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 1k83_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 0.000 176.396 176.300 0.160 0.000 1.140 1 M CA 0.000 55.410 55.300 0.183 0.000 0.988 1 M CB 0.000 32.770 32.600 0.284 0.000 1.302 2 I N 0.312 120.991 120.570 0.181 0.000 2.934 2 I HA 0.455 4.625 4.170 -0.000 0.000 0.306 2 I C -0.253 175.744 176.117 -0.201 0.000 1.110 2 I CA -1.629 59.694 61.300 0.038 0.000 1.019 2 I CB 2.266 40.258 38.000 -0.012 0.000 1.227 2 I HN -0.253 nan 8.210 nan 0.000 0.434 3 V N 3.812 123.265 119.914 -0.768 0.000 2.621 3 V HA -0.051 4.069 4.120 -0.000 0.000 0.300 3 V C -2.106 173.757 176.094 -0.384 0.000 1.031 3 V CA -0.590 61.163 62.300 -0.913 0.000 1.210 3 V CB -1.106 30.329 31.823 -0.647 0.000 0.864 3 V HN 0.551 nan 8.190 nan 0.000 0.477 4 P HA 0.096 nan 4.420 nan 0.000 0.267 4 P C 1.081 178.293 177.300 -0.146 0.000 1.200 4 P CA -0.117 62.894 63.100 -0.148 0.000 0.772 4 P CB 0.722 32.293 31.700 -0.215 0.000 0.855 5 V N 2.419 122.292 119.914 -0.067 0.000 2.343 5 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 5 V C 1.170 177.227 176.094 -0.063 0.000 1.051 5 V CA 1.785 64.055 62.300 -0.050 0.000 1.036 5 V CB -0.686 31.130 31.823 -0.012 0.000 0.654 5 V HN 0.569 nan 8.190 nan 0.000 0.451 6 R N -1.697 118.765 120.500 -0.064 0.000 2.867 6 R HA 0.452 4.792 4.340 -0.000 0.000 0.268 6 R C -0.927 175.278 176.300 -0.159 0.000 1.014 6 R CA -0.673 55.382 56.100 -0.076 0.000 0.946 6 R CB 1.527 31.816 30.300 -0.018 0.000 1.208 6 R HN 0.275 nan 8.270 nan 0.000 0.477 7 C N 2.655 121.865 119.300 -0.150 0.000 2.651 7 C HA 0.166 4.626 4.460 -0.000 0.000 0.410 7 C C 1.799 176.746 174.990 -0.072 0.000 1.372 7 C CA -0.328 58.566 59.018 -0.207 0.000 1.707 7 C CB -1.666 26.001 27.740 -0.121 0.000 2.501 7 C HN 0.844 nan 8.230 nan 0.000 0.598 8 F N 3.326 123.271 119.950 -0.008 0.000 2.063 8 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 8 F C 2.618 178.416 175.800 -0.004 0.000 1.109 8 F CA 1.885 59.883 58.000 -0.004 0.000 1.212 8 F CB -0.490 38.512 39.000 0.003 0.000 0.973 8 F HN 0.684 nan 8.300 nan 0.000 0.480 9 S N -0.458 115.352 115.700 0.184 0.000 2.355 9 S HA -0.208 4.262 4.470 -0.000 0.000 0.222 9 S C 1.883 176.511 174.600 0.046 0.000 1.031 9 S CA 1.458 59.716 58.200 0.098 0.000 0.993 9 S CB -0.637 62.605 63.200 0.070 0.000 0.859 9 S HN 0.672 nan 8.310 nan 0.000 0.453 10 C N -1.250 118.062 119.300 0.019 0.000 3.270 10 C HA 0.767 5.227 4.460 -0.000 0.000 0.369 10 C C 1.934 176.924 174.990 0.000 0.000 1.326 10 C CA 0.150 59.168 59.018 -0.001 0.000 1.846 10 C CB 0.059 27.782 27.740 -0.028 0.000 2.534 10 C HN 0.625 nan 8.230 nan 0.000 0.649 11 G N 0.635 109.435 108.800 0.001 0.000 2.253 11 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.209 11 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.209 11 G C 0.110 175.000 174.900 -0.018 0.000 0.997 11 G CA 0.092 45.191 45.100 -0.000 0.000 0.640 11 G HN 0.505 nan 8.290 nan 0.000 0.496 12 K N 1.288 121.671 120.400 -0.029 0.000 2.578 12 K HA 0.139 4.459 4.320 -0.000 0.000 0.279 12 K C 0.683 177.259 176.600 -0.040 0.000 0.983 12 K CA 0.372 56.638 56.287 -0.035 0.000 1.078 12 K CB 0.421 32.893 32.500 -0.047 0.000 0.852 12 K HN 0.244 nan 8.250 nan 0.000 0.490 13 V N 5.511 125.407 119.914 -0.031 0.000 2.508 13 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 13 V C 1.108 177.178 176.094 -0.040 0.000 1.041 13 V CA -0.011 62.270 62.300 -0.032 0.000 1.016 13 V CB 1.434 33.246 31.823 -0.018 0.000 0.984 13 V HN 0.634 nan 8.190 nan 0.000 0.478 14 V N 4.021 123.899 119.914 -0.059 0.000 3.485 14 V HA 0.180 4.300 4.120 -0.000 0.000 0.280 14 V C 1.969 178.026 176.094 -0.061 0.000 1.495 14 V CA 0.805 63.064 62.300 -0.068 0.000 1.018 14 V CB 0.641 32.393 31.823 -0.118 0.000 0.818 14 V HN 0.917 nan 8.190 nan 0.000 0.436 15 G N 1.202 109.964 108.800 -0.063 0.000 2.807 15 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.207 15 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.207 15 G C 0.804 175.702 174.900 -0.002 0.000 1.151 15 G CA 1.043 46.109 45.100 -0.057 0.000 0.800 15 G HN 0.680 nan 8.290 nan 0.000 0.523 16 D N -0.851 119.558 120.400 0.015 0.000 2.469 16 D HA 0.071 4.711 4.640 -0.000 0.000 0.215 16 D C 1.234 177.572 176.300 0.063 0.000 1.154 16 D CA -0.122 53.901 54.000 0.039 0.000 0.832 16 D CB -0.043 40.770 40.800 0.021 0.000 1.008 16 D HN 0.263 nan 8.370 nan 0.000 0.506 17 K N -0.328 120.123 120.400 0.085 0.000 2.413 17 K HA 0.119 4.439 4.320 -0.000 0.000 0.204 17 K C 1.066 177.788 176.600 0.204 0.000 1.041 17 K CA -0.596 55.756 56.287 0.108 0.000 1.082 17 K CB 0.592 33.132 32.500 0.066 0.000 0.871 17 K HN 0.120 nan 8.250 nan 0.000 0.535 18 W N 2.919 124.217 121.300 -0.004 0.000 2.409 18 W HA -0.123 4.537 4.660 -0.000 0.000 0.299 18 W C 1.062 177.635 176.519 0.091 0.000 1.203 18 W CA 1.447 58.812 57.345 0.034 0.000 1.298 18 W CB 0.376 29.809 29.460 -0.045 0.000 1.127 18 W HN 0.102 nan 8.180 nan 0.000 0.528 19 E N 0.380 120.604 120.200 0.040 0.000 2.072 19 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 19 E C 2.238 178.766 176.600 -0.120 0.000 0.982 19 E CA 1.632 57.971 56.400 -0.103 0.000 0.803 19 E CB -0.558 29.146 29.700 0.007 0.000 0.755 19 E HN 0.093 nan 8.360 nan 0.000 0.453 20 S N 1.306 116.989 115.700 -0.029 0.000 2.365 20 S HA -0.255 4.215 4.470 -0.000 0.000 0.221 20 S C 1.905 176.473 174.600 -0.053 0.000 1.037 20 S CA 1.589 59.775 58.200 -0.023 0.000 1.060 20 S CB -0.759 62.457 63.200 0.027 0.000 0.974 20 S HN 0.351 nan 8.310 nan 0.000 0.427 21 Y N 1.973 122.190 120.300 -0.138 0.000 2.139 21 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 21 Y C 2.077 177.813 175.900 -0.274 0.000 1.179 21 Y CA 1.231 59.230 58.100 -0.167 0.000 1.161 21 Y CB -0.626 37.756 38.460 -0.130 0.000 0.970 21 Y HN 0.107 nan 8.280 nan 0.000 0.511 22 L N 0.813 121.747 121.223 -0.482 0.000 2.046 22 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 22 L C 2.122 178.764 176.870 -0.379 0.000 1.077 22 L CA 1.773 56.271 54.840 -0.570 0.000 0.747 22 L CB -1.090 40.605 42.059 -0.606 0.000 0.896 