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 3gtq_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSc GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCcRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.455 55.300 0.258 0.000 0.988 1 M CB 0.000 32.691 32.600 0.151 0.000 1.302 2 I N 1.381 122.026 120.570 0.126 0.000 9.048 2 I HA -0.214 3.954 4.170 -0.002 0.000 0.126 2 I C -0.504 175.292 176.117 -0.535 0.000 1.834 2 I CA 0.423 61.659 61.300 -0.108 0.000 2.085 2 I CB 0.444 38.394 38.000 -0.084 0.000 3.888 2 I HN 0.391 nan 8.210 nan 0.000 0.184 3 V N 7.398 126.850 119.914 -0.770 0.000 2.529 3 V HA 0.209 4.327 4.120 -0.002 0.000 0.292 3 V C -1.787 174.002 176.094 -0.508 0.000 1.028 3 V CA -0.861 60.858 62.300 -0.969 0.000 1.074 3 V CB -0.086 31.379 31.823 -0.597 0.000 0.958 3 V HN 0.564 nan 8.190 nan 0.000 0.481 4 P HA 0.215 nan 4.420 nan 0.000 0.271 4 P C -0.215 176.959 177.300 -0.211 0.000 1.216 4 P CA -0.208 62.724 63.100 -0.279 0.000 0.776 4 P CB 0.471 31.975 31.700 -0.327 0.000 0.881 5 V N 4.145 123.981 119.914 -0.130 0.000 2.963 5 V HA 0.101 4.220 4.120 -0.002 0.000 0.306 5 V C 0.840 176.870 176.094 -0.106 0.000 1.077 5 V CA -0.399 61.847 62.300 -0.090 0.000 1.124 5 V CB -0.739 31.054 31.823 -0.050 0.000 0.987 5 V HN 0.660 nan 8.190 nan 0.000 0.487 6 R N 0.050 120.496 120.500 -0.090 0.000 1.470 6 R HA -0.186 4.153 4.340 -0.002 0.000 0.352 6 R C -0.209 175.987 176.300 -0.172 0.000 1.354 6 R CA 0.574 56.619 56.100 -0.092 0.000 1.395 6 R CB -1.097 29.177 30.300 -0.042 0.000 3.779 6 R HN 1.065 nan 8.270 nan 0.000 0.415 7 C N 4.161 123.359 119.300 -0.171 0.000 2.273 7 C HA 0.441 4.899 4.460 -0.002 0.000 0.328 7 C C 1.888 176.787 174.990 -0.151 0.000 1.275 7 C CA -0.805 58.049 59.018 -0.273 0.000 1.704 7 C CB -0.551 27.069 27.740 -0.200 0.000 2.326 7 C HN 0.737 nan 8.230 nan 0.000 0.517 8 F N 3.436 123.364 119.950 -0.035 0.000 2.106 8 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 8 F C 2.569 178.351 175.800 -0.031 0.000 1.082 8 F CA 1.927 59.909 58.000 -0.030 0.000 1.244 8 F CB -0.281 38.705 39.000 -0.023 0.000 0.997 8 F HN 0.789 nan 8.300 nan 0.000 0.486 9 S N -2.430 113.343 115.700 0.122 0.000 2.511 9 S HA 0.030 4.499 4.470 -0.002 0.000 0.214 9 S C 1.333 175.933 174.600 -0.000 0.000 0.997 9 S CA 0.135 58.370 58.200 0.059 0.000 0.908 9 S CB -0.108 63.117 63.200 0.040 0.000 0.803 9 S HN 0.599 nan 8.310 nan 0.000 0.504 10 c N -0.147 118.440 118.600 -0.022 0.000 2.638 10 c HA 0.736 5.304 4.570 -0.002 0.000 0.470 10 c C 1.934 176.005 174.090 -0.032 0.000 1.382 10 c CA 0.801 