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 3m0a_1_D DATA FIRST_RESID 25 DATA SEQUENCE MLSCELYRMS TYSTFPAGVP VSERSLARAG FYYTGVNDKV KCFCCGLMLD DATA SEQUENCE NWKRGDSPTE KHKKLYPSCR FVQS 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 25 M HA 0.000 nan 4.480 nan 0.000 0.000 25 M C 0.000 176.355 176.300 0.092 0.000 0.000 25 M CA 0.000 55.346 55.300 0.076 0.000 0.000 25 M CB 0.000 32.639 32.600 0.064 0.000 0.000 26 L N 0.768 122.082 121.223 0.151 0.000 2.591 26 L HA 0.852 5.192 4.340 -0.000 0.000 0.257 26 L C 0.245 177.200 176.870 0.142 0.000 0.935 26 L CA -0.270 54.629 54.840 0.097 0.000 0.873 26 L CB 1.673 43.737 42.059 0.009 0.000 1.397 26 L HN 1.103 nan 8.230 nan 0.000 0.414 27 S N 2.438 118.172 115.700 0.056 0.000 2.558 27 S HA 0.063 4.533 4.470 -0.000 0.000 0.288 27 S C 1.496 176.155 174.600 0.100 0.000 1.318 27 S CA 0.398 58.632 58.200 0.057 0.000 1.056 27 S CB 0.277 63.488 63.200 0.019 0.000 0.853 27 S HN 0.848 nan 8.310 nan 0.000 0.505 28 C N 3.200 122.528 119.300 0.046 0.000 2.385 28 C HA -0.127 4.333 4.460 -0.000 0.000 0.275 28 C C 2.640 177.600 174.990 -0.051 0.000 1.207 28 C CA 1.314 60.308 59.018 -0.039 0.000 1.760 28 C CB -1.855 25.739 27.740 -0.243 0.000 2.051 28 C HN 1.121 nan 8.230 nan 0.000 0.467 29 E N 0.513 120.680 120.200 -0.055 0.000 2.086 29 E HA -0.267 4.082 4.350 -0.000 0.000 0.205 29 E C 1.969 178.560 176.600 -0.016 0.000 1.027 29 E CA 1.590 57.971 56.400 -0.033 0.000 0.830 29 E CB -0.267 29.437 29.700 0.006 0.000 0.751 29 E HN 0.652 nan 8.360 nan 0.000 0.456 30 L N -0.405 120.799 121.223 -0.032 0.000 2.131 30 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 30 L C 2.384 179.180 176.870 -0.123 0.000 1.092 30 L CA 1.055 55.843 54.840 -0.088 0.000 0.759 30 L CB -0.447 41.523 42.059 -0.148 0.000 0.903 30 L HN 0.262 nan 8.230 nan 0.000 0.435 31 Y N 0.096 120.353 120.300 -0.071 0.000 2.181 31 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 31 Y C 2.806 178.664 175.900 -0.070 0.000 1.146 31 Y CA 1.303 59.354 58.100 -0.082 0.000 1.164 31 Y CB -0.146 38.241 38.460 -0.120 0.000 0.982 31 Y HN -0.005 nan 8.280 nan 0.000 0.515 32 R N -0.512 120.040 120.500 0.086 0.000 2.127 32 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 32 R C 2.296 178.724 176.300 0.213 0.000 1.134 32 R CA 1.719 57.887 56.100 0.112 0.000 0.975 32 R CB -0.336 30.014 30.300 0.083 0.000 0.865 32 R HN 0.398 nan 8.270 nan 0.000 0.447 33 M N 0.554 120.237 119.600 0.139 0.000 2.254 33 M HA -0.124 4.356 4.480 -0.000 0.000 0.265 33 M C 1.901 178.314 176.300 0.188 0.000 1.066 33 M CA 1.692 57.102 