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 2nwa_1_F DATA FIRST_RESID 2 DATA SEQUENCE GXPVEFNTLI VTKGKEVRID ENIFTLEKDG YRVYPXEIPX DVRKTKFXEK DATA SEQUENCE SGTAEVQKLQ WEEGRTIITY KLTSLHSVNL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 5 V N -1.670 118.108 119.914 -0.225 0.000 3.078 5 V HA 0.842 4.961 4.120 -0.001 0.000 0.311 5 V C -0.798 175.040 176.094 -0.426 0.000 1.138 5 V CA -0.662 61.465 62.300 -0.288 0.000 1.007 5 V CB 2.560 34.256 31.823 -0.211 0.000 1.045 5 V HN 0.850 nan 8.190 nan 0.000 0.432 6 E N 1.624 121.611 120.200 -0.354 0.000 2.187 6 E HA 0.593 4.942 4.350 -0.001 0.000 0.268 6 E C -1.895 174.527 176.600 -0.297 0.000 0.896 6 E CA -0.767 55.413 56.400 -0.366 0.000 0.766 6 E CB 1.647 31.220 29.700 -0.212 0.000 1.142 6 E HN 0.631 nan 8.360 nan 0.000 0.408 7 F N 2.652 122.546 119.950 -0.094 0.000 2.405 7 F HA 0.378 4.905 4.527 -0.001 0.000 0.355 7 F C 0.125 175.811 175.800 -0.190 0.000 1.121 7 F CA -0.821 57.106 58.000 -0.122 0.000 1.112 7 F CB 0.914 39.875 39.000 -0.065 0.000 1.126 7 F HN 0.349 nan 8.300 nan 0.000 0.481 8 N N 0.083 118.694 118.700 -0.147 0.000 2.361 8 N HA 0.391 5.130 4.740 -0.001 0.000 0.302 8 N C 0.424 175.872 175.510 -0.104 0.000 1.074 8 N CA -0.416 52.494 53.050 -0.234 0.000 0.850 8 N CB 1.804 39.932 38.487 -0.598 0.000 1.228 8 N HN 0.631 nan 8.380 nan 0.000 0.491 9 T N -1.181 113.362 114.554 -0.019 0.000 3.010 9 T HA 0.341 4.691 4.350 -0.001 0.000 0.257 9 T C -0.051 174.674 174.700 0.043 0.000 1.020 9 T CA 0.199 62.309 62.100 0.016 0.000 0.938 9 T CB 0.058 68.927 68.868 0.001 0.000 1.049 9 T HN 0.145 nan 8.240 nan 0.000 0.522 10 L N 1.172 122.433 121.223 0.063 0.000 2.393 10 L HA 0.564 4.903 4.340 -0.001 0.000 0.260 10 L C -0.985 175.949 176.870 0.107 0.000 1.002 10 L CA -1.034 53.836 54.840 0.050 0.000 0.818 10 L CB 2.377 44.435 42.059 -0.001 0.000 1.369 10 L HN 0.083 nan 8.230 nan 0.000 0.412 11 I N 3.044 123.608 120.570 -0.010 0.000 2.301 11 I HA 0.269 4.438 4.170 -0.001 0.000 0.292 11 I C -0.354 175.708 176.117 -0.092 0.000 1.046 11 I CA -0.351 60.889 61.300 -0.101 0.000 1.282 11 I CB 1.184 38.936 38.000 -0.414 0.000 1.409 11 I HN 0.139 nan 8.210 nan 0.000 0.484 12 V N 6.241 126.142 119.914 -0.021 0.000 2.277 12 V HA 0.174 4.293 4.120 -0.001 0.000 0.269 12 V C 0.610 176.695 176.094 -0.014 0.000 1.036 12 V CA -0.603 61.683 62.300 -0.024 0.000 0.821 12 V CB 1.247 33.064 31.823 -0.010 0.000 1.052 12 V HN 0.834 nan 8.190 nan 0.000 0.462 13 T N 1.846 116.383 114.554 -0.029 0.000 2.723 13 T HA 0.295 4.644 4.350 -0.001 0.000 0.297 13 T C 0.463 175.167 174.700 0.008 0.000 0.925 13 T CA -0.847 61.252 62.100 -0.001 0.000 1.030 13 T CB 0.674 69.539 68.868 -0.006 0.000 0.905 13 T HN 0.345 nan 8.240 nan 0.000 0.502 