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 3fki_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNPL 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 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.355 55.300 0.091 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 I N 0.626 121.249 120.570 0.087 0.000 8.603 2 I HA -0.178 3.991 4.170 -0.002 0.000 0.126 2 I C -0.053 175.825 176.117 -0.398 0.000 1.853 2 I CA 0.412 61.639 61.300 -0.122 0.000 2.050 2 I CB -1.054 36.890 38.000 -0.092 0.000 3.850 2 I HN 0.268 nan 8.210 nan 0.000 0.173 3 V N 8.393 127.835 119.914 -0.786 0.000 2.539 3 V HA -0.008 4.111 4.120 -0.002 0.000 0.300 3 V C -1.426 174.357 176.094 -0.518 0.000 1.019 3 V CA -0.487 61.203 62.300 -1.017 0.000 1.160 3 V CB -0.007 31.396 31.823 -0.699 0.000 0.901 3 V HN 0.560 nan 8.190 nan 0.000 0.481 4 P HA 0.048 nan 4.420 nan 0.000 0.263 4 P C -0.275 176.876 177.300 -0.249 0.000 1.195 4 P CA -0.027 62.905 63.100 -0.281 0.000 0.762 4 P CB 0.250 31.746 31.700 -0.339 0.000 0.799 5 V N 6.537 126.359 119.914 -0.153 0.000 2.458 5 V HA 0.016 4.135 4.120 -0.002 0.000 0.287 5 V C 0.795 176.816 176.094 -0.122 0.000 1.009 5 V CA 0.286 62.517 62.300 -0.114 0.000 1.091 5 V CB -1.341 30.442 31.823 -0.065 0.000 0.960 5 V HN 0.698 nan 8.190 nan 0.000 0.476 6 R N 1.846 122.265 120.500 -0.134 0.000 1.008 6 R HA -0.144 4.194 4.340 -0.002 0.000 0.429 6 R C -0.139 176.018 176.300 -0.238 0.000 1.364 6 R CA 0.204 56.223 56.100 -0.134 0.000 1.225 6 R CB -1.089 29.168 30.300 -0.072 0.000 3.501 6 R HN 0.890 nan 8.270 nan 0.000 0.510 7 C N 3.127 122.298 119.300 -0.216 0.000 2.652 7 C HA 0.307 4.766 4.460 -0.002 0.000 0.412 7 C C 1.921 176.799 174.990 -0.187 0.000 1.294 7 C CA -0.334 58.511 59.018 -0.289 0.000 2.127 7 C CB -0.370 27.270 27.740 -0.166 0.000 2.691 7 C HN 0.607 nan 8.230 nan 0.000 0.615 8 F N 2.610 122.542 119.950 -0.031 0.000 2.084 8 F HA -0.101 4.425 4.527 -0.002 0.000 0.296 8 F C 2.695 178.480 175.800 -0.025 0.000 1.111 8 F CA 1.577 59.562 58.000 -0.025 0.000 1.224 8 F CB -0.455 38.534 39.000 -0.018 0.000 0.991 8 F HN 0.784 nan 8.300 nan 0.000 0.471 9 S N 0.122 115.913 115.700 0.151 0.000 2.338 9 S HA -0.225 4.244 4.470 -0.002 0.000 0.218 9 S C 2.115 176.727 174.600 0.021 0.000 1.032 9 S CA 1.141 59.382 58.200 0.068 0.000 0.999 9 S CB -1.322 61.897 63.200 0.033 0.000 0.905 9 S HN 0.598 nan 8.310 nan 0.000 0.439 10 C N 0.460 119.753 119.300 -0.012 0.000 2.668 10 C HA 0.712 5.170 4.460 -0.002 0.000 0.283 10 C C 2.149 177.129 174.990 -0.018 0.000 1.317 10 C CA 0.306 59.308 59.018 -0.027 0.000 1.696 10 C CB -0.843 26.866 