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 1dm0_1_C DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.689 174.700 -0.018 0.000 0.000 1 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 1 T CB 0.000 68.861 68.868 -0.013 0.000 0.000 2 P HA 0.591 nan 4.420 nan 0.000 0.281 2 P C -1.117 176.160 177.300 -0.038 0.000 1.264 2 P CA -0.505 62.580 63.100 -0.024 0.000 0.824 2 P CB 0.678 32.368 31.700 -0.017 0.000 1.092 3 D N -0.415 119.959 120.400 -0.042 0.000 2.399 3 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 3 D C 0.703 176.966 176.300 -0.061 0.000 1.133 3 D CA -0.171 53.792 54.000 -0.060 0.000 0.890 3 D CB 0.680 41.447 40.800 -0.055 0.000 1.201 3 D HN 0.383 nan 8.370 nan 0.000 0.432 4 c N 2.144 120.693 118.600 -0.085 0.000 3.186 4 c HA 0.484 5.054 4.570 -0.000 0.000 0.130 4 c C 0.454 174.492 174.090 -0.086 0.000 2.543 4 c CA -0.026 56.256 56.329 -0.078 0.000 0.995 4 c CB 0.380 42.832 42.510 -0.097 0.000 1.604 4 c HN 0.385 nan 8.230 nan 0.000 0.645 5 V N 1.534 121.377 119.914 -0.118 0.000 2.966 5 V HA 0.651 4.771 4.120 -0.000 0.000 0.317 5 V C -0.566 175.451 176.094 -0.128 0.000 1.070 5 V CA 0.171 62.404 62.300 -0.111 0.000 1.008 5 V CB 1.877 33.632 31.823 -0.112 0.000 1.070 5 V HN 0.809 nan 8.190 nan 0.000 0.457 6 T N 2.954 117.447 114.554 -0.102 0.000 3.071 6 T HA 0.798 5.148 4.350 -0.000 0.000 0.311 6 T C -0.326 174.327 174.700 -0.078 0.000 1.042 6 T CA 0.284 62.325 62.100 -0.098 0.000 1.028 6 T CB 1.093 69.916 68.868 -0.074 0.000 1.068 6 T HN 1.435 nan 8.240 nan 0.000 0.451 7 G N 2.376 111.129 108.800 -0.078 0.000 2.323 7 G HA2 0.381 4.341 3.960 -0.000 0.000 0.291 7 G HA3 0.381 4.341 3.960 -0.000 0.000 0.291 7 G C -1.717 173.154 174.900 -0.049 0.000 1.278 7 G CA -0.846 44.221 45.100 -0.055 0.000 0.860 7 G HN 0.629 nan 8.290 nan 0.000 0.504 8 K N -0.700 119.681 120.400 -0.032 0.000 2.102 8 K HA 0.548 4.868 4.320 -0.000 0.000 0.244 8 K C -0.234 176.347 176.600 -0.032 0.000 1.021 8 K CA -0.566 55.710 56.287 -0.018 0.000 0.913 8 K CB 1.883 34.381 32.500 -0.002 0.000 1.062 8 K HN 0.180 nan 8.250 nan 0.000 0.485 9 V N 2.881 122.787 119.914 -0.013 0.000 2.387 9 V HA -0.021 4.099 4.120 -0.000 0.000 0.260 9 V C 1.517 177.588 176.094 -0.039 0.000 1.054 9 V CA 0.354 62.637 62.300 -0.029 0.000 0.967 9 V CB 0.582 32.419 31.823 0.023 0.000 1.036 9 V HN 0.802 nan 8.190 nan 0.000 0.481 10 E N 4.201 124.336 120.200 -0.109 0.000 2.031 10 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 10 E C -0.219 176.367 176.600 -0.022 0.000 0.994 10 E CA 1.595 57.941 56.400 -0.089 0.000 0.800 10 E CB 0.293 29.918 29.700 -0.126 0.000 0.752 10 E HN 0.813 nan 8.360 nan 0.000 0.447 11 Y N -2.659 117.652 120.300 0.019 0.000 2.702 11 Y HA 0.382 4.932 4.550 -0.000 0.000 0.336 11 Y C -0.887 175.013 175.900 -0.000 0.000 1.203 11 Y CA -1.166 56.943 58.100 0.015 0.000 1.072 11 Y CB 0.701 39.161 38.460 0.001 0.000 1.327 11 Y HN -0.149 nan 8.280 nan 0.000 0.456 12 T N -0.471 114.195 114.554 0.187 0.000 2.924 12 T HA 0.703 5.053 4.350 -0.000 0.000 0.291 12 T C -1.304 173.367 174.700 -0.048 0.000 1.045 12 T CA -1.013 61.071 62.100 -0.026 0.000 1.015 12 T CB 2.454 71.362 68.868 0.068 0.000 1.103 12 T HN 0.822 nan 8.240 nan 0.000 0.496 13 K N 1.344 121.517 120.400 -0.379 0.000 2.601 13 K HA 0.300 4.620 4.320 -0.000 0.000 0.249 13 K C -1.936 174.459 176.600 -0.342 0.000 0.966 13 K CA -0.753 55.402 56.287 -0.219 0.000 0.827 13 K CB 1.964 34.438 32.500 -0.044 0.000 1.178 13 K HN 0.781 nan 8.250 nan 0.000 0.437 14 Y N 3.505 123.693 120.300 -0.187 0.000 2.316 14 Y HA 0.230 4.779 4.550 -0.001 0.000 0.331 14 Y C -0.293 175.590 175.900 -0.028 0.000 1.083 14 Y CA 0.308 58.395 58.100 -0.022 0.000 1.206 14 Y CB 0.692 39.223 38.460 0.118 0.000 1.195 14 Y HN 0.616 nan 8.280 nan 0.000 0.497 15 N N 3.703 122.199 118.700 -0.341 0.000 2.478 15 N HA 0.062 4.801 4.740 -0.000 0.000 0.275 15 N C 0.439 175.845 175.510 -0.173 0.000 1.221 15 N CA -0.717 52.209 53.050 -0.207 0.000 0.979 15 N CB 0.599 38.946 38.487 -0.233 0.000 1.202 15 N HN 0.728 nan 8.380 nan 0.000 0.564 16 D N 0.292 120.644 120.400 -0.081 0.000 2.144 16 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 16 D C 0.278 176.554 176.300 -0.039 0.000 0.978 16 D CA 1.065 55.051 54.000 -0.024 0.000 0.833 16 D CB 0.002 40.790 40.800 -0.020 0.000 0.961 16 D HN 0.632 nan 8.370 nan 0.000 0.470 17 D N -0.163 120.182 120.400 -0.090 0.000 2.323 17 D HA -0.062 4.578 4.640 -0.000 0.000 0.239 17 D C 0.059 176.323 176.300 -0.060 0.000 1.129 17 D CA 0.072 54.032 54.000 -0.066 0.000 0.865 17 D CB -0.131 40.615 40.800 -0.091 0.000 0.913 17 D HN -0.024 nan 8.370 nan 0.000 0.517 18 D N -0.459 119.852 120.400 -0.150 0.000 3.079 18 D HA -0.162 4.478 4.640 -0.000 0.000 0.214 18 D C 0.171 176.371 176.300 -0.167 0.000 1.145 18 D CA 1.499 55.387 54.000 -0.187 0.000 0.958 18 D CB -1.756 39.139 40.800 0.159 0.000 1.117 18 D HN 0.615 nan 8.370 nan 0.000 0.416 19 T N -2.909 111.530 114.554 -0.191 0.000 2.862 19 T HA 0.611 4.961 4.350 -0.000 0.000 0.276 19 T C -0.084 174.589 174.700 -0.044 0.000 0.974 19 T CA -0.744 61.329 62.100 -0.044 0.000 0.966 19 T CB 1.726 70.540 68.868 -0.091 0.000 1.072 19 T HN -0.005 nan 8.240 nan 0.000 0.538 20 F N 0.072 119.997 119.950 -0.043 0.000 2.520 20 F HA 0.580 5.107 4.527 0.000 0.000 0.322 20 F C -0.026 175.846 175.800 0.119 0.000 1.103 20 F CA -0.540 57.467 58.000 0.013 0.000 0.926 20 F CB 2.342 41.385 39.000 0.072 0.000 1.154 20 F HN 0.712 nan 8.300 nan 0.000 0.453 21 T N 5.040 119.448 114.554 -0.244 0.000 2.823 21 