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 3csx_1_A DATA FIRST_RESID 15 DATA SEQUENCE ADLKKKVRKL NSKAGQMKMD LHDLAEGLPT DYENLVETAE KTYEIFRELD DATA SEQUENCE QLKKKLNIWE E 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.694 177.584 0.184 0.000 1.274 15 A CA 0.000 52.168 52.037 0.219 0.000 0.836 15 A CB 0.000 19.083 19.000 0.139 0.000 0.831 16 D N 1.199 121.642 120.400 0.071 0.000 3.110 16 D HA 0.248 4.889 4.640 0.001 0.000 0.254 16 D C 1.245 177.511 176.300 -0.057 0.000 1.283 16 D CA -0.112 53.895 54.000 0.011 0.000 0.944 16 D CB 0.032 40.838 40.800 0.010 0.000 1.066 16 D HN 0.501 nan 8.370 nan 0.000 0.496 17 L N 0.555 121.697 121.223 -0.136 0.000 2.103 17 L HA -0.273 4.068 4.340 0.001 0.000 0.215 17 L C 2.425 179.194 176.870 -0.170 0.000 1.080 17 L CA 1.427 56.120 54.840 -0.246 0.000 0.764 17 L CB -0.063 41.685 42.059 -0.518 0.000 0.890 17 L HN 0.146 nan 8.230 nan 0.000 0.435 18 K N -0.390 119.940 120.400 -0.117 0.000 2.063 18 K HA -0.268 4.053 4.320 0.001 0.000 0.208 18 K C 2.166 178.724 176.600 -0.070 0.000 1.048 18 K CA 1.632 57.871 56.287 -0.081 0.000 0.928 18 K CB -0.119 32.356 32.500 -0.041 0.000 0.713 18 K HN 0.231 nan 8.250 nan 0.000 0.442 19 K N 1.325 121.689 120.400 -0.059 0.000 2.097 19 K HA -0.137 4.184 4.320 0.001 0.000 0.205 19 K C 1.694 178.254 176.600 -0.065 0.000 1.050 19 K CA 1.309 57.565 56.287 -0.051 0.000 0.938 19 K CB 0.160 32.637 32.500 -0.038 0.000 0.718 19 K HN 0.013 nan 8.250 nan 0.000 0.442 20 K N 0.250 120.601 120.400 -0.082 0.000 2.097 20 K HA -0.063 4.258 4.320 0.001 0.000 0.205 20 K C 2.012 178.550 176.600 -0.105 0.000 1.050 20 K CA 1.090 57.321 56.287 -0.092 0.000 0.938 20 K CB 0.067 32.504 32.500 -0.106 0.000 0.718 20 K HN -0.012 nan 8.250 nan 0.000 0.442 21 V N 1.346 121.191 119.914 -0.115 0.000 2.358 21 V HA -0.220 3.901 4.120 0.001 0.000 0.246 21 V C 2.406 178.440 176.094 -0.099 0.000 1.047 21 V CA 1.568 63.799 62.300 -0.115 0.000 1.035 21 V CB -0.455 31.298 31.823 -0.118 0.000 0.658 21 V HN 0.297 nan 8.190 nan 0.000 0.452 22 R N 0.393 120.843 120.500 -0.082 0.000 2.083 22 R HA -0.241 4.100 4.340 0.001 0.000 0.237 22 R C 2.409 178.663 176.300 -0.076 0.000 1.137 22 R CA 2.225 58.283 56.100 -0.070 0.000 0.951 22 R CB -0.277 29.990 30.300 -0.054 0.000 0.851 22 R HN 0.467 nan 8.270 nan 0.000 0.434 23 K N 0.281 120.636 120.400 -0.075 0.000 2.026 23 K HA -0.132 4.189 4.320 0.001 0.000 0.208 23 K C 2.125 178.667 176.600 -0.096 0.000 1.048 23 K CA 1.528 57.770 56.287 -0.075 0.000 0.929 23 K CB -0.120 32.340 32.500 -0.067 0.000 0.713 23 K HN 0.201 nan 8.250 nan 0.000 0.439 24 L N 1.052 122.207 121.223 -0.114 0.000 2.046 24 L HA -0.221 4.120 4.340 0.001 0.000 0.208 24 L C 2.449 179.205 176.870 -0.191 0.000 1.077 24 L CA 1.170 55.919 54.840 -0.151 0.000 0.747 24 L CB -0.596 41.369 42.059 -0.157 0.000 