57.103 56.329 -0.044 0.000 2.604 10 c CB 0.437 42.897 42.510 -0.083 0.000 2.937 10 c HN 0.831 nan 8.230 nan 0.000 0.556 11 G N 0.937 109.715 108.800 -0.036 0.000 2.296 11 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.188 11 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.188 11 G C -0.024 174.854 174.900 -0.037 0.000 1.000 11 G CA 0.172 45.255 45.100 -0.027 0.000 0.672 11 G HN 0.698 nan 8.290 nan 0.000 0.483 12 K N 2.207 122.579 120.400 -0.047 0.000 2.430 12 K HA 0.388 4.707 4.320 -0.002 0.000 0.280 12 K C 1.409 177.978 176.600 -0.051 0.000 1.063 12 K CA 0.249 56.509 56.287 -0.044 0.000 1.071 12 K CB 0.516 32.987 32.500 -0.047 0.000 0.899 12 K HN 0.712 nan 8.250 nan 0.000 0.473 13 V N 3.201 123.093 119.914 -0.038 0.000 2.621 13 V HA -0.086 4.032 4.120 -0.002 0.000 0.300 13 V C 0.779 176.849 176.094 -0.040 0.000 1.031 13 V CA 0.082 62.360 62.300 -0.037 0.000 1.210 13 V CB 0.059 31.869 31.823 -0.021 0.000 0.864 13 V HN 0.582 nan 8.190 nan 0.000 0.477 14 V N 2.039 121.918 119.914 -0.058 0.000 3.556 14 V HA 0.345 4.464 4.120 -0.002 0.000 0.287 14 V C 2.208 178.291 176.094 -0.018 0.000 1.422 14 V CA 0.650 62.921 62.300 -0.047 0.000 1.038 14 V CB -0.495 31.275 31.823 -0.088 0.000 0.850 14 V HN 0.929 nan 8.190 nan 0.000 0.437 15 G N 2.726 111.506 108.800 -0.032 0.000 2.586 15 G HA2 -0.334 3.624 3.960 -0.002 0.000 0.218 15 G HA3 -0.334 3.624 3.960 -0.002 0.000 0.218 15 G C 1.238 176.170 174.900 0.054 0.000 1.216 15 G CA 1.546 46.638 45.100 -0.013 0.000 0.786 15 G HN 0.677 nan 8.290 nan 0.000 0.583 16 D N 0.883 121.311 120.400 0.046 0.000 2.190 16 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 16 D C 2.081 178.442 176.300 0.102 0.000 0.992 16 D CA 1.299 55.339 54.000 0.066 0.000 0.854 16 D CB -0.341 40.484 40.800 0.041 0.000 0.936 16 D HN 0.258 nan 8.370 nan 0.000 0.462 17 K N 0.110 120.573 120.400 0.105 0.000 2.209 17 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 17 K C 1.718 178.441 176.600 0.205 0.000 1.048 17 K CA 0.545 56.906 56.287 0.123 0.000 0.940 17 K CB -0.397 32.153 32.500 0.084 0.000 0.729 17 K HN 0.392 nan 8.250 nan 0.000 0.451 18 W N 1.915 123.248 121.300 0.054 0.000 2.309 18 W HA -0.281 4.378 4.660 -0.002 0.000 0.326 18 W C 1.453 178.057 176.519 0.142 0.000 1.222 18 W CA 1.502 58.915 57.345 0.113 0.000 1.237 18 W CB -0.138 29.376 29.460 0.090 0.000 1.180 18 W HN 0.080 nan 8.180 nan 0.000 0.456 19 E N 0.346 120.634 120.200 0.146 0.000 2.187 19 E HA -0.203 4.145 4.350 -0.002 0.000 0.199 19 E C 2.102 178.658 176.600 -0.072 0.000 1.004 19 E CA 2.012 58.406 56.400 -0.009 0.000 0.813 19 E CB -0.419 29.340 29.700 0.097 0.000 0.736 19 E HN 0.284 nan 8.360 nan 0.000 0.468 20 S N 0.356 116.052 115.700 -0.007 0.000 2.345 20 S HA -0.167 4.301 4.470 -0.002 0.000 0.220 20 S C 1.791 176.364 174.600 -0.045 0.000 1.031 20 S CA 1.035 59.229 58.200 -0.011 0.000 0.996 20 S CB -0.700 62.521 63.200 0.035 0.000 0.882 20 S HN 0.360 nan 8.310 nan 0.000 0.445 21 Y N 2.283 122.480 120.300 -0.171 0.000 2.181 21 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 21 Y C 1.821 177.553 175.900 -0.280 0.000 1.179 21 Y CA 1.058 59.030 58.100 -0.214 0.000 1.179 21 Y CB -0.577 37.736 38.460 -0.246 0.000 0.973 21 Y HN 0.096 nan 8.280 nan 0.000 0.519 22 L N 0.437 121.376 121.223 -0.472 0.000 2.093 22 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 22 L C 2.144 178.809 176.870 -0.342 0.000 1.085 22 L CA 1.600 56.135 54.840 -0.510 0.000 0.755 22 L CB -0.788 41.008 42.059 -0.438 0.000 0.904 22 L HN 0.258 nan 8.230 nan 0.000 0.435 23 N N 0.039 118.599 118.700 -0.234 0.000 2.109 23 N HA -0.072 4.666 4.740 -0.002 0.000 0.188 23 N C 1.485 176.903 175.510 -0.153 0.000 1.034 23 N CA 1.148 54.104 53.050 -0.158 0.000 0.846 23 N CB -0.474 37.952 38.487 -0.102 0.000 1.010 23 N HN 0.243 nan 8.380 nan 0.000 0.425 24 L N 0.061 121.196 121.223 -0.147 0.000 2.737 24 L HA 0.197 4.535 4.340 -0.002 0.000 0.246 24 L C 1.557 178.321 176.870 -0.177 0.000 1.153 24 L CA 0.668 55.434 54.840 -0.122 0.000 0.920 24 L CB -0.892 41.123 42.059 -0.073 0.000 1.090 24 L HN 0.067 nan 8.230 nan 0.000 0.430 25 L N -0.594 120.470 121.223 -0.264 0.000 2.357 25 L HA 0.108 4.447 4.340 -0.002 0.000 0.211 25 L C 2.226 178.984 176.870 -0.187 0.000 1.075 25 L CA 0.852 55.517 54.840 -0.292 0.000 0.830 25 L CB 0.294 42.067 42.059 -0.477 0.000 0.996 25 L HN 0.653 nan 8.230 nan 0.000 0.467 26 Q N -1.851 117.852 119.800 -0.163 0.000 2.104 26 Q HA -0.009 4.330 4.340 -0.002 0.000 0.240 26 Q C 1.144 177.090 176.000 -0.091 0.000 0.743 26 Q CA -0.212 55.518 55.803 -0.121 0.000 0.920 26 Q CB 0.825 29.483 28.738 -0.132 0.000 1.198 26 Q HN 0.174 nan 8.270 nan 0.000 0.465 27 E N 1.974 122.119 120.200 -0.091 0.000 2.011 27 E HA -0.045 4.303 4.350 -0.002 0.000 0.191 27 E C -0.094 176.472 176.600 -0.056 0.000 0.980 27 E CA 1.198 57.558 56.400 -0.067 0.000 0.814 27 E CB 0.041 29.703 29.700 -0.063 0.000 0.775 27 E HN 0.478 nan 8.360 nan 0.000 0.454 28 D N 2.931 123.296 120.400 -0.058 0.000 2.456 28 D HA 0.035 4.673 4.640 -0.002 0.000 0.219 28 D C -0.405 175.862 176.300 -0.055 0.000 1.126 28 D CA -0.168 53.803 54.000 -0.048 0.000 0.890 28 D CB 