14 K N 2.766 123.178 120.400 0.020 0.000 3.025 14 K HA 0.196 4.515 4.320 -0.001 0.000 0.260 14 K C 1.635 178.250 176.600 0.025 0.000 1.023 14 K CA 0.360 56.661 56.287 0.024 0.000 1.194 14 K CB -0.729 31.786 32.500 0.026 0.000 1.094 14 K HN 1.138 nan 8.250 nan 0.000 0.460 15 G N 1.918 110.729 108.800 0.019 0.000 2.168 15 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.263 15 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.263 15 G C 0.626 175.542 174.900 0.026 0.000 0.977 15 G CA 0.955 46.065 45.100 0.018 0.000 0.659 15 G HN 0.568 nan 8.290 nan 0.000 0.533 16 K N 0.433 120.853 120.400 0.033 0.000 2.410 16 K HA 0.335 4.654 4.320 -0.001 0.000 0.200 16 K C 0.737 177.372 176.600 0.058 0.000 1.023 16 K CA 0.129 56.441 56.287 0.042 0.000 1.149 16 K CB 0.363 32.887 32.500 0.040 0.000 0.859 16 K HN 0.516 nan 8.250 nan 0.000 0.514 17 E N 1.336 121.574 120.200 0.063 0.000 2.349 17 E HA 0.153 4.502 4.350 -0.001 0.000 0.265 17 E C -0.744 175.927 176.600 0.118 0.000 1.064 17 E CA -0.646 55.812 56.400 0.097 0.000 0.886 17 E CB 1.442 31.195 29.700 0.089 0.000 1.036 17 E HN -0.059 nan 8.360 nan 0.000 0.413 18 V N 2.571 122.571 119.914 0.143 0.000 2.588 18 V HA 0.362 4.482 4.120 -0.001 0.000 0.304 18 V C -0.033 176.148 176.094 0.144 0.000 1.042 18 V CA -1.097 61.280 62.300 0.129 0.000 0.877 18 V CB 1.484 33.343 31.823 0.061 0.000 0.996 18 V HN 0.736 nan 8.190 nan 0.000 0.425 19 R N 4.537 125.105 120.500 0.112 0.000 2.265 19 R HA 0.590 4.929 4.340 -0.001 0.000 0.314 19 R C 0.444 176.632 176.300 -0.187 0.000 1.053 19 R CA -0.498 55.483 56.100 -0.199 0.000 0.931 19 R CB 0.649 30.743 30.300 -0.343 0.000 1.024 19 R HN 0.822 nan 8.270 nan 0.000 0.457 20 I N -2.830 117.595 120.570 -0.241 0.000 3.941 20 I HA 0.363 4.533 4.170 -0.001 0.000 0.321 20 I C -0.211 175.803 176.117 -0.171 0.000 1.284 20 I CA 0.042 61.248 61.300 -0.157 0.000 1.226 20 I CB 0.187 38.113 38.000 -0.123 0.000 1.045 20 I HN 0.547 nan 8.210 nan 0.000 0.420 21 D N 1.049 121.297 120.400 -0.253 0.000 3.561 21 D HA 0.096 4.735 4.640 -0.001 0.000 0.302 21 D C 0.698 176.841 176.300 -0.261 0.000 1.417 21 D CA 0.324 54.198 54.000 -0.211 0.000 0.994 21 D CB 0.733 41.422 40.800 -0.185 0.000 1.358 21 D HN 0.216 nan 8.370 nan 0.000 0.626 22 E N -0.064 120.008 120.200 -0.213 0.000 2.060 22 E HA 0.064 4.413 4.350 -0.001 0.000 0.189 22 E C 0.863 177.311 176.600 -0.255 0.000 0.974 22 E CA 0.960 57.249 56.400 -0.186 0.000 0.808 22 E CB 0.087 29.727 29.700 -0.100 0.000 0.768 22 E HN 0.219 nan 8.360 nan 0.000 0.453 23 N N 0.544 119.091 118.700 -0.255 0.000 2.171 23 N HA 0.228 4.967 4.740 -0.001 0.000 0.212 23 N C -0.265 175.050 175.510 -0.326 0.000 1.184 23 N CA -0.215 52.714 53.050 -0.201 0.000 0.888 23 N CB 0.946 39.419 