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 2y0s_1_N DATA FIRST_RESID 1 DATA SEQUENCE MMIPIRCFTc GSLIADKWQP FITRVNAGEN PGKVLDDLGV KRYCcRRMLL DATA SEQUENCE SHIDIISEVI HYTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 M N 0.191 119.775 119.600 -0.025 0.000 7.306 2 M HA -0.152 4.328 4.480 0.000 0.000 0.157 2 M C -0.526 175.615 176.300 -0.266 0.000 0.491 2 M CA 0.677 55.910 55.300 -0.112 0.000 1.310 2 M CB -1.261 31.277 32.600 -0.104 0.000 0.430 2 M HN 0.476 nan 8.290 nan 0.000 0.190 3 I N 1.688 121.927 120.570 -0.552 0.000 2.556 3 I HA 0.353 4.523 4.170 0.000 0.000 0.284 3 I C -1.609 174.270 176.117 -0.396 0.000 1.114 3 I CA -1.356 59.450 61.300 -0.824 0.000 1.418 3 I CB -0.366 37.226 38.000 -0.681 0.000 1.394 3 I HN 0.312 nan 8.210 nan 0.000 0.552 4 P HA 0.121 nan 4.420 nan 0.000 0.266 4 P C -0.080 177.148 177.300 -0.121 0.000 1.215 4 P CA -0.141 62.886 63.100 -0.121 0.000 0.763 4 P CB 0.717 32.429 31.700 0.020 0.000 0.806 5 I N 4.042 124.575 120.570 -0.061 0.000 2.598 5 I HA 0.071 4.241 4.170 0.000 0.000 0.284 5 I C 0.224 176.332 176.117 -0.014 0.000 1.140 5 I CA -0.025 61.251 61.300 -0.040 0.000 1.420 5 I CB -0.138 37.850 38.000 -0.019 0.000 1.387 5 I HN 0.498 nan 8.210 nan 0.000 0.553 6 R N 4.027 124.509 120.500 -0.029 0.000 1.156 6 R HA -0.155 4.185 4.340 0.000 0.000 0.422 6 R C -0.638 175.646 176.300 -0.028 0.000 1.346 6 R CA 0.282 56.373 56.100 -0.015 0.000 1.139 6 R CB -1.364 28.948 30.300 0.020 0.000 3.355 6 R HN 0.921 nan 8.270 nan 0.000 0.502 7 C N 5.503 124.761 119.300 -0.070 0.000 2.648 7 C HA 0.243 4.703 4.460 0.000 0.000 0.419 7 C C 2.056 177.072 174.990 0.043 0.000 1.352 7 C CA -0.542 58.396 59.018 -0.134 0.000 1.816 7 C CB -0.504 27.157 27.740 -0.131 0.000 2.598 7 C HN 0.585 nan 8.230 nan 0.000 0.598 8 F N 3.466 123.382 119.950 -0.057 0.000 2.161 8 F HA -0.065 4.463 4.527 0.000 0.000 0.300 8 F C 2.447 178.218 175.800 -0.047 0.000 1.089 8 F CA 1.953 59.924 58.000 -0.048 0.000 1.282 8 F CB -1.722 37.254 39.000 -0.041 0.000 1.010 8 F HN 0.648 nan 8.300 nan 0.000 0.485 9 T N 0.017 114.641 114.554 0.117 0.000 2.706 9 T HA -0.124 4.226 4.350 0.000 0.000 0.255 9 T C 2.218 176.915 174.700 -0.005 0.000 1.048 9 T CA 1.752 63.871 62.100 0.033 0.000 1.153 9 T CB -0.846 68.005 68.868 -0.027 0.000 0.865 9 T HN 0.482 nan 8.240 nan 0.000 0.414 10 c N 0.702 119.280 118.600 -0.036 0.000 2.518 10 c HA 0.598 5.168 4.570 0.000 0.000 0.279 10 c C 2.455 176.531 174.090 -0.022 0.000 1.279 10 c CA 0.416 