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 1v8q_1_B DATA FIRST_RESID 20 DATA SEQUENCE RLGVKRYEGQ VVRAGNILVR QRGTRFKPGK NVGMGRDFTL FALVDGVVEF DATA SEQUENCE QDRGRLGRYV HVRPLA 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.316 176.300 0.027 0.000 0.893 20 R CA 0.000 56.113 56.100 0.022 0.000 0.921 20 R CB 0.000 30.311 30.300 0.019 0.000 0.687 21 L N 0.629 121.869 121.223 0.029 0.000 2.489 21 L HA 0.388 4.729 4.340 0.001 0.000 0.285 21 L C 1.084 177.975 176.870 0.036 0.000 1.259 21 L CA 2.269 57.130 54.840 0.036 0.000 0.828 21 L CB -0.464 41.615 42.059 0.033 0.000 1.094 21 L HN 1.029 nan 8.230 nan 0.000 0.524 22 G N 0.521 109.348 108.800 0.046 0.000 2.406 22 G HA2 0.026 3.987 3.960 0.001 0.000 0.680 22 G HA3 0.026 3.987 3.960 0.001 0.000 0.680 22 G C -1.214 173.695 174.900 0.016 0.000 1.338 22 G CA -0.819 44.307 45.100 0.044 0.000 0.941 22 G HN 0.426 nan 8.290 nan 0.000 0.633 23 V N 2.058 121.972 119.914 -0.000 0.000 2.637 23 V HA 0.307 4.428 4.120 0.001 0.000 0.296 23 V C 1.077 177.171 176.094 0.001 0.000 1.046 23 V CA 0.278 62.547 62.300 -0.053 0.000 1.066 23 V CB 1.548 33.333 31.823 -0.065 0.000 0.968 23 V HN 0.754 nan 8.190 nan 0.000 0.483 24 K N 3.589 123.991 120.400 0.003 0.000 2.354 24 K HA 0.275 4.595 4.320 0.001 0.000 0.194 24 K C 0.505 177.124 176.600 0.032 0.000 1.045 24 K CA 0.163 56.461 56.287 0.018 0.000 1.026 24 K CB 0.431 32.933 32.500 0.003 0.000 0.866 24 K HN 0.427 nan 8.250 nan 0.000 0.530 25 R N 0.738 121.273 120.500 0.059 0.000 2.854 25 R HA 0.328 4.669 4.340 0.001 0.000 0.271 25 R C -0.294 176.105 176.300 0.165 0.000 0.996 25 R CA -0.905 55.208 56.100 0.022 0.000 0.961 25 R CB 0.568 30.836 30.300 -0.053 0.000 1.182 25 R HN -0.048 nan 8.270 nan 0.000 0.479 26 Y N -1.594 118.795 120.300 0.148 0.000 2.496 26 Y HA 0.519 5.070 4.550 0.000 0.000 0.331 26 Y C 0.325 176.359 175.900 0.223 0.000 1.140 26 Y CA -1.725 56.434 58.100 0.099 0.000 1.166 26 Y CB 0.359 38.834 38.460 0.025 0.000 1.249 26 Y HN 0.527 nan 8.280 nan 0.000 0.479 27 E N 1.406 121.840 120.200 0.390 0.000 2.585 27 E HA 0.304 4.655 4.350 0.001 0.000 0.252 27 E C 1.110 177.922 176.600 0.352 0.000 0.981 27 E CA 1.687 58.327 56.400 0.399 0.000 0.943 27 E CB -0.314 29.529 29.700 0.238 0.000 0.923 27 E HN 1.094 nan 8.360 nan 0.000 0.486 28 G N 3.347 112.290 108.800 0.238 0.000 2.179 28 G HA2 -0.379 3.582 3.960 0.001 0.000 0.260 28 G HA3 -0.379 3.582 3.960 0.001 0.000 0.260 28 G C 0.219 175.180 174.900 0.102 0.000 0.977 28 G CA 0.380 45.580 45.100 0.167 0.000 0.641 28 G HN 0.702 nan 8.290 nan 0.000 0.533 29 Q N 0.344 120.090 