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 3jxd_1_L DATA FIRST_RESID 3 DATA SEQUENCE TQLMGERIRA RRKKLKIRQA ALGKMVGVSN VAISQWERSE TEPNGENLLA DATA SEQUENCE LSKALQCSPD YLLKGD 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.689 174.700 -0.018 0.000 1.109 3 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 Q N 1.266 121.054 119.800 -0.021 0.000 2.283 4 Q HA 0.222 4.559 4.340 -0.004 0.000 0.301 4 Q C -0.867 175.107 176.000 -0.044 0.000 1.063 4 Q CA 0.247 56.034 55.803 -0.027 0.000 0.952 4 Q CB 0.211 28.933 28.738 -0.028 0.000 1.166 4 Q HN 0.502 nan 8.270 nan 0.000 0.381 5 L N 4.664 125.866 121.223 -0.036 0.000 2.399 5 L HA 0.115 4.453 4.340 -0.004 0.000 0.266 5 L C 1.650 178.484 176.870 -0.060 0.000 1.114 5 L CA -0.289 54.526 54.840 -0.041 0.000 0.804 5 L CB 0.578 42.626 42.059 -0.018 0.000 1.146 5 L HN 0.895 nan 8.230 nan 0.000 0.451 6 M N 1.576 121.129 119.600 -0.078 0.000 2.146 6 M HA -0.205 4.273 4.480 -0.004 0.000 0.256 6 M C 1.699 177.971 176.300 -0.046 0.000 1.075 6 M CA 2.593 57.835 55.300 -0.098 0.000 1.082 6 M CB -0.287 32.248 32.600 -0.107 0.000 1.355 6 M HN 0.875 nan 8.290 nan 0.000 0.402 7 G N -0.513 108.287 108.800 -0.001 0.000 2.421 7 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.217 7 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.217 7 G C 1.193 176.121 174.900 0.045 0.000 1.143 7 G CA 0.816 45.947 45.100 0.051 0.000 0.784 7 G HN 0.644 nan 8.290 nan 0.000 0.541 8 E N 0.222 120.434 120.200 0.020 0.000 2.106 8 E HA -0.043 4.305 4.350 -0.004 0.000 0.192 8 E C 2.690 179.307 176.600 0.028 0.000 0.984 8 E CA 0.355 56.768 56.400 0.022 0.000 0.806 8 E CB -0.084 29.622 29.700 0.010 0.000 0.750 8 E HN 0.316 nan 8.360 nan 0.000 0.458 9 R N 0.455 120.956 120.500 0.001 0.000 2.096 9 R HA -0.083 4.255 4.340 -0.004 0.000 0.235 9 R C 2.356 178.706 176.300 0.084 0.000 1.127 9 R CA 0.948 57.062 56.100 0.023 0.000 0.968 9 R CB -0.245 29.970 30.300 -0.142 0.000 0.861 9 R HN 0.206 nan 8.270 nan 0.000 0.440 10 I N 0.154 120.764 120.570 0.066 0.000 2.163 10 I HA -0.286 3.882 4.170 -0.004 0.000 0.240 10 I C 2.790 178.967 176.117 0.100 0.000 1.081 10 I CA 1.246 62.607 61.300 0.102 0.000 1.353 10 I CB -0.267 37.814 38.000 0.134 0.000 1.054 10 I HN 0.129 nan 8.210 nan 0.000 0.407 11 R N 1.161 121.711 120.500 0.083 0.000 2.073 11 R HA -0.175 4.163 4.340 -0.004 0.000 0.234 11 R C 2.379 178.716 176.300 0.062 0.000 1.134 11 R CA 1.628 57.768 56.100 0.068 0.000 0.952 11 R CB -0.282 30.050 30.300 0.053 0.000 0.850 11 R HN 0.353 nan 8.270 nan 0.000 0.433 12 A N 0.864 123.724 122.820 0.066 0.000 1.883 12 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 12 A C 2.187 179.811 177.584 0.068 0.000 1.186 12 A CA 1.636 53.712 52.037 0.065 0.000 0.624 12 A CB -0.511 18.534 19.000 0.075 0.000 0.822 12 A HN 0.282 nan 8.150 nan 0.000 0.444 13 R N -0.286 120.268 120.500 0.090 0.000 2.081 