55.300 0.183 0.000 1.123 33 M CB 0.143 32.755 32.600 0.021 0.000 1.388 33 M HN 0.126 nan 8.290 nan 0.000 0.425 34 S N -0.994 114.749 115.700 0.073 0.000 2.423 34 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 34 S C 1.773 176.413 174.600 0.067 0.000 1.014 34 S CA 1.371 59.595 58.200 0.040 0.000 0.965 34 S CB -1.447 61.743 63.200 -0.017 0.000 0.785 34 S HN 0.689 nan 8.310 nan 0.000 0.495 35 T N -2.011 112.573 114.554 0.049 0.000 3.098 35 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 35 T C 1.015 175.695 174.700 -0.034 0.000 1.145 35 T CA 0.378 62.471 62.100 -0.012 0.000 1.092 35 T CB -0.850 67.969 68.868 -0.081 0.000 0.908 35 T HN 0.527 nan 8.240 nan 0.000 0.526 36 Y N 2.198 122.536 120.300 0.064 0.000 2.529 36 Y HA 0.152 4.702 4.550 -0.000 0.000 0.290 36 Y C 2.659 178.591 175.900 0.054 0.000 1.177 36 Y CA 0.135 58.221 58.100 -0.024 0.000 1.305 36 Y CB -0.272 38.028 38.460 -0.267 0.000 1.047 36 Y HN 0.388 nan 8.280 nan 0.000 0.522 37 S N -1.251 114.549 115.700 0.167 0.000 2.440 37 S HA -0.203 4.267 4.470 -0.000 0.000 0.238 37 S C 1.711 176.400 174.600 0.148 0.000 1.010 37 S CA 1.685 59.962 58.200 0.130 0.000 0.972 37 S CB -0.924 62.329 63.200 0.089 0.000 0.774 37 S HN 0.534 nan 8.310 nan 0.000 0.501 38 T N -2.297 112.383 114.554 0.211 0.000 3.069 38 T HA 0.338 4.688 4.350 -0.000 0.000 0.252 38 T C 0.184 175.034 174.700 0.250 0.000 1.053 38 T CA -0.666 61.576 62.100 0.238 0.000 0.964 38 T CB -0.558 68.505 68.868 0.325 0.000 1.005 38 T HN 0.210 nan 8.240 nan 0.000 0.532 39 F N 5.363 125.255 119.950 -0.097 0.000 2.623 39 F HA 0.266 4.793 4.527 -0.000 0.000 0.383 39 F C -1.645 174.073 175.800 -0.135 0.000 1.077 39 F CA -2.629 55.136 58.000 -0.392 0.000 1.268 39 F CB 0.369 39.184 39.000 -0.308 0.000 1.053 39 F HN 0.041 nan 8.300 nan 0.000 0.571 40 P HA 0.203 nan 4.420 nan 0.000 0.271 40 P C -1.107 176.037 177.300 -0.259 0.000 1.216 40 P CA -0.396 62.532 63.100 -0.286 0.000 0.776 40 P CB 0.724 32.253 31.700 -0.284 0.000 0.881 41 A N 2.000 124.754 122.820 -0.111 0.000 2.366 41 A HA 0.493 4.813 4.320 -0.000 0.000 0.249 41 A C 1.464 179.009 177.584 -0.065 0.000 1.084 41 A CA 0.371 52.372 52.037 -0.059 0.000 0.794 41 A CB -0.996 17.990 19.000 -0.023 0.000 1.034 41 A HN 0.889 nan 8.150 nan 0.000 0.491 42 G N -0.650 108.130 108.800 -0.033 0.000 2.189 42 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.267 42 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.267 42 G C 0.531 175.417 174.900 -0.023 0.000 0.975 42 G CA 0.353 45.439 45.100 -0.023 0.000 0.644 42 G HN 1.940 nan 8.290 nan 0.000 