119.800 -0.090 0.000 2.352 29 Q HA 0.477 4.818 4.340 0.001 0.000 0.260 29 Q C 0.274 176.175 176.000 -0.164 0.000 0.976 29 Q CA -0.398 55.186 55.803 -0.365 0.000 0.881 29 Q CB 0.931 29.009 28.738 -1.100 0.000 1.235 29 Q HN 0.240 nan 8.270 nan 0.000 0.419 30 V N 5.564 125.420 119.914 -0.097 0.000 2.455 30 V HA 0.246 4.366 4.120 0.001 0.000 0.273 30 V C 0.113 176.168 176.094 -0.065 0.000 1.045 30 V CA -0.248 62.022 62.300 -0.050 0.000 0.976 30 V CB 0.602 32.420 31.823 -0.009 0.000 0.993 30 V HN 0.627 nan 8.190 nan 0.000 0.475 31 V N 4.060 123.941 119.914 -0.054 0.000 3.046 31 V HA 0.773 4.894 4.120 0.001 0.000 0.316 31 V C -0.309 175.773 176.094 -0.020 0.000 1.104 31 V CA -1.203 61.070 62.300 -0.045 0.000 1.006 31 V CB 2.271 34.061 31.823 -0.056 0.000 1.058 31 V HN 0.706 nan 8.190 nan 0.000 0.440 32 R N 1.362 121.855 120.500 -0.011 0.000 2.674 32 R HA 0.756 5.097 4.340 0.001 0.000 0.266 32 R C 0.121 176.429 176.300 0.013 0.000 1.016 32 R CA -0.194 55.906 56.100 -0.001 0.000 1.062 32 R CB 1.672 31.971 30.300 -0.002 0.000 1.142 32 R HN 1.126 nan 8.270 nan 0.000 0.517 33 A N 0.265 123.096 122.820 0.018 0.000 2.524 33 A HA 0.391 4.712 4.320 0.001 0.000 0.250 33 A C 1.177 178.782 177.584 0.035 0.000 1.078 33 A CA 1.006 53.066 52.037 0.039 0.000 0.761 33 A CB -0.529 18.490 19.000 0.031 0.000 1.012 33 A HN 0.918 nan 8.150 nan 0.000 0.500 34 G N 2.240 111.087 108.800 0.078 0.000 2.176 34 G HA2 -0.236 3.724 3.960 0.001 0.000 0.232 34 G HA3 -0.236 3.724 3.960 0.001 0.000 0.232 34 G C 0.130 175.039 174.900 0.014 0.000 0.986 34 G CA 0.198 45.304 45.100 0.010 0.000 0.643 34 G HN 0.900 nan 8.290 nan 0.000 0.522 35 N N 0.303 119.033 118.700 0.050 0.000 2.513 35 N HA 0.418 5.158 4.740 0.001 0.000 0.268 35 N C 0.437 175.991 175.510 0.074 0.000 1.180 35 N CA -0.381 52.689 53.050 0.033 0.000 0.948 35 N CB 0.877 39.370 38.487 0.009 0.000 1.083 35 N HN 0.258 nan 8.380 nan 0.000 0.455 36 I N 2.893 123.492 120.570 0.047 0.000 2.618 36 I HA -0.105 4.066 4.170 0.001 0.000 0.284 36 I C 1.261 177.391 176.117 0.022 0.000 1.146 36 I CA 0.170 61.508 61.300 0.065 0.000 1.425 36 I CB 0.677 38.700 38.000 0.038 0.000 1.383 36 I HN 0.518 nan 8.210 nan 0.000 0.562 37 L N 6.593 127.819 121.223 0.004 0.000 2.388 37 L HA 0.294 4.635 4.340 0.001 0.000 0.209 37 L C -0.088 176.724 176.870 -0.097 0.000 1.061 37 L CA 0.408 55.202 54.840 -0.076 0.000 0.834 37 L CB 0.269 42.239 42.059 -0.148 0.000 1.029 37 L HN 0.340 nan 8.230 nan 0.000 0.473 38 V N -0.250 119.619 119.914 -0.076 0.000 3.048 38 V HA 0.364 4.484 4.120 0.001 0.000 0.303 38 V C -0.986 175.111 176.094 