22 L HN 0.293 nan 8.230 nan 0.000 0.432 23 N N -0.560 117.982 118.700 -0.264 0.000 2.106 23 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 23 N C 1.878 177.277 175.510 -0.186 0.000 1.029 23 N CA 1.024 53.965 53.050 -0.183 0.000 0.848 23 N CB -0.338 38.077 38.487 -0.120 0.000 1.007 23 N HN 0.298 nan 8.380 nan 0.000 0.423 24 L N 0.748 121.853 121.223 -0.197 0.000 2.450 24 L HA -0.145 4.195 4.340 -0.000 0.000 0.225 24 L C 1.836 178.578 176.870 -0.215 0.000 1.145 24 L CA 0.640 55.377 54.840 -0.173 0.000 0.801 24 L CB -0.209 41.764 42.059 -0.143 0.000 0.924 24 L HN 0.175 nan 8.230 nan 0.000 0.447 25 L N -1.941 119.109 121.223 -0.289 0.000 2.356 25 L HA -0.051 4.289 4.340 -0.000 0.000 0.193 25 L C 2.444 179.209 176.870 -0.176 0.000 1.087 25 L CA 0.483 55.166 54.840 -0.262 0.000 0.817 25 L CB -0.467 41.373 42.059 -0.365 0.000 1.035 25 L HN 0.170 nan 8.230 nan 0.000 0.482 26 Q N 0.875 120.570 119.800 -0.174 0.000 1.942 26 Q HA -0.231 4.109 4.340 -0.000 0.000 0.203 26 Q C 1.858 177.801 176.000 -0.095 0.000 0.987 26 Q CA 1.926 57.655 55.803 -0.122 0.000 0.844 26 Q CB 0.022 28.689 28.738 -0.118 0.000 0.911 26 Q HN 0.414 nan 8.270 nan 0.000 0.423 27 E N -0.238 119.905 120.200 -0.094 0.000 2.347 27 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 27 E C 0.540 177.101 176.600 -0.065 0.000 1.008 27 E CA 1.035 57.393 56.400 -0.071 0.000 0.852 27 E CB 0.235 29.896 29.700 -0.066 0.000 0.783 27 E HN 0.404 nan 8.360 nan 0.000 0.505 28 D N -0.311 120.043 120.400 -0.076 0.000 2.433 28 D HA 0.036 4.676 4.640 -0.000 0.000 0.211 28 D C -0.599 175.663 176.300 -0.062 0.000 1.114 28 D CA -0.026 53.936 54.000 -0.063 0.000 0.837 28 D CB 0.465 41.226 40.800 -0.064 0.000 0.984 28 D HN 0.000 nan 8.370 nan 0.000 0.505 29 E N 0.459 120.614 120.200 -0.074 0.000 2.238 29 E HA -0.224 4.126 4.350 -0.000 0.000 0.219 29 E C -0.310 176.253 176.600 -0.062 0.000 1.275 29 E CA 0.098 56.457 56.400 -0.068 0.000 0.714 29 E CB -1.210 28.460 29.700 -0.050 0.000 1.154 29 E HN 0.446 nan 8.360 nan 0.000 0.363 30 L N 0.735 121.912 121.223 -0.076 0.000 2.472 30 L HA 0.315 4.655 4.340 -0.000 0.000 0.256 30 L C 0.944 177.775 176.870 -0.064 0.000 1.111 30 L CA -0.684 54.120 54.840 -0.060 0.000 0.800 30 L CB 0.506 42.529 42.059 -0.060 0.000 1.286 30 L HN 0.129 nan 8.230 nan 0.000 0.479 31 D N -1.093 119.286 120.400 -0.036 0.000 2.228 31 D HA 0.127 4.767 4.640 -0.000 0.000 0.247 31 D C 0.193 176.498 176.300 0.008 0.000 0.995 31 D CA -0.510 53.478 54.000 -0.019 0.000 0.903 31 D CB 1.619 42.419 40.800 0.001 0.000 1.205 31 D HN 0.398 nan 8.370 nan 0.000 0.459 32 E N 1.336 121.560 120.200 0.040 0.000 2.130 32 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 32 E C 2.024 178.727 176.600 0.172 0.000 0.998 32 E CA 1.779 58.277 56.400 0.164 0.000 0.806 32 E CB -0.518 29.314 29.700 0.221 0.000 0.738 32 E HN 0.745 nan 8.360 nan 0.000 0.459 33 G N -0.032 108.827 108.800 0.099 0.000 2.404 33 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 33 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 