27.740 -0.052 0.000 2.138 10 C HN 1.140 nan 8.230 nan 0.000 0.520 11 G N 0.673 109.455 108.800 -0.030 0.000 2.145 11 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.145 11 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.145 11 G C -0.294 174.582 174.900 -0.039 0.000 1.017 11 G CA 0.167 45.251 45.100 -0.028 0.000 0.682 11 G HN 0.830 nan 8.290 nan 0.000 0.504 12 K N 1.119 121.489 120.400 -0.050 0.000 2.270 12 K HA 0.541 4.860 4.320 -0.002 0.000 0.276 12 K C 0.943 177.511 176.600 -0.054 0.000 1.023 12 K CA -0.389 55.870 56.287 -0.046 0.000 0.955 12 K CB 0.950 33.422 32.500 -0.046 0.000 0.975 12 K HN 0.323 nan 8.250 nan 0.000 0.471 13 V N 5.040 124.930 119.914 -0.040 0.000 2.486 13 V HA 0.024 4.143 4.120 -0.002 0.000 0.290 13 V C 0.140 176.207 176.094 -0.045 0.000 0.991 13 V CA 0.193 62.470 62.300 -0.039 0.000 1.142 13 V CB -0.188 31.621 31.823 -0.023 0.000 0.926 13 V HN 0.519 nan 8.190 nan 0.000 0.472 14 V N 4.291 124.166 119.914 -0.064 0.000 2.971 14 V HA 0.908 5.027 4.120 -0.002 0.000 0.309 14 V C 0.592 176.640 176.094 -0.077 0.000 1.130 14 V CA 0.667 62.926 62.300 -0.069 0.000 0.964 14 V CB 2.034 33.794 31.823 -0.105 0.000 1.029 14 V HN 0.967 nan 8.190 nan 0.000 0.427 15 G N 3.944 112.721 108.800 -0.039 0.000 2.796 15 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.198 15 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.198 15 G C 0.584 175.520 174.900 0.060 0.000 1.062 15 G CA 0.580 45.661 45.100 -0.031 0.000 0.752 15 G HN 0.897 nan 8.290 nan 0.000 0.487 16 D N 1.306 121.734 120.400 0.046 0.000 2.224 16 D HA 0.035 4.674 4.640 -0.002 0.000 0.205 16 D C 1.835 178.192 176.300 0.095 0.000 0.965 16 D CA 1.139 55.179 54.000 0.066 0.000 0.852 16 D CB -0.197 40.624 40.800 0.035 0.000 0.947 16 D HN 0.395 nan 8.370 nan 0.000 0.494 17 K N -0.088 120.370 120.400 0.098 0.000 2.432 17 K HA 0.025 4.344 4.320 -0.002 0.000 0.196 17 K C 1.549 178.264 176.600 0.192 0.000 1.038 17 K CA 0.065 56.419 56.287 0.112 0.000 0.986 17 K CB -0.344 32.202 32.500 0.077 0.000 0.782 17 K HN 0.343 nan 8.250 nan 0.000 0.485 18 W N 1.815 123.139 121.300 0.040 0.000 2.352 18 W HA -0.237 4.422 4.660 -0.001 0.000 0.322 18 W C 0.956 177.561 176.519 0.144 0.000 1.208 18 W CA 1.609 59.009 57.345 0.092 0.000 1.286 18 W CB 0.004 29.492 29.460 0.045 0.000 1.167 18 W HN 0.111 nan 8.180 nan 0.000 0.469 19 E N 0.257 120.450 120.200 -0.010 0.000 2.204 19 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 19 E C 2.249 178.772 176.600 -0.128 0.000 0.990 19 E CA 1.575 57.889 56.400 -0.142 0.000 0.821 19 E CB -0.155 29.560 29.700 0.024 0.000 0.750 19 E HN 