13 R HA -0.093 4.245 4.340 -0.004 0.000 0.235 13 R C 2.376 178.712 176.300 0.061 0.000 1.131 13 R CA 1.886 58.033 56.100 0.080 0.000 0.960 13 R CB -0.484 29.884 30.300 0.114 0.000 0.856 13 R HN 0.600 nan 8.270 nan 0.000 0.436 14 R N 0.258 120.797 120.500 0.066 0.000 2.081 14 R HA -0.116 4.222 4.340 -0.004 0.000 0.235 14 R C 1.485 177.808 176.300 0.039 0.000 1.131 14 R CA 1.549 57.681 56.100 0.054 0.000 0.960 14 R CB -0.021 30.315 30.300 0.059 0.000 0.856 14 R HN 0.061 nan 8.270 nan 0.000 0.436 15 K N 0.582 121.005 120.400 0.037 0.000 2.097 15 K HA -0.137 4.181 4.320 -0.004 0.000 0.205 15 K C 2.004 178.618 176.600 0.024 0.000 1.050 15 K CA 1.022 57.325 56.287 0.028 0.000 0.938 15 K CB -0.174 32.342 32.500 0.028 0.000 0.718 15 K HN 0.014 nan 8.250 nan 0.000 0.442 16 K N 1.087 121.503 120.400 0.026 0.000 2.044 16 K HA -0.111 4.206 4.320 -0.004 0.000 0.210 16 K C 1.826 178.435 176.600 0.016 0.000 1.049 16 K CA 0.997 57.295 56.287 0.019 0.000 0.927 16 K CB -0.242 32.269 32.500 0.018 0.000 0.713 16 K HN -0.052 nan 8.250 nan 0.000 0.443 17 L N 0.978 122.212 121.223 0.020 0.000 2.478 17 L HA 0.037 4.375 4.340 -0.004 0.000 0.223 17 L C 0.081 176.960 176.870 0.015 0.000 1.140 17 L CA 1.206 56.056 54.840 0.017 0.000 0.842 17 L CB -0.709 41.364 42.059 0.022 0.000 0.953 17 L HN 0.282 nan 8.230 nan 0.000 0.452 18 K N 0.220 120.629 120.400 0.016 0.000 3.167 18 K HA -0.178 4.140 4.320 -0.004 0.000 0.272 18 K C 0.003 176.610 176.600 0.012 0.000 1.137 18 K CA 0.656 56.950 56.287 0.012 0.000 0.800 18 K CB -2.151 30.354 32.500 0.009 0.000 1.253 18 K HN 0.491 nan 8.250 nan 0.000 0.497 19 I N -2.258 118.320 120.570 0.015 0.000 2.693 19 I HA 0.495 4.663 4.170 -0.004 0.000 0.303 19 I C 0.584 176.708 176.117 0.011 0.000 1.025 19 I CA -1.469 59.838 61.300 0.012 0.000 1.086 19 I CB 1.628 39.638 38.000 0.015 0.000 1.268 19 I HN 0.092 nan 8.210 nan 0.000 0.440 20 R N 3.488 123.991 120.500 0.005 0.000 2.707 20 R HA 0.248 4.586 4.340 -0.004 0.000 0.270 20 R C 0.209 176.506 176.300 -0.004 0.000 1.083 20 R CA -0.409 55.690 56.100 -0.001 0.000 1.182 20 R CB 0.699 30.996 30.300 -0.005 0.000 1.084 20 R HN 0.776 nan 8.270 nan 0.000 0.528 21 Q N 0.747 120.539 119.800 -0.013 0.000 2.096 21 Q HA -0.219 4.119 4.340 -0.004 0.000 0.204 21 Q C 2.222 178.200 176.000 -0.038 0.000 0.982 21 Q CA 2.190 57.976 55.803 -0.027 0.000 0.850 21 Q CB -0.281 28.429 28.738 -0.045 0.000 0.901 21 Q HN 0.848 nan 8.270 nan 0.000 0.422 22 A N 1.039 123.838 122.820 -0.035 0.000 1.940 22 A HA -0.166 4.152 4.320 -0.004 0.000 0.219 22 A C 2.256 179.827 177.584 -0.021 0.000 1.176 22 A CA 1.710 53.726 52.037 -0.035 0.000 0.631 22 A CB -0.690 18.293 19.000 -0.028 0.000 0.814 22 A HN 0.416 nan 8.150 nan 0.000 0.446 23 A N -0.834 121.980 122.820 -0.010 0.000 1.898 23 A HA 0.115 4.433 4.320 -0.004 0.000 0.214 23 A C 2.079 179.668 177.584 0.008 0.000 1.183 23 A