0.004 0.000 1.214 38 V CA -0.742 61.505 62.300 -0.088 0.000 0.984 38 V CB 2.724 34.406 31.823 -0.235 0.000 1.054 38 V HN 0.113 nan 8.190 nan 0.000 0.430 39 R N 3.015 123.530 120.500 0.025 0.000 2.393 39 R HA 0.705 5.045 4.340 0.001 0.000 0.315 39 R C -0.978 175.369 176.300 0.079 0.000 0.952 39 R CA -0.565 55.573 56.100 0.064 0.000 0.842 39 R CB 1.899 32.229 30.300 0.051 0.000 1.163 39 R HN 0.870 nan 8.270 nan 0.000 0.450 40 Q N 1.932 121.795 119.800 0.105 0.000 2.418 40 Q HA 0.443 4.783 4.340 0.001 0.000 0.282 40 Q C -0.028 175.985 176.000 0.022 0.000 1.044 40 Q CA -1.165 54.682 55.803 0.073 0.000 0.813 40 Q CB 1.888 30.689 28.738 0.105 0.000 1.428 40 Q HN 0.187 nan 8.270 nan 0.000 0.402 41 R N 0.405 120.852 120.500 -0.087 0.000 2.127 41 R HA 0.173 4.514 4.340 0.001 0.000 0.217 41 R C 0.721 176.628 176.300 -0.654 0.000 1.074 41 R CA 1.336 57.328 56.100 -0.180 0.000 0.991 41 R CB 0.055 30.281 30.300 -0.122 0.000 0.895 41 R HN 0.791 nan 8.270 nan 0.000 0.450 42 G N -1.011 107.381 108.800 -0.680 0.000 3.262 42 G HA2 0.210 4.170 3.960 0.001 0.000 0.229 42 G HA3 0.210 4.170 3.960 0.001 0.000 0.229 42 G C -0.769 173.735 174.900 -0.660 0.000 1.280 42 G CA -0.275 44.186 45.100 -1.065 0.000 0.951 42 G HN -0.032 nan 8.290 nan 0.000 0.589 43 T N 0.883 115.257 114.554 -0.300 0.000 3.389 43 T HA 0.185 4.536 4.350 0.001 0.000 0.238 43 T C 1.628 176.279 174.700 -0.082 0.000 1.178 43 T CA -0.357 61.735 62.100 -0.013 0.000 1.117 43 T CB 0.264 69.176 68.868 0.074 0.000 1.177 43 T HN 0.480 nan 8.240 nan 0.000 0.653 44 R N 0.925 121.383 120.500 -0.070 0.000 2.105 44 R HA -0.031 4.310 4.340 0.001 0.000 0.239 44 R C -0.411 175.673 176.300 -0.359 0.000 1.135 44 R CA 1.303 57.308 56.100 -0.159 0.000 0.967 44 R CB 0.105 30.404 30.300 -0.001 0.000 0.861 44 R HN 0.342 nan 8.270 nan 0.000 0.442 45 F N 0.657 120.557 119.950 -0.083 0.000 2.551 45 F HA 0.396 4.924 4.527 0.002 0.000 0.316 45 F C -0.342 175.345 175.800 -0.187 0.000 1.089 45 F CA -1.118 56.804 58.000 -0.129 0.000 0.915 45 F CB 1.601 40.558 39.000 -0.071 0.000 1.186 45 F HN -0.298 nan 8.300 nan 0.000 0.456 46 K N 2.148 122.420 120.400 -0.213 0.000 2.098 46 K HA 0.458 4.779 4.320 0.001 0.000 0.258 46 K C -2.854 173.673 176.600 -0.122 0.000 0.973 46 K CA -2.462 53.654 56.287 -0.286 0.000 0.898 46 K CB 0.734 32.766 32.500 -0.780 0.000 1.057 46 K HN 0.173 nan 8.250 nan 0.000 0.447 47 P HA 0.059 nan 4.420 nan 0.000 0.270 47 P C 0.143 177.492 177.300 0.082 0.000 1.242 47 P CA 0.186 63.264 63.100 -0.036 0.000 0.768 47 P CB 0.596 32.250 31.700 -0.077 0.000 0.820 48 G N 3.525 112.327 