0.159 nan 8.360 nan 0.000 0.477 20 S N 0.293 115.969 115.700 -0.040 0.000 2.371 20 S HA -0.149 4.320 4.470 -0.002 0.000 0.224 20 S C 1.705 176.276 174.600 -0.048 0.000 1.029 20 S CA 0.764 58.947 58.200 -0.027 0.000 0.978 20 S CB -0.312 62.902 63.200 0.023 0.000 0.833 20 S HN 0.395 nan 8.310 nan 0.000 0.466 21 Y N 2.063 122.265 120.300 -0.163 0.000 2.181 21 Y HA -0.026 4.523 4.550 -0.002 0.000 0.288 21 Y C 2.025 177.758 175.900 -0.278 0.000 1.146 21 Y CA 1.182 59.176 58.100 -0.178 0.000 1.164 21 Y CB -0.437 37.949 38.460 -0.124 0.000 0.982 21 Y HN 0.171 nan 8.280 nan 0.000 0.515 22 L N 0.328 121.231 121.223 -0.533 0.000 2.093 22 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 22 L C 1.887 178.524 176.870 -0.389 0.000 1.085 22 L CA 1.641 56.120 54.840 -0.602 0.000 0.755 22 L CB -0.458 41.197 42.059 -0.672 0.000 0.904 22 L HN 0.260 nan 8.230 nan 0.000 0.435 23 N N -0.475 118.057 118.700 -0.281 0.000 2.354 23 N HA -0.059 4.680 4.740 -0.002 0.000 0.179 23 N C 1.772 177.181 175.510 -0.168 0.000 1.021 23 N CA 0.909 53.848 53.050 -0.184 0.000 0.887 23 N CB -0.006 38.406 38.487 -0.125 0.000 0.974 23 N HN 0.366 nan 8.380 nan 0.000 0.437 24 L N 0.273 121.382 121.223 -0.191 0.000 2.395 24 L HA 0.026 4.365 4.340 -0.002 0.000 0.218 24 L C 2.045 178.797 176.870 -0.197 0.000 1.130 24 L CA 0.385 55.130 54.840 -0.158 0.000 0.826 24 L CB 0.026 42.014 42.059 -0.118 0.000 0.941 24 L HN 0.112 nan 8.230 nan 0.000 0.451 25 L N -1.606 119.440 121.223 -0.295 0.000 2.357 25 L HA -0.038 4.301 4.340 -0.002 0.000 0.211 25 L C 2.418 179.172 176.870 -0.194 0.000 1.075 25 L CA 0.723 55.392 54.840 -0.285 0.000 0.830 25 L CB 0.143 41.926 42.059 -0.460 0.000 0.996 25 L HN 0.213 nan 8.230 nan 0.000 0.467 26 Q N -0.670 119.018 119.800 -0.187 0.000 2.084 26 Q HA -0.131 4.207 4.340 -0.002 0.000 0.194 26 Q C 1.877 177.819 176.000 -0.096 0.000 0.969 26 Q CA 0.930 56.655 55.803 -0.130 0.000 0.829 26 Q CB 0.231 28.892 28.738 -0.128 0.000 0.904 26 Q HN 0.354 nan 8.270 nan 0.000 0.464 27 E N 0.604 120.748 120.200 -0.094 0.000 2.033 27 E HA -0.113 4.236 4.350 -0.002 0.000 0.189 27 E C 1.609 178.172 176.600 -0.062 0.000 0.979 27 E CA 0.907 57.266 56.400 -0.069 0.000 0.802 27 E CB 0.096 29.758 29.700 -0.063 0.000 0.763 27 E HN 0.359 nan 8.360 nan 0.000 0.449 28 D N 0.779 121.137 120.400 -0.070 0.000 2.269 28 D HA -0.069 4.570 4.640 -0.002 0.000 0.208 28 D C -0.302 175.964 176.300 -0.057 0.000 0.963 28 D CA 0.381 54.346 54.000 -0.058 0.000 0.864 28 D CB 0.098 40.864 40.800 -0.058 0.000 0.936 28 D HN 0.208 nan 8.370 nan 0.000 0.505 29 E N -0.169 119.987 120.200 -0.072 0.000 