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 2qtx_1_B DATA FIRST_RESID 14 DATA SEQUENCE IPNFEYARRL NGKKVKIFLR NGEVLDAEVT GVSNYEIMVK VGDRNLLVFK DATA SEQUENCE HAIDYIEY 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.141 176.117 0.040 0.000 1.063 14 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 14 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 15 P HA 0.201 nan 4.420 nan 0.000 0.262 15 P C 0.009 177.332 177.300 0.039 0.000 1.182 15 P CA 0.442 63.560 63.100 0.030 0.000 0.761 15 P CB 0.141 31.851 31.700 0.016 0.000 0.795 16 N N -0.972 117.746 118.700 0.029 0.000 2.925 16 N HA -0.227 4.513 4.740 -0.000 0.000 0.244 16 N C -0.306 175.200 175.510 -0.007 0.000 1.000 16 N CA -0.158 52.887 53.050 -0.008 0.000 0.895 16 N CB -1.665 36.806 38.487 -0.028 0.000 1.119 16 N HN 0.379 nan 8.380 nan 0.000 0.569 17 F N 3.071 122.969 119.950 -0.087 0.000 2.484 17 F HA 0.217 4.744 4.527 0.000 0.000 0.360 17 F C 0.569 176.280 175.800 -0.149 0.000 1.101 17 F CA 0.119 58.040 58.000 -0.131 0.000 1.251 17 F CB 0.574 39.483 39.000 -0.151 0.000 1.132 17 F HN 0.112 nan 8.300 nan 0.000 0.570 18 E N 4.369 123.826 120.200 -1.238 0.000 2.363 18 E HA 0.127 4.477 4.350 -0.000 0.000 0.281 18 E C -1.167 174.852 176.600 -0.969 0.000 0.953 18 E CA -0.732 55.155 56.400 -0.855 0.000 0.778 18 E CB 0.647 30.129 29.700 -0.363 0.000 1.220 18 E HN 0.642 nan 8.360 nan 0.000 0.431 19 Y N 1.454 121.460 120.300 -0.490 0.000 2.373 19 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 19 Y C 2.482 178.222 175.900 -0.266 0.000 1.129 19 Y CA 1.408 59.319 58.100 -0.315 0.000 1.226 19 Y CB -0.066 38.312 38.460 -0.137 0.000 1.000 19 Y HN 0.783 nan 8.280 nan 0.000 0.549 20 A N 0.626 123.392 122.820 -0.090 0.000 1.978 20 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 20 A C 2.247 179.752 177.584 -0.132 0.000 1.170 20 A CA 1.512 53.489 52.037 -0.100 0.000 0.636 20 A CB -0.514 18.442 19.000 -0.074 0.000 0.810 20 A HN 0.411 nan 8.150 nan 0.000 0.448 21 R N -0.443 119.952 120.500 -0.174 0.000 2.105 21 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 21 R C 2.038 178.260 176.300 -0.129 0.000 1.135 21 R CA 1.500 57.507 56.100 -0.155 0.000 0.967 21 R CB -0.350 29.838 30.300 -0.187 0.000 0.861 21 R HN 0.527 nan 8.270 nan 0.000 0.442 22 R N 0.684 121.100 120.500 -0.141 0.000 2.328 22 R HA -0.046 4.294 4.340 -0.000 0.000 0.207 22 R C 1.725 177.960 176.300 -0.109 0.000 1.056 22 R CA 0.682 56.719 56.100 -0.104 0.000 1.016 22 R CB -0.149 30.105 30.300 -0.077 0.000 0.872 22 R HN 0.282 nan 8.270 nan 0.000 0.471 23 L N 0.251 121.400 121.223 -0.124 0.000 2.529 23 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 23 L C 0.358 177.195 176.870 -0.055 0.000 1.113 23 L CA -0.277 54.502 54.840 -0.102 0.000 0.861 23 L CB -0.293 41.702 42.059 -0.107 0.000 1.012 23 L HN 0.040 nan 8.230 nan 0.000 0.461 24 N N 1.295 119.961 118.700 -0.058 0.000 2.292 24 N HA -0.018 4.722 4.740 -0.000 0.000 0.258 24 N C 1.257 176.751 175.510 -0.027 0.000 1.261 24 N CA 1.444 54.468 53.050 -0.043 0.000 0.845 24 N CB 0.898 39.357 38.487 -0.048 0.000 1.064 24 N HN 0.362 nan 8.380 nan 0.000 0.471 25 G N 1.896 110.684 108.800 -0.020 0.000 2.284 25 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.247 25 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.247 25 G C 0.093 174.993 174.900 0.000 0.000 1.012 25 G CA 0.353 45.446 45.100 -0.010 0.000 0.618 25 G HN 0.581 nan 8.290 nan 0.000 0.521 26 K N 0.590 120.993 120.400 0.004 0.000 2.098 26 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 26 K C 0.038 176.655 176.600 0.029 0.000 0.999 26 K CA -0.563 55.739 56.287 0.025 0.000 0.924 26 K CB 1.400 33.924 32.500 0.040 0.000 1.028 26 K HN 0.177 nan 8.250 nan 0.000 0.466 27 K N 1.755 122.180 120.400 0.042 0.000 2.183 27 K HA 0.268 4.588 4.320 -0.000 0.000 0.274 27 K C -0.646 175.994 176.600 0.067 0.000 1.009 27 K CA -0.546 55.764 56.287 0.039 0.000 0.888 27 K CB 0.934 33.451 32.500 0.029 0.000 1.078 27 K HN 0.513 nan 8.250 nan 0.000 0.459 28 V N -0.069 119.881 119.914 0.060 0.000 3.181 28 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 28 V C -1.453 174.675 176.094 0.057 0.000 1.214 28 V CA -1.149 61.209 62.300 0.098 0.000 1.053 28 V CB 1.922 33.818 31.823 0.121 0.000 1.069 28 V HN 0.686 nan 8.190 nan 0.000 0.441 29 K N 2.067 122.523 120.400 0.092 0.000 2.307 29 K HA 0.670 4.990 4.320 -0.000 0.000 0.263 29 K C -1.271 175.335 176.600 0.009 0.000 0.973 29 K CA -0.452 55.826 56.287 -0.013 0.000 0.846 29 K CB 1.980 34.483 32.500 0.004 0.000 1.100 29 K HN 0.649 nan 8.250 nan 0.000 0.438 30 I N 4.065 124.547 120.570 -0.146 0.000 2.339 30 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 30 I C -0.619 175.354 176.117 -0.240 0.000 0.994 30 I CA -0.730 60.530 61.300 -0.067 0.000 1.191 30 I CB 0.663 38.632 38.000 -0.051 0.000 1.343 30 I HN 0.397 nan 8.210 nan 0.000 0.458 31 F N 6.701 126.492 119.950 -0.265 0.000 2.334 31 F HA 0.415 4.942 4.527 0.000 0.000 0.367 31 F C 0.331 175.988 175.800 -0.238 0.000 1.115 31 F CA -0.652 57.143 58.000 -0.343 0.000 1.116 31 F CB 0.727 39.274 39.000 -0.754 0.000 1.230 31 F HN 0.192 nan 8.300 nan 0.000 0.484 32 L N 3.957 125.168 121.223 -0.021 0.000 2.453 32 L HA 0.328 4.668 4.340 -0.000 0.000 0.261 32 L C 1.859 178.750 176.870 0.035 0.000 1.179 32 L CA -0.636 54.210 54.840 0.010 0.000 0.813 32 L CB 0.881 42.942 42.059 0.004 0.000 1.110 32 L HN 0.659 nan 8.230 nan 0.000 0.466 33 R N 0.898 121.431 120.500 0.054 0.000 2.241 33 R HA -0.144 