56.718 56.329 -0.046 0.000 1.703 10 c CB -1.087 41.379 42.510 -0.074 0.000 2.072 10 c HN 0.769 nan 8.230 nan 0.000 0.487 11 G N 0.548 109.340 108.800 -0.013 0.000 2.284 11 G HA2 -0.109 3.852 3.960 0.000 0.000 0.201 11 G HA3 -0.109 3.852 3.960 0.000 0.000 0.201 11 G C 0.264 175.158 174.900 -0.011 0.000 0.998 11 G CA 0.342 45.441 45.100 -0.001 0.000 0.651 11 G HN 1.229 nan 8.290 nan 0.000 0.489 12 S N 1.025 116.710 115.700 -0.026 0.000 2.579 12 S HA 0.639 5.110 4.470 0.000 0.000 0.275 12 S C 0.562 175.143 174.600 -0.031 0.000 1.345 12 S CA -0.421 57.763 58.200 -0.027 0.000 1.031 12 S CB 1.474 64.655 63.200 -0.033 0.000 0.892 12 S HN 0.689 nan 8.310 nan 0.000 0.529 13 L N 1.697 122.906 121.223 -0.023 0.000 2.483 13 L HA 0.166 4.506 4.340 0.000 0.000 0.276 13 L C 1.125 177.974 176.870 -0.034 0.000 1.213 13 L CA 0.327 55.154 54.840 -0.022 0.000 0.843 13 L CB 0.028 42.082 42.059 -0.008 0.000 1.107 13 L HN 0.716 nan 8.230 nan 0.000 0.487 14 I N 0.443 120.987 120.570 -0.042 0.000 4.866 14 I HA 0.095 4.266 4.170 0.000 0.000 0.325 14 I C 1.988 178.099 176.117 -0.010 0.000 1.240 14 I CA 0.834 62.102 61.300 -0.054 0.000 1.355 14 I CB -0.867 37.059 38.000 -0.123 0.000 1.395 14 I HN 0.692 nan 8.210 nan 0.000 0.479 15 A N 1.981 124.789 122.820 -0.020 0.000 1.908 15 A HA -0.247 4.074 4.320 0.000 0.000 0.218 15 A C 1.863 179.505 177.584 0.097 0.000 1.181 15 A CA 2.400 54.443 52.037 0.010 0.000 0.627 15 A CB -0.738 18.251 19.000 -0.019 0.000 0.818 15 A HN 0.578 nan 8.150 nan 0.000 0.445 16 D N -0.229 120.214 120.400 0.072 0.000 2.219 16 D HA -0.143 4.497 4.640 0.000 0.000 0.205 16 D C 1.241 177.609 176.300 0.114 0.000 0.970 16 D CA 1.360 55.413 54.000 0.087 0.000 0.851 16 D CB -0.397 40.434 40.800 0.052 0.000 0.943 16 D HN 0.478 nan 8.370 nan 0.000 0.488 17 K N -1.058 119.410 120.400 0.113 0.000 2.446 17 K HA 0.101 4.421 4.320 0.000 0.000 0.203 17 K C 0.791 177.500 176.600 0.181 0.000 1.027 17 K CA -0.460 55.892 56.287 0.109 0.000 1.166 17 K CB 0.023 32.557 32.500 0.057 0.000 0.869 17 K HN 0.146 nan 8.250 nan 0.000 0.504 18 W N 1.590 122.925 121.300 0.059 0.000 2.480 18 W HA -0.074 4.586 4.660 0.000 0.000 0.299 18 W C 1.803 178.419 176.519 0.162 0.000 1.187 18 W CA 1.012 58.432 57.345 0.124 0.000 1.347 18 W CB 0.279 29.802 29.460 0.105 0.000 1.121 18 W HN 0.008 nan 8.180 nan 0.000 0.533 19 Q N 0.426 120.320 119.800 0.157 0.000 2.045 19 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 19 Q C -0.030 175.871 176.000 -0.166 0.000 