T HA 0.671 5.021 4.350 -0.000 0.000 0.279 21 T C -1.188 173.470 174.700 -0.069 0.000 0.998 21 T CA -0.487 61.601 62.100 -0.019 0.000 0.994 21 T CB 1.272 70.148 68.868 0.013 0.000 0.960 21 T HN 0.346 nan 8.240 nan 0.000 0.448 22 V N 2.982 122.948 119.914 0.086 0.000 2.604 22 V HA 0.615 4.735 4.120 -0.000 0.000 0.305 22 V C -0.257 175.737 176.094 -0.166 0.000 1.043 22 V CA -1.209 61.080 62.300 -0.018 0.000 0.888 22 V CB 1.783 33.653 31.823 0.078 0.000 0.995 22 V HN 0.782 nan 8.190 nan 0.000 0.429 23 K N 3.188 123.334 120.400 -0.423 0.000 2.419 23 K HA 0.581 4.901 4.320 -0.000 0.000 0.244 23 K C -1.284 175.144 176.600 -0.286 0.000 1.045 23 K CA -0.351 55.675 56.287 -0.435 0.000 1.004 23 K CB 1.103 33.113 32.500 -0.816 0.000 1.376 23 K HN 0.572 nan 8.250 nan 0.000 0.460 24 V N 4.591 124.390 119.914 -0.192 0.000 2.288 24 V HA 0.590 4.710 4.120 -0.000 0.000 0.266 24 V C 0.933 176.956 176.094 -0.118 0.000 1.048 24 V CA 0.222 62.430 62.300 -0.153 0.000 0.842 24 V CB -0.216 31.501 31.823 -0.177 0.000 1.064 24 V HN 1.070 nan 8.190 nan 0.000 0.472 25 G N 5.244 113.990 108.800 -0.090 0.000 2.513 25 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 25 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 25 G C 0.351 175.224 174.900 -0.045 0.000 1.176 25 G CA 0.281 45.345 45.100 -0.061 0.000 0.967 25 G HN 0.757 nan 8.290 nan 0.000 0.587 26 D N 0.702 121.083 120.400 -0.031 0.000 2.367 26 D HA 0.249 4.889 4.640 -0.000 0.000 0.207 26 D C 0.938 177.235 176.300 -0.005 0.000 1.034 26 D CA 0.578 54.572 54.000 -0.009 0.000 0.861 26 D CB 0.161 40.960 40.800 -0.001 0.000 0.943 26 D HN 0.327 nan 8.370 nan 0.000 0.515 27 K N 0.651 121.037 120.400 -0.025 0.000 2.126 27 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 27 K C -0.299 176.281 176.600 -0.034 0.000 1.007 27 K CA -0.373 55.901 56.287 -0.022 0.000 0.928 27 K CB 1.037 33.509 32.500 -0.047 0.000 1.013 27 K HN 0.078 nan 8.250 nan 0.000 0.473 28 E N 2.257 122.456 120.200 -0.001 0.000 2.642 28 E HA 0.241 4.591 4.350 -0.000 0.000 0.284 28 E C -1.329 175.312 176.600 0.068 0.000 1.039 28 E CA -0.195 56.215 56.400 0.015 0.000 0.777 28 E CB 0.220 29.955 29.700 0.057 0.000 1.473 28 E HN 0.338 nan 8.360 nan 0.000 0.388 29 L N 3.136 124.406 121.223 0.078 0.000 2.421 29 L HA 0.733 5.073 4.340 -0.000 0.000 0.267 29 L C -0.265 176.796 176.870 0.318 0.000 1.036 29 L CA -0.890 54.039 54.840 0.149 0.000 0.829 29 L CB 0.668 42.793 42.059 0.110 0.000 1.437 29 L HN 0.519 nan 8.230 nan 0.000 0.488 30 F N -2.661 117.410 119.950 0.203 0.000 2.711 30 F HA 0.818 5.344 4.527 -0.001 0.000 0.313 30 F C -0.738 174.839 175.800 -0.371 0.000 1.141 30 F CA -0.681 57.325 58.000 0.011 0.000 0.941 30 F CB 1.756 40.741 39.000 -0.026 0.000 1.349 30 F HN 0.366 nan 8.300 nan 