4.196 4.340 -0.000 0.000 0.224 33 R C 0.854 177.184 176.300 0.051 0.000 1.101 33 R CA 1.568 57.705 56.100 0.061 0.000 0.995 33 R CB -0.562 29.782 30.300 0.074 0.000 0.870 33 R HN 0.784 nan 8.270 nan 0.000 0.463 34 N N -0.275 118.450 118.700 0.042 0.000 2.336 34 N HA 0.099 4.839 4.740 -0.000 0.000 0.189 34 N C 1.049 176.577 175.510 0.030 0.000 1.113 34 N CA 0.575 53.645 53.050 0.033 0.000 0.858 34 N CB 0.876 39.380 38.487 0.028 0.000 0.970 34 N HN 0.405 nan 8.380 nan 0.000 0.471 35 G N -0.419 108.403 108.800 0.036 0.000 2.258 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.233 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.233 35 G C -0.258 174.650 174.900 0.013 0.000 1.006 35 G CA 0.005 45.130 45.100 0.042 0.000 0.620 35 G HN 0.462 nan 8.290 nan 0.000 0.511 36 E N 0.167 120.360 120.200 -0.012 0.000 2.437 36 E HA 0.381 4.731 4.350 -0.000 0.000 0.263 36 E C -0.058 176.465 176.600 -0.128 0.000 1.030 36 E CA 0.421 56.789 56.400 -0.054 0.000 0.934 36 E CB 1.305 30.979 29.700 -0.043 0.000 0.943 36 E HN 0.219 nan 8.360 nan 0.000 0.444 37 V N 4.418 124.210 119.914 -0.202 0.000 2.540 37 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 37 V C -0.345 175.579 176.094 -0.284 0.000 1.035 37 V CA -0.720 61.339 62.300 -0.403 0.000 0.873 37 V CB 1.337 32.824 31.823 -0.560 0.000 0.992 37 V HN 0.461 nan 8.190 nan 0.000 0.428 38 L N 3.450 124.504 121.223 -0.281 0.000 2.305 38 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 38 L C -0.531 176.244 176.870 -0.158 0.000 1.013 38 L CA -0.581 54.157 54.840 -0.170 0.000 0.819 38 L CB 1.618 43.607 42.059 -0.116 0.000 1.227 38 L HN 0.506 nan 8.230 nan 0.000 0.417 39 D N 3.578 123.909 120.400 -0.115 0.000 2.374 39 D HA 0.494 5.134 4.640 -0.000 0.000 0.240 39 D C -0.268 176.002 176.300 -0.051 0.000 1.229 39 D CA 0.388 54.342 54.000 -0.077 0.000 0.895 39 D CB 1.407 42.172 40.800 -0.059 0.000 1.046 39 D HN 0.591 nan 8.370 nan 0.000 0.498 40 A N 2.932 125.729 122.820 -0.039 0.000 2.469 40 A HA 0.560 4.880 4.320 -0.000 0.000 0.299 40 A C -0.520 177.056 177.584 -0.014 0.000 1.098 40 A CA -0.786 51.233 52.037 -0.030 0.000 0.737 40 A CB 1.774 20.752 19.000 -0.037 0.000 1.312 40 A HN 0.417 nan 8.150 nan 0.000 0.414 41 E N 1.352 121.543 120.200 -0.015 0.000 2.158 41 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 41 E C -1.369 175.220 176.600 -0.018 0.000 0.911 41 E CA -0.542 55.852 56.400 -0.010 0.000 0.767 41 E CB 1.469 31.164 29.700 -0.009 0.000 1.120 41 E HN 0.407 nan 8.360 nan 0.000 0.405 42 V N 4.551 124.455 119.914 -0.016 0.000 2.455 42 V HA 0.066 4.186 4.120 -0.000 0.000 0.273 42 V C 1.282 177.357 176.094 -0.031 0.000 1.045 42 V CA 0.523 62.806 62.300 -0.028 0.000 0.976 42 V CB 0.884 32.690 31.823 -0.029 