108.800 0.005 0.000 2.582 48 G HA2 0.217 4.177 3.960 0.001 0.000 0.232 48 G HA3 0.217 4.177 3.960 0.001 0.000 0.232 48 G C -0.495 174.525 174.900 0.201 0.000 1.458 48 G CA -0.692 44.472 45.100 0.108 0.000 1.062 48 G HN 0.311 nan 8.290 nan 0.000 0.566 49 K N 0.943 121.586 120.400 0.406 0.000 2.401 49 K HA 0.068 4.388 4.320 0.001 0.000 0.278 49 K C -0.006 176.631 176.600 0.061 0.000 1.018 49 K CA 0.083 56.451 56.287 0.135 0.000 0.981 49 K CB 0.327 32.853 32.500 0.043 0.000 0.933 49 K HN 0.474 nan 8.250 nan 0.000 0.477 50 N N -0.492 118.215 118.700 0.011 0.000 2.708 50 N HA -0.175 4.566 4.740 0.001 0.000 0.251 50 N C -1.108 174.372 175.510 -0.051 0.000 1.123 50 N CA 0.764 53.807 53.050 -0.012 0.000 0.739 50 N CB -1.146 37.340 38.487 -0.002 0.000 1.113 50 N HN 0.186 nan 8.380 nan 0.000 0.561 51 V N -0.263 119.598 119.914 -0.088 0.000 2.540 51 V HA 0.801 4.921 4.120 0.001 0.000 0.302 51 V C 0.919 176.823 176.094 -0.317 0.000 1.035 51 V CA -0.431 61.753 62.300 -0.193 0.000 0.873 51 V CB 2.030 33.751 31.823 -0.169 0.000 0.992 51 V HN 0.244 nan 8.190 nan 0.000 0.428 52 G N 3.302 111.698 108.800 -0.675 0.000 2.489 52 G HA2 0.743 4.704 3.960 0.001 0.000 0.327 52 G HA3 0.743 4.704 3.960 0.001 0.000 0.327 52 G C -1.060 173.200 174.900 -1.066 0.000 1.189 52 G CA -0.714 43.833 45.100 -0.922 0.000 0.962 52 G HN 0.614 nan 8.290 nan 0.000 0.486 53 M N 1.524 120.789 119.600 -0.558 0.000 2.263 53 M HA 0.530 5.010 4.480 0.001 0.000 0.295 53 M C 0.391 176.702 176.300 0.019 0.000 1.028 53 M CA -0.544 54.619 55.300 -0.228 0.000 0.921 53 M CB 1.582 34.109 32.600 -0.122 0.000 1.601 53 M HN 0.696 nan 8.290 nan 0.000 0.440 54 G N 2.838 111.776 108.800 0.230 0.000 2.621 54 G HA2 0.287 4.247 3.960 0.001 0.000 0.271 54 G HA3 0.287 4.247 3.960 0.001 0.000 0.271 54 G C 0.311 175.190 174.900 -0.034 0.000 1.236 54 G CA -0.543 44.670 45.100 0.189 0.000 0.958 54 G HN 0.914 nan 8.290 nan 0.000 0.512 55 R N -0.296 120.162 120.500 -0.070 0.000 2.193 55 R HA -0.068 4.273 4.340 0.001 0.000 0.229 55 R C 0.971 177.110 176.300 -0.269 0.000 1.110 55 R CA 1.288 57.270 56.100 -0.195 0.000 0.988 55 R CB 0.059 30.293 30.300 -0.110 0.000 0.871 55 R HN 0.677 nan 8.270 nan 0.000 0.458 56 D N -0.331 120.026 120.400 -0.072 0.000 2.538 56 D HA -0.057 4.584 4.640 0.001 0.000 0.234 56 D C -0.046 176.408 176.300 0.256 0.000 1.191 56 D CA -0.377 53.680 54.000 0.095 0.000 0.828 56 D CB -0.564 40.300 40.800 0.107 0.000 0.981 56 D HN 0.105 nan 8.370 nan 0.000 0.490 57 F N -0.902 119.077 119.950 0.048 0.000 3.030 57 F HA -0.269 4.259 4.527 0.001 0.000 0.302 57 F C 0.586 