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 1xct_1_L DATA FIRST_RESID 13 DATA SEQUENCE TPEEPKEEVT IKVNLIFADG KIQTAEFKGT FEEATAEAYR YAALHAKVNG DATA SEQUENCE EWTADLEDGG NHMNIKFAGK 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 13 T HA 0.000 nan 4.350 nan 0.000 0.000 13 T C 0.000 174.704 174.700 0.006 0.000 0.000 13 T CA 0.000 62.104 62.100 0.006 0.000 0.000 13 T CB 0.000 68.872 68.868 0.006 0.000 0.000 14 P HA -0.008 nan 4.420 nan 0.000 0.220 14 P C 0.596 177.900 177.300 0.006 0.000 1.144 14 P CA 1.026 64.129 63.100 0.006 0.000 0.800 14 P CB 0.127 31.831 31.700 0.007 0.000 0.772 15 E N -1.166 119.038 120.200 0.007 0.000 7.835 15 E HA -0.253 4.097 4.350 0.000 0.000 0.160 15 E C -0.145 176.459 176.600 0.007 0.000 1.465 15 E CA 1.364 57.768 56.400 0.007 0.000 2.539 15 E CB -0.891 28.812 29.700 0.005 0.000 1.573 15 E HN 0.169 nan 8.360 nan 0.000 0.447 16 E N -1.267 118.936 120.200 0.006 0.000 7.681 16 E HA -0.077 4.273 4.350 0.000 0.000 0.461 16 E C -2.415 174.190 176.600 0.008 0.000 0.454 16 E CA 0.927 57.331 56.400 0.006 0.000 0.808 16 E CB -0.357 29.345 29.700 0.004 0.000 0.972 16 E HN 0.562 nan 8.360 nan 0.000 0.263 17 P HA 0.137 nan 4.420 nan 0.000 0.263 17 P C -0.889 176.419 177.300 0.013 0.000 1.175 17 P CA 0.633 63.739 63.100 0.011 0.000 0.761 17 P CB 0.377 32.083 31.700 0.009 0.000 0.794 18 K N 1.345 121.757 120.400 0.020 0.000 2.053 18 K HA 0.043 4.363 4.320 0.000 0.000 0.419 18 K C -0.228 176.394 176.600 0.036 0.000 1.776 18 K CA -0.226 56.077 56.287 0.028 0.000 1.207 18 K CB 0.262 32.776 32.500 0.024 0.000 1.434 18 K HN 0.505 nan 8.250 nan 0.000 0.451 19 E N 1.431 121.657 120.200 0.044 0.000 3.218 19 E HA 0.258 4.608 4.350 0.000 0.000 0.265 19 E C -0.128 176.506 176.600 0.057 0.000 1.393 19 E CA -0.594 55.833 56.400 0.045 0.000 1.160 19 E CB 0.833 30.558 29.700 0.043 0.000 1.272 19 E HN 0.318 nan 8.360 nan 0.000 0.720 20 E N -0.274 119.955 120.200 0.049 0.000 2.355 20 E HA 0.519 4.869 4.350 0.000 0.000 0.261 20 E C -1.025 175.599 176.600 0.040 0.000 0.943 20 E CA -0.742 55.686 56.400 0.047 0.000 0.806 20 E CB 2.240 31.959 29.700 0.032 0.000 1.286 20 E HN 0.288 nan 8.360 nan 0.000 0.424 21 V N -2.525 117.403 119.914 0.022 0.000 3.203 21 V HA 0.566 4.686 4.120 0.000 0.000 0.305 21 V C -0.772 175.315 176.094 -0.013 0.000 1.361 21 V CA -0.940 61.361 62.300 0.002 0.000 1.066 21 V CB 1.736 33.549 31.823 -0.017 0.000 1.085 21 