0.896 24 L HN 0.412 nan 8.230 nan 0.000 0.432 25 N N -0.421 118.183 118.700 -0.160 0.000 2.061 25 N HA -0.199 4.542 4.740 0.001 0.000 0.193 25 N C 1.896 177.317 175.510 -0.149 0.000 1.030 25 N CA 1.963 54.917 53.050 -0.160 0.000 0.856 25 N CB 0.093 38.517 38.487 -0.105 0.000 1.023 25 N HN 0.256 nan 8.380 nan 0.000 0.424 26 S N 0.811 116.444 115.700 -0.111 0.000 2.356 26 S HA -0.139 4.332 4.470 0.001 0.000 0.223 26 S C 1.823 176.365 174.600 -0.097 0.000 1.032 26 S CA 1.148 59.297 58.200 -0.086 0.000 1.005 26 S CB -0.214 62.949 63.200 -0.062 0.000 0.867 26 S HN 0.318 nan 8.310 nan 0.000 0.449 27 K N 2.125 122.455 120.400 -0.115 0.000 2.063 27 K HA -0.004 4.317 4.320 0.001 0.000 0.208 27 K C 1.969 178.473 176.600 -0.160 0.000 1.048 27 K CA 1.421 57.640 56.287 -0.113 0.000 0.928 27 K CB -0.646 31.786 32.500 -0.114 0.000 0.713 27 K HN 0.255 nan 8.250 nan 0.000 0.442 28 A N 0.026 122.668 122.820 -0.297 0.000 1.898 28 A HA -0.010 4.310 4.320 0.001 0.000 0.216 28 A C 2.444 179.881 177.584 -0.245 0.000 1.181 28 A CA 1.808 53.490 52.037 -0.591 0.000 0.620 28 A CB -1.373 16.997 19.000 -1.049 0.000 0.819 28 A HN 0.497 nan 8.150 nan 0.000 0.442 29 G N -1.019 107.702 108.800 -0.132 0.000 2.422 29 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 29 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 29 G C 1.621 176.538 174.900 0.028 0.000 1.146 29 G CA 1.326 46.424 45.100 -0.003 0.000 0.769 29 G HN 0.549 nan 8.290 nan 0.000 0.547 30 Q N -0.415 119.384 119.800 -0.002 0.000 2.119 30 Q HA 0.047 4.388 4.340 0.001 0.000 0.201 30 Q C 2.493 178.525 176.000 0.053 0.000 0.972 30 Q CA 1.049 56.862 55.803 0.018 0.000 0.847 30 Q CB -0.218 28.519 28.738 -0.001 0.000 0.903 30 Q HN 0.330 nan 8.270 nan 0.000 0.433 31 M N -0.032 119.609 119.600 0.069 0.000 2.200 31 M HA -0.061 4.420 4.480 0.001 0.000 0.265 31 M C 1.985 178.396 176.300 0.185 0.000 1.066 31 M CA 1.418 56.791 55.300 0.122 0.000 1.127 31 M CB -0.845 31.838 32.600 0.139 0.000 1.379 31 M HN 0.239 nan 8.290 nan 0.000 0.420 32 K N 0.663 121.219 120.400 0.258 0.000 2.020 32 K HA -0.172 4.149 4.320 0.001 0.000 0.212 32 K C 2.002 178.694 176.600 0.153 0.000 1.050 32 K CA 1.711 58.136 56.287 0.231 0.000 0.929 32 K CB -0.086 32.581 32.500 0.278 0.000 0.714 32 K HN 0.185 nan 8.250 nan 0.000 0.443 33 M N 0.880 120.545 119.600 0.109 0.000 2.082 33 M HA -0.217 4.264 4.480 0.001 0.000 0.258 33 M C 1.733 178.111 176.300 0.130 0.000 1.069 33 M CA 1.832 57.184 55.300 0.087 0.000 1.102 33 M CB -0.376 32.251 32.600 0.045 0.000 1.336 33 M HN 0.190 nan 8.290 nan 0.000 0.404 34 D N 0.385 120.846 120.400 0.103 0.000 2.097 34 D HA -0.139 4.502 4.640 0.001 0.000 0.195 34 D C 1.812 178.167 176.300 0.092 0.000 0.989 34 D CA 1.128 55.181 54.000 0.088 0.000 0.827 34 D CB -0.324 40.516 40.800 0.068 0.000 0.966 34 D HN 0.203 