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 3izr_1_w DATA FIRST_RESID 1 DATA SEQUENCE MKFIAAYLLA YLSGNASPSA EDLTSILESV GCEIDNEKME LMLSQVKGKD DATA SEQUENCE ITELLAAGR 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.689 32.600 0.148 0.000 1.302 2 K N 0.457 120.877 120.400 0.034 0.000 2.002 2 K HA -0.017 4.303 4.320 -0.000 0.000 0.209 2 K C 1.535 178.013 176.600 -0.203 0.000 1.048 2 K CA 2.107 58.307 56.287 -0.146 0.000 0.930 2 K CB -0.308 31.983 32.500 -0.350 0.000 0.714 2 K HN 0.483 nan 8.250 nan 0.000 0.438 3 F N 0.935 120.913 119.950 0.047 0.000 2.102 3 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 3 F C 2.433 178.304 175.800 0.118 0.000 1.105 3 F CA 0.639 58.695 58.000 0.094 0.000 1.239 3 F CB -0.668 38.395 39.000 0.104 0.000 0.991 3 F HN -0.058 nan 8.300 nan 0.000 0.474 4 I N 0.499 121.202 120.570 0.221 0.000 2.179 4 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 4 I C 2.372 178.375 176.117 -0.190 0.000 1.088 4 I CA 1.635 62.929 61.300 -0.010 0.000 1.357 4 I CB -0.889 37.110 38.000 -0.002 0.000 1.051 4 I HN 0.028 nan 8.210 nan 0.000 0.409 5 A N 0.418 123.184 122.820 -0.091 0.000 1.902 5 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 5 A C 2.494 180.028 177.584 -0.083 0.000 1.181 5 A CA 1.818 53.796 52.037 -0.098 0.000 0.623 5 A CB -1.351 17.613 19.000 -0.060 0.000 0.818 5 A HN 0.561 nan 8.150 nan 0.000 0.443 6 A N -0.472 122.319 122.820 -0.049 0.000 1.877 6 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 6 A C 2.182 179.812 177.584 0.077 0.000 1.186 6 A CA 1.756 53.789 52.037 -0.006 0.000 0.620 6 A CB -0.954 18.026 19.000 -0.033 0.000 0.822 6 A HN 1.078 nan 8.150 nan 0.000 0.443 7 Y N -0.763 119.571 120.300 0.057 0.000 2.314 7 Y HA 0.006 4.556 4.550 -0.000 0.000 0.293 7 Y C 1.799 177.774 175.900 0.124 0.000 1.129 7 Y CA 0.883 59.039 58.100 0.094 0.000 1.201 7 Y CB -0.500 38.024 38.460 0.106 0.000 0.999 7 Y HN 0.171 nan 8.280 nan 0.000 0.541 8 L N 0.598 121.600 121.223 -0.369 0.000 2.042 8 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 8 L C 2.229 179.107 176.870 0.012 0.000 1.076 8 L CA 1.980 56.690 54.840 -0.217 0.000 0.749 8 L CB -0.980 40.903 42.059 -0.293 0.000 0.893 8 L HN 0.543 nan 8.230 nan 0.000 0.432 9 L N 0.679 121.902 121.223 -0.000 0.000 2.046 9 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 9 L C 2.664 179.565 176.870 0.052 0.000 1.077 9 L CA 2.103 56.956 54.840 0.022 0.000 0.747 9 L CB -0.803 41.257 42.059 0.001 0.000 0.896 9 L HN 0.277 nan 8.230 nan 0.000 0.432 10 A N -1.702 121.169 122.820 0.085 0.000 1.933 10 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 10 A C 2.249 179.872 177.584 0.066 0.000 1.175 10 A CA 1.746 53.832 52.037 0.081 0.000 0.628 10 A CB -1.122 17.951 19.000 0.122 0.000 0.814 10 A HN 0.583 nan 8.150 nan 0.000 0.444 11 Y N -0.196 120.145 120.300 0.068 0.000 2.224 11 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 11 Y C 1.989 177.909 