0.991 19 Q CA 2.554 58.324 55.803 -0.055 0.000 0.851 19 Q CB -2.350 26.438 28.738 0.084 0.000 0.911 19 Q HN 0.307 nan 8.270 nan 0.000 0.418 20 P HA -0.161 nan 4.420 nan 0.000 0.217 20 P C 1.449 178.706 177.300 -0.072 0.000 1.150 20 P CA 1.000 64.069 63.100 -0.051 0.000 0.832 20 P CB -0.352 31.355 31.700 0.012 0.000 0.787 21 F N 2.615 122.442 119.950 -0.206 0.000 2.075 21 F HA -0.178 4.349 4.527 0.000 0.000 0.297 21 F C 2.044 177.688 175.800 -0.261 0.000 1.113 21 F CA 1.542 59.425 58.000 -0.195 0.000 1.218 21 F CB -1.049 37.865 39.000 -0.143 0.000 0.984 21 F HN -0.230 nan 8.300 nan 0.000 0.472 22 I N -1.509 118.685 120.570 -0.628 0.000 2.493 22 I HA -0.113 4.057 4.170 0.000 0.000 0.254 22 I C 1.910 177.739 176.117 -0.480 0.000 1.160 22 I CA 1.823 62.712 61.300 -0.685 0.000 1.445 22 I CB -1.743 35.792 38.000 -0.774 0.000 1.086 22 I HN 0.034 nan 8.210 nan 0.000 0.433 23 T N 0.687 115.010 114.554 -0.385 0.000 2.867 23 T HA -0.027 4.323 4.350 0.000 0.000 0.268 23 T C 1.952 176.522 174.700 -0.217 0.000 1.057 23 T CA 1.481 63.431 62.100 -0.250 0.000 1.136 23 T CB -0.257 68.501 68.868 -0.182 0.000 0.874 23 T HN 0.424 nan 8.240 nan 0.000 0.466 24 R N 0.165 120.518 120.500 -0.245 0.000 2.210 24 R HA 0.172 4.512 4.340 0.000 0.000 0.203 24 R C 2.242 178.407 176.300 -0.224 0.000 1.010 24 R CA 0.257 56.243 56.100 -0.190 0.000 1.008 24 R CB -0.097 30.121 30.300 -0.138 0.000 0.923 24 R HN 0.225 nan 8.270 nan 0.000 0.469 25 V N 1.510 121.214 119.914 -0.350 0.000 2.407 25 V HA -0.159 3.961 4.120 0.000 0.000 0.245 25 V C 1.552 177.519 176.094 -0.212 0.000 1.041 25 V CA 1.422 63.532 62.300 -0.316 0.000 1.040 25 V CB -0.335 31.197 31.823 -0.485 0.000 0.671 25 V HN 0.303 nan 8.190 nan 0.000 0.455 26 N N 0.637 119.206 118.700 -0.219 0.000 2.381 26 N HA -0.074 4.666 4.740 0.000 0.000 0.182 26 N C 1.781 177.224 175.510 -0.113 0.000 1.025 26 N CA 1.396 54.357 53.050 -0.148 0.000 0.888 26 N CB -0.196 38.204 38.487 -0.145 0.000 0.965 26 N HN 0.511 nan 8.380 nan 0.000 0.438 27 A N -0.131 122.616 122.820 -0.122 0.000 1.854 27 A HA 0.257 4.577 4.320 0.000 0.000 0.214 27 A C 1.847 179.386 177.584 -0.076 0.000 1.192 27 A CA 2.139 54.122 52.037 -0.089 0.000 0.611 27 A CB -0.402 18.546 19.000 -0.088 0.000 0.832 27 A HN 0.370 nan 8.150 nan 0.000 0.442 28 G N -1.794 106.954 108.800 -0.086 0.000 3.511 28 G HA2 -0.047 3.913 3.960 0.000 0.000 0.218 28 G HA3 -0.047 3.913 3.960 0.000 0.000 0.218 28 G C 0.133 174.993 174.900 -0.066 0.000 1.001 28 G CA 0.279 