0.000 0.993 42 V HN 0.921 nan 8.190 nan 0.000 0.475 43 T N 0.577 115.109 114.554 -0.037 0.000 3.044 43 T HA 0.466 4.816 4.350 -0.000 0.000 0.260 43 T C 0.551 175.226 174.700 -0.042 0.000 1.019 43 T CA 0.377 62.456 62.100 -0.036 0.000 0.921 43 T CB 0.444 69.292 68.868 -0.033 0.000 1.053 43 T HN 1.048 nan 8.240 nan 0.000 0.533 44 G N 0.117 108.886 108.800 -0.052 0.000 2.596 44 G HA2 0.514 4.474 3.960 -0.000 0.000 0.296 44 G HA3 0.514 4.474 3.960 -0.000 0.000 0.296 44 G C -2.098 172.759 174.900 -0.071 0.000 1.513 44 G CA -0.544 44.521 45.100 -0.059 0.000 0.851 44 G HN 0.301 nan 8.290 nan 0.000 0.548 45 V N 1.218 121.086 119.914 -0.076 0.000 2.623 45 V HA 0.789 4.909 4.120 -0.000 0.000 0.304 45 V C 0.240 176.279 176.094 -0.092 0.000 1.054 45 V CA -0.312 61.935 62.300 -0.088 0.000 0.882 45 V CB 1.484 33.250 31.823 -0.094 0.000 1.002 45 V HN 1.315 nan 8.190 nan 0.000 0.424 46 S N 2.956 118.598 115.700 -0.096 0.000 2.823 46 S HA 0.511 4.981 4.470 -0.000 0.000 0.316 46 S C 0.748 175.262 174.600 -0.142 0.000 1.116 46 S CA -0.773 57.368 58.200 -0.098 0.000 0.911 46 S CB 1.226 64.388 63.200 -0.064 0.000 1.276 46 S HN 0.476 nan 8.310 nan 0.000 0.565 47 N N 0.436 119.016 118.700 -0.200 0.000 2.036 47 N HA -0.093 4.647 4.740 -0.000 0.000 0.195 47 N C 0.907 176.140 175.510 -0.462 0.000 1.037 47 N CA 1.925 54.725 53.050 -0.416 0.000 0.855 47 N CB -0.670 37.431 38.487 -0.643 0.000 1.033 47 N HN 0.709 nan 8.380 nan 0.000 0.423 48 Y N -0.076 120.225 120.300 0.002 0.000 2.445 48 Y HA 0.359 4.909 4.550 -0.000 0.000 0.247 48 Y C 0.048 175.924 175.900 -0.040 0.000 1.129 48 Y CA -0.294 57.827 58.100 0.035 0.000 1.251 48 Y CB 0.583 39.116 38.460 0.123 0.000 1.176 48 Y HN -0.027 nan 8.280 nan 0.000 0.522 49 E N 0.188 120.377 120.200 -0.018 0.000 2.369 49 E HA 0.669 5.019 4.350 -0.000 0.000 0.270 49 E C -1.302 175.206 176.600 -0.153 0.000 0.909 49 E CA -0.787 55.498 56.400 -0.192 0.000 0.775 49 E CB 2.775 32.287 29.700 -0.313 0.000 1.270 49 E HN -0.073 nan 8.360 nan 0.000 0.445 50 I N 1.903 122.366 120.570 -0.177 0.000 2.534 50 I HA 0.293 4.463 4.170 -0.000 0.000 0.288 50 I C -1.021 175.018 176.117 -0.130 0.000 1.077 50 I CA -1.001 60.225 61.300 -0.124 0.000 1.051 50 I CB 1.401 39.349 38.000 -0.088 0.000 1.234 50 I HN 0.317 nan 8.210 nan 0.000 0.425 51 M N 7.102 126.639 119.600 -0.104 0.000 2.157 51 M HA 0.521 5.001 4.480 -0.000 0.000 0.354 51 M C -0.305 175.955 176.300 -0.067 0.000 1.170 51 M CA -0.743 54.503 55.300 -0.090 0.000 1.060 51 M CB 1.072 33.625 32.600 -0.079 0.000 1.615 51 M HN 0.406 nan 8.290 nan 0.000 0.460 52 V N 1.073 120.951 119.914 -0.060 0.000 3.078 52 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 52 V C -0.754 175.317 176.094 -0.039 0.000 1.138 52 V CA -1.133 61.139 62.300 -0.046 0.000 1.007 52 V CB 2.608 34.404 31.823 -0.045 0.000 1.045 52 V HN 0.810 nan 8.190 nan 0.000 0.432 53 K N 1.875 122.256 120.400 -0.032 0.000 2.213 53 K HA 0.778 5.098 4.320 -0.000 0.000 0.270 53 K C -1.368 175.215 176.600 -0.028 0.000 1.002 53 K CA -0.645 55.626 56.287 -0.028 0.000 0.868 53 K CB 2.089 34.576 32.500 -0.022 0.000 1.093 53 K HN 0.605 nan 8.250 nan 0.000 0.454 54 V N 3.320 123.217 119.914 -0.028 0.000 2.357 54 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 54 V C 0.746 176.825 176.094 -0.025 0.000 1.015 54 V CA -0.109 62.173 62.300 -0.030 0.000 0.827 54 V CB 0.375 32.175 31.823 -0.037 0.000 1.018 54 V HN 1.142 nan 8.190 nan 0.000 0.432 55 G N 4.962 113.749 108.800 -0.022 0.000 2.591 55 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.298 55 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.298 55 G C 0.444 175.334 174.900 -0.016 0.000 1.195 55 G CA 0.649 45.738 45.100 -0.018 0.000 0.989 55 G HN 0.585 nan 8.290 nan 0.000 0.551 56 D N 1.922 122.313 120.400 -0.015 0.000 2.349 56 D HA 0.104 4.744 4.640 -0.000 0.000 0.224 56 D C 1.435 177.726 176.300 -0.014 0.000 1.029 56 D CA 0.484 54.476 54.000 -0.013 0.000 0.879 56 D CB 0.061 40.855 40.800 -0.011 0.000 0.906 56 D HN 0.398 nan 8.370 nan 0.000 0.528 57 R N 1.264 121.754 120.500 -0.017 0.000 2.404 57 R HA 0.327 4.667 4.340 -0.000 0.000 0.291 57 R C 0.044 176.332 176.300 -0.021 0.000 1.025 57 R CA -0.481 55.608 56.100 -0.018 0.000 0.991 57 R CB 1.052 31.341 30.300 -0.018 0.000 1.053 57 R HN -0.084 nan 8.270 nan 0.000 0.479 58 N N 3.643 122.331 118.700 -0.021 0.000 2.419 58 N HA 0.351 5.091 4.740 -0.000 0.000 0.277 58 N C -0.739 174.753 175.510 -0.030 0.000 1.006 58 N CA -0.354 52.680 53.050 -0.026 0.000 0.923 58 N CB 1.861 40.333 38.487 -0.025 0.000 1.140 58 N HN 0.277 nan 8.380 nan 0.000 0.488 59 L N 1.605 122.804 121.223 -0.040 0.000 2.381 59 L HA 0.533 4.873 4.340 -0.000 0.000 0.268 59 L C -0.298 176.526 176.870 -0.076 0.000 0.997 59 L CA -0.840 53.973 54.840 -0.046 0.000 0.818 59 L CB 2.561 44.596 42.059 -0.041 0.000 1.310 59 L HN 0.273 nan 8.230 nan 0.000 0.416 60 L N 3.989 125.154 121.223 -0.096 0.000 2.264 60 L HA 0.530 4.870 4.340 -0.000 0.000 0.287 60 L C -0.930 175.800 176.870 -0.233 0.000 1.039 60 L CA -0.528 54.201 54.840 -0.185 0.000 0.829 60 L CB 1.144 43.076 42.059 -0.213 0.000 1.211 60 L HN 0.359 nan 8.230 nan 0.000 0.427 61 V N 5.112 124.890 119.914 -0.227 0.000 2.394 61 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 61 V C -0.081 175.843 176.094 -0.283 0.000 1.031 61 V CA -0.397 61.803 62.300 -0.166 0.000 0.881 61 V CB 1.186 32.959 31.823 -0.085 0.000 0.982 61 V HN 0.469 nan 8.190 nan 0.000 0.451 62 F N 3.411 123.267 119.950 -0.156 