0.348 41.125 40.800 -0.038 0.000 1.025 28 D HN -0.084 nan 8.370 nan 0.000 0.511 29 E N 2.445 122.614 120.200 -0.052 0.000 3.624 29 E HA -0.121 4.228 4.350 -0.002 0.000 0.247 29 E C -0.032 176.538 176.600 -0.051 0.000 0.869 29 E CA 0.719 57.088 56.400 -0.052 0.000 0.946 29 E CB 0.166 29.842 29.700 -0.040 0.000 0.880 29 E HN 0.559 nan 8.360 nan 0.000 0.578 30 L N 2.601 123.785 121.223 -0.065 0.000 2.424 30 L HA 0.229 4.568 4.340 -0.002 0.000 0.258 30 L C -0.070 176.765 176.870 -0.058 0.000 0.995 30 L CA -1.251 53.557 54.840 -0.054 0.000 0.821 30 L CB 2.020 44.047 42.059 -0.054 0.000 1.383 30 L HN 0.412 nan 8.230 nan 0.000 0.410 31 D N 0.428 120.809 120.400 -0.031 0.000 2.255 31 D HA 0.081 4.720 4.640 -0.002 0.000 0.249 31 D C 0.522 176.824 176.300 0.004 0.000 1.078 31 D CA -0.409 53.581 54.000 -0.018 0.000 0.896 31 D CB 1.535 42.333 40.800 -0.002 0.000 1.194 31 D HN 0.506 nan 8.370 nan 0.000 0.429 32 E N 1.821 122.034 120.200 0.021 0.000 2.187 32 E HA -0.169 4.180 4.350 -0.002 0.000 0.199 32 E C 2.006 178.694 176.600 0.147 0.000 1.004 32 E CA 1.765 58.232 56.400 0.111 0.000 0.813 32 E CB -0.447 29.353 29.700 0.166 0.000 0.736 32 E HN 0.743 nan 8.360 nan 0.000 0.468 33 G N 0.619 109.469 108.800 0.084 0.000 2.587 33 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.217 33 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.217 33 G C 1.674 176.617 174.900 0.070 0.000 1.240 33 G CA 1.670 46.812 45.100 0.070 0.000 0.794 33 G HN 0.309 nan 8.290 nan 0.000 0.580 34 T N 1.725 116.308 114.554 0.048 0.000 2.881 34 T HA 0.050 4.399 4.350 -0.002 0.000 0.270 34 T C 2.692 177.424 174.700 0.053 0.000 1.068 34 T CA 1.453 63.576 62.100 0.038 0.000 1.131 34 T CB -0.329 68.549 68.868 0.018 0.000 0.871 34 T HN 0.425 nan 8.240 nan 0.000 0.479 35 A N 1.345 124.210 122.820 0.075 0.000 1.933 35 A HA 0.060 4.378 4.320 -0.002 0.000 0.218 35 A C 2.232 179.926 177.584 0.184 0.000 1.175 35 A CA 1.033 53.136 52.037 0.109 0.000 0.628 35 A CB -0.754 18.290 19.000 0.073 0.000 0.814 35 A HN 0.497 nan 8.150 nan 0.000 0.444 36 L N -0.630 120.701 121.223 0.181 0.000 2.291 36 L HA -0.087 4.251 4.340 -0.002 0.000 0.214 36 L C 2.540 179.447 176.870 0.061 0.000 1.120 36 L CA 1.081 55.981 54.840 0.099 0.000 0.799 36 L CB -0.144 41.948 42.059 0.055 0.000 0.925 36 L HN 0.317 nan 8.230 nan 0.000 0.446 37 S N -0.742 114.994 115.700 0.060 0.000 2.404 37 S HA -0.063 4.406 4.470 -0.002 0.000 0.223 37 S C 1.974 176.595 174.600 0.035 0.000 1.040 37 S CA 0.347 58.572 58.200 0.041 0.000 0.957 37 S CB 0.013 63.234 63.200 0.036 0.000 0.826 37 S