33 G C 1.681 176.624 174.900 0.072 0.000 1.174 33 G CA 1.330 46.478 45.100 0.080 0.000 0.780 33 G HN 0.280 nan 8.290 nan 0.000 0.537 34 T N 1.608 116.195 114.554 0.054 0.000 2.812 34 T HA 0.126 4.476 4.350 -0.000 0.000 0.264 34 T C 2.827 177.558 174.700 0.053 0.000 1.042 34 T CA 1.266 63.390 62.100 0.040 0.000 1.140 34 T CB -0.334 68.546 68.868 0.020 0.000 0.870 34 T HN 0.352 nan 8.240 nan 0.000 0.445 35 A N 1.500 124.359 122.820 0.065 0.000 1.883 35 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 35 A C 2.291 179.974 177.584 0.166 0.000 1.186 35 A CA 1.355 53.444 52.037 0.087 0.000 0.624 35 A CB -0.927 18.097 19.000 0.040 0.000 0.822 35 A HN 0.471 nan 8.150 nan 0.000 0.444 36 L N -0.624 120.716 121.223 0.195 0.000 2.056 36 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 36 L C 2.838 179.751 176.870 0.071 0.000 1.078 36 L CA 1.480 56.398 54.840 0.130 0.000 0.749 36 L CB -0.433 41.676 42.059 0.083 0.000 0.901 36 L HN 0.325 nan 8.230 nan 0.000 0.433 37 S N -0.576 115.160 115.700 0.061 0.000 2.399 37 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 37 S C 1.988 176.608 174.600 0.034 0.000 1.022 37 S CA 1.014 59.238 58.200 0.039 0.000 0.983 37 S CB -0.225 62.995 63.200 0.035 0.000 0.803 37 S HN 0.314 nan 8.310 nan 0.000 0.480 38 R N 0.391 120.916 120.500 0.040 0.000 2.316 38 R HA 0.191 4.531 4.340 -0.000 0.000 0.202 38 R C 1.204 177.524 176.300 0.033 0.000 1.029 38 R CA 0.451 56.569 56.100 0.030 0.000 1.018 38 R CB -0.085 30.230 30.300 0.025 0.000 0.888 38 R HN 0.358 nan 8.270 nan 0.000 0.471 39 L N -1.078 120.173 121.223 0.046 0.000 2.607 39 L HA 0.214 4.554 4.340 -0.000 0.000 0.228 39 L C 0.995 177.879 176.870 0.023 0.000 1.123 39 L CA 0.336 55.202 54.840 0.043 0.000 0.890 39 L CB 0.655 42.755 42.059 0.068 0.000 1.103 39 L HN 0.413 nan 8.230 nan 0.000 0.468 40 G N 0.551 109.361 108.800 0.018 0.000 2.157 40 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 40 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 40 G C 0.272 175.171 174.900 -0.002 0.000 0.979 40 G CA -0.304 44.799 45.100 0.006 0.000 0.650 40 G HN 0.230 nan 8.290 nan 0.000 0.529 41 L N 1.231 122.454 121.223 0.000 0.000 2.395 41 L HA 0.282 4.622 4.340 -0.000 0.000 0.268 41 L C 1.885 178.753 176.870 -0.003 0.000 1.223 41 L CA 0.269 55.102 54.840 -0.012 0.000 1.093 41 L CB 0.177 42.224 42.059 -0.020 0.000 1.349 41 L HN 0.482 nan 8.230 nan 0.000 0.427 42 K N 2.285 122.678 120.400 -0.012 0.000 2.098 42 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 42 K C 0.580 177.169 176.600 -0.018 0.000 1.051 42 K CA 0.045 56.328 56.287 -0.007 0.000 0.957 42 K CB 0.048 32.541 32.500 -0.011 0.000 0.738 42 K HN 0.430 nan 8.250 nan 0.000 0.447 43 R N 1.298 121.760 120.500 -0.064 0.000 2.357 43 R HA 0.100 4.440 4.340 -0.000 0.000 0.296 43 R C 0.393 176.615 176.300 -0.130 0.000 1.052 43 R CA -0.658 55.350 56.100 -0.152 0.000 0.988 43 R CB -0.085 30.080 30.300 -0.225 0.000 1.025 43 R HN 0.214 nan 8.270 nan 0.000 0.469 44 Y N 1.230 121.529 120.300 -0.001 0.000 