V HN 0.611 nan 8.190 nan 0.000 0.456 22 T N 2.297 116.842 114.554 -0.015 0.000 2.770 22 T HA 0.712 5.062 4.350 0.000 0.000 0.283 22 T C -0.739 173.959 174.700 -0.004 0.000 0.988 22 T CA 0.082 62.181 62.100 -0.000 0.000 0.957 22 T CB 0.904 69.776 68.868 0.008 0.000 0.930 22 T HN 0.526 nan 8.240 nan 0.000 0.443 23 I N 4.349 124.935 120.570 0.028 0.000 2.310 23 I HA 0.249 4.419 4.170 0.000 0.000 0.287 23 I C 0.582 176.778 176.117 0.131 0.000 1.073 23 I CA -0.768 60.553 61.300 0.036 0.000 1.216 23 I CB 0.412 38.408 38.000 -0.006 0.000 1.415 23 I HN 0.226 nan 8.210 nan 0.000 0.480 24 K N 4.163 124.640 120.400 0.129 0.000 2.401 24 K HA 0.443 4.763 4.320 0.000 0.000 0.278 24 K C -0.559 176.141 176.600 0.168 0.000 1.018 24 K CA -0.084 56.315 56.287 0.186 0.000 0.981 24 K CB 1.371 34.032 32.500 0.268 0.000 0.933 24 K HN 0.238 nan 8.250 nan 0.000 0.477 25 V N 3.671 123.681 119.914 0.160 0.000 2.808 25 V HA 0.200 4.320 4.120 0.000 0.000 0.308 25 V C -0.578 175.573 176.094 0.096 0.000 1.099 25 V CA -1.109 61.246 62.300 0.092 0.000 0.920 25 V CB 2.287 34.258 31.823 0.246 0.000 1.014 25 V HN 0.679 nan 8.190 nan 0.000 0.425 26 N N 4.435 123.146 118.700 0.018 0.000 2.419 26 N HA 0.525 5.265 4.740 0.000 0.000 0.277 26 N C -1.014 174.516 175.510 0.033 0.000 1.006 26 N CA -0.327 52.754 53.050 0.052 0.000 0.923 26 N CB 2.238 40.750 38.487 0.042 0.000 1.140 26 N HN 0.514 nan 8.380 nan 0.000 0.488 27 L N 4.117 125.374 121.223 0.056 0.000 2.297 27 L HA 0.453 4.793 4.340 0.000 0.000 0.277 27 L C -0.544 176.214 176.870 -0.187 0.000 1.040 27 L CA -0.758 54.050 54.840 -0.052 0.000 0.867 27 L CB 0.353 42.385 42.059 -0.045 0.000 1.244 27 L HN 0.286 nan 8.230 nan 0.000 0.433 28 I N 3.038 123.508 120.570 -0.166 0.000 2.312 28 I HA 0.340 4.510 4.170 0.000 0.000 0.290 28 I C 0.029 176.039 176.117 -0.179 0.000 1.008 28 I CA 0.083 61.340 61.300 -0.072 0.000 1.226 28 I CB 0.615 38.621 38.000 0.010 0.000 1.371 28 I HN 0.155 nan 8.210 nan 0.000 0.468 29 F N 3.260 123.269 119.950 0.098 0.000 2.408 29 F HA 0.572 5.099 4.527 -0.000 0.000 0.325 29 F C 1.499 177.348 175.800 0.081 0.000 1.082 29 F CA -0.570 57.482 58.000 0.086 0.000 1.032 29 F CB 0.877 39.855 39.000 -0.038 0.000 1.259 29 F HN 0.522 nan 8.300 nan 0.000 0.503 30 A N 0.342 123.309 122.820 0.244 0.000 1.930 30 A HA -0.181 4.139 4.320 0.000 0.000 0.217 30 A C 1.747 179.409 177.584 0.130 0.000 1.175 30 A CA 1.847 53.975 52.037 