CA 1.462 53.499 52.037 -0.000 0.000 0.622 23 A CB -0.548 18.454 19.000 0.004 0.000 0.824 23 A HN 0.588 nan 8.150 nan 0.000 0.444 24 L N 0.409 121.639 121.223 0.013 0.000 2.012 24 L HA -0.053 4.285 4.340 -0.004 0.000 0.210 24 L C 2.427 179.314 176.870 0.029 0.000 1.073 24 L CA 2.366 57.225 54.840 0.032 0.000 0.748 24 L CB -1.201 40.886 42.059 0.048 0.000 0.891 24 L HN 0.322 nan 8.230 nan 0.000 0.431 25 G N -0.751 108.043 108.800 -0.011 0.000 2.513 25 G HA2 -0.424 3.533 3.960 -0.004 0.000 0.219 25 G HA3 -0.424 3.533 3.960 -0.004 0.000 0.219 25 G C 1.691 176.588 174.900 -0.005 0.000 1.160 25 G CA 1.188 46.266 45.100 -0.038 0.000 0.767 25 G HN 0.389 nan 8.290 nan 0.000 0.571 26 K N 0.326 120.724 120.400 -0.003 0.000 2.044 26 K HA -0.021 4.297 4.320 -0.004 0.000 0.210 26 K C 2.611 179.223 176.600 0.020 0.000 1.049 26 K CA 1.613 57.903 56.287 0.006 0.000 0.927 26 K CB -0.426 32.076 32.500 0.003 0.000 0.713 26 K HN 0.391 nan 8.250 nan 0.000 0.443 27 M N -0.590 119.027 119.600 0.028 0.000 2.213 27 M HA -0.141 4.336 4.480 -0.004 0.000 0.263 27 M C 1.865 178.197 176.300 0.054 0.000 1.062 27 M CA 1.201 56.524 55.300 0.038 0.000 1.105 27 M CB 0.001 32.626 32.600 0.040 0.000 1.385 27 M HN -0.045 nan 8.290 nan 0.000 0.417 28 V N -0.844 119.114 119.914 0.074 0.000 2.878 28 V HA 0.143 4.261 4.120 -0.004 0.000 0.250 28 V C 1.476 177.629 176.094 0.098 0.000 1.075 28 V CA 1.350 63.718 62.300 0.113 0.000 1.096 28 V CB -0.082 31.865 31.823 0.206 0.000 0.724 28 V HN 0.734 nan 8.190 nan 0.000 0.467 29 G N 0.789 109.629 108.800 0.066 0.000 2.135 29 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.183 29 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.183 29 G C -0.014 174.914 174.900 0.046 0.000 1.004 29 G CA 0.189 45.321 45.100 0.052 0.000 0.677 29 G HN 1.103 nan 8.290 nan 0.000 0.512 30 V N -2.510 117.415 119.914 0.018 0.000 3.167 30 V HA 0.973 5.091 4.120 -0.004 0.000 0.310 30 V C 0.673 176.710 176.094 -0.094 0.000 1.207 30 V CA -0.080 62.195 62.300 -0.041 0.000 1.059 30 V CB 1.410 33.177 31.823 -0.092 0.000 1.079 30 V HN 1.446 nan 8.190 nan 0.000 0.446 31 S N 1.393 117.017 115.700 -0.127 0.000 2.608 31 S HA 0.147 4.615 4.470 -0.004 0.000 0.261 31 S C 1.161 175.657 174.600 -0.174 0.000 1.314 31 S CA 0.141 58.267 58.200 -0.123 0.000 0.992 31 S CB 0.414 63.549 63.200 -0.108 0.000 0.935 31 S HN 1.197 nan 8.310 nan 0.000 0.564 32 N N 0.977 119.600 118.700 -0.130 0.000 2.205 32 N HA -0.149 4.588 4.740 -0.004 0.000 0.186 32 N C 1.488 176.894 175.510 -0.174 0.000 1.015 32 N CA 1.510 54.479 53.050 -0.135 0.000 0.862 32 N CB -1.221 37.215 38.487 -0.084 0.000 0.986 32 N HN 0.434 nan 8.380 nan 0.000 0.429 33 V N 1.708 121.525 119.914 -0.162 0.000 2.332 33 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 33 V C 2.951 178.879 176.094 -0.276 0.000 1.055 33 V CA 1.865 64.064 62.300 -0.168 0.000 1.038 33 V CB -1.189 30.563 31.823 -0.119 0.000 0.651 33 V HN 0.528 nan 8.190 nan 0.000 0.450 34 A N 0.248 122.831 122.820 -0.395 0.000 1.908 34 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 34 A C 2.140 179.026 177.584 -1.163 0.000 1.181 34 A CA 1.870 53.469 52.037 -0.731 0.000 0.627 34 A CB -0.479 18.086 19.000 -0.725 0.000 0.818 34 A HN 0.426 nan 8.150 nan 0.000 0.445 35 I N -0.241 119.845 120.570 -0.805 0.000 2.226 35 I HA -0.166 4.002 4.170 -0.004 0.000 0.245 35 I C 2.735 178.706 176.117 -0.243 0.000 1.100 35 I CA 1.837 62.832 61.300 -0.507 0.000 1.374 35 I CB -1.578 36.286 38.000 -0.228 0.000 1.057 35 I HN 0.423 nan 8.210 nan 0.000 0.413 36 S N 0.565 116.140 115.700 -0.208 0.000 2.359 36 S HA -0.263 4.205 4.470 -0.004 0.000 0.224 36 S C 2.010 176.566 174.600 -0.074 0.000 1.035 36 S CA 1.723 59.861 58.200 -0.103 0.000 1.018 36 S CB -0.134 63.009 63.200 -0.094 0.000 0.876 36 S HN 0.507 nan 8.310 nan 0.000 0.448 37 Q N -0.504 119.210 119.800 -0.142 0.000 2.061 37 Q HA -0.148 4.190 4.340 -0.004 0.000 0.204 37 Q C 2.094 178.159 176.000 0.107 0.000 0.984 37 Q CA 1.920 57.692 55.803 -0.051 0.000 0.846 37 Q CB -0.314 28.373 28.738 -0.086 0.000 0.902 37 Q HN 0.672 nan 8.270 nan 0.000 0.421 38 W N 1.231 122.530 121.300 -0.002 0.000 2.355 38 W HA -0.098 4.562 4.660 0.001 0.000 0.309 38 W C 1.865 178.381 176.519 -0.005 0.000 1.206 38 W CA 0.781 58.123 57.345 -0.004 0.000 1.284 38 W CB -0.858 28.600 29.460 -0.002 0.000 1.145 38 W HN 0.291 nan 8.180 nan 0.000 0.502 39 E N 0.047 120.375 120.200 0.214 0.000 2.110 39 E HA -0.171 4.177 4.350 -0.004 0.000 0.193 39 E C 1.854 178.503 176.600 0.082 0.000 0.988 39 E CA 1.108 57.583 56.400 0.125 0.000 0.804 39 E CB -0.353 29.395 29.700 0.079 0.000 0.745 39 E HN 0.257 nan 8.360 nan 0.000 0.458 40 R N 0.298 120.839 120.500 0.069 0.000 2.335 40 R HA 0.114 4.452 4.340 -0.004 0.000 0.223 40 R C 0.334 176.666 176.300 0.053 0.000 0.940 40 R CA 0.121 56.249 56.100 0.047 0.000 1.086 40 R CB 0.307 30.624 30.300 0.028 0.000 1.073 40 R HN -0.045 nan 8.270 nan 0.000 0.504 41 S N 0.456 116.203 115.700 0.078 0.000 3.402 41 S HA -0.254 4.214 4.470 -0.004 0.000 0.329 41 S C 1.105 175.745 174.600 0.067 0.000 1.194 41 S CA 1.381 59.623 58.200 0.070 0.000 0.951 41 S CB -1.139 62.083 63.200 0.036 0.000 0.975 41 S HN 0.675 nan 8.310 nan 0.000 0.574 42 E N 1.342 121.588 120.200 0.077 0.000 2.106 42 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 42 E C 0.949 177.600 176.600 0.085 0.000 0.984 42 E CA 1.469 57.906 56.400 0.063 0.000 0.806 42 E CB 0.240 29.968 29.700 0.047 0.000 0.750 42 E HN 0.828 nan 8.360 nan 0.000 0.458 43 T N -2.520 112.124 114.554 0.149 0.000 2.816 43 T HA 0.446 4.794 4.350 -0.004 0.000 0.299 43 T C -0.923 173.902 174.700 0.208 0.000 1.230 43 T CA -1.101 61.104 62.100 0.176 0.000 1.007 43 T CB 1.923 70.930 68.868 0.231 0.000 1.289 43 T HN -0.015 nan 8.240 nan 