176.416 175.800 0.051 0.000 0.749 57 F CA 1.029 59.053 58.000 0.040 0.000 1.040 57 F CB -2.569 36.450 39.000 0.032 0.000 1.383 57 F HN -0.032 nan 8.300 nan 0.000 0.368 58 T N 3.380 118.059 114.554 0.209 0.000 2.817 58 T HA 0.415 4.766 4.350 0.001 0.000 0.295 58 T C 0.630 175.441 174.700 0.184 0.000 0.958 58 T CA -0.253 61.957 62.100 0.184 0.000 1.157 58 T CB 0.412 69.385 68.868 0.174 0.000 0.898 58 T HN 0.104 nan 8.240 nan 0.000 0.536 59 L N 5.027 126.306 121.223 0.092 0.000 2.395 59 L HA 0.653 4.993 4.340 0.001 0.000 0.269 59 L C -0.162 176.748 176.870 0.067 0.000 1.133 59 L CA -0.668 54.149 54.840 -0.039 0.000 0.812 59 L CB 0.390 42.392 42.059 -0.096 0.000 1.125 59 L HN 0.670 nan 8.230 nan 0.000 0.452 60 F N 0.069 119.992 119.950 -0.044 0.000 2.654 60 F HA 0.761 5.289 4.527 0.001 0.000 0.308 60 F C -0.459 175.312 175.800 -0.048 0.000 1.108 60 F CA -1.396 56.575 58.000 -0.047 0.000 0.957 60 F CB 1.051 40.032 39.000 -0.033 0.000 1.309 60 F HN 0.409 nan 8.300 nan 0.000 0.446 61 A N 2.988 125.904 122.820 0.160 0.000 2.409 61 A HA 0.490 4.810 4.320 0.001 0.000 0.267 61 A C 0.573 178.250 177.584 0.156 0.000 1.127 61 A CA -0.532 51.547 52.037 0.071 0.000 0.795 61 A CB 0.083 19.104 19.000 0.033 0.000 1.061 61 A HN 0.988 nan 8.150 nan 0.000 0.502 62 L N 2.747 124.015 121.223 0.075 0.000 2.313 62 L HA 0.059 4.400 4.340 0.001 0.000 0.214 62 L C 0.774 177.685 176.870 0.069 0.000 1.119 62 L CA 0.760 55.661 54.840 0.103 0.000 0.809 62 L CB -0.529 41.553 42.059 0.039 0.000 0.933 62 L HN 0.730 nan 8.230 nan 0.000 0.449 63 V N -5.159 114.779 119.914 0.040 0.000 3.156 63 V HA 0.503 4.624 4.120 0.001 0.000 0.310 63 V C -1.349 174.755 176.094 0.017 0.000 1.234 63 V CA -1.141 61.174 62.300 0.025 0.000 1.065 63 V CB 2.075 33.907 31.823 0.014 0.000 1.088 63 V HN -0.197 nan 8.190 nan 0.000 0.451 64 D N 0.589 120.995 120.400 0.010 0.000 2.264 64 D HA 0.752 5.393 4.640 0.001 0.000 0.250 64 D C 0.410 176.710 176.300 0.000 0.000 1.113 64 D CA 1.577 55.580 54.000 0.004 0.000 0.871 64 D CB 1.286 42.089 40.800 0.004 0.000 1.167 64 D HN 1.214 nan 8.370 nan 0.000 0.447 65 G N 0.258 109.054 108.800 -0.006 0.000 2.474 65 G HA2 0.378 4.339 3.960 0.001 0.000 0.234 65 G HA3 0.378 4.339 3.960 0.001 0.000 0.234 65 G C -1.624 173.268 174.900 -0.013 0.000 1.204 65 G CA -0.539 44.557 45.100 -0.006 0.000 0.939 65 G HN 0.364 nan 8.290 nan 0.000 0.491 66 V N 0.729 120.637 119.914 -0.010 0.000 2.540 66 V HA 0.571 4.691 4.120 0.001 0.000 0.302 66 V C 0.288 176.371 176.094 -0.018 0.000 1.035 66 V CA -0.755 61.539 62.300 -0.010 0.000 0.873 66 V CB 1.403 33.235 