38.487 -0.023 0.000 1.038 23 N HN 0.259 nan 8.380 nan 0.000 0.517 24 I N -1.288 118.983 120.570 -0.498 0.000 2.359 24 I HA 0.538 4.707 4.170 -0.001 0.000 0.294 24 I C -1.062 174.597 176.117 -0.764 0.000 0.987 24 I CA -0.655 60.379 61.300 -0.443 0.000 1.225 24 I CB 0.625 38.480 38.000 -0.242 0.000 1.366 24 I HN -0.276 nan 8.210 nan 0.000 0.466 25 F N 2.475 122.101 119.950 -0.540 0.000 2.639 25 F HA 0.748 5.274 4.527 -0.001 0.000 0.339 25 F C 0.397 175.886 175.800 -0.518 0.000 1.071 25 F CA -0.685 56.981 58.000 -0.557 0.000 0.994 25 F CB 2.249 40.809 39.000 -0.734 0.000 1.341 25 F HN 0.588 nan 8.300 nan 0.000 0.498 26 T N 0.152 114.664 114.554 -0.069 0.000 2.886 26 T HA 0.693 5.042 4.350 -0.001 0.000 0.292 26 T C -1.379 173.375 174.700 0.091 0.000 1.012 26 T CA -0.691 61.406 62.100 -0.005 0.000 0.982 26 T CB 1.471 70.340 68.868 0.001 0.000 1.018 26 T HN 0.644 nan 8.240 nan 0.000 0.451 27 L N 1.899 123.207 121.223 0.142 0.000 2.385 27 L HA 0.596 4.935 4.340 -0.001 0.000 0.273 27 L C -0.570 176.361 176.870 0.102 0.000 0.990 27 L CA -0.714 54.212 54.840 0.143 0.000 0.821 27 L CB 2.138 44.310 42.059 0.189 0.000 1.279 27 L HN 0.877 nan 8.230 nan 0.000 0.412 28 E N 4.462 124.715 120.200 0.089 0.000 2.133 28 E HA 0.332 4.681 4.350 -0.001 0.000 0.274 28 E C -1.178 175.473 176.600 0.084 0.000 0.930 28 E CA -0.728 55.724 56.400 0.087 0.000 0.770 28 E CB 1.243 30.983 29.700 0.068 0.000 1.104 28 E HN 0.313 nan 8.360 nan 0.000 0.403 29 K N 2.572 123.036 120.400 0.106 0.000 2.221 29 K HA 0.285 4.605 4.320 -0.001 0.000 0.243 29 K C -0.773 175.850 176.600 0.038 0.000 0.968 29 K CA -0.793 55.550 56.287 0.094 0.000 0.846 29 K CB 1.501 34.105 32.500 0.173 0.000 1.141 29 K HN 0.585 nan 8.250 nan 0.000 0.434 30 D N 0.382 120.778 120.400 -0.007 0.000 2.256 30 D HA 0.405 5.044 4.640 -0.001 0.000 0.250 30 D C 0.245 176.463 176.300 -0.137 0.000 1.093 30 D CA 0.883 54.839 54.000 -0.074 0.000 0.882 30 D CB 0.955 41.714 40.800 -0.069 0.000 1.185 30 D HN 0.650 nan 8.370 nan 0.000 0.437 31 G N 2.145 110.782 108.800 -0.271 0.000 2.730 31 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.686 31 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.686 31 G C -1.033 173.590 174.900 -0.463 0.000 1.343 31 G CA -0.800 44.048 45.100 -0.421 0.000 0.826 31 G HN 0.408 nan 8.290 nan 0.000 0.582 32 Y N 0.962 121.008 120.300 -0.423 0.000 2.585 32 Y HA 0.588 5.138 4.550 -0.001 0.000 0.354 32 Y C 1.319 176.955 175.900 -0.441 0.000 1.024 32 Y CA -0.294 57.302 58.100 -0.841 0.000 1.321 32 Y CB 0.736 38.294 38.460 -1.503 0.000 1.151 32 Y HN 0.555 nan 8.280 nan 0.000 0.525 33 R N 1.079 121.663 120.500 0.140 0.000 2.536 33 R HA 0.693 5.032 4.340 -0.001 0.000 0.279 33 R C -1.118 175.480 176.300 0.496 