0.000 0.508 44 E N 1.504 121.752 120.200 0.080 0.000 2.207 44 E HA 0.520 4.868 4.350 -0.004 0.000 0.270 44 E C -2.564 173.853 176.600 -0.305 0.000 0.927 44 E CA -2.521 53.801 56.400 -0.129 0.000 0.799 44 E CB 1.535 31.160 29.700 -0.126 0.000 1.172 44 E HN 0.503 nan 8.360 nan 0.000 0.404 45 P HA -0.060 nan 4.420 nan 0.000 0.266 45 P C -0.705 176.395 177.300 -0.333 0.000 1.195 45 P CA -0.176 62.394 63.100 -0.884 0.000 0.768 45 P CB 0.402 31.203 31.700 -1.499 0.000 0.838 46 N N 1.036 119.655 118.700 -0.135 0.000 2.285 46 N HA 0.038 4.776 4.740 -0.004 0.000 0.262 46 N C 1.618 177.073 175.510 -0.092 0.000 1.299 46 N CA 0.261 53.270 53.050 -0.068 0.000 0.930 46 N CB -1.014 37.476 38.487 0.006 0.000 1.157 46 N HN 0.387 nan 8.380 nan 0.000 0.532 47 G N -0.679 108.088 108.800 -0.055 0.000 2.433 47 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.216 47 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.216 47 G C 1.165 176.038 174.900 -0.046 0.000 1.186 47 G CA 1.117 46.186 45.100 -0.053 0.000 0.779 47 G HN 0.850 nan 8.290 nan 0.000 0.543 48 E N 0.621 120.809 120.200 -0.020 0.000 2.077 48 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 48 E C 2.277 178.876 176.600 -0.002 0.000 0.989 48 E CA 1.316 57.714 56.400 -0.004 0.000 0.800 48 E CB -0.135 29.575 29.700 0.015 0.000 0.746 48 E HN 0.312 nan 8.360 nan 0.000 0.452 49 N N 0.651 119.350 118.700 -0.001 0.000 2.188 49 N HA -0.143 4.595 4.740 -0.004 0.000 0.184 49 N C 1.847 177.276 175.510 -0.135 0.000 1.018 49 N CA 0.830 53.885 53.050 0.009 0.000 0.858 49 N CB -0.393 38.175 38.487 0.136 0.000 0.989 49 N HN 0.223 nan 8.380 nan 0.000 0.426 50 L N 0.995 122.094 121.223 -0.206 0.000 2.046 50 L HA -0.032 4.306 4.340 -0.004 0.000 0.208 50 L C 1.894 178.695 176.870 -0.116 0.000 1.077 50 L CA 1.333 56.030 54.840 -0.240 0.000 0.747 50 L CB -0.604 41.328 42.059 -0.212 0.000 0.896 50 L HN 0.073 nan 8.230 nan 0.000 0.432 51 L N -0.364 120.818 121.223 -0.068 0.000 2.056 51 L HA -0.129 4.209 4.340 -0.004 0.000 0.207 51 L C 2.706 179.571 176.870 -0.008 0.000 1.078 51 L CA 1.880 56.702 54.840 -0.030 0.000 0.749 51 L CB -1.780 40.267 42.059 -0.019 0.000 0.901 51 L HN 0.441 nan 8.230 nan 0.000 0.433 52 A N -0.327 122.496 122.820 0.006 0.000 1.933 52 A HA -0.225 4.093 4.320 -0.004 0.000 0.218 52 A C 2.247 179.861 177.584 0.050 0.000 1.175 52 A CA 1.545 53.604 52.037 0.035 0.000 0.628 52 A CB -0.650 18.385 19.000 0.058 0.000 0.814 52 A HN 0.358 nan 8.150 nan 0.000 0.444 53 L N 0.854 122.103 121.223 0.043 0.000 2.017 53 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 53 L C 2.765 179.662 176.870 0.045 0.000 1.073 53 L CA 2.869 57.750 54.840 0.067 0.000 0.745 53 L CB -0.730 41.329 42.059 0.001 0.000 0.894 53 L HN 0.506 nan 8.230 nan 0.000 0.432 54 S N -0.962 114.746 115.700 0.014 0.000 2.368 54 S HA -0.236 4.232 4.470 -0.004 0.000 0.225 54 S C 1.987 176.605 