0.000 0.464 31 T N 0.140 114.603 114.554 -0.152 0.000 2.900 31 T HA 0.370 4.720 4.350 -0.000 0.000 0.303 31 T C -0.805 173.958 174.700 0.104 0.000 1.142 31 T CA -0.555 61.316 62.100 -0.381 0.000 1.007 31 T CB 1.326 69.648 68.868 -0.909 0.000 1.156 31 T HN 0.893 nan 8.240 nan 0.000 0.490 32 N N 2.063 120.803 118.700 0.067 0.000 2.238 32 N HA 0.115 4.855 4.740 -0.000 0.000 0.222 32 N C -0.364 175.203 175.510 0.096 0.000 1.133 32 N CA -0.696 52.439 53.050 0.143 0.000 0.854 32 N CB 0.523 39.086 38.487 0.127 0.000 1.041 32 N HN 0.205 nan 8.380 nan 0.000 0.510 33 R N 0.532 121.080 120.500 0.079 0.000 2.294 33 R HA 0.137 4.477 4.340 -0.000 0.000 0.319 33 R C 0.324 176.779 176.300 0.259 0.000 0.984 33 R CA -0.674 55.479 56.100 0.090 0.000 0.861 33 R CB 0.619 30.943 30.300 0.040 0.000 1.104 33 R HN 0.180 nan 8.270 nan 0.000 0.451 34 W N 1.849 123.143 121.300 -0.010 0.000 2.388 34 W HA -0.067 4.593 4.660 0.001 0.000 0.294 34 W C 1.228 177.726 176.519 -0.035 0.000 1.212 34 W CA 0.438 57.775 57.345 -0.013 0.000 1.271 34 W CB -0.564 28.900 29.460 0.007 0.000 1.126 34 W HN 0.534 nan 8.180 nan 0.000 0.535 35 N N 0.247 119.061 118.700 0.189 0.000 2.443 35 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 35 N C 1.785 177.332 175.510 0.062 0.000 1.037 35 N CA 0.968 54.078 53.050 0.100 0.000 0.896 35 N CB -0.900 37.638 38.487 0.086 0.000 0.959 35 N HN 0.233 nan 8.380 nan 0.000 0.442 36 L N 0.855 122.121 121.223 0.072 0.000 2.131 36 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 36 L C 2.338 179.183 176.870 -0.042 0.000 1.087 36 L CA 0.676 55.569 54.840 0.089 0.000 0.767 36 L CB -0.322 41.821 42.059 0.140 0.000 0.917 36 L HN 0.120 nan 8.230 nan 0.000 0.441 37 Q N -0.410 119.238 119.800 -0.254 0.000 2.103 37 Q HA -0.292 4.048 4.340 -0.000 0.000 0.213 37 Q C 2.350 178.096 176.000 -0.422 0.000 1.008 37 Q CA 2.338 57.710 55.803 -0.719 0.000 0.879 37 Q CB -0.290 28.052 28.738 -0.661 0.000 0.946 37 Q HN 0.409 nan 8.270 nan 0.000 0.413 38 S N 0.517 116.098 115.700 -0.197 0.000 2.345 38 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 38 S C 1.990 176.557 174.600 -0.054 0.000 1.031 38 S CA 0.850 58.986 58.200 -0.107 0.000 0.996 38 S CB -0.257 62.899 63.200 -0.072 0.000 0.882 38 S HN 0.263 nan 8.310 nan 0.000 0.445 39 L N 1.134 122.340 121.223 -0.030 0.000 2.013 39 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 39 L C 2.327 179.268 176.870 0.118 0.000 1.073 39 L CA 1.346 56.170 54.840 -0.026 0.000 0.753 39 L CB -0.793 41.286 42.059 0.034 0.000 0.890 39 L HN 0.310 nan 8.230 nan 0.000 0.432 40 L N -0.766 120.578 121.223 0.200 0.000 2.083 40 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 40 L C 2.550 179.566 176.870 0.243 0.000 1.083 40 L CA 0.821 55.842 54.840 0.302 0.000 0.752 