0.152 0.000 0.627 30 A CB -0.993 18.085 19.000 0.131 0.000 0.815 30 A HN 0.844 nan 8.150 nan 0.000 0.443 31 D N -1.449 119.038 120.400 0.146 0.000 2.389 31 D HA 0.115 4.755 4.640 0.000 0.000 0.221 31 D C 1.299 177.646 176.300 0.078 0.000 0.974 31 D CA 1.583 55.634 54.000 0.085 0.000 0.923 31 D CB -0.285 40.541 40.800 0.044 0.000 0.892 31 D HN 0.614 nan 8.370 nan 0.000 0.518 32 G N -0.295 108.575 108.800 0.116 0.000 2.195 32 G HA2 -0.302 3.658 3.960 0.000 0.000 0.246 32 G HA3 -0.302 3.658 3.960 0.000 0.000 0.246 32 G C 0.503 175.467 174.900 0.107 0.000 0.984 32 G CA 0.305 45.462 45.100 0.095 0.000 0.633 32 G HN 0.456 nan 8.290 nan 0.000 0.525 33 K N -0.211 120.266 120.400 0.129 0.000 2.118 33 K HA 0.734 5.054 4.320 0.000 0.000 0.240 33 K C 0.195 176.954 176.600 0.265 0.000 1.035 33 K CA -0.014 56.338 56.287 0.108 0.000 0.899 33 K CB 0.703 33.161 32.500 -0.070 0.000 1.085 33 K HN 0.272 nan 8.250 nan 0.000 0.498 34 I N 1.058 121.749 120.570 0.202 0.000 2.644 34 I HA 0.173 4.343 4.170 0.000 0.000 0.291 34 I C -0.884 175.356 176.117 0.204 0.000 1.180 34 I CA -0.686 60.761 61.300 0.244 0.000 1.040 34 I CB 2.208 40.290 38.000 0.137 0.000 1.255 34 I HN 0.476 nan 8.210 nan 0.000 0.422 35 Q N 3.310 123.282 119.800 0.286 0.000 2.413 35 Q HA 0.645 4.985 4.340 0.000 0.000 0.276 35 Q C -1.109 174.979 176.000 0.147 0.000 1.099 35 Q CA -0.856 55.061 55.803 0.190 0.000 0.814 35 Q CB 3.355 32.231 28.738 0.230 0.000 1.379 35 Q HN 0.549 nan 8.270 nan 0.000 0.436 36 T N 0.272 114.883 114.554 0.095 0.000 2.940 36 T HA 0.900 5.250 4.350 0.000 0.000 0.288 36 T C -1.075 173.652 174.700 0.045 0.000 1.045 36 T CA -0.604 61.543 62.100 0.079 0.000 1.018 36 T CB 1.660 70.561 68.868 0.056 0.000 1.151 36 T HN 0.726 nan 8.240 nan 0.000 0.529 37 A N 1.072 123.906 122.820 0.022 0.000 2.590 37 A HA 0.657 4.977 4.320 0.000 0.000 0.294 37 A C -1.808 175.713 177.584 -0.106 0.000 1.046 37 A CA -0.870 51.098 52.037 -0.115 0.000 0.684 37 A CB 1.206 20.092 19.000 -0.190 0.000 1.279 37 A HN 0.716 nan 8.150 nan 0.000 0.415 38 E N 0.011 120.050 120.200 -0.268 0.000 2.293 38 E HA 0.647 4.997 4.350 0.000 0.000 0.270 38 E C -1.907 174.510 176.600 -0.306 0.000 0.879 38 E CA -0.366 55.959 56.400 -0.124 0.000 0.756 38 E CB 2.217 31.873 29.700 -0.072 0.000 1.208 38 E HN 0.412 nan 8.360 nan 0.000 0.428 39 F N 1.660 121.568 119.950 -0.071 0.000 2.477 39 F HA 0.410 4.937 4.527 0.000 0.000 0.335 39 