0.537 43 V N 2.809 122.694 119.914 -0.048 0.000 2.509 43 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 43 V C -0.160 175.955 176.094 0.036 0.000 1.014 43 V CA -0.326 61.966 62.300 -0.013 0.000 1.127 43 V CB 1.098 32.882 31.823 -0.066 0.000 0.925 43 V HN 0.248 nan 8.190 nan 0.000 0.480 44 P HA 0.186 nan 4.420 nan 0.000 0.249 44 P C -0.420 176.896 177.300 0.028 0.000 1.544 44 P CA 0.128 63.252 63.100 0.040 0.000 0.932 44 P CB 0.207 31.939 31.700 0.053 0.000 1.524 45 V N -0.776 119.138 119.914 0.000 0.000 2.914 45 V HA 0.304 4.424 4.120 -0.000 0.000 0.314 45 V C 0.474 176.469 176.094 -0.165 0.000 1.084 45 V CA -0.798 61.440 62.300 -0.102 0.000 0.963 45 V CB 2.050 33.737 31.823 -0.227 0.000 1.025 45 V HN -0.067 nan 8.190 nan 0.000 0.432 46 S N 1.166 116.741 115.700 -0.209 0.000 2.531 46 S HA 0.130 4.600 4.470 -0.000 0.000 0.279 46 S C 1.017 175.356 174.600 -0.436 0.000 1.305 46 S CA -0.273 57.784 58.200 -0.238 0.000 1.058 46 S CB 0.790 63.880 63.200 -0.184 0.000 0.899 46 S HN 0.835 nan 8.310 nan 0.000 0.493 47 E N 2.947 122.841 120.200 -0.510 0.000 2.049 47 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 47 E C 2.104 178.266 176.600 -0.731 0.000 1.007 47 E CA 1.534 57.376 56.400 -0.930 0.000 0.809 47 E CB -0.116 29.162 29.700 -0.705 0.000 0.749 47 E HN 0.625 nan 8.360 nan 0.000 0.450 48 R N 0.505 120.766 120.500 -0.398 0.000 2.113 48 R HA -0.221 4.118 4.340 -0.000 0.000 0.244 48 R C 2.367 178.542 176.300 -0.207 0.000 1.142 48 R CA 2.069 58.021 56.100 -0.247 0.000 0.953 48 R CB -0.392 29.816 30.300 -0.154 0.000 0.860 48 R HN 0.338 nan 8.270 nan 0.000 0.438 49 S N 0.058 115.628 115.700 -0.215 0.000 2.406 49 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 49 S C 2.096 176.612 174.600 -0.139 0.000 1.020 49 S CA 0.906 59.020 58.200 -0.142 0.000 0.965 49 S CB -0.346 62.778 63.200 -0.127 0.000 0.798 49 S HN 0.360 nan 8.310 nan 0.000 0.488 50 L N 1.662 122.695 121.223 -0.316 0.000 1.976 50 L HA -0.028 4.311 4.340 -0.000 0.000 0.209 50 L C 3.290 180.202 176.870 0.070 0.000 1.071 50 L CA 1.451 56.159 54.840 -0.220 0.000 0.746 50 L CB -0.993 40.715 42.059 -0.585 0.000 0.890 50 L HN 0.459 nan 8.230 nan 0.000 0.432 51 A N -0.062 122.705 122.820 -0.089 0.000 1.940 51 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 51 A C 2.420 180.054 177.584 0.084 0.000 1.176 51 A CA 1.995 54.086 52.037 0.089 0.000 0.631 51 A CB -0.662 18.362 19.000 0.040 0.000 0.814 51 A HN 0.379 nan 8.150 nan 0.000 0.446 52 R N -0.326 120.205 120.500 0.051 0.000 2.096 52 R HA -0.054 4.285 4.340 -0.000 0.000 0.235 52 R C 1.978 