4.156 29 E HA -0.184 4.165 4.350 -0.002 0.000 0.158 29 E C -0.784 175.782 176.600 -0.057 0.000 1.861 29 E CA 0.146 56.506 56.400 -0.066 0.000 0.926 29 E CB -0.960 28.710 29.700 -0.050 0.000 1.062 29 E HN 0.292 nan 8.360 nan 0.000 0.347 30 L N 1.508 122.690 121.223 -0.069 0.000 2.341 30 L HA 0.470 4.809 4.340 -0.002 0.000 0.254 30 L C 0.205 177.046 176.870 -0.048 0.000 1.040 30 L CA -1.361 53.449 54.840 -0.049 0.000 0.837 30 L CB 1.289 43.321 42.059 -0.045 0.000 1.425 30 L HN 0.289 nan 8.230 nan 0.000 0.414 31 D N -0.482 119.904 120.400 -0.023 0.000 2.344 31 D HA 0.064 4.703 4.640 -0.002 0.000 0.244 31 D C 0.388 176.695 176.300 0.011 0.000 1.134 31 D CA -0.369 53.627 54.000 -0.006 0.000 0.930 31 D CB 1.327 42.131 40.800 0.006 0.000 1.175 31 D HN 0.471 nan 8.370 nan 0.000 0.437 32 E N 1.046 121.271 120.200 0.042 0.000 2.118 32 E HA -0.063 4.286 4.350 -0.002 0.000 0.195 32 E C 2.096 178.764 176.600 0.114 0.000 0.992 32 E CA 1.637 58.104 56.400 0.112 0.000 0.804 32 E CB -0.607 29.191 29.700 0.162 0.000 0.741 32 E HN 0.745 nan 8.360 nan 0.000 0.458 33 G N 0.127 108.971 108.800 0.074 0.000 2.491 33 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 33 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 33 G C 1.651 176.586 174.900 0.059 0.000 1.180 33 G CA 1.650 46.788 45.100 0.063 0.000 0.774 33 G HN 0.318 nan 8.290 nan 0.000 0.562 34 T N 1.449 116.029 114.554 0.044 0.000 2.904 34 T HA 0.207 4.556 4.350 -0.002 0.000 0.267 34 T C 2.759 177.486 174.700 0.044 0.000 1.059 34 T CA 1.182 63.303 62.100 0.035 0.000 1.137 34 T CB -0.239 68.640 68.868 0.019 0.000 0.879 34 T HN 0.385 nan 8.240 nan 0.000 0.467 35 A N 1.669 124.522 122.820 0.055 0.000 1.902 35 A HA 0.008 4.326 4.320 -0.002 0.000 0.217 35 A C 2.267 179.928 177.584 0.128 0.000 1.181 35 A CA 1.224 53.304 52.037 0.071 0.000 0.623 35 A CB -0.869 18.160 19.000 0.048 0.000 0.818 35 A HN 0.470 nan 8.150 nan 0.000 0.443 36 L N -0.523 120.789 121.223 0.149 0.000 2.056 36 L HA -0.130 4.208 4.340 -0.002 0.000 0.207 36 L C 2.773 179.686 176.870 0.072 0.000 1.078 36 L CA 1.435 56.347 54.840 0.120 0.000 0.749 36 L CB -0.386 41.732 42.059 0.099 0.000 0.901 36 L HN 0.294 nan 8.230 nan 0.000 0.433 37 S N -0.698 115.039 115.700 0.062 0.000 2.402 37 S HA -0.139 4.330 4.470 -0.002 0.000 0.229 37 S C 2.059 176.680 174.600 0.035 0.000 1.021 37 S CA 0.933 59.160 58.200 0.044 0.000 0.974 37 S CB -0.204 63.020 63.200 0.039 0.000 0.800 37 S HN 0.312 nan 8.310 nan 0.000 0.484 38 R N 0.592 121.115 120.500 0.038 0.000 2.193 38 R HA 0.199 4.538 4.340 -0.002 0.000 0.213 38 R C 1.628 177.946 176.300 0.031 0.000 