F C 0.085 175.847 175.800 -0.064 0.000 1.130 39 F CA -0.818 57.135 58.000 -0.079 0.000 0.948 39 F CB 1.473 40.428 39.000 -0.074 0.000 1.154 39 F HN 0.042 nan 8.300 nan 0.000 0.439 40 K N 1.902 122.353 120.400 0.085 0.000 2.207 40 K HA 0.895 5.215 4.320 0.000 0.000 0.255 40 K C 0.140 176.767 176.600 0.045 0.000 0.941 40 K CA -0.784 55.529 56.287 0.044 0.000 0.825 40 K CB 2.252 34.758 32.500 0.009 0.000 1.119 40 K HN 0.860 nan 8.250 nan 0.000 0.430 41 G N 0.102 108.923 108.800 0.034 0.000 2.373 41 G HA2 -0.035 3.925 3.960 0.000 0.000 0.250 41 G HA3 -0.035 3.925 3.960 0.000 0.000 0.250 41 G C -1.137 173.789 174.900 0.043 0.000 1.304 41 G CA -0.722 44.400 45.100 0.038 0.000 0.948 41 G HN 0.551 nan 8.290 nan 0.000 0.474 42 T N -0.826 113.763 114.554 0.058 0.000 2.794 42 T HA 0.462 4.812 4.350 0.000 0.000 0.296 42 T C 1.244 176.027 174.700 0.137 0.000 0.949 42 T CA 0.478 62.633 62.100 0.091 0.000 1.101 42 T CB 1.062 69.977 68.868 0.078 0.000 0.905 42 T HN 1.095 nan 8.240 nan 0.000 0.516 43 F N 3.286 123.245 119.950 0.014 0.000 2.138 43 F HA -0.372 4.155 4.527 0.000 0.000 0.290 43 F C 2.412 178.210 175.800 -0.004 0.000 1.133 43 F CA 2.815 60.821 58.000 0.010 0.000 1.280 43 F CB -0.691 38.315 39.000 0.009 0.000 0.924 43 F HN 0.925 nan 8.300 nan 0.000 0.528 44 E N -0.340 120.100 120.200 0.400 0.000 2.033 44 E HA -0.291 4.059 4.350 0.000 0.000 0.199 44 E C 1.974 178.630 176.600 0.093 0.000 1.011 44 E CA 1.845 58.370 56.400 0.208 0.000 0.815 44 E CB -1.104 28.646 29.700 0.082 0.000 0.755 44 E HN 0.690 nan 8.360 nan 0.000 0.451 45 E N 0.641 120.883 120.200 0.070 0.000 2.265 45 E HA -0.163 4.187 4.350 0.000 0.000 0.196 45 E C 1.989 178.605 176.600 0.026 0.000 0.996 45 E CA 0.883 57.305 56.400 0.037 0.000 0.832 45 E CB -0.070 29.654 29.700 0.039 0.000 0.756 45 E HN 0.484 nan 8.360 nan 0.000 0.491 46 A N 1.143 123.978 122.820 0.026 0.000 1.871 46 A HA -0.109 4.211 4.320 0.000 0.000 0.211 46 A C 2.463 179.996 177.584 -0.084 0.000 1.207 46 A CA 1.486 53.522 52.037 -0.002 0.000 0.620 46 A CB -0.933 18.067 19.000 0.001 0.000 0.860 46 A HN 0.338 nan 8.150 nan 0.000 0.450 47 T N -1.112 113.396 114.554 -0.076 0.000 2.721 47 T HA -0.141 4.209 4.350 0.000 0.000 0.268 47 T C 1.866 176.557 174.700 -0.015 0.000 1.038 47 T CA 2.053 64.123 62.100 -0.050 0.000 1.145 47 T CB -0.653 68.246 68.868 0.053 0.000 0.858 47 T HN 0.562 nan 8.240 nan 0.000 0.459 48 A N 1.715 124.483 