45.338 45.100 -0.068 0.000 0.877 28 G HN 0.522 nan 8.290 nan 0.000 0.450 29 E N 1.359 121.518 120.200 -0.068 0.000 2.565 29 E HA -0.010 4.340 4.350 0.000 0.000 0.268 29 E C 0.086 176.653 176.600 -0.054 0.000 1.000 29 E CA -0.138 56.230 56.400 -0.054 0.000 0.964 29 E CB 0.222 29.889 29.700 -0.054 0.000 0.955 29 E HN 0.289 nan 8.360 nan 0.000 0.459 30 N N 4.545 123.229 118.700 -0.026 0.000 2.468 30 N HA -0.014 4.727 4.740 0.000 0.000 0.265 30 N C -1.719 173.797 175.510 0.010 0.000 1.199 30 N CA -1.207 51.837 53.050 -0.009 0.000 0.928 30 N CB 1.007 39.497 38.487 0.005 0.000 1.059 30 N HN 0.355 nan 8.380 nan 0.000 0.467 31 P HA -0.097 nan 4.420 nan 0.000 0.219 31 P C 1.173 178.574 177.300 0.170 0.000 1.146 31 P CA 0.981 64.158 63.100 0.128 0.000 0.808 31 P CB 0.082 31.898 31.700 0.192 0.000 0.779 32 G N 0.860 109.720 108.800 0.101 0.000 2.421 32 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 32 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 32 G C 1.693 176.635 174.900 0.068 0.000 1.171 32 G CA 0.617 45.764 45.100 0.079 0.000 0.775 32 G HN 0.284 nan 8.290 nan 0.000 0.543 33 K N -0.126 120.307 120.400 0.054 0.000 2.305 33 K HA 0.136 4.456 4.320 0.000 0.000 0.199 33 K C 2.515 179.146 176.600 0.051 0.000 1.047 33 K CA 0.256 56.568 56.287 0.041 0.000 0.976 33 K CB 0.130 32.645 32.500 0.024 0.000 0.765 33 K HN 0.224 nan 8.250 nan 0.000 0.474 34 V N 1.737 121.695 119.914 0.073 0.000 2.358 34 V HA -0.221 3.899 4.120 0.000 0.000 0.246 34 V C 2.087 178.257 176.094 0.126 0.000 1.047 34 V CA 1.542 63.897 62.300 0.091 0.000 1.035 34 V CB -0.352 31.529 31.823 0.097 0.000 0.658 34 V HN 0.250 nan 8.190 nan 0.000 0.452 35 L N -0.010 121.300 121.223 0.146 0.000 2.291 35 L HA -0.101 4.240 4.340 0.000 0.000 0.214 35 L C 2.085 178.986 176.870 0.051 0.000 1.120 35 L CA 1.075 55.971 54.840 0.093 0.000 0.799 35 L CB -0.585 41.507 42.059 0.056 0.000 0.925 35 L HN 0.366 nan 8.230 nan 0.000 0.446 36 D N -0.731 119.698 120.400 0.049 0.000 2.277 36 D HA -0.171 4.469 4.640 0.000 0.000 0.208 36 D C 1.672 177.989 176.300 0.028 0.000 0.962 36 D CA 0.787 54.807 54.000 0.033 0.000 0.865 36 D CB -0.060 40.757 40.800 0.029 0.000 0.939 36 D HN 0.340 nan 8.370 nan 0.000 0.510 37 D N 0.211 120.631 120.400 0.033 0.000 2.213 37 D HA -0.017 4.623 4.640 0.000 0.000 0.205 37 D C 0.803 177.119 176.300 0.028 0.000 0.961 37 D CA 0.107 54.122 54.000 0.026 0.000 0.853 37 D CB 0.561 41.374 40.800 0.023 0.000 0.967 37 D HN 0.138 nan 8.370 nan 0.000 