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 3izs_1_w DATA FIRST_RESID 1 DATA SEQUENCE MKYLAAYLLL NAAGNTPDAT KIKAILESVG IEIEDEKVSS VLSALEGKSV DATA SEQUENCE DELITEGN 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.349 55.300 0.083 0.000 0.988 1 M CB 0.000 32.688 32.600 0.147 0.000 1.302 2 K N -0.037 120.369 120.400 0.010 0.000 2.002 2 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 2 K C 1.553 178.032 176.600 -0.203 0.000 1.048 2 K CA 1.997 58.192 56.287 -0.153 0.000 0.930 2 K CB -0.126 32.172 32.500 -0.337 0.000 0.714 2 K HN 0.407 nan 8.250 nan 0.000 0.438 3 Y N 1.257 121.614 120.300 0.095 0.000 2.145 3 Y HA -0.169 4.381 4.550 -0.000 0.000 0.286 3 Y C 2.191 178.270 175.900 0.298 0.000 1.145 3 Y CA 1.040 59.262 58.100 0.202 0.000 1.148 3 Y CB -0.400 38.203 38.460 0.239 0.000 0.981 3 Y HN -0.042 nan 8.280 nan 0.000 0.507 4 L N -0.794 120.624 121.223 0.325 0.000 2.017 4 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 4 L C 2.700 179.686 176.870 0.192 0.000 1.073 4 L CA 1.210 56.195 54.840 0.241 0.000 0.745 4 L CB -0.899 41.242 42.059 0.136 0.000 0.894 4 L HN 0.238 nan 8.230 nan 0.000 0.432 5 A N -0.084 122.801 122.820 0.107 0.000 1.902 5 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 5 A C 2.524 180.131 177.584 0.038 0.000 1.181 5 A CA 1.694 53.764 52.037 0.055 0.000 0.623 5 A CB -0.708 18.301 19.000 0.015 0.000 0.818 5 A HN 0.408 nan 8.150 nan 0.000 0.443 6 A N -1.271 121.546 122.820 -0.005 0.000 1.877 6 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 6 A C 2.093 179.606 177.584 -0.118 0.000 1.186 6 A CA 1.611 53.580 52.037 -0.114 0.000 0.620 6 A CB -0.820 18.026 19.000 -0.257 0.000 0.822 6 A HN 0.603 nan 8.150 nan 0.000 0.443 7 Y N -0.092 120.218 120.300 0.016 0.000 2.314 7 Y HA -0.020 4.530 4.550 -0.000 0.000 0.293 7 Y C 2.175 178.084 175.900 0.016 0.000 1.129 7 Y CA 1.050 59.165 58.100 0.024 0.000 1.201 7 Y CB -0.334 38.150 38.460 0.040 0.000 0.999 7 Y HN 0.166 nan 8.280 nan 0.000 0.541 8 L N -0.658 120.681 121.223 0.193 0.000 2.046 8 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 8 L C 2.187 179.094 176.870 0.061 0.000 1.077 8 L CA 1.278 56.181 54.840 0.106 0.000 0.747 8 L CB -0.727 41.380 42.059 0.081 0.000 0.896 8 L HN 0.269 nan 8.230 nan 0.000 0.432 9 L N -0.637 120.608 121.223 0.036 0.000 2.046 9 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 9 L C 2.516 179.390 176.870 0.005 0.000 1.077 9 L CA 1.220 56.066 54.840 0.010 0.000 0.747 9 L CB -0.447 41.604 42.059 -0.013 0.000 0.896 9 L HN 0.258 nan 8.230 nan 0.000 0.432 10 L N -0.382 120.842 121.223 0.002 0.000 2.083 10 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 10 L C 2.346 179.231 176.870 0.025 0.000 1.083 10 L CA 0.877 55.718 54.840 0.002 0.000 0.752 10 L CB -0.605 41.448 42.059 -0.010 0.000 0.899 10 L HN 0.361 nan 8.230 nan 0.000 0.433 11 N N 0.316 119.045 118.700 0.047 0.000 2.166 11 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 11 N C 1.902 177.430 175.510 0.030 0.000 1.019 11 N CA 1.473 54.552 53.050 0.048 0.000 0.856 11 N CB -0.278 38.246 38.487 0.062 0.000 0.993 11 N HN 0.313 nan 8.380 nan 0.000 0.426 12 A N 1.049 123.884 122.820 0.025 0.000 1.908 12 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 12 A C 2.330 179.921 177.584 0.011 0.000 1.181 12 A CA 1.982 