HN 0.277 nan 8.310 nan 0.000 0.491 38 R N 1.262 121.785 120.500 0.038 0.000 2.159 38 R HA 0.063 4.402 4.340 -0.002 0.000 0.237 38 R C 1.499 177.818 176.300 0.032 0.000 1.131 38 R CA 1.033 57.151 56.100 0.029 0.000 0.982 38 R CB -0.293 30.021 30.300 0.024 0.000 0.868 38 R HN 0.330 nan 8.270 nan 0.000 0.453 39 L N -0.574 120.676 121.223 0.045 0.000 2.599 39 L HA 0.177 4.515 4.340 -0.002 0.000 0.230 39 L C 1.048 177.933 176.870 0.025 0.000 1.141 39 L CA 0.616 55.481 54.840 0.042 0.000 0.877 39 L CB 0.127 42.224 42.059 0.064 0.000 1.009 39 L HN 0.652 nan 8.230 nan 0.000 0.447 40 G N 0.494 109.306 108.800 0.021 0.000 2.159 40 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.256 40 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.256 40 G C 0.263 175.167 174.900 0.005 0.000 0.977 40 G CA -0.293 44.814 45.100 0.012 0.000 0.652 40 G HN 0.260 nan 8.290 nan 0.000 0.531 41 L N 0.896 122.123 121.223 0.007 0.000 2.375 41 L HA 0.314 4.652 4.340 -0.002 0.000 0.276 41 L C 1.738 178.613 176.870 0.008 0.000 1.162 41 L CA 0.282 55.120 54.840 -0.004 0.000 0.991 41 L CB 0.488 42.538 42.059 -0.016 0.000 1.315 41 L HN 0.489 nan 8.230 nan 0.000 0.431 42 K N 2.217 122.621 120.400 0.006 0.000 2.323 42 K HA 0.085 4.403 4.320 -0.002 0.000 0.197 42 K C 0.477 177.096 176.600 0.033 0.000 1.043 42 K CA -0.144 56.156 56.287 0.021 0.000 0.997 42 K CB 0.296 32.805 32.500 0.015 0.000 0.807 42 K HN 0.410 nan 8.250 nan 0.000 0.497 43 R N 0.825 121.320 120.500 -0.008 0.000 2.407 43 R HA 0.191 4.530 4.340 -0.002 0.000 0.303 43 R C 0.202 176.460 176.300 -0.068 0.000 0.981 43 R CA -0.827 55.231 56.100 -0.070 0.000 0.905 43 R CB 0.121 30.329 30.300 -0.153 0.000 1.099 43 R HN 0.129 nan 8.270 nan 0.000 0.459 44 Y N 0.699 120.998 120.300 -0.003 0.000 2.263 44 Y HA -0.130 4.418 4.550 -0.002 0.000 0.292 44 Y C 2.321 178.218 175.900 -0.006 0.000 1.130 44 Y CA 0.379 58.478 58.100 -0.003 0.000 1.179 44 Y CB -1.136 37.327 38.460 0.004 0.000 0.998 44 Y HN 0.770 nan 8.280 nan 0.000 0.532 45 C N 0.650 119.789 119.300 -0.268 0.000 2.349 45 C HA -0.335 4.123 4.460 -0.002 0.000 0.274 45 C C 2.462 177.396 174.990 -0.094 0.000 1.178 45 C CA 1.218 60.151 59.018 -0.141 0.000 1.769 45 C CB -1.757 25.848 27.740 -0.224 0.000 2.047 45 C HN 0.721 nan 8.230 nan 0.000 0.448 46 c N 0.516 119.043 118.600 -0.122 0.000 2.539 46 c HA 0.173 4.742 4.570 -0.002 0.000 0.271 46 c C 2.970 177.024 174.090 -0.061 0.000 1.412 46 c CA 0.791 57.063 56.329 -0.095 0.000 1.729 46 c CB -1.941 40.512 42.510 -0.094 0.000 1.739 46 c HN 0.692 nan 8.230 nan 0.000 0.570 47 R N 