178.418 176.300 0.233 0.000 1.127 52 R CA 1.367 57.533 56.100 0.110 0.000 0.968 52 R CB -0.372 29.962 30.300 0.057 0.000 0.861 52 R HN 0.410 nan 8.270 nan 0.000 0.440 53 A N -0.607 122.363 122.820 0.249 0.000 2.239 53 A HA 0.186 4.506 4.320 -0.000 0.000 0.209 53 A C 1.287 179.083 177.584 0.353 0.000 1.171 53 A CA 0.833 53.083 52.037 0.355 0.000 0.768 53 A CB -0.235 19.035 19.000 0.449 0.000 0.790 53 A HN 0.619 nan 8.150 nan 0.000 0.478 54 G N -2.583 106.331 108.800 0.191 0.000 2.148 54 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.203 54 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.203 54 G C -0.217 174.562 174.900 -0.201 0.000 0.993 54 G CA -0.100 44.928 45.100 -0.120 0.000 0.661 54 G HN 0.288 nan 8.290 nan 0.000 0.518 55 F N 0.800 120.830 119.950 0.134 0.000 2.469 55 F HA 0.729 5.256 4.527 -0.000 0.000 0.332 55 F C 0.558 176.471 175.800 0.187 0.000 1.103 55 F CA -1.455 56.585 58.000 0.066 0.000 0.979 55 F CB 1.179 40.221 39.000 0.070 0.000 1.137 55 F HN 0.273 nan 8.300 nan 0.000 0.463 56 Y N 0.632 121.115 120.300 0.305 0.000 2.621 56 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 56 Y C -1.186 174.688 175.900 -0.043 0.000 1.074 56 Y CA -1.844 56.309 58.100 0.088 0.000 1.149 56 Y CB 0.600 39.074 38.460 0.022 0.000 1.302 56 Y HN 0.531 nan 8.280 nan 0.000 0.501 57 Y N 1.882 122.001 120.300 -0.301 0.000 2.309 57 Y HA 0.236 4.786 4.550 -0.000 0.000 0.327 57 Y C 1.356 177.311 175.900 0.092 0.000 1.172 57 Y CA -0.510 57.407 58.100 -0.306 0.000 1.280 57 Y CB 1.704 39.788 38.460 -0.626 0.000 1.234 57 Y HN 0.910 nan 8.280 nan 0.000 0.512 58 T N 0.184 114.583 114.554 -0.258 0.000 3.054 58 T HA 0.232 4.582 4.350 -0.000 0.000 0.259 58 T C 1.346 175.684 174.700 -0.604 0.000 1.092 58 T CA 0.553 62.486 62.100 -0.277 0.000 1.121 58 T CB -0.338 68.460 68.868 -0.116 0.000 0.912 58 T HN 1.367 nan 8.240 nan 0.000 0.489 59 G N 0.260 108.144 108.800 -1.527 0.000 2.157 59 G HA2 0.065 4.025 3.960 -0.000 0.000 0.239 59 G HA3 0.065 4.025 3.960 -0.000 0.000 0.239 59 G C 0.133 174.820 174.900 -0.354 0.000 0.982 59 G CA -0.048 44.522 45.100 -0.883 0.000 0.650 59 G HN 1.412 nan 8.290 nan 0.000 0.527 60 V N -0.526 119.221 119.914 -0.278 0.000 2.378 60 V HA 0.718 4.838 4.120 -0.000 0.000 0.288 60 V C 0.809 176.980 176.094 0.128 0.000 1.016 60 V CA 0.260 62.544 62.300 -0.026 0.000 0.840 60 V CB 0.789 32.598 31.823 -0.024 0.000 0.994 60 V HN 0.445 nan 8.190 nan 0.000 0.431 61 N N 3.910 122.691 118.700 0.136 0.000 1.188 61 N HA -0.254 4.486 4.740 -0.000 0.000 0.128 61 N C 0.575 176.187 175.510 0.169 0.000 