31.823 0.015 0.000 0.992 66 V HN 0.630 nan 8.190 nan 0.000 0.428 67 V N 3.879 123.767 119.914 -0.044 0.000 2.637 67 V HA 0.298 4.419 4.120 0.001 0.000 0.296 67 V C 0.221 176.312 176.094 -0.005 0.000 1.046 67 V CA 0.110 62.360 62.300 -0.084 0.000 1.066 67 V CB 1.135 32.883 31.823 -0.126 0.000 0.968 67 V HN 1.009 nan 8.190 nan 0.000 0.483 68 E N 3.441 123.603 120.200 -0.064 0.000 2.278 68 E HA 0.473 4.823 4.350 0.001 0.000 0.272 68 E C -1.787 174.817 176.600 0.006 0.000 0.890 68 E CA -0.625 55.829 56.400 0.091 0.000 0.770 68 E CB 1.336 31.119 29.700 0.138 0.000 1.212 68 E HN 0.458 nan 8.360 nan 0.000 0.415 69 F N 2.238 122.257 119.950 0.115 0.000 2.399 69 F HA 0.360 4.888 4.527 0.001 0.000 0.334 69 F C 0.370 176.274 175.800 0.174 0.000 1.097 69 F CA -0.411 57.665 58.000 0.126 0.000 1.076 69 F CB 1.678 40.752 39.000 0.125 0.000 1.162 69 F HN 0.379 nan 8.300 nan 0.000 0.495 70 Q N 2.524 122.530 119.800 0.344 0.000 2.275 70 Q HA 0.183 4.524 4.340 0.001 0.000 0.266 70 Q C -1.808 174.362 176.000 0.283 0.000 1.002 70 Q CA -0.676 55.312 55.803 0.310 0.000 0.761 70 Q CB 1.544 30.513 28.738 0.386 0.000 1.255 70 Q HN 0.578 nan 8.270 nan 0.000 0.446 71 D N 3.615 124.144 120.400 0.215 0.000 2.380 71 D HA 0.167 4.808 4.640 0.001 0.000 0.230 71 D C -0.076 176.307 176.300 0.138 0.000 1.154 71 D CA -0.082 54.014 54.000 0.160 0.000 0.859 71 D CB 0.723 41.591 40.800 0.113 0.000 1.045 71 D HN 0.586 nan 8.370 nan 0.000 0.495 72 R N 2.425 123.023 120.500 0.164 0.000 2.480 72 R HA 0.231 4.571 4.340 0.001 0.000 0.277 72 R C 1.546 177.900 176.300 0.090 0.000 1.008 72 R CA 0.040 56.224 56.100 0.139 0.000 1.090 72 R CB 0.399 30.825 30.300 0.209 0.000 1.234 72 R HN 0.645 nan 8.270 nan 0.000 0.549 73 G N 2.314 111.149 108.800 0.059 0.000 2.692 73 G HA2 -0.463 3.497 3.960 0.001 0.000 0.339 73 G HA3 -0.463 3.497 3.960 0.001 0.000 0.339 73 G C 1.037 175.945 174.900 0.015 0.000 1.226 73 G CA 0.756 45.872 45.100 0.025 0.000 0.979 73 G HN 0.386 nan 8.290 nan 0.000 0.549 74 R N 1.108 121.619 120.500 0.018 0.000 2.152 74 R HA 0.078 4.419 4.340 0.001 0.000 0.232 74 R C 2.680 178.996 176.300 0.027 0.000 1.117 74 R CA 2.064 58.171 56.100 0.013 0.000 0.981 74 R CB -0.612 29.696 30.300 0.014 0.000 0.870 74 R HN 0.646 nan 8.270 nan 0.000 0.451 75 L N -0.297 120.963 121.223 0.062 0.000 2.478 75 L HA 0.099 4.439 4.340 0.001 0.000 0.223 75 L C 1.291 178.235 176.870 0.122 0.000 1.140 75 L CA 0.579 55.487 54.840 0.114 0.000 0.842 75 L CB -0.235 41.921 42.059 0.161 0.000 0.953 75 L HN 0.478 nan 8.230 nan 0.000 0.452 76 G N 0.369 109.193 108.800 0.040 0.000 2.447 