1.948 31.748 29.762 0.064 0.000 1.425 134 H HN 0.351 nan 8.280 nan 0.000 0.471 135 L N 0.000 121.371 121.223 0.247 0.000 2.949 135 L HA 0.000 4.340 4.340 0.000 0.000 0.249 135 L CA 0.000 54.930 54.840 0.150 0.000 0.813 135 L CB 0.000 42.143 42.059 0.140 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502