0.000 1.001 33 R CA -0.841 55.382 56.100 0.205 0.000 1.027 33 R CB 1.308 31.687 30.300 0.131 0.000 1.096 33 R HN 0.374 nan 8.270 nan 0.000 0.502 34 V N 3.575 123.658 119.914 0.281 0.000 2.384 34 V HA 0.389 4.508 4.120 -0.001 0.000 0.287 34 V C -1.153 174.992 176.094 0.084 0.000 1.020 34 V CA -0.579 61.945 62.300 0.373 0.000 0.850 34 V CB 0.899 33.088 31.823 0.609 0.000 0.987 34 V HN 0.587 nan 8.190 nan 0.000 0.436 35 Y N 4.439 124.852 120.300 0.189 0.000 2.429 35 Y HA 0.610 5.159 4.550 -0.001 0.000 0.342 35 Y C -1.422 174.513 175.900 0.057 0.000 1.004 35 Y CA -2.017 56.149 58.100 0.110 0.000 1.075 35 Y CB 1.405 39.921 38.460 0.093 0.000 1.214 35 Y HN 0.542 nan 8.280 nan 0.000 0.455 39 I N 3.528 124.116 120.570 0.029 0.000 2.353 39 I HA 0.358 4.527 4.170 -0.001 0.000 0.293 39 I C -1.888 174.246 176.117 0.028 0.000 0.992 39 I CA -2.027 59.288 61.300 0.024 0.000 1.268 39 I CB 0.953 38.965 38.000 0.020 0.000 1.387 39 I HN -0.067 nan 8.210 nan 0.000 0.478 43 V N -0.514 119.334 119.914 -0.110 0.000 2.604 43 V HA 0.984 5.104 4.120 -0.001 0.000 0.305 43 V C -0.654 175.381 176.094 -0.098 0.000 1.043 43 V CA -0.713 61.501 62.300 -0.143 0.000 0.888 43 V CB 1.889 33.590 31.823 -0.203 0.000 0.995 43 V HN 0.710 nan 8.190 nan 0.000 0.429 44 R N 2.305 122.754 120.500 -0.085 0.000 2.739 44 R HA 0.658 4.997 4.340 -0.001 0.000 0.271 44 R C -0.131 176.149 176.300 -0.034 0.000 1.010 44 R CA -1.007 55.063 56.100 -0.049 0.000 0.897 44 R CB 1.829 32.107 30.300 -0.037 0.000 1.236 44 R HN 0.483 nan 8.270 nan 0.000 0.466 45 K N 0.347 120.743 120.400 -0.007 0.000 2.076 45 K HA 0.120 4.439 4.320 -0.001 0.000 0.204 45 K C -0.096 176.520 176.600 0.026 0.000 1.051 45 K CA 1.665 57.957 56.287 0.008 0.000 0.949 45 K CB 0.220 32.732 32.500 0.021 0.000 0.726 45 K HN 0.711 nan 8.250 nan 0.000 0.443 46 T N -0.164 114.420 114.554 0.049 0.000 2.901 46 T HA 0.262 4.611 4.350 -0.001 0.000 0.293 46 T C 0.215 174.914 174.700 -0.003 0.000 1.084 46 T CA -0.917 61.224 62.100 0.069 0.000 1.008 46 T CB 1.692 70.698 68.868 0.231 0.000 1.170 46 T HN -0.218 nan 8.240 nan 0.000 0.509 47 K N 0.270 120.582 120.400 -0.147 0.000 2.152 47 K HA 0.023 4.342 4.320 -0.001 0.000 0.206 47 K C 0.632 177.075 176.600 -0.262 0.000 1.048 47 K CA 1.137 57.258 56.287 -0.277 0.000 0.933 47 K CB -0.403 31.817 32.500 -0.467 0.000 0.721 47 K HN 0.463 nan 8.250 nan 0.000 0.447 51 K N 1.323 121.674 120.400 -0.081 0.000 2.491 51 K HA 0.003 4.322 4.320 -0.001 0.000 0.279 51 K C 0.375 176.936 176.600 -0.066 0.000 1.026 51 K CA 1.009 57.186 56.287 -0.183 0.000 1.070 51 K CB 0.511 32.698 32.500 -0.521 0.000 0.887 51 K HN 0.421 nan 8.250 nan 0.000 0.481 52 S N 2.540 118.221 115.700 -0.032 0.000 2.503 52 S HA 0.242 4.711 4.470 -0.001 