2.446 44 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 44 Y C 1.745 177.642 175.900 -0.006 0.000 1.159 44 Y CA 0.413 58.512 58.100 -0.002 0.000 1.297 44 Y CB -1.262 37.202 38.460 0.005 0.000 0.974 44 Y HN 0.700 nan 8.280 nan 0.000 0.557 45 C N -1.558 117.725 119.300 -0.028 0.000 2.446 45 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 45 C C 2.597 177.586 174.990 -0.002 0.000 1.275 45 C CA 0.302 59.345 59.018 0.040 0.000 1.727 45 C CB -1.573 26.145 27.740 -0.037 0.000 2.010 45 C HN 0.697 nan 8.230 nan 0.000 0.486 46 C N 1.190 120.462 119.300 -0.046 0.000 2.446 46 C HA 0.011 4.471 4.460 -0.000 0.000 0.279 46 C C 3.098 178.054 174.990 -0.058 0.000 1.366 46 C CA 0.543 59.520 59.018 -0.068 0.000 1.763 46 C CB -1.292 26.407 27.740 -0.069 0.000 1.929 46 C HN 0.610 nan 8.230 nan 0.000 0.509 47 R N 1.949 122.441 120.500 -0.013 0.000 2.070 47 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 47 R C 2.329 178.617 176.300 -0.019 0.000 1.138 47 R CA 1.929 58.026 56.100 -0.006 0.000 0.936 47 R CB -0.664 29.668 30.300 0.054 0.000 0.839 47 R HN 0.619 nan 8.270 nan 0.000 0.429 48 R N 0.750 121.264 120.500 0.024 0.000 2.139 48 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 48 R C 2.038 178.322 176.300 -0.026 0.000 1.145 48 R CA 1.764 57.877 56.100 0.021 0.000 0.976 48 R CB -0.574 29.763 30.300 0.061 0.000 0.866 48 R HN 0.063 nan 8.270 nan 0.000 0.449 49 M N 0.391 119.940 119.600 -0.085 0.000 2.108 49 M HA -0.062 4.418 4.480 -0.000 0.000 0.261 49 M C 1.732 177.951 176.300 -0.135 0.000 1.066 49 M CA 1.599 56.792 55.300 -0.178 0.000 1.107 49 M CB -0.076 32.370 32.600 -0.258 0.000 1.356 49 M HN 0.272 nan 8.290 nan 0.000 0.406 50 I N -1.487 119.003 120.570 -0.132 0.000 2.512 50 I HA -0.098 4.071 4.170 -0.000 0.000 0.247 50 I C 2.155 178.224 176.117 -0.081 0.000 1.094 50 I CA 0.625 61.842 61.300 -0.138 0.000 1.427 50 I CB -1.461 36.343 38.000 -0.327 0.000 1.149 50 I HN 0.262 nan 8.210 nan 0.000 0.438 51 L N 0.941 122.090 121.223 -0.122 0.000 2.189 51 L HA -0.198 4.142 4.340 -0.000 0.000 0.214 51 L C 1.993 178.917 176.870 0.089 0.000 1.097 51 L CA 2.056 56.897 54.840 0.002 0.000 0.764 51 L CB -0.860 41.212 42.059 0.022 0.000 0.900 51 L HN 0.143 nan 8.230 nan 0.000 0.436 52 T N -1.926 112.666 114.554 0.064 0.000 3.014 52 T HA 0.035 4.385 4.350 -0.000 0.000 0.250 52 T C 0.659 175.395 174.700 0.061 0.000 1.060 52 T CA -0.164 61.976 62.100 0.066 0.000 1.040 52 T CB -0.374 68.522 68.868 0.048 0.000 0.971 52 T HN 0.468 nan 8.240 nan 0.000 0.497 53 H N 1.552 120.598 119.070 -0.040 0.000 2.998 53 H HA 0.143 4.699 4.556 -0.000 0.000 0.353 53 H C -1.073 174.208 175.328 -0.077 0.000 1.099 53 H CA 0.769 56.738 56.048 -0.131 0.000 1.393 53 H CB 0.420 29.973 29.762 -0.350 0.000 1.343 53 H HN -0.033 nan 8.280 nan 0.000 0.609 54 V N 5.024 124.337 119.914 -1.001 0.000 2.419 54 V HA -0.026 4.094 4.120 -0.000 0.000 0.287 54 V C -0.183 175.423 176.094 -0.813 0.000 1.017 54 V CA -0.757 61.198 62.300 -0.574 0.000 0.844 54 V CB 1.321 32.977 31.823 -0.280 