1.055 38 R CA 0.463 56.580 56.100 0.028 0.000 0.995 38 R CB -0.119 30.195 30.300 0.023 0.000 0.893 38 R HN 0.338 nan 8.270 nan 0.000 0.459 39 L N -0.829 120.421 121.223 0.044 0.000 2.478 39 L HA 0.117 4.456 4.340 -0.002 0.000 0.223 39 L C 1.055 177.941 176.870 0.028 0.000 1.140 39 L CA 0.824 55.690 54.840 0.044 0.000 0.842 39 L CB 0.367 42.468 42.059 0.070 0.000 0.953 39 L HN 0.539 nan 8.230 nan 0.000 0.452 40 G N -0.007 108.807 108.800 0.022 0.000 2.148 40 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.203 40 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.203 40 G C 0.038 174.942 174.900 0.006 0.000 0.993 40 G CA -0.542 44.565 45.100 0.012 0.000 0.661 40 G HN 0.162 nan 8.290 nan 0.000 0.518 41 L N 1.263 122.493 121.223 0.012 0.000 2.315 41 L HA 0.369 4.708 4.340 -0.002 0.000 0.278 41 L C 1.696 178.574 176.870 0.012 0.000 1.088 41 L CA -0.283 54.559 54.840 0.004 0.000 0.899 41 L CB 0.825 42.886 42.059 0.004 0.000 1.277 41 L HN 0.388 nan 8.230 nan 0.000 0.431 42 K N 2.374 122.776 120.400 0.003 0.000 2.228 42 K HA 0.049 4.367 4.320 -0.002 0.000 0.202 42 K C 0.759 177.369 176.600 0.017 0.000 1.051 42 K CA 0.252 56.546 56.287 0.011 0.000 0.960 42 K CB 0.218 32.720 32.500 0.003 0.000 0.743 42 K HN 0.451 nan 8.250 nan 0.000 0.458 43 R N 0.569 121.062 120.500 -0.012 0.000 2.919 43 R HA 0.104 4.443 4.340 -0.002 0.000 0.260 43 R C 0.501 176.786 176.300 -0.026 0.000 1.067 43 R CA -0.734 55.342 56.100 -0.039 0.000 1.003 43 R CB 0.003 30.206 30.300 -0.161 0.000 1.192 43 R HN 0.172 nan 8.270 nan 0.000 0.488 44 Y N -0.943 119.360 120.300 0.005 0.000 2.519 44 Y HA 0.027 4.576 4.550 -0.002 0.000 0.287 44 Y C 2.181 178.082 175.900 0.003 0.000 1.128 44 Y CA 0.171 58.275 58.100 0.006 0.000 1.282 44 Y CB -1.049 37.418 38.460 0.012 0.000 1.027 44 Y HN 0.650 nan 8.280 nan 0.000 0.551 45 C N 0.481 119.614 119.300 -0.279 0.000 2.413 45 C HA -0.213 4.246 4.460 -0.002 0.000 0.276 45 C C 2.451 177.404 174.990 -0.062 0.000 1.248 45 C CA 0.524 59.454 59.018 -0.148 0.000 1.742 45 C CB -1.659 25.951 27.740 -0.217 0.000 2.017 45 C HN 0.759 nan 8.230 nan 0.000 0.481 46 C N 0.024 119.277 119.300 -0.077 0.000 2.563 46 C HA 0.271 4.730 4.460 -0.002 0.000 0.268 46 C C 2.784 177.742 174.990 -0.053 0.000 1.365 46 C CA 0.018 58.991 59.018 -0.075 0.000 1.754 46 C CB -1.487 26.208 27.740 -0.075 0.000 1.932 46 C HN 0.614 nan 8.230 nan 0.000 0.536 47 R N 2.067 122.563 120.500 -0.006 0.000 2.062 47 R HA -0.081 4.257 4.340 -0.002 0.000 0.229 47 R C 2.241 178.548 176.300 0.012 0.000 1.128 47 R CA 1.719 57.828 56.100 0.014 0.000 0.960 47 R CB -0.310 30.034 30.300 