0.759 61 N CA 2.015 55.132 53.050 0.111 0.000 0.905 61 N CB -0.382 38.149 38.487 0.074 0.000 1.156 61 N HN 1.152 nan 8.380 nan 0.000 0.553 62 D N 0.720 121.212 120.400 0.152 0.000 2.593 62 D HA 0.141 4.781 4.640 -0.000 0.000 0.241 62 D C -0.016 176.610 176.300 0.544 0.000 1.257 62 D CA -0.060 54.070 54.000 0.217 0.000 0.828 62 D CB -0.198 40.632 40.800 0.049 0.000 1.049 62 D HN 0.399 nan 8.370 nan 0.000 0.490 63 K N 1.091 121.756 120.400 0.441 0.000 2.339 63 K HA 0.309 4.628 4.320 -0.000 0.000 0.286 63 K C -0.061 176.796 176.600 0.429 0.000 1.050 63 K CA -0.471 56.015 56.287 0.331 0.000 0.956 63 K CB 1.038 33.627 32.500 0.149 0.000 0.990 63 K HN 0.090 nan 8.250 nan 0.000 0.475 64 V N 0.483 120.605 119.914 0.347 0.000 3.113 64 V HA 0.671 4.791 4.120 -0.000 0.000 0.316 64 V C -1.148 174.984 176.094 0.064 0.000 1.125 64 V CA -0.960 61.485 62.300 0.242 0.000 1.026 64 V CB 1.844 33.829 31.823 0.270 0.000 1.080 64 V HN 0.821 nan 8.190 nan 0.000 0.444 65 K N 1.209 121.575 120.400 -0.058 0.000 2.513 65 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 65 K C -1.191 175.298 176.600 -0.185 0.000 0.939 65 K CA -0.483 55.715 56.287 -0.148 0.000 0.793 65 K CB 1.927 34.199 32.500 -0.379 0.000 1.241 65 K HN 1.171 nan 8.250 nan 0.000 0.431 66 C N 6.525 125.834 119.300 0.015 0.000 2.566 66 C HA 0.235 4.694 4.460 -0.000 0.000 0.393 66 C C 1.813 176.704 174.990 -0.165 0.000 1.309 66 C CA -0.599 58.275 59.018 -0.239 0.000 1.801 66 C CB -1.633 25.816 27.740 -0.484 0.000 2.493 66 C HN 0.938 nan 8.230 nan 0.000 0.575 67 F N 3.643 123.497 119.950 -0.161 0.000 2.307 67 F HA -0.029 4.498 4.527 -0.000 0.000 0.301 67 F C 1.851 177.629 175.800 -0.036 0.000 1.076 67 F CA 1.483 59.523 58.000 0.067 0.000 1.383 67 F CB -0.718 38.352 39.000 0.116 0.000 1.055 67 F HN 0.612 nan 8.300 nan 0.000 0.526 68 C N 0.783 119.396 119.300 -1.144 0.000 2.602 68 C HA 0.002 4.462 4.460 -0.000 0.000 0.282 68 C C 3.045 177.768 174.990 -0.445 0.000 1.313 68 C CA 0.833 59.269 59.018 -0.969 0.000 1.699 68 C CB -1.010 26.154 27.740 -0.960 0.000 2.124 68 C HN 0.795 nan 8.230 nan 0.000 0.509 69 C N -0.251 118.811 119.300 -0.397 0.000 2.912 69 C HA 0.572 5.031 4.460 -0.000 0.000 0.274 69 C C 1.892 176.668 174.990 -0.357 0.000 1.248 69 C CA 0.596 59.345 59.018 -0.449 0.000 1.694 69 C CB -0.863 26.398 27.740 -0.798 0.000 2.024 69 C HN 1.090 nan 8.230 nan 0.000 0.605 70 G N 0.807 109.466 108.800 -0.234 0.000 2.157 70 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.248 70 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.248 70 G C -0.220 174.634 