0.496 38 L N 0.010 121.257 121.223 0.039 0.000 2.456 38 L HA 0.310 4.650 4.340 0.000 0.000 0.257 38 L C 1.404 178.287 176.870 0.021 0.000 1.162 38 L CA -0.392 54.470 54.840 0.036 0.000 0.808 38 L CB 1.220 43.314 42.059 0.058 0.000 1.136 38 L HN -0.087 nan 8.230 nan 0.000 0.466 39 G N 1.337 110.145 108.800 0.014 0.000 3.284 39 G HA2 0.267 4.227 3.960 0.000 0.000 0.251 39 G HA3 0.267 4.227 3.960 0.000 0.000 0.251 39 G C -0.357 174.539 174.900 -0.007 0.000 0.913 39 G CA -0.096 45.007 45.100 0.004 0.000 1.947 39 G HN 0.211 nan 8.290 nan 0.000 0.635 40 V N 1.831 121.741 119.914 -0.008 0.000 2.347 40 V HA 0.243 4.363 4.120 0.000 0.000 0.280 40 V C 0.574 176.658 176.094 -0.015 0.000 1.021 40 V CA -0.716 61.570 62.300 -0.024 0.000 0.847 40 V CB 1.411 33.210 31.823 -0.040 0.000 0.990 40 V HN 0.400 nan 8.190 nan 0.000 0.444 41 K N 4.049 124.435 120.400 -0.024 0.000 2.293 41 K HA 0.267 4.588 4.320 0.000 0.000 0.198 41 K C 0.737 177.328 176.600 -0.015 0.000 1.066 41 K CA 0.145 56.420 56.287 -0.019 0.000 1.070 41 K CB 0.105 32.587 32.500 -0.029 0.000 1.374 41 K HN 0.472 nan 8.250 nan 0.000 0.461 42 R N 0.586 121.059 120.500 -0.046 0.000 2.652 42 R HA 0.020 4.360 4.340 0.000 0.000 0.272 42 R C 1.735 178.007 176.300 -0.047 0.000 1.162 42 R CA 0.170 56.232 56.100 -0.063 0.000 1.199 42 R CB -0.131 30.059 30.300 -0.182 0.000 1.166 42 R HN 0.482 nan 8.270 nan 0.000 0.597 43 Y N -1.187 119.101 120.300 -0.020 0.000 2.509 43 Y HA -0.065 4.485 4.550 0.001 0.000 0.293 43 Y C 1.892 177.772 175.900 -0.033 0.000 1.133 43 Y CA 0.248 58.333 58.100 -0.024 0.000 1.283 43 Y CB -0.938 37.514 38.460 -0.014 0.000 1.001 43 Y HN 0.608 nan 8.280 nan 0.000 0.555 44 C N -0.641 118.432 119.300 -0.379 0.000 2.453 44 C HA -0.117 4.344 4.460 0.000 0.000 0.277 44 C C 2.402 177.312 174.990 -0.133 0.000 1.262 44 C CA 0.422 59.303 59.018 -0.227 0.000 1.718 44 C CB -1.509 26.060 27.740 -0.284 0.000 2.031 44 C HN 0.689 nan 8.230 nan 0.000 0.480 45 c N 0.267 118.783 118.600 -0.139 0.000 2.468 45 c HA 0.089 4.659 4.570 0.000 0.000 0.277 45 c C 2.952 176.970 174.090 -0.119 0.000 1.400 45 c CA 0.662 56.915 56.329 -0.127 0.000 1.770 45 c CB -1.739 40.707 42.510 -0.107 0.000 1.905 45 c HN 0.695 nan 8.230 nan 0.000 0.519 46 R N 1.446 121.898 120.500 -0.079 0.000 2.075 46 R HA -0.054 4.287 4.340 0.000 0.000 0.226 46 R C 2.617 178.868 176.300 -0.081 0.000 1.114 46 R CA 0.708 56.762 56.100 -0.078 0.000 0.972 46 R CB -0.378 29.913 30.300 -0.014 0.000 0.869 46 R HN 0.528 nan 