0.861 121.347 120.500 -0.023 0.000 2.146 47 R HA 0.006 4.344 4.340 -0.002 0.000 0.206 47 R C 2.293 178.585 176.300 -0.013 0.000 1.049 47 R CA 0.513 56.611 56.100 -0.004 0.000 1.029 47 R CB -0.053 30.279 30.300 0.055 0.000 0.949 47 R HN 0.478 nan 8.270 nan 0.000 0.471 48 R N -0.297 120.214 120.500 0.018 0.000 2.235 48 R HA 0.021 4.359 4.340 -0.002 0.000 0.213 48 R C 1.628 177.917 176.300 -0.018 0.000 1.059 48 R CA 1.042 57.157 56.100 0.025 0.000 0.997 48 R CB -0.443 29.899 30.300 0.071 0.000 0.884 48 R HN 0.035 nan 8.270 nan 0.000 0.462 49 M N 0.393 119.948 119.600 -0.076 0.000 2.159 49 M HA 0.056 4.534 4.480 -0.002 0.000 0.263 49 M C 1.420 177.672 176.300 -0.080 0.000 1.063 49 M CA 1.304 56.518 55.300 -0.144 0.000 1.110 49 M CB 0.000 32.461 32.600 -0.232 0.000 1.374 49 M HN 0.227 nan 8.290 nan 0.000 0.411 50 I N -1.703 118.827 120.570 -0.068 0.000 2.927 50 I HA -0.039 4.130 4.170 -0.002 0.000 0.268 50 I C 2.023 178.104 176.117 -0.059 0.000 1.153 50 I CA 0.509 61.779 61.300 -0.050 0.000 1.459 50 I CB -1.169 36.702 38.000 -0.216 0.000 1.149 50 I HN 0.218 nan 8.210 nan 0.000 0.443 51 L N 0.885 122.059 121.223 -0.082 0.000 2.131 51 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 51 L C 2.167 179.090 176.870 0.089 0.000 1.092 51 L CA 1.961 56.797 54.840 -0.007 0.000 0.759 51 L CB -0.561 41.510 42.059 0.020 0.000 0.903 51 L HN 0.158 nan 8.230 nan 0.000 0.435 52 T N -2.690 111.918 114.554 0.091 0.000 3.033 52 T HA -0.024 4.324 4.350 -0.002 0.000 0.248 52 T C 0.705 175.479 174.700 0.122 0.000 1.040 52 T CA -0.060 62.099 62.100 0.100 0.000 1.133 52 T CB -0.382 68.536 68.868 0.083 0.000 0.895 52 T HN 0.402 nan 8.240 nan 0.000 0.465 53 H N 2.461 121.561 119.070 0.049 0.000 3.157 53 H HA 0.117 4.672 4.556 -0.002 0.000 0.299 53 H C -0.990 174.348 175.328 0.016 0.000 0.961 53 H CA 0.181 56.210 56.048 -0.032 0.000 1.428 53 H CB 0.193 29.832 29.762 -0.206 0.000 1.459 53 H HN -0.007 nan 8.280 nan 0.000 0.566 54 V N 6.117 125.713 119.914 -0.529 0.000 2.333 54 V HA -0.048 4.070 4.120 -0.002 0.000 0.274 54 V C 0.381 176.012 176.094 -0.772 0.000 1.028 54 V CA -0.589 61.434 62.300 -0.461 0.000 0.851 54 V CB 1.006 32.734 31.823 -0.158 0.000 1.000 54 V HN 0.785 nan 8.190 nan 0.000 0.456 55 D N 4.124 124.109 120.400 -0.692 0.000 2.489 55 D HA 0.176 4.815 4.640 -0.002 0.000 0.237 55 D C 0.958 177.206 176.300 -0.086 0.000 1.212 55 D CA 0.165 53.935 54.000 -0.384 0.000 1.058 55 D CB 0.293 41.084 40.800 -0.015 0.000 1.098 55 D HN 0.512 nan 8.370 nan 0.000 0.509 56 L N 3.037 124.241 121.223 -0.031 0.000 2.478 56 L HA 0.037 