174.900 -0.078 0.000 0.979 70 G CA 0.242 45.270 45.100 -0.121 0.000 0.650 70 G HN 0.920 nan 8.290 nan 0.000 0.529 71 L N 1.016 122.183 121.223 -0.094 0.000 2.477 71 L HA 0.722 5.062 4.340 -0.000 0.000 0.272 71 L C 0.534 177.460 176.870 0.095 0.000 1.157 71 L CA 0.208 55.068 54.840 0.033 0.000 0.889 71 L CB 0.496 42.612 42.059 0.095 0.000 1.158 71 L HN 0.241 nan 8.230 nan 0.000 0.473 72 M N 6.338 125.966 119.600 0.047 0.000 2.149 72 M HA 0.475 4.955 4.480 -0.000 0.000 0.342 72 M C -1.140 175.127 176.300 -0.055 0.000 1.068 72 M CA -0.129 55.174 55.300 0.005 0.000 0.991 72 M CB 1.108 33.707 32.600 -0.001 0.000 1.596 72 M HN 0.532 nan 8.290 nan 0.000 0.439 73 L N 3.501 124.647 121.223 -0.128 0.000 2.362 73 L HA 0.670 5.010 4.340 -0.000 0.000 0.271 73 L C -0.755 175.968 176.870 -0.246 0.000 1.002 73 L CA -0.793 53.866 54.840 -0.301 0.000 0.818 73 L CB 1.874 43.599 42.059 -0.558 0.000 1.298 73 L HN 0.674 nan 8.230 nan 0.000 0.420 74 D N 0.615 120.796 120.400 -0.366 0.000 2.867 74 D HA 0.181 4.821 4.640 -0.000 0.000 0.308 74 D C -0.247 175.824 176.300 -0.381 0.000 1.202 74 D CA -0.722 53.137 54.000 -0.235 0.000 1.035 74 D CB 0.483 41.276 40.800 -0.013 0.000 1.427 74 D HN 0.340 nan 8.370 nan 0.000 0.570 75 N N -0.676 117.949 118.700 -0.125 0.000 2.667 75 N HA -0.184 4.556 4.740 -0.000 0.000 0.263 75 N C -1.558 173.897 175.510 -0.093 0.000 1.038 75 N CA 0.221 53.224 53.050 -0.078 0.000 0.749 75 N CB -1.204 37.226 38.487 -0.095 0.000 0.892 75 N HN 0.379 nan 8.380 nan 0.000 0.546 76 W N 0.563 121.865 121.300 0.002 0.000 2.238 76 W HA 0.498 5.158 4.660 0.000 0.000 0.321 76 W C 1.118 177.640 176.519 0.005 0.000 1.293 76 W CA 0.268 57.618 57.345 0.007 0.000 1.204 76 W CB 0.308 29.788 29.460 0.032 0.000 1.167 76 W HN 0.340 nan 8.180 nan 0.000 0.553 77 K N 1.383 121.908 120.400 0.210 0.000 2.280 77 K HA 0.940 5.260 4.320 -0.000 0.000 0.234 77 K C 0.170 176.851 176.600 0.136 0.000 1.028 77 K CA -0.590 55.776 56.287 0.130 0.000 0.882 77 K CB -0.103 32.438 32.500 0.069 0.000 1.194 77 K HN 0.714 nan 8.250 nan 0.000 0.458 78 R N -0.616 119.937 120.500 0.088 0.000 2.734 78 R HA 0.487 4.826 4.340 -0.000 0.000 0.266 78 R C 1.737 178.082 176.300 0.075 0.000 1.044 78 R CA 0.916 57.059 56.100 0.072 0.000 1.128 78 R CB -1.097 29.231 30.300 0.047 0.000 1.010 78 R HN 2.501 nan 8.270 nan 0.000 0.461 79 G N 0.399 109.239 108.800 0.067 0.000 2.205 79 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.269 79 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.269 79 G C 0.060 175.014 174.900 0.090 0.000 0.977 79 G CA 0.747 45.886 