8.270 nan 0.000 0.437 47 R N 0.561 121.045 120.500 -0.027 0.000 2.119 47 R HA -0.192 4.149 4.340 0.000 0.000 0.246 47 R C 1.937 178.193 176.300 -0.074 0.000 1.146 47 R CA 1.876 57.966 56.100 -0.017 0.000 0.962 47 R CB -0.293 30.023 30.300 0.026 0.000 0.863 47 R HN 0.192 nan 8.270 nan 0.000 0.442 48 M N 0.680 120.194 119.600 -0.144 0.000 2.103 48 M HA -0.241 4.239 4.480 0.000 0.000 0.255 48 M C 2.393 178.602 176.300 -0.152 0.000 1.074 48 M CA 1.754 56.923 55.300 -0.217 0.000 1.090 48 M CB -0.877 31.544 32.600 -0.299 0.000 1.325 48 M HN 0.273 nan 8.290 nan 0.000 0.403 49 L N -1.048 120.068 121.223 -0.179 0.000 2.162 49 L HA -0.077 4.263 4.340 0.000 0.000 0.205 49 L C 2.268 179.088 176.870 -0.084 0.000 1.086 49 L CA 0.344 55.061 54.840 -0.205 0.000 0.778 49 L CB -0.442 41.253 42.059 -0.607 0.000 0.928 49 L HN 0.207 nan 8.230 nan 0.000 0.446 50 L N -0.333 120.836 121.223 -0.090 0.000 2.549 50 L HA -0.088 4.252 4.340 0.000 0.000 0.229 50 L C 1.836 178.787 176.870 0.135 0.000 1.158 50 L CA 0.907 55.805 54.840 0.096 0.000 0.842 50 L CB -0.272 41.826 42.059 0.066 0.000 0.952 50 L HN 0.363 nan 8.230 nan 0.000 0.452 51 S N -3.930 111.836 115.700 0.110 0.000 2.701 51 S HA 0.089 4.559 4.470 0.000 0.000 0.242 51 S C 0.378 175.079 174.600 0.168 0.000 1.025 51 S CA -0.577 57.691 58.200 0.112 0.000 1.016 51 S CB -0.122 63.114 63.200 0.061 0.000 0.977 51 S HN 0.273 nan 8.310 nan 0.000 0.546 52 H N 1.165 120.290 119.070 0.091 0.000 2.629 52 H HA 0.565 5.121 4.556 0.000 0.000 0.357 52 H C 0.644 176.045 175.328 0.121 0.000 1.121 52 H CA -0.559 55.530 56.048 0.068 0.000 1.406 52 H CB 0.608 30.394 29.762 0.041 0.000 1.456 52 H HN 0.206 nan 8.280 nan 0.000 0.579 53 I N 0.940 121.315 120.570 -0.326 0.000 3.971 53 I HA 0.022 4.192 4.170 0.000 0.000 0.303 53 I C -0.050 175.819 176.117 -0.414 0.000 1.233 53 I CA 0.245 61.396 61.300 -0.249 0.000 1.346 53 I CB 0.355 38.311 38.000 -0.074 0.000 1.273 53 I HN 0.705 nan 8.210 nan 0.000 0.448 54 D N 1.397 121.338 120.400 -0.764 0.000 2.872 54 D HA -0.163 4.477 4.640 0.000 0.000 0.248 54 D C 0.896 177.101 176.300 -0.159 0.000 1.104 54 D CA 0.404 54.127 54.000 -0.462 0.000 0.784 54 D CB -0.597 39.966 40.800 -0.395 0.000 1.036 54 D HN 0.556 nan 8.370 nan 0.000 0.426 55 I N -1.350 119.162 120.570 -0.097 0.000 3.176 55 I HA 0.002 4.172 4.170 0.000 0.000 0.275 55 I C 2.289 178.385 176.117 -0.035 0.000 1.298 55 I CA -0.013 61.262 61.300 -0.041 0.000 1.445 55 I CB -0.289 37.699 38.000 -0.019 0.000 1.075 