0.074 0.000 0.855 47 R HN 0.605 nan 8.270 nan 0.000 0.432 48 R N 0.113 120.644 120.500 0.053 0.000 2.395 48 R HA -0.051 4.288 4.340 -0.002 0.000 0.203 48 R C 1.366 177.678 176.300 0.021 0.000 1.076 48 R CA 1.082 57.218 56.100 0.060 0.000 1.059 48 R CB -0.289 30.076 30.300 0.110 0.000 0.860 48 R HN 0.142 nan 8.270 nan 0.000 0.476 49 M N -0.717 118.858 119.600 -0.041 0.000 2.615 49 M HA 0.291 4.770 4.480 -0.002 0.000 0.262 49 M C 1.154 177.399 176.300 -0.090 0.000 1.198 49 M CA 0.797 56.032 55.300 -0.110 0.000 1.165 49 M CB 0.391 32.861 32.600 -0.217 0.000 1.310 49 M HN 0.164 nan 8.290 nan 0.000 0.494 50 I N 0.006 120.517 120.570 -0.097 0.000 2.499 50 I HA -0.023 4.146 4.170 -0.002 0.000 0.243 50 I C 1.921 177.970 176.117 -0.114 0.000 1.085 50 I CA 0.965 62.177 61.300 -0.147 0.000 1.422 50 I CB -1.319 36.494 38.000 -0.312 0.000 1.165 50 I HN 0.296 nan 8.210 nan 0.000 0.440 51 L N -1.073 120.083 121.223 -0.111 0.000 2.622 51 L HA 0.096 4.435 4.340 -0.002 0.000 0.233 51 L C 1.356 178.279 176.870 0.089 0.000 1.156 51 L CA 0.865 55.720 54.840 0.025 0.000 0.866 51 L CB -0.788 41.314 42.059 0.072 0.000 0.980 51 L HN 0.046 nan 8.230 nan 0.000 0.448 52 T N -2.804 111.796 114.554 0.076 0.000 3.019 52 T HA 0.052 4.401 4.350 -0.002 0.000 0.247 52 T C 0.639 175.389 174.700 0.083 0.000 0.992 52 T CA -0.006 62.141 62.100 0.079 0.000 1.036 52 T CB -0.262 68.650 68.868 0.072 0.000 1.063 52 T HN 0.460 nan 8.240 nan 0.000 0.476 53 H N 2.990 122.050 119.070 -0.016 0.000 2.929 53 H HA 0.275 4.830 4.556 -0.002 0.000 0.317 53 H C -0.946 174.350 175.328 -0.055 0.000 1.031 53 H CA 0.227 56.237 56.048 -0.063 0.000 1.466 53 H CB 0.281 29.945 29.762 -0.164 0.000 1.482 53 H HN -0.022 nan 8.280 nan 0.000 0.561 54 V N 5.921 125.490 119.914 -0.575 0.000 2.406 54 V HA -0.064 4.054 4.120 -0.002 0.000 0.272 54 V C 0.563 176.193 176.094 -0.774 0.000 1.043 54 V CA -0.543 61.484 62.300 -0.454 0.000 0.915 54 V CB 0.957 32.678 31.823 -0.170 0.000 0.988 54 V HN 0.773 nan 8.190 nan 0.000 0.466 55 D N 4.217 124.310 120.400 -0.512 0.000 2.600 55 D HA 0.161 4.800 4.640 -0.002 0.000 0.226 55 D C 1.124 177.403 176.300 -0.034 0.000 1.119 55 D CA 0.273 54.106 54.000 -0.278 0.000 1.051 55 D CB 0.123 40.908 40.800 -0.025 0.000 1.106 55 D HN 0.517 nan 8.370 nan 0.000 0.491 56 L N 1.936 123.157 121.223 -0.004 0.000 2.141 56 L HA -0.109 4.230 4.340 -0.002 0.000 0.209 56 L C 2.170 179.271 176.870 0.384 0.000 1.094 56 L CA 0.197 55.145 54.840 0.180 0.000 0.763 56 L CB -0.337 41.917 42.059 0.326 0.000 0.908 56 L HN 0.394 nan 8.230 nan 0.000 0.437 57 I N 0.597 121.360 120.570 0.322 0.000 2.236 