122.820 -0.087 0.000 1.854 48 A HA -0.003 4.317 4.320 0.000 0.000 0.214 48 A C 2.323 179.890 177.584 -0.028 0.000 1.192 48 A CA 1.675 53.640 52.037 -0.120 0.000 0.611 48 A CB -1.023 17.916 19.000 -0.102 0.000 0.832 48 A HN 0.656 nan 8.150 nan 0.000 0.442 49 E N -0.035 120.148 120.200 -0.029 0.000 2.169 49 E HA -0.261 4.089 4.350 0.000 0.000 0.202 49 E C 2.009 178.558 176.600 -0.085 0.000 1.016 49 E CA 1.526 57.938 56.400 0.020 0.000 0.817 49 E CB -0.276 29.474 29.700 0.084 0.000 0.736 49 E HN 0.558 nan 8.360 nan 0.000 0.462 50 A N 0.036 122.586 122.820 -0.450 0.000 1.841 50 A HA -0.172 4.148 4.320 0.000 0.000 0.214 50 A C 1.926 179.305 177.584 -0.342 0.000 1.195 50 A CA 1.521 52.959 52.037 -0.999 0.000 0.611 50 A CB -1.104 17.218 19.000 -1.129 0.000 0.835 50 A HN 0.420 nan 8.150 nan 0.000 0.443 51 Y N -0.181 119.906 120.300 -0.355 0.000 2.069 51 Y HA -0.286 4.264 4.550 0.000 0.000 0.278 51 Y C 2.645 178.473 175.900 -0.119 0.000 1.175 51 Y CA 2.066 60.018 58.100 -0.247 0.000 1.134 51 Y CB -0.646 37.846 38.460 0.053 0.000 0.965 51 Y HN 0.263 nan 8.280 nan 0.000 0.498 52 R N -1.247 119.355 120.500 0.169 0.000 2.115 52 R HA -0.287 4.053 4.340 0.000 0.000 0.239 52 R C 2.189 178.589 176.300 0.167 0.000 1.133 52 R CA 2.125 58.323 56.100 0.164 0.000 0.935 52 R CB -0.917 29.469 30.300 0.142 0.000 0.853 52 R HN 0.372 nan 8.270 nan 0.000 0.433 53 Y N 0.641 120.976 120.300 0.059 0.000 2.053 53 Y HA -0.316 4.234 4.550 0.000 0.000 0.277 53 Y C 2.142 178.110 175.900 0.113 0.000 1.159 53 Y CA 1.567 59.748 58.100 0.135 0.000 1.125 53 Y CB -0.908 37.782 38.460 0.384 0.000 0.969 53 Y HN 0.194 nan 8.280 nan 0.000 0.492 54 A N 0.379 123.174 122.820 -0.042 0.000 1.903 54 A HA -0.253 4.067 4.320 0.000 0.000 0.219 54 A C 2.492 180.000 177.584 -0.126 0.000 1.191 54 A CA 2.766 54.617 52.037 -0.310 0.000 0.638 54 A CB -1.667 16.491 19.000 -1.404 0.000 0.823 54 A HN 0.667 nan 8.150 nan 0.000 0.451 55 A N -0.469 122.354 122.820 0.005 0.000 1.845 55 A HA -0.115 4.205 4.320 0.000 0.000 0.215 55 A C 2.202 179.902 177.584 0.193 0.000 1.195 55 A CA 1.553 53.785 52.037 0.325 0.000 0.616 55 A CB -0.856 18.343 19.000 0.332 0.000 0.832 55 A HN 0.722 nan 8.150 nan 0.000 0.443 56 L N -1.432 119.833 121.223 0.070 0.000 2.197 56 L HA -0.281 4.059 4.340 0.000 0.000 0.215 56 L C 2.488 179.270 176.870 -0.146 0.000 1.095 56 L CA 1.820 56.632 54.840 -0.047 0.000 0.764 56 L CB -0.332 41.663 