40 L CB -0.329 41.960 42.059 0.382 0.000 0.899 40 L HN 0.243 nan 8.230 nan 0.000 0.433 41 L N -1.238 120.087 121.223 0.170 0.000 2.156 41 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 41 L C 2.529 179.460 176.870 0.102 0.000 1.095 41 L CA 1.393 56.330 54.840 0.162 0.000 0.770 41 L CB -0.172 41.973 42.059 0.144 0.000 0.914 41 L HN 0.055 nan 8.230 nan 0.000 0.439 42 S N -0.727 115.008 115.700 0.058 0.000 2.371 42 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 42 S C 2.105 176.733 174.600 0.046 0.000 1.029 42 S CA 0.884 59.099 58.200 0.026 0.000 0.978 42 S CB -0.321 62.865 63.200 -0.024 0.000 0.833 42 S HN 0.628 nan 8.310 nan 0.000 0.466 43 A N 1.389 124.260 122.820 0.086 0.000 1.892 43 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 43 A C 2.080 179.735 177.584 0.119 0.000 1.188 43 A CA 2.048 54.173 52.037 0.147 0.000 0.631 43 A CB -0.806 18.382 19.000 0.314 0.000 0.822 43 A HN 0.612 nan 8.150 nan 0.000 0.447 44 Q N -0.393 119.482 119.800 0.124 0.000 1.965 44 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 44 Q C 2.035 178.081 176.000 0.077 0.000 0.981 44 Q CA 1.776 57.639 55.803 0.101 0.000 0.834 44 Q CB -0.311 28.501 28.738 0.123 0.000 0.900 44 Q HN 0.641 nan 8.270 nan 0.000 0.426 45 I N 1.032 121.647 120.570 0.074 0.000 2.113 45 I HA -0.371 3.799 4.170 -0.000 0.000 0.242 45 I C 2.580 178.722 176.117 0.042 0.000 1.057 45 I CA 2.118 63.451 61.300 0.053 0.000 1.314 45 I CB -0.515 37.511 38.000 0.043 0.000 1.022 45 I HN 0.525 nan 8.210 nan 0.000 0.408 46 T N -2.202 112.376 114.554 0.040 0.000 3.088 46 T HA 0.229 4.579 4.350 -0.000 0.000 0.259 46 T C 1.425 176.146 174.700 0.034 0.000 1.122 46 T CA 0.552 62.670 62.100 0.031 0.000 1.095 46 T CB 0.410 69.292 68.868 0.023 0.000 0.930 46 T HN 0.662 nan 8.240 nan 0.000 0.508 47 G N 1.504 110.330 108.800 0.043 0.000 2.134 47 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.209 47 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.209 47 G C 0.060 174.985 174.900 0.043 0.000 0.993 47 G CA 0.003 45.127 45.100 0.039 0.000 0.669 47 G HN 0.577 nan 8.290 nan 0.000 0.519 48 M N 0.385 120.022 119.600 0.062 0.000 2.167 48 M HA 0.386 4.866 4.480 -0.000 0.000 0.300 48 M C 0.537 176.871 176.300 0.056 0.000 1.171 48 M CA 0.620 55.964 55.300 0.072 0.000 1.171 48 M CB 0.238 32.913 32.600 0.125 0.000 1.396 48 M HN 0.064 nan 8.290 nan 0.000 0.466 49 T N 2.041 116.621 114.554 0.043 0.000 2.758 49 T HA 0.542 4.891 4.350 -0.000 0.000 0.285 49 T C -0.481 174.212 174.700 -0.011 0.000 0.981 49 T CA -0.710 61.394 62.100 0.007 0.000 0.965 49 T CB 0.774 69.641 68.868 -0.000 0.000 0.927 49 T HN 0.525 nan 8.240 nan 0.000 0.448 50 V N 1.717 121.594 119.914 -0.062 0.000 2.815 50 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 