45.100 0.065 0.000 0.652 79 G HN 0.969 nan 8.290 nan 0.000 0.539 80 D N 0.353 120.831 120.400 0.131 0.000 2.525 80 D HA 0.419 5.059 4.640 -0.000 0.000 0.235 80 D C 0.454 176.876 176.300 0.203 0.000 1.137 80 D CA 1.278 55.399 54.000 0.201 0.000 0.868 80 D CB 0.905 41.917 40.800 0.353 0.000 1.180 80 D HN 0.191 nan 8.370 nan 0.000 0.465 81 S N 2.625 118.453 115.700 0.213 0.000 2.566 81 S HA 0.383 4.853 4.470 -0.000 0.000 0.324 81 S C -1.920 172.863 174.600 0.305 0.000 1.081 81 S CA -1.732 56.586 58.200 0.196 0.000 1.105 81 S CB 1.222 64.506 63.200 0.139 0.000 0.981 81 S HN 0.117 nan 8.310 nan 0.000 0.464 82 P HA -0.084 nan 4.420 nan 0.000 0.215 82 P C 1.432 179.039 177.300 0.511 0.000 1.153 82 P CA 1.338 64.717 63.100 0.465 0.000 0.853 82 P CB -0.113 31.675 31.700 0.145 0.000 0.788 83 T N -0.816 113.942 114.554 0.341 0.000 2.607 83 T HA -0.252 4.097 4.350 -0.000 0.000 0.267 83 T C 2.042 176.899 174.700 0.261 0.000 1.049 83 T CA 2.331 64.602 62.100 0.285 0.000 1.162 83 T CB -1.303 67.664 68.868 0.165 0.000 0.863 83 T HN 0.261 nan 8.240 nan 0.000 0.424 84 E N 1.950 122.274 120.200 0.207 0.000 2.012 84 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 84 E C 1.972 178.699 176.600 0.213 0.000 1.007 84 E CA 2.037 58.539 56.400 0.170 0.000 0.816 84 E CB -0.936 28.841 29.700 0.128 0.000 0.762 84 E HN 0.644 nan 8.360 nan 0.000 0.451 85 K N -1.011 119.535 120.400 0.244 0.000 2.173 85 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 85 K C 2.151 178.944 176.600 0.322 0.000 1.046 85 K CA 1.819 58.243 56.287 0.229 0.000 0.929 85 K CB -0.399 32.218 32.500 0.195 0.000 0.720 85 K HN 0.743 nan 8.250 nan 0.000 0.453 86 H N -0.780 118.490 119.070 0.334 0.000 2.253 86 H HA -0.177 4.378 4.556 -0.000 0.000 0.299 86 H C 2.328 177.789 175.328 0.220 0.000 1.064 86 H CA 2.175 58.437 56.048 0.357 0.000 1.264 86 H CB 0.091 30.066 29.762 0.356 0.000 1.371 86 H HN 0.207 nan 8.280 nan 0.000 0.493 87 K N 1.414 121.948 120.400 0.223 0.000 2.052 87 K HA -0.274 4.046 4.320 -0.000 0.000 0.215 87 K C 2.085 178.757 176.600 0.120 0.000 1.053 87 K CA 2.241 58.588 56.287 0.101 0.000 0.934 87 K CB -0.960 31.575 32.500 0.057 0.000 0.717 87 K HN 0.434 nan 8.250 nan 0.000 0.450 88 K N -0.725 119.753 120.400 0.130 0.000 2.160 88 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 88 K C 2.072 178.738 176.600 0.111 0.000 1.047 88 K CA 1.637 57.985 56.287 0.102 0.000 0.930 88 K CB -0.131 32.424 32.500 0.092 0.000 0.720 88 K HN 0.277 nan 8.250 nan 0.000 0.450 89 L N -1.894 119.434 121.223 0.175 0.000 2.556 89 L HA 0.117 4.456 4.340 -0.000 