42.059 -0.107 0.000 0.897 56 L HN 0.530 nan 8.230 nan 0.000 0.436 57 H N -1.023 118.017 119.070 -0.050 0.000 2.399 57 H HA 0.115 4.671 4.556 0.000 0.000 0.300 57 H C 2.195 177.573 175.328 0.084 0.000 1.048 57 H CA 0.946 56.931 56.048 -0.105 0.000 1.370 57 H CB -0.040 29.476 29.762 -0.410 0.000 1.428 57 H HN 0.427 nan 8.280 nan 0.000 0.534 58 A N 1.736 124.842 122.820 0.477 0.000 2.148 58 A HA -0.221 4.099 4.320 0.000 0.000 0.222 58 A C 2.217 179.952 177.584 0.252 0.000 1.161 58 A CA 1.373 53.691 52.037 0.469 0.000 0.662 58 A CB -0.490 18.798 19.000 0.480 0.000 0.799 58 A HN 0.373 nan 8.150 nan 0.000 0.466 59 K N -1.425 119.083 120.400 0.179 0.000 2.113 59 K HA -0.108 4.212 4.320 0.000 0.000 0.208 59 K C 1.424 178.080 176.600 0.094 0.000 1.047 59 K CA 1.648 57.999 56.287 0.107 0.000 0.928 59 K CB -0.179 32.356 32.500 0.058 0.000 0.716 59 K HN 0.403 nan 8.250 nan 0.000 0.446 60 V N -0.083 119.895 119.914 0.107 0.000 3.398 60 V HA 0.114 4.234 4.120 0.000 0.000 0.298 60 V C -0.598 175.560 176.094 0.107 0.000 1.496 60 V CA 0.062 62.414 62.300 0.087 0.000 1.044 60 V CB 0.187 32.046 31.823 0.060 0.000 0.880 60 V HN 0.179 nan 8.190 nan 0.000 0.443 61 N N 1.339 120.134 118.700 0.159 0.000 2.238 61 N HA 0.550 5.290 4.740 0.000 0.000 0.235 61 N C 0.304 175.971 175.510 0.261 0.000 1.209 61 N CA 0.658 53.824 53.050 0.195 0.000 0.879 61 N CB 1.364 39.946 38.487 0.157 0.000 1.136 61 N HN 0.626 nan 8.380 nan 0.000 0.517 62 G N 0.632 109.562 108.800 0.218 0.000 2.712 62 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 62 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 62 G C -0.807 174.220 174.900 0.212 0.000 1.321 62 G CA -0.903 44.306 45.100 0.182 0.000 0.813 62 G HN 0.208 nan 8.290 nan 0.000 0.599 63 E N 0.219 120.482 120.200 0.104 0.000 2.415 63 E HA 0.260 4.610 4.350 0.000 0.000 0.262 63 E C 0.889 177.484 176.600 -0.007 0.000 1.038 63 E CA 0.656 57.076 56.400 0.033 0.000 0.921 63 E CB 0.593 30.251 29.700 -0.069 0.000 0.950 63 E HN 0.568 nan 8.360 nan 0.000 0.438 64 W N 1.478 122.635 121.300 -0.238 0.000 2.576 64 W HA 0.565 5.225 4.660 0.000 0.000 0.360 64 W C -0.677 175.628 176.519 -0.357 0.000 1.109 64 W CA -0.777 56.272 57.345 -0.492 0.000 1.237 64 W CB 0.637 29.561 29.460 -0.894 0.000 1.369 64 W HN 0.559 nan 8.180 nan 0.000 0.609 65 T N -1.347 113.166 114.554 -0.068 0.000 2.669 65 T HA 0.858 5.208 4.350 0.000 0.000 0.283 65 T C -0.806 