0.000 2.438 62 F HA 0.308 4.835 4.527 -0.000 0.000 0.356 62 F C 1.567 177.185 175.800 -0.304 0.000 1.099 62 F CA -0.190 57.610 58.000 -0.332 0.000 1.185 62 F CB 0.878 39.438 39.000 -0.733 0.000 1.115 62 F HN 0.475 nan 8.300 nan 0.000 0.526 63 K N 1.796 122.169 120.400 -0.045 0.000 2.160 63 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 63 K C 1.952 178.599 176.600 0.079 0.000 1.047 63 K CA 1.668 57.969 56.287 0.023 0.000 0.930 63 K CB -0.334 32.204 32.500 0.063 0.000 0.720 63 K HN 0.771 nan 8.250 nan 0.000 0.450 64 H N -1.432 117.757 119.070 0.199 0.000 2.521 64 H HA 0.093 4.649 4.556 -0.000 0.000 0.286 64 H C 1.526 176.916 175.328 0.103 0.000 1.034 64 H CA 0.774 56.901 56.048 0.133 0.000 1.278 64 H CB 0.072 29.892 29.762 0.097 0.000 1.386 64 H HN 0.146 nan 8.280 nan 0.000 0.567 65 A N 1.522 124.503 122.820 0.268 0.000 2.238 65 A HA 0.252 4.572 4.320 -0.000 0.000 0.210 65 A C 1.082 178.741 177.584 0.126 0.000 1.179 65 A CA -0.322 51.855 52.037 0.233 0.000 0.827 65 A CB 0.015 19.142 19.000 0.211 0.000 0.856 65 A HN 0.256 nan 8.150 nan 0.000 0.488 66 I N 0.217 120.849 120.570 0.103 0.000 2.365 66 I HA 0.182 4.351 4.170 -0.000 0.000 0.291 66 I C 0.208 176.379 176.117 0.089 0.000 1.004 66 I CA -0.580 60.764 61.300 0.073 0.000 1.311 66 I CB 1.477 39.512 38.000 0.060 0.000 1.401 66 I HN 0.064 nan 8.210 nan 0.000 0.491 67 D N 4.220 124.658 120.400 0.062 0.000 2.214 67 D HA 0.035 4.675 4.640 -0.000 0.000 0.217 67 D C -0.483 175.941 176.300 0.206 0.000 0.973 67 D CA 1.696 55.764 54.000 0.113 0.000 0.880 67 D CB 0.247 41.102 40.800 0.093 0.000 1.031 67 D HN 0.529 nan 8.370 nan 0.000 0.468 68 Y N -1.778 118.583 120.300 0.102 0.000 2.670 68 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 68 Y C -1.422 174.590 175.900 0.185 0.000 1.185 68 Y CA -1.402 56.747 58.100 0.082 0.000 1.053 68 Y CB 1.014 39.461 38.460 -0.022 0.000 1.298 68 Y HN -0.304 nan 8.280 nan 0.000 0.459 69 I N 1.694 122.483 120.570 0.365 0.000 2.498 69 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 69 I C -0.877 175.501 176.117 0.435 0.000 1.032 69 I CA -0.808 60.703 61.300 0.353 0.000 1.073 69 I CB 2.184 40.327 38.000 0.238 0.000 1.251 69 I HN 0.733 nan 8.210 nan 0.000 0.426 70 E N 6.200 126.663 120.200 0.437 0.000 2.175 70 E HA 0.473 4.823 4.350 -0.000 0.000 0.278 70 E C -1.691 175.065 176.600 0.259 0.000 0.969 70 E CA -0.453 56.122 56.400 0.293 0.000 0.796 70 E CB 1.363 31.251 29.700 0.314 0.000 1.104 70 E HN 0.499 nan 8.360 nan 0.000 0.395 71 Y N 0.000 120.360 120.300 0.100 0.000 2.660 71 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 71 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 71 Y CB 0.000 38.495 38.460 0.058 0.000 1.050 71 Y HN 0.000 nan 8.280 nan 0.000 0.758