0.000 0.215 52 S C 0.420 175.048 174.600 0.046 0.000 1.003 52 S CA 0.564 58.779 58.200 0.024 0.000 0.910 52 S CB 0.138 63.332 63.200 -0.009 0.000 0.790 52 S HN 0.942 nan 8.310 nan 0.000 0.514 53 G N -0.740 108.066 108.800 0.010 0.000 2.327 53 G HA2 0.345 4.304 3.960 -0.001 0.000 0.291 53 G HA3 0.345 4.304 3.960 -0.001 0.000 0.291 53 G C -1.454 173.446 174.900 0.000 0.000 1.290 53 G CA -0.402 44.721 45.100 0.039 0.000 0.857 53 G HN 0.162 nan 8.290 nan 0.000 0.520 54 T N 0.016 114.589 114.554 0.031 0.000 2.856 54 T HA 0.882 5.232 4.350 -0.001 0.000 0.283 54 T C 0.082 174.810 174.700 0.047 0.000 1.008 54 T CA 0.485 62.596 62.100 0.020 0.000 0.997 54 T CB 1.525 70.413 68.868 0.034 0.000 0.992 54 T HN 1.809 nan 8.240 nan 0.000 0.454 55 A N 2.277 125.114 122.820 0.028 0.000 2.593 55 A HA 0.834 5.154 4.320 -0.001 0.000 0.290 55 A C -1.614 176.010 177.584 0.066 0.000 1.126 55 A CA -0.903 51.188 52.037 0.091 0.000 0.695 55 A CB 1.518 20.589 19.000 0.117 0.000 1.290 55 A HN 0.735 nan 8.150 nan 0.000 0.414 56 E N 0.186 120.459 120.200 0.122 0.000 2.260 56 E HA 0.453 4.802 4.350 -0.001 0.000 0.266 56 E C -1.345 175.331 176.600 0.126 0.000 0.887 56 E CA -0.733 55.721 56.400 0.090 0.000 0.777 56 E CB 2.271 32.014 29.700 0.072 0.000 1.205 56 E HN 0.414 nan 8.360 nan 0.000 0.414 57 V N 4.233 124.203 119.914 0.094 0.000 2.529 57 V HA -0.081 4.038 4.120 -0.001 0.000 0.292 57 V C 0.935 177.072 176.094 0.073 0.000 1.028 57 V CA 0.426 62.786 62.300 0.099 0.000 1.074 57 V CB 0.848 32.703 31.823 0.055 0.000 0.958 57 V HN 0.747 nan 8.190 nan 0.000 0.481 58 Q N 3.284 123.124 119.800 0.067 0.000 2.349 58 Q HA 0.212 4.552 4.340 -0.001 0.000 0.209 58 Q C 0.645 176.656 176.000 0.018 0.000 0.920 58 Q CA 0.560 56.383 55.803 0.033 0.000 0.901 58 Q CB 0.704 29.454 28.738 0.020 0.000 1.021 58 Q HN 0.750 nan 8.270 nan 0.000 0.519 59 K N 0.000 120.413 120.400 0.021 0.000 2.527 59 K HA 0.557 4.876 4.320 -0.001 0.000 0.260 59 K C -2.022 174.587 176.600 0.015 0.000 0.937 59 K CA -0.534 55.757 56.287 0.006 0.000 0.826 59 K CB 1.912 34.411 32.500 -0.001 0.000 1.359 59 K HN 0.038 nan 8.250 nan 0.000 0.434 60 L N 3.697 124.915 121.223 -0.008 0.000 2.436 60 L HA 0.491 4.830 4.340 -0.001 0.000 0.268 60 L C -1.815 175.022 176.870 -0.054 0.000 0.974 60 L CA -0.140 54.702 54.840 0.003 0.000 0.826 60 L CB 1.846 43.913 42.059 0.013 0.000 1.291 60 L HN 0.828 nan 8.230 nan 0.000 0.406 61 Q N 3.204 123.021 119.800 0.029 0.000 2.389 61 Q HA 0.509 4.849 4.340 -0.001 0.000 0.277 61 Q C -2.071 174.099 176.000 0.282 0.000 1.082 61 Q CA -0.901 54.926 55.803 0.040 0.000 0.810 61 Q CB 2.141 30.920 28.738 0.067 0.000 1.374 61 Q HN 0.479 nan 8.270 nan 0.000 0.422 62 W N 1.158 122.530 121.300 0.120 0.000 2.632 62 W HA 