57 I HA -0.344 3.825 4.170 -0.002 0.000 0.249 57 I C 2.301 178.584 176.117 0.276 0.000 1.102 57 I CA 1.728 63.216 61.300 0.314 0.000 1.365 57 I CB -0.218 37.854 38.000 0.120 0.000 1.051 57 I HN 0.279 nan 8.210 nan 0.000 0.420 58 E N -0.026 120.286 120.200 0.187 0.000 2.118 58 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 58 E C 2.011 178.664 176.600 0.088 0.000 0.992 58 E CA 1.088 57.569 56.400 0.136 0.000 0.804 58 E CB -0.083 29.695 29.700 0.130 0.000 0.741 58 E HN 0.468 nan 8.360 nan 0.000 0.458 59 K N 0.030 120.463 120.400 0.055 0.000 2.116 59 K HA -0.060 4.259 4.320 -0.002 0.000 0.203 59 K C 1.900 178.454 176.600 -0.077 0.000 1.052 59 K CA 0.783 57.020 56.287 -0.083 0.000 0.952 59 K CB -0.237 32.153 32.500 -0.183 0.000 0.729 59 K HN 0.132 nan 8.250 nan 0.000 0.446 60 F N 1.515 121.533 119.950 0.113 0.000 2.186 60 F HA -0.078 4.449 4.527 -0.001 0.000 0.299 60 F C 2.193 178.128 175.800 0.226 0.000 1.090 60 F CA 0.900 59.035 58.000 0.225 0.000 1.307 60 F CB -0.532 38.551 39.000 0.138 0.000 1.019 60 F HN -0.131 nan 8.300 nan 0.000 0.489 61 L N -0.669 120.731 121.223 0.295 0.000 2.201 61 L HA -0.141 4.198 4.340 -0.002 0.000 0.212 61 L C 2.409 179.354 176.870 0.126 0.000 1.105 61 L CA 0.931 55.885 54.840 0.190 0.000 0.775 61 L CB -0.534 41.605 42.059 0.133 0.000 0.913 61 L HN 0.006 nan 8.230 nan 0.000 0.440 62 R N -0.879 119.644 120.500 0.037 0.000 2.237 62 R HA -0.089 4.250 4.340 -0.002 0.000 0.219 62 R C 0.243 176.479 176.300 -0.106 0.000 1.080 62 R CA 0.399 56.453 56.100 -0.077 0.000 0.995 62 R CB -0.017 30.173 30.300 -0.184 0.000 0.875 62 R HN 0.183 nan 8.270 nan 0.000 0.462 63 Y N 0.885 121.203 120.300 0.029 0.000 2.385 63 Y HA -0.020 4.529 4.550 -0.002 0.000 0.346 63 Y C 0.953 176.872 175.900 0.032 0.000 1.270 63 Y CA -0.443 57.674 58.100 0.027 0.000 1.472 63 Y CB 0.229 38.713 38.460 0.040 0.000 1.354 63 Y HN -0.021 nan 8.280 nan 0.000 0.611 64 N N 2.705 121.533 118.700 0.212 0.000 2.479 64 N HA 0.093 4.832 4.740 -0.002 0.000 0.257 64 N C -2.238 173.340 175.510 0.113 0.000 1.232 64 N CA -0.965 52.160 53.050 0.124 0.000 0.920 64 N CB -0.002 38.541 38.487 0.093 0.000 1.105 64 N HN 0.392 nan 8.380 nan 0.000 0.444 65 P HA 0.076 nan 4.420 nan 0.000 0.270 65 P C 0.385 177.714 177.300 0.047 0.000 1.221 65 P CA -0.128 63.009 63.100 0.062 0.000 0.788 65 P CB 0.587 32.315 31.700 0.046 0.000 0.904 66 L N 0.000 121.244 121.223 0.036 0.000 2.949 66 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 66 L CA 0.000 54.852 54.840 0.020 0.000 0.813 66 L CB 0.000 42.068 42.059 0.016 0.000 0.961 66 L HN 0.000 nan 8.230 nan 0.000 0.502