4.375 4.340 -0.002 0.000 0.223 56 L C 1.923 178.830 176.870 0.061 0.000 1.140 56 L CA 0.003 54.801 54.840 -0.071 0.000 0.842 56 L CB -0.163 41.835 42.059 -0.102 0.000 0.953 56 L HN 0.473 nan 8.230 nan 0.000 0.452 57 I N -0.040 120.705 120.570 0.293 0.000 2.252 57 I HA -0.230 3.938 4.170 -0.002 0.000 0.245 57 I C 2.434 178.704 176.117 0.255 0.000 1.102 57 I CA 1.548 63.114 61.300 0.444 0.000 1.385 57 I CB -0.184 37.962 38.000 0.243 0.000 1.064 57 I HN 0.193 nan 8.210 nan 0.000 0.414 58 E N 0.520 120.801 120.200 0.134 0.000 2.130 58 E HA -0.309 4.040 4.350 -0.002 0.000 0.196 58 E C 2.203 178.814 176.600 0.019 0.000 0.998 58 E CA 1.388 57.837 56.400 0.083 0.000 0.806 58 E CB -0.232 29.517 29.700 0.082 0.000 0.738 58 E HN 0.522 nan 8.360 nan 0.000 0.459 59 K N -0.716 119.652 120.400 -0.053 0.000 2.186 59 K HA -0.027 4.292 4.320 -0.002 0.000 0.202 59 K C 1.969 178.450 176.600 -0.198 0.000 1.052 59 K CA 0.262 56.446 56.287 -0.172 0.000 0.965 59 K CB -0.051 32.303 32.500 -0.244 0.000 0.746 59 K HN -0.051 nan 8.250 nan 0.000 0.457 60 F N 1.377 121.311 119.950 -0.027 0.000 2.095 60 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 60 F C 1.808 177.635 175.800 0.045 0.000 1.104 60 F CA 1.264 59.301 58.000 0.061 0.000 1.232 60 F CB -0.483 38.568 39.000 0.085 0.000 0.987 60 F HN -0.043 nan 8.300 nan 0.000 0.475 61 L N -0.790 120.563 121.223 0.218 0.000 2.127 61 L HA -0.229 4.109 4.340 -0.002 0.000 0.211 61 L C 2.439 179.338 176.870 0.049 0.000 1.089 61 L CA 1.024 55.941 54.840 0.128 0.000 0.757 61 L CB -0.584 41.530 42.059 0.092 0.000 0.899 61 L HN -0.013 nan 8.230 nan 0.000 0.434 62 R N -0.523 119.932 120.500 -0.074 0.000 2.211 62 R HA -0.132 4.207 4.340 -0.002 0.000 0.240 62 R C 0.169 176.392 176.300 -0.129 0.000 1.144 62 R CA 0.890 56.898 56.100 -0.153 0.000 0.992 62 R CB -0.451 29.682 30.300 -0.278 0.000 0.869 62 R HN 0.253 nan 8.270 nan 0.000 0.462 63 Y N -0.682 119.656 120.300 0.064 0.000 2.326 63 Y HA 0.009 4.558 4.550 -0.002 0.000 0.333 63 Y C 1.471 177.399 175.900 0.048 0.000 1.240 63 Y CA -0.416 57.718 58.100 0.057 0.000 1.365 63 Y CB 0.603 39.107 38.460 0.075 0.000 1.289 63 Y HN -0.005 nan 8.280 nan 0.000 0.548 64 N N 0.948 119.782 118.700 0.224 0.000 2.187 64 N HA 0.070 4.809 4.740 -0.002 0.000 0.190 64 N C -1.698 173.866 175.510 0.090 0.000 1.052 64 N CA 0.350 53.473 53.050 0.121 0.000 0.863 64 N CB -0.851 37.693 38.487 0.096 0.000 1.041 64 N HN 0.566 nan 8.380 nan 0.000 0.447 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.045 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000