175.900 0.033 0.000 1.146 11 Y CA 1.622 59.763 58.100 0.068 0.000 1.182 11 Y CB -0.174 38.340 38.460 0.090 0.000 0.983 11 Y HN 0.242 nan 8.280 nan 0.000 0.524 12 L N -0.436 120.850 121.223 0.106 0.000 2.042 12 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 12 L C 2.698 179.559 176.870 -0.015 0.000 1.076 12 L CA 2.182 57.050 54.840 0.047 0.000 0.749 12 L CB -1.275 40.808 42.059 0.039 0.000 0.893 12 L HN 0.306 nan 8.230 nan 0.000 0.432 13 S N -1.123 114.561 115.700 -0.027 0.000 2.423 13 S HA 0.058 4.528 4.470 -0.000 0.000 0.231 13 S C 1.744 176.294 174.600 -0.084 0.000 1.014 13 S CA 0.803 58.977 58.200 -0.043 0.000 0.965 13 S CB -0.336 62.847 63.200 -0.028 0.000 0.785 13 S HN 0.579 nan 8.310 nan 0.000 0.495 14 G N 0.878 109.582 108.800 -0.160 0.000 2.179 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 14 G C -0.238 174.533 174.900 -0.213 0.000 0.990 14 G CA -0.134 44.823 45.100 -0.238 0.000 0.646 14 G HN 0.521 nan 8.290 nan 0.000 0.517 15 N N 1.262 119.879 118.700 -0.139 0.000 2.518 15 N HA 0.583 5.323 4.740 -0.000 0.000 0.266 15 N C 0.757 176.220 175.510 -0.078 0.000 1.196 15 N CA 0.654 53.656 53.050 -0.080 0.000 0.947 15 N CB 1.203 39.672 38.487 -0.031 0.000 1.098 15 N HN 0.754 nan 8.380 nan 0.000 0.450 16 A N 0.972 123.770 122.820 -0.036 0.000 2.386 16 A HA 0.325 4.645 4.320 -0.000 0.000 0.246 16 A C 0.172 177.795 177.584 0.065 0.000 1.089 16 A CA -0.396 51.647 52.037 0.010 0.000 0.790 16 A CB 0.031 19.037 19.000 0.010 0.000 1.042 16 A HN 0.653 nan 8.150 nan 0.000 0.497 17 S N 1.775 117.536 115.700 0.102 0.000 2.488 17 S HA 0.605 5.075 4.470 -0.000 0.000 0.310 17 S C -2.499 172.123 174.600 0.036 0.000 1.093 17 S CA -1.031 57.224 58.200 0.092 0.000 1.129 17 S CB 0.600 63.881 63.200 0.134 0.000 0.989 17 S HN 0.614 nan 8.310 nan 0.000 0.479 18 P HA 0.427 nan 4.420 nan 0.000 0.286 18 P C 0.966 178.286 177.300 0.032 0.000 1.292 18 P CA -0.701 62.412 63.100 0.022 0.000 0.842 18 P CB 1.667 33.378 31.700 0.019 0.000 1.207 19 S N 0.442 116.159 115.700 0.028 0.000 2.406 19 S HA -0.154 4.316 4.470 -0.000 0.000 0.211 19 S C 1.933 176.557 174.600 0.040 0.000 1.045 19 S CA 1.856 60.079 58.200 0.038 0.000 1.058 19 S CB -1.325 61.892 63.200 0.028 0.000 1.044 19 S HN 0.508 nan 8.310 nan 0.000 0.413 20 A N 0.558 123.395 122.820 0.029 0.000 1.897 20 A HA 0.021 4.341 4.320 -0.000 0.000 0.215 20 A C 2.073 179.669 177.584 0.021 0.000 1.181 20 A CA 1.946 53.998 52.037 0.024 0.000 0.620 20 A CB -1.136 17.875 19.000 0.018 0.000 0.821 20 A HN 0.696 nan 8.150 nan 0.000 0.443 21 E N -0.217 119.994 120.200 0.019 0.000 2.077 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 21 E C 0.949 177.559 176.600 0.017 0.000 0.989 21 E CA 1.940 58.349 56.400 0.015 0.000 0.800 21 E CB 0.020 29.728 29.700 0.012 0.000 0.746 21 E HN 0.576 nan 8.360 nan 0.000 0.452 22 D N -1.830 118.586 120.400 0.026 0.000 2.680 22 D HA 0.024 4.664 4.640 -0.000 0.000 0.295 22 D