50 V C -0.169 175.814 176.094 -0.184 0.000 1.064 50 V CA -0.713 61.492 62.300 -0.158 0.000 0.952 50 V CB 2.086 33.775 31.823 -0.223 0.000 1.020 50 V HN 0.712 nan 8.190 nan 0.000 0.439 51 T N 5.251 119.667 114.554 -0.229 0.000 2.815 51 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 51 T C -0.193 174.343 174.700 -0.273 0.000 1.000 51 T CA -0.196 61.782 62.100 -0.203 0.000 0.958 51 T CB 0.618 69.399 68.868 -0.145 0.000 0.944 51 T HN 0.609 nan 8.240 nan 0.000 0.442 52 I N 3.377 123.760 120.570 -0.312 0.000 2.472 52 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 52 I C 0.295 176.258 176.117 -0.257 0.000 1.016 52 I CA -0.647 60.408 61.300 -0.409 0.000 1.348 52 I CB 1.141 38.774 38.000 -0.612 0.000 1.417 52 I HN 0.394 nan 8.210 nan 0.000 0.521 53 K N 3.439 123.718 120.400 -0.203 0.000 2.413 53 K HA 0.622 4.942 4.320 -0.000 0.000 0.257 53 K C -0.601 175.966 176.600 -0.056 0.000 0.946 53 K CA -0.438 55.786 56.287 -0.105 0.000 0.823 53 K CB 2.166 34.623 32.500 -0.073 0.000 1.109 53 K HN 0.671 nan 8.250 nan 0.000 0.427 54 T N 0.901 115.423 114.554 -0.052 0.000 2.831 54 T HA 0.166 4.516 4.350 -0.000 0.000 0.333 54 T C -0.644 174.039 174.700 -0.028 0.000 1.684 54 T CA -0.672 61.409 62.100 -0.032 0.000 1.049 54 T CB 0.932 69.780 68.868 -0.034 0.000 1.518 54 T HN 0.617 nan 8.240 nan 0.000 0.491 55 N N 1.048 119.740 118.700 -0.013 0.000 2.422 55 N HA 0.253 4.993 4.740 -0.000 0.000 0.181 55 N C 1.211 176.746 175.510 0.042 0.000 1.080 55 N CA 0.535 53.594 53.050 0.014 0.000 0.893 55 N CB 0.265 38.764 38.487 0.021 0.000 0.973 55 N HN 0.615 nan 8.380 nan 0.000 0.456 56 A N 0.314 123.117 122.820 -0.028 0.000 2.543 56 A HA 0.088 4.408 4.320 -0.000 0.000 0.258 56 A C 0.500 177.888 177.584 -0.325 0.000 1.391 56 A CA -0.301 51.644 52.037 -0.155 0.000 1.066 56 A CB -0.958 17.877 19.000 -0.274 0.000 0.972 56 A HN 0.449 nan 8.150 nan 0.000 0.560 57 c N 2.221 120.814 118.600 -0.012 0.000 3.461 57 c HA 0.403 4.973 4.570 -0.000 0.000 0.525 57 c C 0.448 174.592 174.090 0.091 0.000 1.028 57 c CA 0.018 56.339 56.329 -0.014 0.000 1.068 57 c CB -2.916 39.599 42.510 0.008 0.000 1.402 57 c HN 0.798 nan 8.230 nan 0.000 0.612 58 H N -0.130 118.941 119.070 0.002 0.000 2.932 58 H HA 0.418 4.974 4.556 -0.000 0.000 0.307 58 H C -0.558 174.788 175.328 0.030 0.000 1.391 58 H CA -1.036 55.019 56.048 0.012 0.000 1.130 58 H CB -0.178 29.594 29.762 0.017 0.000 1.836 58 H HN 0.136 nan 8.280 nan 0.000 0.522 59 N N -0.248 118.553 118.700 0.168 0.000 2.356 59 N HA 0.296 5.036 4.740 -0.000 0.000 0.252 59 N C 1.295 176.896 175.510 0.152 0.000 1.241 59 N CA 2.373 55.495 53.050 0.120 0.000 0.861 59 N CB 0.373 38.932 38.487 0.121 0.000 1.075 59 N HN 1.052 nan 8.380 nan 0.000 0.461 60 G N 0.535 109.415 108.800 0.134 