76 G HA2 -0.132 3.828 3.960 0.001 0.000 0.220 76 G HA3 -0.132 3.828 3.960 0.001 0.000 0.220 76 G C -0.707 174.145 174.900 -0.080 0.000 1.261 76 G CA -0.867 44.180 45.100 -0.089 0.000 1.000 76 G HN 0.119 nan 8.290 nan 0.000 0.515 77 R N -0.339 120.003 120.500 -0.264 0.000 2.483 77 R HA 0.525 4.866 4.340 0.001 0.000 0.303 77 R C -1.323 174.879 176.300 -0.163 0.000 0.987 77 R CA -0.541 55.478 56.100 -0.134 0.000 0.881 77 R CB 1.413 31.540 30.300 -0.289 0.000 1.177 77 R HN 0.460 nan 8.270 nan 0.000 0.451 78 Y N 0.876 121.192 120.300 0.027 0.000 2.419 78 Y HA 0.463 5.014 4.550 0.001 0.000 0.328 78 Y C 0.345 176.068 175.900 -0.296 0.000 1.162 78 Y CA -0.905 57.119 58.100 -0.127 0.000 1.174 78 Y CB 1.634 39.956 38.460 -0.230 0.000 1.228 78 Y HN 0.129 nan 8.280 nan 0.000 0.473 79 V N 3.663 123.393 119.914 -0.305 0.000 2.444 79 V HA 0.342 4.463 4.120 0.001 0.000 0.294 79 V C -0.476 175.302 176.094 -0.526 0.000 1.022 79 V CA -0.841 61.155 62.300 -0.507 0.000 0.850 79 V CB 0.735 32.258 31.823 -0.500 0.000 0.992 79 V HN 0.758 nan 8.190 nan 0.000 0.426 80 H N 2.997 121.975 119.070 -0.154 0.000 2.616 80 H HA 0.705 5.262 4.556 0.001 0.000 0.353 80 H C -0.998 174.254 175.328 -0.127 0.000 1.170 80 H CA -0.768 55.220 56.048 -0.100 0.000 1.212 80 H CB 2.644 32.375 29.762 -0.052 0.000 1.653 80 H HN 0.366 nan 8.280 nan 0.000 0.537 81 V N 2.953 122.894 119.914 0.045 0.000 2.357 81 V HA 0.205 4.326 4.120 0.001 0.000 0.281 81 V C 0.250 176.350 176.094 0.010 0.000 1.015 81 V CA -0.686 61.611 62.300 -0.005 0.000 0.827 81 V CB 0.947 32.752 31.823 -0.030 0.000 1.018 81 V HN 0.566 nan 8.190 nan 0.000 0.432 82 R N 4.766 125.273 120.500 0.011 0.000 2.370 82 R HA 0.268 4.608 4.340 0.001 0.000 0.309 82 R C -2.454 173.845 176.300 -0.001 0.000 1.059 82 R CA -1.582 54.519 56.100 0.001 0.000 0.981 82 R CB 0.663 30.964 30.300 0.002 0.000 0.972 82 R HN 0.389 nan 8.270 nan 0.000 0.437 83 P HA -0.172 nan 4.420 nan 0.000 0.261 83 P C 0.744 178.044 177.300 -0.000 0.000 1.165 83 P CA 0.072 63.170 63.100 -0.002 0.000 0.759 83 P CB 0.420 32.117 31.700 -0.004 0.000 0.772 84 L N 4.030 125.254 121.223 0.001 0.000 1.951 84 L HA -0.119 4.222 4.340 0.001 0.000 0.222 84 L C 0.985 177.857 176.870 0.004 0.000 1.078 84 L CA 2.633 57.475 54.840 0.004 0.000 0.778 84 L CB -1.261 40.800 42.059 0.004 0.000 0.893 84 L HN 0.551 nan 8.230 nan 0.000 0.436 85 A N 0.000 122.822 122.820 0.003 0.000 2.254 85 A HA 0.000 4.321 4.320 0.001 0.000 0.244 85 A CA 0.000 52.038 52.037 0.002 0.000 0.836 85 A CB 0.000 19.002 19.000 0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486