nan 8.370 nan 0.000 0.456 35 L N 0.364 121.650 121.223 0.104 0.000 2.056 35 L HA -0.131 4.210 4.340 0.001 0.000 0.207 35 L C 2.253 179.169 176.870 0.076 0.000 1.078 35 L CA 1.654 56.543 54.840 0.081 0.000 0.749 35 L CB -0.601 41.506 42.059 0.080 0.000 0.901 35 L HN 0.167 nan 8.230 nan 0.000 0.433 36 H N -0.237 118.851 119.070 0.029 0.000 2.290 36 H HA -0.192 4.365 4.556 0.001 0.000 0.298 36 H C 1.559 176.900 175.328 0.020 0.000 1.087 36 H CA 2.284 58.345 56.048 0.021 0.000 1.291 36 H CB -0.130 29.645 29.762 0.022 0.000 1.369 36 H HN 0.380 nan 8.280 nan 0.000 0.492 37 D N 0.860 121.353 120.400 0.156 0.000 2.123 37 D HA -0.142 4.499 4.640 0.001 0.000 0.196 37 D C 2.479 178.769 176.300 -0.017 0.000 0.992 37 D CA 0.831 54.874 54.000 0.073 0.000 0.833 37 D CB -0.564 40.317 40.800 0.134 0.000 0.954 37 D HN 0.293 nan 8.370 nan 0.000 0.455 38 L N 0.879 122.103 121.223 0.002 0.000 2.017 38 L HA -0.097 4.243 4.340 0.001 0.000 0.208 38 L C 2.118 178.971 176.870 -0.028 0.000 1.073 38 L CA 1.827 56.666 54.840 -0.002 0.000 0.745 38 L CB -0.971 41.098 42.059 0.015 0.000 0.894 38 L HN 0.007 nan 8.230 nan 0.000 0.432 39 A N -0.733 122.049 122.820 -0.063 0.000 1.865 39 A HA -0.275 4.046 4.320 0.001 0.000 0.217 39 A C 2.276 179.794 177.584 -0.111 0.000 1.191 39 A CA 1.835 53.822 52.037 -0.083 0.000 0.623 39 A CB -0.853 18.083 19.000 -0.108 0.000 0.826 39 A HN 0.530 nan 8.150 nan 0.000 0.444 40 E N 0.023 120.105 120.200 -0.197 0.000 2.204 40 E HA -0.063 4.288 4.350 0.001 0.000 0.195 40 E C 1.779 178.337 176.600 -0.070 0.000 0.990 40 E CA 1.363 57.665 56.400 -0.163 0.000 0.821 40 E CB -0.666 28.893 29.700 -0.236 0.000 0.750 40 E HN 0.442 nan 8.360 nan 0.000 0.477 41 G N -0.070 108.702 108.800 -0.047 0.000 2.744 41 G HA2 0.011 3.972 3.960 0.001 0.000 0.211 41 G HA3 0.011 3.972 3.960 0.001 0.000 0.211 41 G C 0.411 175.315 174.900 0.005 0.000 1.143 41 G CA -0.253 44.840 45.100 -0.011 0.000 0.788 41 G HN 0.173 nan 8.290 nan 0.000 0.534 42 L N 1.349 122.575 121.223 0.004 0.000 2.543 42 L HA 0.075 4.416 4.340 0.001 0.000 0.285 42 L C -0.295 176.586 176.870 0.018 0.000 1.236 42 L CA -0.896 53.960 54.840 0.027 0.000 0.871 42 L CB 0.702 42.770 42.059 0.016 0.000 1.121 42 L HN 0.102 nan 8.230 nan 0.000 0.501 43 P HA -0.003 nan 4.420 nan 0.000 0.241 43 P C 0.351 177.744 177.300 0.155 0.000 1.191 43 P CA 0.043 63.191 63.100 0.081 0.000 0.771 43 P CB -0.018 31.708 31.700 0.043 0.000 0.929 44 T N 2.809 117.417 114.554 0.089 0.000 2.891 44 T HA -0.056 4.294 4.350 0.001 0.000 0.296 44 T C 0.461 175.197 174.700 0.060 0.000 1.025 44 T CA 0.612 62.755 62.100 0.070 0.000 1.149 44 T CB -0.390 68.499 68.868 0.035 0.000 1.007 44 T HN 0.212 nan 8.240 nan 0.000 0.528 45 D N 0.760 121.167 120.400 0.011 0.000 2.837 45 D HA -0.218 4.422 4.640 0.001 0.000 0.230 45 D C 0.830 177.099 176.300 -0.052 0.000 1.152 45 D CA 1.104 55.069 54.000 -0.059 0.000 0.736 45 D CB -1.438 39.343 40.800 -0.032 0.000 1.084 45 D HN 0.954 nan 8.370 nan 0.000 0.429 46 Y N -0.066 120.230 120.300 -0.006 0.000 2.315 46 Y HA -0.106 4.444 4.550 -0.000 0.000 0.288 46 Y C 1.828 177.725 175.900 -0.005 0.000 1.154 46 Y CA 1.528 59.624 58.100 -0.008 0.000 1.229 46 Y CB -0.599 37.856 38.460 -0.009 0.000 0.980 46 Y HN -0.007 nan 8.280 nan 0.000 0.540 47 E N 0.671 120.499 120.200 -0.620 0.000 2.333 47 E HA -0.141 4.210 4.350 0.001 0.000 0.198 47 E C 1.125 177.634 176.600 -0.151 0.000 1.007 47 E CA 1.214 57.370 56.400 -0.406 0.000 0.845 47 E CB -0.248 29.174 29.700 -0.464 0.000 0.766 47 E HN 0.556 nan 8.360 nan 0.000 0.507 48 N N -0.251 118.388 118.700 -0.102 0.000 2.336 48 N HA 0.086 4.827 4.740 0.001 0.000 0.189 48 N C 1.204 176.710 175.510 -0.005 0.000 1.113 48 N CA 0.142 53.166 53.050 -0.044 0.000 0.858 48 N CB 0.155 38.620 38.487 -0.037 0.000 0.970 48 N HN 0.159 nan 8.380 nan 0.000 0.471 49 L N -0.075 121.156 121.223 0.012 0.000 1.990 49 L HA -0.179 4.162 4.340 0.001 0.000 0.213 49 L C 1.945 178.830 176.870 0.026 0.000 1.072 49 L CA 1.212 56.071 54.840 0.030 0.000 0.755 49 L CB -0.572 41.519 42.059 0.054 0.000 0.889 49 L HN 0.003 nan 8.230 nan 0.000 0.432 50 V N 0.349 120.276 119.914 0.022 0.000 2.307 50 V HA -0.254 3.866 4.120 0.001 0.000 0.245 50 V C 2.513 178.619 176.094 0.021 0.000 1.045 50 V CA 2.043 64.354 62.300 0.018 0.000 1.024 50 V CB -0.813 31.018 31.823 0.013 0.000 0.651 50 V HN 0.643 nan 8.190 nan 0.000 0.449 51 E N 0.444 120.653 120.200 0.016 0.000 2.118 51 E HA -0.236 4.115 4.350 0.001 0.000 0.195 51 E C 1.986 178.608 176.600 0.036 0.000 0.992 51 E CA 2.012 58.425 56.400 0.022 0.000 0.804 51 E CB -0.720 28.986 29.700 0.011 0.000 0.741 51 E HN 0.556 nan 8.360 nan 0.000 0.458 52 T N 1.059 115.634 114.554 0.035 0.000 2.777 52 T HA -0.026 4.325 4.350 0.001 0.000 0.266 52 T C 2.094 176.836 174.700 0.069 0.000 1.040 52 T CA 1.320 63.449 62.100 0.048 0.000 1.141 52 T CB -0.298 68.594 68.868 0.041 0.000 0.868 52 T HN 0.413 nan 8.240 nan 0.000 0.444 53 A N 1.730 124.586 122.820 0.060 0.000 1.902 53 A HA -0.155 4.165 4.320 0.001 0.000 0.217 53 A C 2.216 179.867 177.584 0.112 0.000 1.181 53 A CA 1.666 53.746 52.037 0.072 0.000 0.623 53 A CB -0.574 18.449 19.000 0.038 0.000 0.818 53 A HN 0.566 nan 8.150 nan 0.000 0.443 54 E N -0.191 120.064 120.200 0.091 0.000 2.077 54 E HA -0.186 4.164 4.350 0.001 0.000 0.193 54 E C 2.096 178.800 176.600 0.173 0.000 0.989 54 E CA 1.384 57.859 56.400 0.125 0.000 0.800 54 E CB -0.137 29.608 29.700 0.075 0.000 0.746 54 E HN 0.576 nan 8.360 nan 0.000 0.452 55 K N 0.110 120.581 120.400 0.120 0.000 2.057 55 K HA -0.088 4.233 4.320 0.001 0.000 0.207 55 K C 2.325 179.005 176.600 0.132 0.000 1.049 55 K CA 1.535 57.884 56.287 