0.640 5.299 4.660 -0.000 0.000 0.328 62 W C -0.462 176.169 176.519 0.187 0.000 1.044 62 W CA -0.561 56.907 57.345 0.205 0.000 1.225 62 W CB 1.858 31.386 29.460 0.112 0.000 1.396 62 W HN 0.920 nan 8.180 nan 0.000 0.499 63 E N 1.279 121.764 120.200 0.476 0.000 2.481 63 E HA 0.177 4.526 4.350 -0.001 0.000 0.301 63 E C -1.080 175.659 176.600 0.232 0.000 0.948 63 E CA -0.370 56.210 56.400 0.301 0.000 0.804 63 E CB 0.928 30.744 29.700 0.193 0.000 1.265 63 E HN 0.521 nan 8.360 nan 0.000 0.406 64 E N 2.779 123.100 120.200 0.201 0.000 2.273 64 E HA -0.278 4.071 4.350 -0.001 0.000 0.177 64 E C 0.702 177.293 176.600 -0.015 0.000 1.511 64 E CA 0.829 57.289 56.400 0.100 0.000 0.675 64 E CB -1.368 28.367 29.700 0.059 0.000 1.094 64 E HN 1.044 nan 8.360 nan 0.000 0.348 65 G N 0.734 109.453 108.800 -0.136 0.000 2.230 65 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.270 65 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.270 65 G C 0.359 174.891 174.900 -0.612 0.000 0.987 65 G CA 1.364 46.080 45.100 -0.639 0.000 0.664 65 G HN 0.424 nan 8.290 nan 0.000 0.539 66 R N -0.952 119.388 120.500 -0.267 0.000 2.873 66 R HA 0.722 5.062 4.340 -0.001 0.000 0.264 66 R C -0.621 175.723 176.300 0.074 0.000 1.026 66 R CA -0.111 55.918 56.100 -0.119 0.000 1.002 66 R CB 1.771 32.057 30.300 -0.023 0.000 1.174 66 R HN 0.157 nan 8.270 nan 0.000 0.488 67 T N 1.148 115.787 114.554 0.143 0.000 2.861 67 T HA 0.551 4.901 4.350 -0.001 0.000 0.287 67 T C -1.096 173.753 174.700 0.248 0.000 1.003 67 T CA -0.722 61.583 62.100 0.342 0.000 0.977 67 T CB 0.945 70.098 68.868 0.474 0.000 0.996 67 T HN 0.533 nan 8.240 nan 0.000 0.448 68 I N 7.306 128.017 120.570 0.234 0.000 2.447 68 I HA 0.652 4.821 4.170 -0.001 0.000 0.287 68 I C -0.959 175.234 176.117 0.127 0.000 1.023 68 I CA -1.440 59.950 61.300 0.150 0.000 1.083 68 I CB 1.085 39.154 38.000 0.115 0.000 1.245 68 I HN 0.790 nan 8.210 nan 0.000 0.434 69 I N 3.474 124.096 120.570 0.087 0.000 2.648 69 I HA 0.627 4.796 4.170 -0.001 0.000 0.304 69 I C -0.847 175.320 176.117 0.083 0.000 1.009 69 I CA -0.447 60.885 61.300 0.054 0.000 1.114 69 I CB 2.212 40.165 38.000 -0.079 0.000 1.293 69 I HN 0.401 nan 8.210 nan 0.000 0.449 70 T N 4.602 119.197 114.554 0.068 0.000 2.833 70 T HA 0.516 4.865 4.350 -0.001 0.000 0.297 70 T C -0.924 173.823 174.700 0.079 0.000 1.015 70 T CA -0.359 61.754 62.100 0.022 0.000 0.963 70 T CB 0.415 69.276 68.868 -0.012 0.000 0.955 70 T HN 0.600 nan 8.240 nan 0.000 0.449 71 Y N 0.364 120.684 120.300 0.033 0.000 2.562 71 Y HA 0.752 5.302 4.550 -0.001 0.000 0.343 71 Y C -0.298 175.662 175.900 0.099 0.000 1.025 71 Y CA -1.623 56.502 58.100 0.043 0.000 1.082 71 Y CB 1.439 39.909 38.460 0.016 0.000 1.264 71 Y HN 0.355 nan 8.280 nan 