0.000 2.189 60 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.267 60 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.267 60 G C 0.552 175.550 174.900 0.164 0.000 0.975 60 G CA 0.239 45.466 45.100 0.212 0.000 0.644 60 G HN 0.873 nan 8.290 nan 0.000 0.537 61 G N 0.032 108.743 108.800 -0.149 0.000 2.544 61 G HA2 0.637 4.596 3.960 -0.000 0.000 0.242 61 G HA3 0.637 4.596 3.960 -0.000 0.000 0.242 61 G C 0.645 175.317 174.900 -0.381 0.000 1.247 61 G CA 0.556 45.383 45.100 -0.454 0.000 0.840 61 G HN 1.184 nan 8.290 nan 0.000 0.578 62 G N -0.784 107.710 108.800 -0.511 0.000 2.461 62 G HA2 0.764 4.724 3.960 -0.000 0.000 0.329 62 G HA3 0.764 4.724 3.960 -0.000 0.000 0.329 62 G C -1.026 173.649 174.900 -0.376 0.000 1.170 62 G CA -0.654 43.897 45.100 -0.916 0.000 0.935 62 G HN 1.158 nan 8.290 nan 0.000 0.492 63 F N -1.610 118.064 119.950 -0.460 0.000 2.665 63 F HA 0.671 5.198 4.527 0.000 0.000 0.308 63 F C -0.108 175.605 175.800 -0.146 0.000 1.112 63 F CA -1.130 56.726 58.000 -0.240 0.000 0.972 63 F CB 1.650 40.530 39.000 -0.200 0.000 1.295 63 F HN 0.271 nan 8.300 nan 0.000 0.440 64 S N 0.298 116.084 115.700 0.144 0.000 2.817 64 S HA 0.245 4.715 4.470 -0.000 0.000 0.262 64 S C -0.516 174.178 174.600 0.156 0.000 1.051 64 S CA -0.339 57.904 58.200 0.072 0.000 1.185 64 S CB 0.242 63.440 63.200 -0.003 0.000 1.152 64 S HN 0.675 nan 8.310 nan 0.000 0.653 65 E N 1.335 121.656 120.200 0.202 0.000 2.266 65 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 65 E C -1.391 175.207 176.600 -0.003 0.000 0.879 65 E CA -0.542 55.905 56.400 0.078 0.000 0.762 65 E CB 2.633 32.346 29.700 0.022 0.000 1.199 65 E HN -0.019 nan 8.360 nan 0.000 0.422 66 V N 2.824 122.688 119.914 -0.083 0.000 3.087 66 V HA 0.497 4.617 4.120 -0.000 0.000 0.306 66 V C -0.767 175.116 176.094 -0.351 0.000 1.187 66 V CA -0.751 61.367 62.300 -0.303 0.000 0.999 66 V CB 2.317 33.854 31.823 -0.477 0.000 1.049 66 V HN 0.590 nan 8.190 nan 0.000 0.431 67 I N 2.753 123.071 120.570 -0.421 0.000 2.447 67 I HA 0.509 4.679 4.170 -0.000 0.000 0.287 67 I C -1.400 174.532 176.117 -0.308 0.000 1.023 67 I CA -0.176 60.970 61.300 -0.255 0.000 1.083 67 I CB 1.722 39.644 38.000 -0.129 0.000 1.245 67 I HN 0.436 nan 8.210 nan 0.000 0.434 68 F N 6.215 126.161 119.950 -0.008 0.000 2.404 68 F HA 0.604 5.131 4.527 -0.001 0.000 0.354 68 F C 0.486 176.283 175.800 -0.006 0.000 1.122 68 F CA -0.372 57.625 58.000 -0.005 0.000 1.080 68 F CB 1.077 40.080 39.000 0.005 0.000 1.131 68 F HN 0.352 nan 8.300 nan 0.000 0.471 69 R N 0.000 120.584 120.500 0.141 0.000 2.786 69 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 69 R CA 0.000 56.149 56.100 0.082 0.000 0.921 69 R CB 0.000 30.320 30.300 0.034 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535