54.028 52.037 0.016 0.000 0.627 12 A CB -0.816 18.192 19.000 0.013 0.000 0.818 12 A HN 0.317 nan 8.150 nan 0.000 0.445 13 A N -2.072 120.753 122.820 0.009 0.000 2.015 13 A HA 0.334 4.654 4.320 -0.000 0.000 0.219 13 A C 1.978 179.566 177.584 0.008 0.000 1.163 13 A CA 1.680 53.721 52.037 0.005 0.000 0.646 13 A CB -0.851 18.149 19.000 0.000 0.000 0.806 13 A HN 1.996 nan 8.150 nan 0.000 0.448 14 G N -1.838 106.970 108.800 0.014 0.000 2.138 14 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.193 14 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.193 14 G C -0.404 174.507 174.900 0.019 0.000 0.998 14 G CA 0.084 45.194 45.100 0.017 0.000 0.668 14 G HN 0.542 nan 8.290 nan 0.000 0.516 15 N N -0.220 118.493 118.700 0.021 0.000 2.405 15 N HA 0.769 5.509 4.740 -0.000 0.000 0.274 15 N C -0.557 174.971 175.510 0.030 0.000 1.170 15 N CA 0.413 53.477 53.050 0.023 0.000 0.848 15 N CB 2.166 40.662 38.487 0.014 0.000 1.629 15 N HN 0.794 nan 8.380 nan 0.000 0.481 16 T N -1.586 112.994 114.554 0.044 0.000 2.886 16 T HA 0.855 5.205 4.350 -0.000 0.000 0.330 16 T C -3.216 171.524 174.700 0.066 0.000 1.488 16 T CA -0.759 61.373 62.100 0.052 0.000 1.054 16 T CB 2.693 71.638 68.868 0.128 0.000 1.348 16 T HN 0.480 nan 8.240 nan 0.000 0.489 17 P HA 0.481 nan 4.420 nan 0.000 0.358 17 P C -0.321 177.013 177.300 0.057 0.000 1.224 17 P CA -0.561 62.579 63.100 0.067 0.000 1.493 17 P CB 1.563 33.287 31.700 0.040 0.000 2.777 18 D N 0.237 120.680 120.400 0.072 0.000 2.327 18 D HA -0.239 4.401 4.640 -0.000 0.000 0.205 18 D C 1.721 178.040 176.300 0.031 0.000 1.036 18 D CA 2.694 56.733 54.000 0.065 0.000 0.897 18 D CB -0.485 40.348 40.800 0.056 0.000 1.117 18 D HN 0.478 nan 8.370 nan 0.000 0.471 19 A N 0.195 123.027 122.820 0.021 0.000 1.897 19 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 19 A C 2.314 179.895 177.584 -0.005 0.000 1.181 19 A CA 2.841 54.883 52.037 0.008 0.000 0.620 19 A CB -1.018 17.988 19.000 0.009 0.000 0.821 19 A HN 0.472 nan 8.150 nan 0.000 0.443 20 T N -1.874 112.678 114.554 -0.004 0.000 2.746 20 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 20 T C 1.714 176.399 174.700 -0.025 0.000 1.039 20 T CA 1.980 64.074 62.100 -0.010 0.000 1.142 20 T CB -0.143 68.723 68.868 -0.003 0.000 0.866 20 T HN 0.541 nan 8.240 nan 0.000 0.444 21 K N -0.664 119.711 120.400 -0.040 0.000 2.485 21 K HA 0.424 4.744 4.320 -0.000 0.000 0.200 21 K C 2.255 178.783 176.600 -0.121 0.000 1.344 21 K CA 0.286 56.532 56.287 -0.069 0.000 0.948 21 K CB 0.168 32.630 32.500 -0.064 0.000 1.454 21 K HN 0.211 nan 8.250 nan 0.000 0.502 22 I N 2.225 122.697 120.570 -0.162 0.000 2.179 22 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 22 I C 2.058 178.078 176.117 -0.162 0.000 1.088 22 I CA 1.518 62.653 61.300 -0.275 0.000 1.357 22 I CB -0.147 37.681 38.000 -0.286 0.000 1.051 22 I HN 0.084 nan 8.210 nan 0.000 0.409 23 K N 0.830 121.183 120.400 -0.079 0.000 2.097 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 23 K C 2.305 178.869 176.600 -0.060 0.000 1.050 23 K CA 1.393 57.652 56.287 -0.047 0.000 0.938 23 K CB -0.276 32.217 32.500 -0.011 0.000 0.718 23 K HN 0.318 nan 8.250 nan 0.000 0.442 24 A N 1.561 124.343 122.820 -0.062 0.000 1.902 24 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 24 A C 2.117 179.658 177.584 -0.072 0.000 1.181 24 A CA 1.297 53.300 52.037 -0.057 0.000 0.623 24 A CB -0.571 18.401 19.000 -0.048 0.000 0.818 24 A HN 0.163 nan 8.150 nan 0.000 0.443 25 I N -0.338 120.172 120.570 -0.100 0.000 2.179 25 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 25 I C 2.339 178.389 176.117 -0.112 0.000 1.088 25 I CA 1.261 62.497 61.300 -0.107 0.000 1.357 25 I CB -0.375 37.541 38.000 -0.139 0.000 1.051 25 I HN 0.295 nan 8.210 nan 0.000 0.409 26 L N 0.153 121.292 121.223 -0.140 0.000 2.093 26 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 26 L C 2.405 179.217 176.870 -0.096 0.000 1.085 26 L CA 1.367 56.119 54.840 -0.148 0.000 0.755 26 L CB -0.705 41.224 42.059 -0.217 0.000 0.904 26 L HN 0.217 nan 8.230 nan 0.000 0.435 27 E N 0.229 120.386 120.200 -0.073 0.000 2.110 27 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 27 E C 2.373 178.946 176.600 -0.045 0.000 0.988 27 E CA 1.543 57.914 56.400 -0.049 0.000 0.804 27 E CB -0.106 29.572 29.700 -0.037 0.000 0.745 27 E HN 0.561 nan 8.360 nan 0.000 0.458 28 S N 0.478 116.147 115.700 -0.050 0.000 2.399 28 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 28 S C 2.161 176.735 174.600 -0.044 0.000 1.022 28 S CA 0.989 59.163 58.200 -0.044 0.000 0.983 28 S CB -0.426 62.748 63.200 -0.043 0.000 0.803 28 S HN 0.063 nan 8.310 nan 0.000 0.480 29 V N 1.627 121.508 119.914 -0.056 0.000 2.490 29 V HA 0.130 4.250 4.120 -0.000 0.000 0.250 29 V C 2.200 178.269 176.094 -0.042 0.000 1.061 29 V CA 1.364 63.632 62.300 -0.054 0.000 1.064 29 V CB -1.560 30.220 31.823 -0.072 0.000 0.670 29 V HN 0.888 nan 8.190 nan 0.000 0.461 30 G N -0.342 108.434 108.800 -0.040 0.000 2.163 30 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.213 30 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.213 30 G C -0.032 174.850 174.900 -0.029 0.000 0.991 30 G CA -0.006 45.076 45.100 -0.030 0.000 0.653 30 G HN 0.446 nan 8.290 nan 0.000 0.518 31 I N 0.857 121.404 120.570 -0.039 0.000 2.498 31 I HA 0.378 4.548 4.170 -0.000 0.000 0.301 31 I C 0.391 176.490 176.117 -0.030 0.000 0.984 31 I CA -0.859 60.419 61.300 -0.035 0.000 1.204 31 I CB 1.458 39.426 38.000 -0.054 0.000 1.362 31 I HN 0.056 nan 8.210 nan 0.000 0.471 32 E N 5.356 125.550 120.200 -0.010 0.000 2.259 32 E HA 0.347 4.697 4.350 -0.000 0.000 0.281 32 E C -0.795 175.819 176.600 0.024 0.000 1.037 32 E CA -0.303 56.101 56.400 0.006 0.000 0.854 32 E CB 1.194 30.904 29.700 0.015 0.000 1.051 32 E HN 0.355 nan 8.360 nan 0.000 0.409 33 I N 2.943 123.534 120.570 0.036 0.000 2.428 33 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 33 I C 0.517 176.714 176.117 0.133 0.000 1.019 33 I CA -0.219 61.139 61.300 0.097 0.000 1.351 33 I CB 0.747 38.798 38.000 0.086 0.000 1.412 33 I HN 0.368 nan 8.210 nan 0.000 0.513 34 E N 5.038 125.365 120.200 0.212 0.000 2.259 34 E HA 0.031 4.381 4.350 -0.000 0.000 0.281 34 E C -0.171 176.503 176.600 0.123 0.000 1.037 34 E CA -0.441 56.042 56.400 0.137 0.000 0.854 34 E CB 1.074 30.837 29.700 0.105 0.000 1.051 34 E HN 0.477 nan 8.360 nan 0.000 0.409 35 D N 3.103 123.546 120.400 0.071 0.000 2.117 35 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 35 D C 1.241 177.554 176.300 0.022 0.000 0.987 35 D CA 1.299 55.333 54.000 0.056 0.000 0.829 35 D CB 0.189 41.011 40.800 0.038 0.000 0.961 35 D HN 