0.000 0.478 72 K N 3.138 123.676 120.400 0.229 0.000 2.316 72 K HA 0.398 4.718 4.320 -0.001 0.000 0.267 72 K C -1.621 175.145 176.600 0.277 0.000 1.025 72 K CA -0.813 55.567 56.287 0.156 0.000 0.896 72 K CB 0.915 33.465 32.500 0.084 0.000 1.124 72 K HN 0.843 nan 8.250 nan 0.000 0.451 73 L N 5.244 126.674 121.223 0.345 0.000 2.433 73 L HA 0.086 4.425 4.340 -0.001 0.000 0.275 73 L C 1.132 178.118 176.870 0.194 0.000 1.128 73 L CA 0.801 55.842 54.840 0.336 0.000 0.875 73 L CB 0.955 43.280 42.059 0.442 0.000 1.171 73 L HN 0.848 nan 8.230 nan 0.000 0.463 74 T N -0.799 113.840 114.554 0.143 0.000 3.060 74 T HA 0.298 4.648 4.350 -0.001 0.000 0.249 74 T C 0.347 175.098 174.700 0.085 0.000 1.079 74 T CA 0.391 62.549 62.100 0.097 0.000 1.013 74 T CB -0.202 68.712 68.868 0.075 0.000 0.975 74 T HN 0.674 nan 8.240 nan 0.000 0.518 75 S N -0.038 115.718 115.700 0.094 0.000 2.622 75 S HA 0.616 5.085 4.470 -0.001 0.000 0.275 75 S C -1.890 172.763 174.600 0.088 0.000 1.112 75 S CA -1.190 57.059 58.200 0.082 0.000 0.837 75 S CB 0.880 64.123 63.200 0.073 0.000 1.082 75 S HN 0.096 nan 8.310 nan 0.000 0.456 76 L N 2.006 123.279 121.223 0.083 0.000 2.331 76 L HA 0.669 5.008 4.340 -0.001 0.000 0.275 76 L C 0.998 177.937 176.870 0.115 0.000 1.022 76 L CA -0.377 54.516 54.840 0.088 0.000 0.812 76 L CB 1.253 43.352 42.059 0.067 0.000 1.257 76 L HN 1.046 nan 8.230 nan 0.000 0.435 77 H N 0.321 119.399 119.070 0.014 0.000 2.599 77 H HA 0.263 4.818 4.556 -0.001 0.000 0.330 77 H C 0.285 175.620 175.328 0.011 0.000 1.312 77 H CA 0.850 56.905 56.048 0.011 0.000 1.985 77 H CB 0.367 30.134 29.762 0.008 0.000 1.570 77 H HN 0.529 nan 8.280 nan 0.000 0.647 78 S N 1.369 117.067 115.700 -0.004 0.000 4.183 78 S HA 0.145 4.614 4.470 -0.001 0.000 0.195 78 S C -0.463 174.135 174.600 -0.004 0.000 1.421 78 S CA -0.168 57.993 58.200 -0.066 0.000 0.920 78 S CB -0.593 62.614 63.200 0.012 0.000 1.525 78 S HN 0.377 nan 8.310 nan 0.000 0.447 79 V N 3.927 123.836 119.914 -0.009 0.000 2.377 79 V HA 0.154 4.274 4.120 -0.001 0.000 0.254 79 V C 0.406 176.499 176.094 -0.001 0.000 1.060 79 V CA -0.455 61.850 62.300 0.008 0.000 1.068 79 V CB -0.551 31.280 31.823 0.013 0.000 1.113 79 V HN 0.643 nan 8.190 nan 0.000 0.484 80 N N 6.022 124.725 118.700 0.004 0.000 2.297 80 N HA 0.244 4.983 4.740 -0.001 0.000 0.232 80 N C -0.491 175.021 175.510 0.003 0.000 1.311 80 N CA -0.058 52.993 53.050 0.001 0.000 0.897 80 N CB 0.448 38.938 38.487 0.005 0.000 1.137 80 N HN 0.592 nan 8.380 nan 0.000 0.449 81 L N 0.000 121.224 121.223 0.001 0.000 2.949 81 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 81 L CA 0.000 54.841 54.840 0.002 0.000 0.813 81 L CB 0.000 42.059 42.059 0.000 0.000 0.961 81 L HN 0.000 nan 8.230 nan 0.000 0.502