173.956 174.700 0.103 0.000 1.019 65 T CA -0.487 61.526 62.100 -0.144 0.000 1.039 65 T CB 1.495 70.268 68.868 -0.159 0.000 1.374 65 T HN 1.344 nan 8.240 nan 0.000 0.523 66 A N -0.043 122.784 122.820 0.011 0.000 2.544 66 A HA 0.668 4.988 4.320 0.000 0.000 0.291 66 A C -2.288 175.281 177.584 -0.026 0.000 1.055 66 A CA -0.930 51.111 52.037 0.007 0.000 0.651 66 A CB 1.046 20.084 19.000 0.063 0.000 1.296 66 A HN 0.803 nan 8.150 nan 0.000 0.431 67 D N 1.464 121.839 120.400 -0.042 0.000 2.363 67 D HA 0.464 5.104 4.640 0.000 0.000 0.258 67 D C -0.052 176.227 176.300 -0.035 0.000 1.259 67 D CA -0.361 53.623 54.000 -0.026 0.000 0.921 67 D CB 0.858 41.648 40.800 -0.017 0.000 1.201 67 D HN 0.363 nan 8.370 nan 0.000 0.524 68 L N 1.937 123.151 121.223 -0.016 0.000 2.479 68 L HA 0.409 4.749 4.340 0.000 0.000 0.270 68 L C 1.071 177.955 176.870 0.024 0.000 1.236 68 L CA 0.623 55.458 54.840 -0.007 0.000 0.823 68 L CB -0.269 41.816 42.059 0.044 0.000 1.098 68 L HN 0.595 nan 8.230 nan 0.000 0.500 69 E N -1.134 119.094 120.200 0.047 0.000 2.429 69 E HA 0.145 4.495 4.350 0.000 0.000 0.277 69 E C -0.899 175.770 176.600 0.114 0.000 1.130 69 E CA -0.568 55.886 56.400 0.089 0.000 0.875 69 E CB 0.734 30.504 29.700 0.116 0.000 1.443 69 E HN 0.398 nan 8.360 nan 0.000 0.444 70 D N -1.001 119.463 120.400 0.108 0.000 3.059 70 D HA -0.172 4.468 4.640 0.000 0.000 0.220 70 D C 0.717 177.077 176.300 0.100 0.000 1.169 70 D CA 3.401 57.459 54.000 0.097 0.000 0.902 70 D CB -1.265 39.607 40.800 0.120 0.000 1.116 70 D HN 1.450 nan 8.370 nan 0.000 0.417 71 G N -1.973 106.893 108.800 0.109 0.000 2.142 71 G HA2 0.172 4.132 3.960 0.000 0.000 0.225 71 G HA3 0.172 4.132 3.960 0.000 0.000 0.225 71 G C 1.485 176.508 174.900 0.205 0.000 1.015 71 G CA 0.697 45.885 45.100 0.148 0.000 0.716 71 G HN 1.615 nan 8.290 nan 0.000 0.508 72 G N -1.021 107.861 108.800 0.136 0.000 2.217 72 G HA2 -0.350 3.610 3.960 0.000 0.000 0.246 72 G HA3 -0.350 3.610 3.960 0.000 0.000 0.246 72 G C 1.180 176.063 174.900 -0.028 0.000 0.990 72 G CA 1.041 46.205 45.100 0.108 0.000 0.627 72 G HN 0.733 nan 8.290 nan 0.000 0.522 73 N N 0.350 119.040 118.700 -0.016 0.000 2.028 73 N HA -0.088 4.652 4.740 0.000 0.000 0.194 73 N C 0.957 176.482 175.510 0.024 0.000 1.050 73 N CA 1.595 54.611 53.050 -0.055 0.000 0.848 73 N CB -0.248 38.244 38.487 0.007 0.000 1.038 73 N HN 0.655 nan 8.380 nan 0.000 0.423 74 H N 0.349 119.408 119.070 -0.018 0.000 2.582 74 H HA 0.451 5.007 4.556 0.000 0.000 0.345 74 H C -0.436 174.888 175.328 -0.006 0.000 1.104 74 H CA 0.012 56.058 56.048 -0.004 0.000 1.390 74 H CB 0.590 30.355 29.762 0.006 0.000 1.461 74 H HN 0.026 nan 8.280 nan 0.000 0.551 75 M N 4.169 123.414 119.600 -0.592 0.000 2.371 75 M HA 0.332 4.812 4.480 0.000 0.000 0.287 75 M C -1.801 174.212 176.300 -0.478 0.000 1.149 75 M CA -0.697 54.348 55.300 -0.426 0.000 0.929 75 M CB 1.592 34.052 32.600 -0.233 0.000 1.683 75 M HN 0.674 nan 8.290 nan 0.000 0.470 76 N N 3.733 122.240 118.700 -0.323 0.000 2.319 76 N HA 0.764 5.504 4.740 0.000 0.000 0.305 76 N C -1.589 173.823 175.510 -0.164 0.000 1.103 76 N CA -0.300 52.630 53.050 -0.200 0.000 0.815 76 N CB 2.105 40.519 38.487 -0.121 0.000 1.288 76 N HN 0.567 nan 8.380 nan 0.000 0.493 77 I N 1.405 121.887 120.570 -0.147 0.000 2.534 77 I HA 0.281 4.451 4.170 0.000 0.000 0.286 77 I C -0.959 175.014 176.117 -0.239 0.000 1.094 77 I CA -0.873 60.288 61.300 -0.231 0.000 1.055 77 I CB 1.685 39.461 38.000 -0.374 0.000 1.225 77 I HN 0.175 nan 8.210 nan 0.000 0.435 78 K N 5.570 125.832 120.400 -0.230 0.000 2.156 78 K HA 0.583 4.903 4.320 0.000 0.000 0.271 78 K C -1.092 175.320 176.600 -0.313 0.000 0.995 78 K CA -0.118 56.074 56.287 -0.157 0.000 0.890 78 K CB 0.881 33.337 32.500 -0.073 0.000 1.073 78 K HN 0.247 nan 8.250 nan 0.000 0.454 79 F N 1.733 121.614 119.950 -0.115 0.000 2.325 79 F HA 0.299 4.826 4.527 0.000 0.000 0.369 79 F C 1.286 177.090 175.800 0.007 0.000 1.095 79 F CA -0.913 57.064 58.000 -0.038 0.000 1.082 79 F CB 1.004 39.932 39.000 -0.120 0.000 1.289 79 F HN 0.742 nan 8.300 nan 0.000 0.462 80 A N 2.910 125.786 122.820 0.093 0.000 2.038 80 A HA 0.071 4.391 4.320 0.000 0.000 0.224 80 A C 1.849 179.494 177.584 0.102 0.000 1.190 80 A CA 1.930 54.008 52.037 0.069 0.000 0.668 80 A CB -1.251 17.766 19.000 0.028 0.000 0.820 80 A HN 1.408 nan 8.150 nan 0.000 0.474 81 G N -1.209 107.682 108.800 0.152 0.000 2.527 81 G HA2 0.044 4.004 3.960 0.000 0.000 0.227 81 G HA3 0.044 4.004 3.960 0.000 0.000 0.227 81 G C -0.160 174.798 174.900 0.097 0.000 1.291 81 G CA 0.777 45.960 45.100 0.137 0.000 0.904 81 G HN 1.738 nan 8.290 nan 0.000 0.577 82 K N 0.000 120.445 120.400 0.076 0.000 2.780 82 K HA 0.000 4.320 4.320 0.000 0.000 0.191 82 K CA 0.000 56.320 56.287 0.055 0.000 0.838 82 K CB 0.000 32.534 32.500 0.057 0.000 1.064 82 K HN 0.000 nan 8.250 nan 0.000 0.543