0.524 nan 8.370 nan 0.000 0.460 36 E N 0.623 120.818 120.200 -0.009 0.000 2.077 36 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 36 E C 2.018 178.556 176.600 -0.103 0.000 0.989 36 E CA 0.834 57.208 56.400 -0.042 0.000 0.800 36 E CB 0.035 29.710 29.700 -0.041 0.000 0.746 36 E HN 0.272 nan 8.360 nan 0.000 0.452 37 K N 0.448 120.733 120.400 -0.192 0.000 2.057 37 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 37 K C 2.197 178.562 176.600 -0.393 0.000 1.050 37 K CA 1.034 57.041 56.287 -0.466 0.000 0.935 37 K CB -0.054 31.863 32.500 -0.972 0.000 0.715 37 K HN -0.022 nan 8.250 nan 0.000 0.439 38 V N 1.740 121.607 119.914 -0.078 0.000 2.343 38 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 38 V C 2.526 178.681 176.094 0.101 0.000 1.051 38 V CA 2.228 64.632 62.300 0.174 0.000 1.036 38 V CB -0.555 31.404 31.823 0.228 0.000 0.654 38 V HN 0.447 nan 8.190 nan 0.000 0.451 39 S N 1.210 116.928 115.700 0.029 0.000 2.368 39 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 39 S C 2.186 176.774 174.600 -0.020 0.000 1.030 39 S CA 1.704 59.912 58.200 0.014 0.000 0.999 39 S CB -0.784 62.419 63.200 0.004 0.000 0.844 39 S HN 0.731 nan 8.310 nan 0.000 0.459 40 S N 1.835 117.499 115.700 -0.060 0.000 2.368 40 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 40 S C 1.893 176.432 174.600 -0.102 0.000 1.030 40 S CA 1.134 59.284 58.200 -0.083 0.000 0.999 40 S CB -1.170 61.966 63.200 -0.107 0.000 0.844 40 S HN 0.384 nan 8.310 nan 0.000 0.459 41 V N 2.202 122.038 119.914 -0.130 0.000 2.343 41 V HA -0.093 4.027 4.120 -0.000 0.000 0.247 41 V C 2.599 178.552 176.094 -0.235 0.000 1.051 41 V CA 1.734 63.897 62.300 -0.229 0.000 1.036 41 V CB -0.885 30.732 31.823 -0.343 0.000 0.654 41 V HN 0.436 nan 8.190 nan 0.000 0.451 42 L N 0.709 121.877 121.223 -0.092 0.000 2.046 42 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 42 L C 2.774 179.620 176.870 -0.039 0.000 1.077 42 L CA 1.895 56.719 54.840 -0.026 0.000 0.747 42 L CB -0.670 41.430 42.059 0.068 0.000 0.896 42 L HN 0.566 nan 8.230 nan 0.000 0.432 43 S N -0.060 115.618 115.700 -0.038 0.000 2.368 43 S HA -0.166 4.303 4.470 -0.000 0.000 0.225 43 S C 2.162 176.734 174.600 -0.046 0.000 1.030 43 S CA 0.835 59.015 58.200 -0.033 0.000 0.999 43 S CB -0.522 62.660 63.200 -0.029 0.000 0.844 43 S HN 0.351 nan 8.310 nan 0.000 0.459 44 A N 2.047 124.825 122.820 -0.070 0.000 1.902 44 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 44 A C 2.327 179.865 177.584 -0.076 0.000 1.181 44 A CA 1.381 53.373 52.037 -0.075 0.000 0.623 44 A CB -0.875 18.067 19.000 -0.096 0.000 0.818 44 A HN 0.540 nan 8.150 nan 0.000 0.443 45 L N -0.173 120.991 121.223 -0.099 0.000 2.083 45 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 45 L C 0.659 177.504 176.870 -0.042 0.000 1.083 45 L CA 0.396 55.184 54.840 -0.086 0.000 0.752 45 L CB -0.572 41.423 42.059 -0.107 0.000 0.899 45 L HN 0.418 nan 8.230 nan 0.000 0.433 46 E N 0.443 120.625 120.200 -0.029 0.000 2.558 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.255 46 E C 1.039 177.631 176.600 -0.014 0.000 0.968 46 E CA 0.585 56.976 56.400 -0.014 0.000 0.939 46 E CB 0.150 29.844 29.700 -0.009 0.000 0.921 46 E HN 0.368 nan 8.360 nan 0.000 0.477 47 G N 3.227 112.022 108.800 -0.008 0.000 2.153 47 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 