0.000 0.226 89 L C -0.259 176.758 176.870 0.246 0.000 1.089 89 L CA 0.385 55.335 54.840 0.183 0.000 0.864 89 L CB 0.546 42.721 42.059 0.193 0.000 1.067 89 L HN 0.097 nan 8.230 nan 0.000 0.477 90 Y N -0.750 119.617 120.300 0.112 0.000 2.577 90 Y HA 0.177 4.727 4.550 -0.000 0.000 0.294 90 Y C -2.262 173.663 175.900 0.041 0.000 1.120 90 Y CA -0.994 57.160 58.100 0.090 0.000 1.411 90 Y CB 0.995 39.541 38.460 0.143 0.000 1.148 90 Y HN -0.072 nan 8.280 nan 0.000 0.515 91 P HA 0.004 nan 4.420 nan 0.000 0.245 91 P C 1.041 178.386 177.300 0.074 0.000 1.206 91 P CA 0.950 64.096 63.100 0.077 0.000 0.781 91 P CB 0.356 32.071 31.700 0.026 0.000 0.994 92 S N -1.746 114.024 115.700 0.116 0.000 2.603 92 S HA -0.046 4.424 4.470 -0.000 0.000 0.229 92 S C 0.991 175.695 174.600 0.174 0.000 0.972 92 S CA -0.301 57.963 58.200 0.107 0.000 0.935 92 S CB -1.625 61.599 63.200 0.041 0.000 0.769 92 S HN 0.223 nan 8.310 nan 0.000 0.536 93 C N 3.300 122.723 119.300 0.204 0.000 2.624 93 C HA 0.584 5.044 4.460 -0.000 0.000 0.397 93 C C 2.230 177.224 174.990 0.007 0.000 1.331 93 C CA 0.154 59.219 59.018 0.077 0.000 1.716 93 C CB -0.929 26.788 27.740 -0.037 0.000 2.452 93 C HN 0.694 nan 8.230 nan 0.000 0.586 94 R N 4.014 124.521 120.500 0.011 0.000 2.133 94 R HA -0.195 4.145 4.340 -0.000 0.000 0.247 94 R C 1.664 177.979 176.300 0.025 0.000 1.151 94 R CA 2.476 58.583 56.100 0.012 0.000 0.971 94 R CB -1.431 28.878 30.300 0.016 0.000 0.866 94 R HN 0.944 nan 8.270 nan 0.000 0.447 95 F N 0.043 119.913 119.950 -0.133 0.000 2.098 95 F HA -0.029 4.497 4.527 -0.000 0.000 0.294 95 F C 2.402 178.131 175.800 -0.118 0.000 1.107 95 F CA 1.475 59.417 58.000 -0.096 0.000 1.234 95 F CB -0.579 38.348 39.000 -0.121 0.000 1.002 95 F HN 0.025 nan 8.300 nan 0.000 0.472 96 V N 0.364 120.117 119.914 -0.269 0.000 2.568 96 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 96 V C 2.240 178.149 176.094 -0.308 0.000 1.072 96 V CA 2.182 64.222 62.300 -0.433 0.000 1.084 96 V CB -0.499 31.020 31.823 -0.506 0.000 0.676 96 V HN 0.485 nan 8.190 nan 0.000 0.469 97 Q N 0.513 120.186 119.800 -0.211 0.000 2.290 97 Q HA -0.138 4.201 4.340 -0.000 0.000 0.211 97 Q C 1.609 177.510 176.000 -0.164 0.000 0.991 97 Q CA 1.729 57.448 55.803 -0.140 0.000 0.893 97 Q CB -0.291 28.394 28.738 -0.088 0.000 0.913 97 Q HN 0.724 nan 8.270 nan 0.000 0.428 98 S N 0.000 115.543 115.700 -0.262 0.000 0.000 98 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 98 S CA 0.000 58.056 58.200 -0.240 0.000 0.000 98 S CB 0.000 63.035 63.200 -0.275 0.000 0.000 98 S HN 0.000 nan 8.310 nan 0.000 0.000