C 1.567 177.890 176.300 0.038 0.000 1.097 22 D CA 0.028 54.046 54.000 0.030 0.000 0.952 22 D CB -0.525 40.300 40.800 0.041 0.000 1.491 22 D HN 0.110 nan 8.370 nan 0.000 0.486 23 L N 1.061 122.317 121.223 0.055 0.000 2.017 23 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 23 L C 2.213 179.099 176.870 0.026 0.000 1.073 23 L CA 1.805 56.683 54.840 0.063 0.000 0.745 23 L CB -0.761 41.365 42.059 0.111 0.000 0.894 23 L HN 0.028 nan 8.230 nan 0.000 0.432 24 T N -2.175 112.397 114.554 0.030 0.000 2.821 24 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 24 T C 2.167 176.865 174.700 -0.004 0.000 1.046 24 T CA 1.526 63.635 62.100 0.014 0.000 1.139 24 T CB -0.285 68.599 68.868 0.026 0.000 0.871 24 T HN 0.506 nan 8.240 nan 0.000 0.454 25 S N 0.038 115.740 115.700 0.002 0.000 2.368 25 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 25 S C 1.996 176.589 174.600 -0.012 0.000 1.030 25 S CA 1.321 59.519 58.200 -0.003 0.000 0.999 25 S CB -0.461 62.740 63.200 0.003 0.000 0.844 25 S HN 0.587 nan 8.310 nan 0.000 0.459 26 I N 0.808 121.370 120.570 -0.013 0.000 2.179 26 I HA -0.171 3.998 4.170 -0.000 0.000 0.242 26 I C 2.122 178.209 176.117 -0.050 0.000 1.088 26 I CA 0.948 62.233 61.300 -0.024 0.000 1.357 26 I CB -0.357 37.633 38.000 -0.017 0.000 1.051 26 I HN 0.275 nan 8.210 nan 0.000 0.409 27 L N 0.394 121.571 121.223 -0.077 0.000 2.093 27 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 27 L C 2.432 179.258 176.870 -0.072 0.000 1.085 27 L CA 1.720 56.491 54.840 -0.114 0.000 0.755 27 L CB -0.698 41.237 42.059 -0.206 0.000 0.904 27 L HN 0.189 nan 8.230 nan 0.000 0.435 28 E N -1.207 118.967 120.200 -0.044 0.000 2.110 28 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 28 E C 2.352 178.938 176.600 -0.024 0.000 0.988 28 E CA 1.309 57.693 56.400 -0.027 0.000 0.804 28 E CB -0.182 29.509 29.700 -0.014 0.000 0.745 28 E HN 0.340 nan 8.360 nan 0.000 0.458 29 S N 0.224 115.909 115.700 -0.024 0.000 2.399 29 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 29 S C 2.050 176.635 174.600 -0.025 0.000 1.022 29 S CA 0.708 58.896 58.200 -0.021 0.000 0.983 29 S CB -0.036 63.153 63.200 -0.019 0.000 0.803 29 S HN 0.065 nan 8.310 nan 0.000 0.480 30 V N 0.578 120.471 119.914 -0.036 0.000 2.490 30 V HA 0.060 4.180 4.120 -0.000 0.000 0.250 30 V C 2.017 178.093 176.094 -0.030 0.000 1.061 30 V CA 1.301 63.578 62.300 -0.038 0.000 1.064 30 V CB -1.263 30.526 31.823 -0.057 0.000 0.670 30 V HN 0.733 nan 8.190 nan 0.000 0.461 31 G N -1.497 107.286 108.800 -0.028 0.000 2.163 31 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.213 31 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.213 31 G C 0.116 175.004 174.900 -0.020 0.000 0.991 31 G CA -0.058 45.031 45.100 -0.020 0.000 0.653 31 G HN 0.573 nan 8.290 nan 0.000 0.518 32 C N 0.637 119.918 119.300 -0.031 0.000 2.366 32 C HA 0.726 5.186 4.460 -0.000 0.000 0.345 32 C C 0.743 175.719 174.990 -0.024 0.000 