47 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 47 G C -0.075 174.820 174.900 -0.009 0.000 0.994 47 G CA 0.226 45.322 45.100 -0.007 0.000 0.698 47 G HN 0.421 nan 8.290 nan 0.000 0.521 48 K N 0.541 120.934 120.400 -0.012 0.000 2.207 48 K HA 0.564 4.884 4.320 -0.000 0.000 0.255 48 K C 0.164 176.760 176.600 -0.007 0.000 0.941 48 K CA -0.102 56.177 56.287 -0.013 0.000 0.825 48 K CB 1.566 34.052 32.500 -0.023 0.000 1.119 48 K HN 0.306 nan 8.250 nan 0.000 0.430 49 S N 1.048 116.744 115.700 -0.005 0.000 2.415 49 S HA 0.107 4.577 4.470 -0.000 0.000 0.313 49 S C 1.071 175.670 174.600 -0.001 0.000 1.067 49 S CA -0.878 57.321 58.200 -0.001 0.000 1.099 49 S CB 0.801 64.001 63.200 0.000 0.000 0.991 49 S HN 0.349 nan 8.310 nan 0.000 0.491 50 V N 2.141 122.056 119.914 0.002 0.000 2.407 50 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 50 V C 1.921 178.019 176.094 0.007 0.000 1.055 50 V CA 1.850 64.153 62.300 0.004 0.000 1.049 50 V CB -0.601 31.230 31.823 0.013 0.000 0.662 50 V HN 0.690 nan 8.190 nan 0.000 0.455 51 D N -0.077 120.328 120.400 0.008 0.000 2.144 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 51 D C 2.229 178.532 176.300 0.005 0.000 0.978 51 D CA 1.105 55.109 54.000 0.008 0.000 0.833 51 D CB -0.104 40.701 40.800 0.008 0.000 0.961 51 D HN 0.557 nan 8.370 nan 0.000 0.470 52 E N 0.187 120.389 120.200 0.003 0.000 2.106 52 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 52 E C 2.343 178.943 176.600 0.000 0.000 0.984 52 E CA 0.321 56.722 56.400 0.001 0.000 0.806 52 E CB -0.016 29.684 29.700 0.000 0.000 0.750 52 E HN 0.255 nan 8.360 nan 0.000 0.458 53 L N 0.770 121.993 121.223 -0.001 0.000 2.046 53 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 53 L C 2.441 179.311 176.870 0.001 0.000 1.077 53 L CA 0.929 55.768 54.840 -0.002 0.000 0.747 53 L CB -0.408 41.648 42.059 -0.006 0.000 0.896 53 L HN 0.160 nan 8.230 nan 0.000 0.432 54 I N -0.058 120.514 120.570 0.003 0.000 2.208 54 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 54 I C 2.763 178.883 176.117 0.005 0.000 1.097 54 I CA 1.897 63.201 61.300 0.006 0.000 1.363 54 I CB -0.719 37.286 38.000 0.009 0.000 1.051 54 I HN 0.457 nan 8.210 nan 0.000 0.413 55 T N -1.488 113.069 114.554 0.004 0.000 2.708 55 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 55 T C 0.861 175.562 174.700 0.002 0.000 1.037 55 T CA 0.576 62.678 62.100 0.003 0.000 1.146 55 T CB -0.685 68.184 68.868 0.003 0.000 0.865 55 T HN 0.324 nan 8.240 nan 0.000 0.435 56 E N 1.655 121.856 120.200 0.001 0.000 2.414 56 E HA 0.416 4.766 4.350 -0.000 0.000 0.263 56 E C 0.330 176.932 176.600 0.002 0.000 1.000 56 E CA -0.262 56.139 56.400 0.001 0.000 0.914 56 E CB 0.549 30.249 29.700 0.000 0.000 0.948 56 E HN 0.585 nan 8.360 nan 0.000 0.444 57 G N 2.853 111.654 108.800 0.003 0.000 2.389 57 G HA2 0.366 4.326 3.960 -0.000 0.000 0.317 57 G HA3 0.366 4.326 3.960 -0.000 0.000 0.317 57 G C -0.540 174.362 174.900 0.003 0.000 1.137 57 G CA -0.375 44.727 45.100 0.003 0.000 0.870 57 G HN 0.517 nan 8.290 nan 0.000 0.496 58 N N 0.000 118.702 118.700 0.003 0.000 1.763 58 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 58 N CA 0.000 53.051 53.050 0.002 0.000 0.885 58 N CB 0.000 38.488 38.487 0.001 0.000 1.341 58 N HN 0.000 nan 8.380 nan 0.000 0.667