0.000 1.011 54 V HN 0.755 nan 8.190 nan 0.000 0.429 55 D N 3.917 124.083 120.400 -0.391 0.000 2.671 55 D HA 0.187 4.827 4.640 -0.000 0.000 0.228 55 D C 1.209 177.433 176.300 -0.126 0.000 1.102 55 D CA 0.292 54.243 54.000 -0.081 0.000 1.044 55 D CB 0.185 41.136 40.800 0.252 0.000 1.113 55 D HN 0.532 nan 8.370 nan 0.000 0.480 56 L N 1.641 122.716 121.223 -0.247 0.000 2.465 56 L HA -0.034 4.306 4.340 -0.000 0.000 0.224 56 L C 2.206 178.619 176.870 -0.760 0.000 1.145 56 L CA 0.235 54.794 54.840 -0.469 0.000 0.834 56 L CB -0.220 41.557 42.059 -0.469 0.000 0.944 56 L HN 0.475 nan 8.230 nan 0.000 0.451 57 I N -0.117 120.290 120.570 -0.272 0.000 2.286 57 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 57 I C 2.389 178.471 176.117 -0.057 0.000 1.115 57 I CA 1.303 62.591 61.300 -0.019 0.000 1.392 57 I CB 0.018 38.118 38.000 0.167 0.000 1.065 57 I HN 0.259 nan 8.210 nan 0.000 0.418 58 E N 0.913 121.077 120.200 -0.060 0.000 2.219 58 E HA -0.283 4.067 4.350 -0.000 0.000 0.198 58 E C 1.999 178.558 176.600 -0.070 0.000 0.998 58 E CA 1.284 57.674 56.400 -0.017 0.000 0.818 58 E CB -0.073 29.640 29.700 0.022 0.000 0.741 58 E HN 0.563 nan 8.360 nan 0.000 0.477 59 K N -0.758 119.522 120.400 -0.200 0.000 2.211 59 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 59 K C 1.787 178.385 176.600 -0.004 0.000 1.052 59 K CA 0.263 56.446 56.287 -0.174 0.000 0.973 59 K CB 0.031 32.387 32.500 -0.241 0.000 0.766 59 K HN -0.019 nan 8.250 nan 0.000 0.466 60 F N 1.070 121.119 119.950 0.164 0.000 2.146 60 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 60 F C 1.683 177.627 175.800 0.241 0.000 1.096 60 F CA 0.779 58.954 58.000 0.292 0.000 1.275 60 F CB -0.776 38.325 39.000 0.167 0.000 1.008 60 F HN -0.095 nan 8.300 nan 0.000 0.480 61 L N -0.192 121.197 121.223 0.277 0.000 2.349 61 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 61 L C 2.108 179.030 176.870 0.087 0.000 1.130 61 L CA 1.011 55.950 54.840 0.165 0.000 0.791 61 L CB -0.562 41.561 42.059 0.106 0.000 0.918 61 L HN 0.095 nan 8.230 nan 0.000 0.444 62 R N -1.100 119.397 120.500 -0.005 0.000 2.313 62 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 62 R C -0.342 175.824 176.300 -0.224 0.000 0.958 62 R CA 0.119 56.132 56.100 -0.145 0.000 1.047 62 R CB -0.073 30.081 30.300 -0.245 0.000 0.955 62 R HN 0.234 nan 8.270 nan 0.000 0.481 63 Y N 0.387 120.733 120.300 0.078 0.000 2.313 63 Y HA 0.042 4.592 4.550 -0.000 0.000 0.332 63 Y C 1.371 177.300 175.900 0.048 0.000 1.071 63 Y CA -0.619 57.520 58.100 0.065 0.000 1.169 63 Y CB 0.938 39.445 38.460 0.078 0.000 1.192 63 Y HN -0.136 nan 8.280 nan 0.000 0.487 64 N N 2.646 121.448 118.700 0.170 0.000 2.007 64 N HA -0.105 4.634 4.740 -0.000 0.000 0.197 64 N C -1.395 174.174 175.510 0.097 0.000 1.050 64 N CA 1.336 54.448 53.050 0.104 0.000 0.856 64 N CB -0.776 37.759 38.487 0.079 0.000 1.050 64 N HN 0.608 nan 8.380 nan 0.000 0.423 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.138 63.100 0.062 0.000 0.000 65 P CB 0.000 31.725 31.700 0.042 0.000 0.000