174.600 0.030 0.000 1.030 54 S CA 1.294 59.510 58.200 0.026 0.000 0.999 54 S CB -0.611 62.597 63.200 0.014 0.000 0.844 54 S HN 0.562 nan 8.310 nan 0.000 0.459 55 K N 1.848 122.263 120.400 0.025 0.000 2.002 55 K HA 0.055 4.373 4.320 -0.004 0.000 0.209 55 K C 2.630 179.248 176.600 0.029 0.000 1.048 55 K CA 1.269 57.570 56.287 0.023 0.000 0.930 55 K CB -0.686 31.826 32.500 0.021 0.000 0.714 55 K HN 0.491 nan 8.250 nan 0.000 0.438 56 A N 1.292 124.136 122.820 0.041 0.000 1.978 56 A HA -0.130 4.187 4.320 -0.004 0.000 0.220 56 A C 1.991 179.602 177.584 0.045 0.000 1.170 56 A CA 1.387 53.452 52.037 0.046 0.000 0.636 56 A CB -0.500 18.539 19.000 0.065 0.000 0.810 56 A HN 0.199 nan 8.150 nan 0.000 0.448 57 L N -1.994 119.259 121.223 0.050 0.000 2.585 57 L HA 0.046 4.384 4.340 -0.004 0.000 0.226 57 L C 0.392 177.280 176.870 0.030 0.000 1.113 57 L CA 0.295 55.165 54.840 0.050 0.000 0.876 57 L CB -0.193 41.910 42.059 0.074 0.000 1.072 57 L HN 0.492 nan 8.230 nan 0.000 0.468 58 Q N -0.503 119.310 119.800 0.021 0.000 2.475 58 Q HA -0.213 4.125 4.340 -0.004 0.000 0.280 58 Q C -0.128 175.864 176.000 -0.013 0.000 1.234 58 Q CA 0.680 56.484 55.803 0.002 0.000 0.873 58 Q CB -2.386 26.348 28.738 -0.006 0.000 1.256 58 Q HN 0.715 nan 8.270 nan 0.000 0.475 59 C N -3.016 116.289 119.300 0.009 0.000 3.119 59 C HA 0.913 5.370 4.460 -0.004 0.000 0.359 59 C C 0.897 175.915 174.990 0.046 0.000 1.486 59 C CA -0.386 58.632 59.018 0.001 0.000 1.556 59 C CB 1.591 29.330 27.740 -0.003 0.000 2.063 59 C HN 0.488 nan 8.230 nan 0.000 0.454 60 S N 0.129 115.874 115.700 0.075 0.000 2.646 60 S HA 0.564 5.032 4.470 -0.004 0.000 0.276 60 S C -1.965 172.685 174.600 0.084 0.000 1.222 60 S CA -0.666 57.574 58.200 0.067 0.000 1.014 60 S CB 0.918 64.154 63.200 0.062 0.000 0.991 60 S HN 0.670 nan 8.310 nan 0.000 0.533 61 P HA -0.106 nan 4.420 nan 0.000 0.216 61 P C 0.795 178.094 177.300 -0.002 0.000 1.150 61 P CA 1.262 64.362 63.100 -0.000 0.000 0.837 61 P CB -0.058 31.630 31.700 -0.021 0.000 0.786 62 D N -1.636 118.775 120.400 0.019 0.000 2.117 62 D HA -0.203 4.435 4.640 -0.004 0.000 0.197 62 D C 1.946 178.257 176.300 0.018 0.000 0.987 62 D CA 1.127 55.133 54.000 0.011 0.000 0.829 62 D CB -0.635 40.180 40.800 0.025 0.000 0.961 62 D HN 0.220 nan 8.370 nan 0.000 0.460 63 Y N 2.128 122.414 120.300 -0.022 0.000 2.181 63 Y HA -0.186 4.362 4.550 -0.005 0.000 0.288 63 Y C 2.267 178.155 175.900 -0.021 0.000 1.146 63 Y CA 1.190 59.279 58.100 -0.018 0.000 1.164 63 Y CB -0.462 37.991 38.460 -0.013 0.000 0.982 63 Y HN -0.121 nan 8.280 nan 0.000 0.515 64 L N -0.617 120.516 121.223 -0.150 0.000 2.017 64 L HA -0.257 4.081 4.340 -0.004 0.000 0.208 64 L C 2.519 179.247 176.870 -0.237 0.000 1.073 64 L CA 1.520 56.231 54.840 -0.215 0.000 0.745 64 L CB -0.705 41.314 42.059 -0.067 0.000 0.894 64 L HN 0.291 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