55 I HN 0.383 nan 8.210 nan 0.000 0.482 56 I N 2.186 122.729 120.570 -0.046 0.000 2.208 56 I HA -0.295 3.875 4.170 0.000 0.000 0.245 56 I C 2.298 178.379 176.117 -0.059 0.000 1.097 56 I CA 1.933 63.207 61.300 -0.042 0.000 1.363 56 I CB 0.094 38.069 38.000 -0.040 0.000 1.051 56 I HN 0.462 nan 8.210 nan 0.000 0.413 57 S N -0.797 114.874 115.700 -0.049 0.000 2.786 57 S HA 0.045 4.515 4.470 0.000 0.000 0.223 57 S C 1.147 175.682 174.600 -0.109 0.000 0.956 57 S CA 0.175 58.337 58.200 -0.063 0.000 0.961 57 S CB -0.220 62.986 63.200 0.010 0.000 0.784 57 S HN 0.596 nan 8.310 nan 0.000 0.519 58 E N -0.149 119.990 120.200 -0.101 0.000 2.539 58 E HA 0.175 4.525 4.350 0.000 0.000 0.215 58 E C 0.855 177.433 176.600 -0.037 0.000 0.965 58 E CA 0.070 56.441 56.400 -0.049 0.000 1.019 58 E CB 0.790 30.538 29.700 0.080 0.000 1.059 58 E HN 0.407 nan 8.360 nan 0.000 0.496 59 V N 0.543 120.414 119.914 -0.070 0.000 3.263 59 V HA -0.049 4.072 4.120 0.000 0.000 0.248 59 V C 1.985 178.099 176.094 0.034 0.000 1.145 59 V CA 0.290 62.635 62.300 0.075 0.000 1.107 59 V CB 0.132 31.967 31.823 0.019 0.000 0.797 59 V HN 0.194 nan 8.190 nan 0.000 0.467 60 I N 2.054 122.510 120.570 -0.190 0.000 2.236 60 I HA -0.253 3.918 4.170 0.000 0.000 0.249 60 I C 1.679 177.716 176.117 -0.134 0.000 1.102 60 I CA 1.804 63.014 61.300 -0.150 0.000 1.365 60 I CB -0.358 37.553 38.000 -0.148 0.000 1.051 60 I HN 0.698 nan 8.210 nan 0.000 0.420 61 H N -2.306 116.723 119.070 -0.069 0.000 2.638 61 H HA 0.345 4.901 4.556 0.000 0.000 0.232 61 H C -0.222 174.700 175.328 -0.676 0.000 1.756 61 H CA -0.190 55.679 56.048 -0.297 0.000 1.234 61 H CB -0.828 28.729 29.762 -0.342 0.000 1.616 61 H HN 0.347 nan 8.280 nan 0.000 0.510 62 Y N -0.798 119.553 120.300 0.085 0.000 2.713 62 Y HA 0.038 4.588 4.550 0.000 0.000 0.265 62 Y C 1.605 177.527 175.900 0.036 0.000 1.177 62 Y CA 0.616 58.756 58.100 0.065 0.000 1.144 62 Y CB 0.390 38.881 38.460 0.052 0.000 1.360 62 Y HN 0.495 nan 8.280 nan 0.000 0.491 63 T N 0.249 114.898 114.554 0.159 0.000 13.799 63 T HA -0.382 3.969 4.350 0.000 0.000 0.419 63 T C 0.455 175.204 174.700 0.081 0.000 1.441 63 T CA 1.852 64.007 62.100 0.091 0.000 2.344 63 T CB -0.823 68.081 68.868 0.060 0.000 2.779 63 T HN 0.338 nan 8.240 nan 0.000 0.440 64 R N 0.000 120.543 120.500 0.071 0.000 2.786 64 R HA 0.000 4.340 4.340 0.000 0.000 0.208 64 R CA 0.000 56.132 56.100 0.053 0.000 0.921 64 R CB 0.000 30.321 30.300 0.035 0.000 0.687 64 R HN 0.000 nan 8.270 nan 0.000 0.535