0.103 0.000 0.931 55 K CB -0.217 32.325 32.500 0.069 0.000 0.714 55 K HN 0.072 nan 8.250 nan 0.000 0.440 56 T N 0.842 115.497 114.554 0.168 0.000 2.684 56 T HA -0.217 4.134 4.350 0.001 0.000 0.267 56 T C 1.646 176.540 174.700 0.323 0.000 1.036 56 T CA 1.534 63.787 62.100 0.254 0.000 1.148 56 T CB -0.507 68.498 68.868 0.227 0.000 0.863 56 T HN 0.295 nan 8.240 nan 0.000 0.436 57 Y N 2.329 122.714 120.300 0.141 0.000 2.128 57 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 57 Y C 2.427 178.404 175.900 0.128 0.000 1.154 57 Y CA 1.553 59.725 58.100 0.120 0.000 1.149 57 Y CB -0.281 38.212 38.460 0.056 0.000 0.976 57 Y HN 0.051 nan 8.280 nan 0.000 0.505 58 E N 0.312 120.521 120.200 0.015 0.000 2.085 58 E HA -0.194 4.157 4.350 0.001 0.000 0.194 58 E C 2.285 178.804 176.600 -0.136 0.000 0.994 58 E CA 1.365 57.697 56.400 -0.114 0.000 0.801 58 E CB -0.356 29.365 29.700 0.035 0.000 0.743 58 E HN 0.500 nan 8.360 nan 0.000 0.453 59 I N 0.035 120.571 120.570 -0.056 0.000 2.202 59 I HA -0.194 3.977 4.170 0.001 0.000 0.242 59 I C 2.289 178.300 176.117 -0.176 0.000 1.091 59 I CA 0.981 62.210 61.300 -0.118 0.000 1.368 59 I CB -1.139 36.788 38.000 -0.121 0.000 1.058 59 I HN 0.012 nan 8.210 nan 0.000 0.410 60 F N 0.973 120.841 119.950 -0.136 0.000 2.171 60 F HA -0.150 4.378 4.527 0.001 0.000 0.300 60 F C 2.774 178.465 175.800 -0.182 0.000 1.090 60 F CA 1.329 59.252 58.000 -0.127 0.000 1.293 60 F CB -0.471 38.480 39.000 -0.082 0.000 1.013 60 F HN 0.012 nan 8.300 nan 0.000 0.486 61 R N 0.725 121.131 120.500 -0.157 0.000 2.070 61 R HA -0.221 4.120 4.340 0.001 0.000 0.233 61 R C 2.263 178.475 176.300 -0.146 0.000 1.137 61 R CA 2.056 58.008 56.100 -0.246 0.000 0.945 61 R CB -0.553 29.421 30.300 -0.544 0.000 0.845 61 R HN 0.354 nan 8.270 nan 0.000 0.430 62 E N 0.256 120.364 120.200 -0.153 0.000 2.110 62 E HA -0.209 4.142 4.350 0.001 0.000 0.193 62 E C 2.065 178.596 176.600 -0.114 0.000 0.988 62 E CA 1.091 57.421 56.400 -0.118 0.000 0.804 62 E CB -0.063 29.570 29.700 -0.111 0.000 0.745 62 E HN 0.259 nan 8.360 nan 0.000 0.458 63 L N 1.627 122.769 121.223 -0.134 0.000 2.046 63 L HA -0.164 4.177 4.340 0.001 0.000 0.208 63 L C 1.937 178.755 176.870 -0.087 0.000 1.077 63 L CA 2.218 56.976 54.840 -0.136 0.000 0.747 63 L CB -0.690 41.245 42.059 -0.207 0.000 0.896 63 L HN 0.111 nan 8.230 nan 0.000 0.432 64 D N -0.863 119.506 120.400 -0.052 0.000 2.092 64 D HA -0.239 4.402 4.640 0.001 0.000 0.193 64 D C 2.121 178.399 176.300 -0.036 0.000 0.994 64 D CA 1.713 55.700 54.000 -0.021 0.000 0.828 64 D CB -0.068 40.734 40.800 0.003 0.000 0.963 64 D HN 0.554 nan 8.370 nan 0.000 0.450 65 Q N -0.675 119.096 119.800 -0.048 0.000 2.050 65 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 65 Q C 2.294 178.251 176.000 -0.071 0.000 0.980 65 Q CA 0.854 56.629 55.803 -0.048 0.000 0.840 65 Q CB -0.172 28.537 28.738 -0.048 0.000 0.898 65 Q HN 0.247 nan 8.270 nan 0.000 0.424 66 L N 1.166 122.331 121.223 -0.098 0.000 2.046 66 L HA -0.187 4.154 4.340 0.001 0.000 0.208 66 L C 1.992 178.774 176.870 -0.146 0.000 1.077 66 L CA 1.796 56.551 54.840 -0.140 0.000 0.747 66 L CB -0.242 41.730 42.059 -0.146 0.000 0.896 66 L HN 0.042 nan 8.230 nan 0.000 0.432 67 K N -1.047 119.290 120.400 -0.105 0.000 2.063 67 K HA -0.215 4.106 4.320 0.001 0.000 0.208 67 K C 2.120 178.684 176.600 -0.060 0.000 1.048 67 K CA 1.289 57.526 56.287 -0.083 0.000 0.928 67 K CB -0.075 32.392 32.500 -0.053 0.000 0.713 67 K HN 0.023 nan 8.250 nan 0.000 0.442 68 K N 1.234 121.609 120.400 -0.043 0.000 2.057 68 K HA -0.128 4.193 4.320 0.001 0.000 0.207 68 K C 1.804 178.401 176.600 -0.004 0.000 1.049 68 K CA 1.390 57.670 56.287 -0.013 0.000 0.931 68 K CB -0.159 32.340 32.500 -0.002 0.000 0.714 68 K HN 0.029 nan 8.250 nan 0.000 0.440 69 K N 0.146 120.516 120.400 -0.051 0.000 2.002 69 K HA -0.122 4.199 4.320 0.001 0.000 0.209 69 K C 1.947 178.477 176.600 -0.116 0.000 1.048 69 K CA 1.248 57.493 56.287 -0.071 0.000 0.930 69 K CB -0.291 32.084 32.500 -0.208 0.000 0.714 69 K HN 0.022 nan 8.250 nan 0.000 0.438 70 L N 1.705 122.780 121.223 -0.247 0.000 2.127 70 L HA -0.160 4.181 4.340 0.001 0.000 0.211 70 L C 1.771 178.661 176.870 0.032 0.000 1.089 70 L CA 1.692 56.395 54.840 -0.228 0.000 0.757 70 L CB -0.498 41.431 42.059 -0.217 0.000 0.899 70 L HN 0.319 nan 8.230 nan 0.000 0.434 71 N N -0.761 117.961 118.700 0.037 0.000 2.416 71 N HA -0.071 4.670 4.740 0.001 0.000 0.177 71 N C 1.827 177.407 175.510 0.117 0.000 1.036 71 N CA 0.928 54.021 53.050 0.071 0.000 0.901 71 N CB 0.155 38.664 38.487 0.036 0.000 0.976 71 N HN 0.417 nan 8.380 nan 0.000 0.444 72 I N -0.055 120.611 120.570 0.160 0.000 2.162 72 I HA -0.225 3.945 4.170 0.001 0.000 0.238 72 I C 2.240 178.499 176.117 0.237 0.000 1.076 72 I CA 0.748 62.154 61.300 0.178 0.000 1.353 72 I CB -0.439 37.676 38.000 0.192 0.000 1.063 72 I HN 0.268 nan 8.210 nan 0.000 0.408 73 W N 1.881 123.179 121.300 -0.003 0.000 2.286 73 W HA -0.350 4.311 4.660 0.002 0.000 0.341 73 W C 2.521 179.038 176.519 -0.003 0.000 1.359 73 W CA 1.970 59.313 57.345 -0.004 0.000 1.269 73 W CB -0.440 29.017 29.460 -0.005 0.000 1.123 73 W HN 0.254 nan 8.180 nan 0.000 0.467 74 E N -0.084 120.294 120.200 0.297 0.000 2.358 74 E HA -0.107 4.244 4.350 0.001 0.000 0.195 74 E C 1.061 177.715 176.600 0.089 0.000 1.010 74 E CA 0.101 56.599 56.400 0.163 0.000 0.856 74 E CB -0.205 29.574 29.700 0.131 0.000 0.795 74 E HN 0.367 nan 8.360 nan 0.000 0.504 75 E N 0.000 120.250 120.200 0.084 0.000 2.725 75 E HA 0.000 4.351 4.350 0.001 0.000 0.291 75 E CA 0.000 56.431 56.400 0.051 0.000 0.976 75 E CB 0.000 29.729 29.700 0.048 0.000 0.812 75 E HN 0.000 nan 8.360 nan 0.000 0.440