1.209 32 C CA -0.577 58.424 59.018 -0.028 0.000 2.050 32 C CB 1.305 29.016 27.740 -0.048 0.000 2.359 32 C HN 0.516 nan 8.230 nan 0.000 0.527 33 E N 3.764 123.962 120.200 -0.003 0.000 2.259 33 E HA 0.318 4.668 4.350 -0.000 0.000 0.281 33 E C -0.619 175.998 176.600 0.029 0.000 1.037 33 E CA -0.209 56.199 56.400 0.013 0.000 0.854 33 E CB 0.760 30.475 29.700 0.024 0.000 1.051 33 E HN 0.711 nan 8.360 nan 0.000 0.409 34 I N 3.546 124.137 120.570 0.035 0.000 2.532 34 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 34 I C -0.128 176.086 176.117 0.163 0.000 1.014 34 I CA -0.461 60.892 61.300 0.089 0.000 1.340 34 I CB 1.034 39.066 38.000 0.054 0.000 1.422 34 I HN 0.552 nan 8.210 nan 0.000 0.528 35 D N 4.570 125.158 120.400 0.313 0.000 2.348 35 D HA 0.065 4.705 4.640 -0.000 0.000 0.253 35 D C 0.705 177.124 176.300 0.197 0.000 1.161 35 D CA 0.309 54.450 54.000 0.234 0.000 0.876 35 D CB 1.139 42.068 40.800 0.215 0.000 1.160 35 D HN 0.546 nan 8.370 nan 0.000 0.459 36 N N 2.194 120.955 118.700 0.101 0.000 2.120 36 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 36 N C 1.058 176.581 175.510 0.022 0.000 1.024 36 N CA 1.305 54.394 53.050 0.065 0.000 0.852 36 N CB 0.280 38.791 38.487 0.041 0.000 1.003 36 N HN 0.346 nan 8.380 nan 0.000 0.424 37 E N 0.300 120.496 120.200 -0.006 0.000 2.077 37 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 37 E C 1.798 178.328 176.600 -0.116 0.000 0.989 37 E CA 1.171 57.542 56.400 -0.050 0.000 0.800 37 E CB 0.033 29.704 29.700 -0.048 0.000 0.746 37 E HN 0.334 nan 8.360 nan 0.000 0.452 38 K N 0.090 120.352 120.400 -0.230 0.000 2.057 38 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 38 K C 2.165 178.576 176.600 -0.314 0.000 1.049 38 K CA 1.358 57.365 56.287 -0.467 0.000 0.931 38 K CB -0.163 31.538 32.500 -1.332 0.000 0.714 38 K HN 0.176 nan 8.250 nan 0.000 0.440 39 M N 0.979 120.546 119.600 -0.054 0.000 2.132 39 M HA -0.205 4.275 4.480 -0.000 0.000 0.263 39 M C 1.902 178.218 176.300 0.027 0.000 1.065 39 M CA 1.778 57.150 55.300 0.119 0.000 1.122 39 M CB -0.021 32.700 32.600 0.203 0.000 1.365 39 M HN 0.135 nan 8.290 nan 0.000 0.411 40 E N 0.412 120.607 120.200 -0.007 0.000 2.077 40 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 40 E C 2.148 178.720 176.600 -0.048 0.000 0.989 40 E CA 1.133 57.519 56.400 -0.023 0.000 0.800 40 E CB -0.097 29.593 29.700 -0.016 0.000 0.746 40 E HN 0.567 nan 8.360 nan 0.000 0.452 41 L N 0.294 121.474 121.223 -0.072 0.000 2.046 41 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 41 L C 2.466 179.288 176.870 -0.081 0.000 1.077 41 L CA 0.781 55.574 54.840 -0.078 0.000 0.747 41 L CB -0.136 41.872 42.059 -0.085 0.000 0.896 41 L HN 0.314 nan 8.230 nan 0.000 0.432 42 M N -0.843 118.706 119.600 -0.085 0.000 2.117 42 M HA -0.270 4.210 4.480 -0.000 0.000 0.262 42 M C 2.318 178.533 176.300 -0.141 0.000 1.065 42 M CA 1.714 56.969 55.300 -0.076 0.000 1.114 42 M CB -1.053 31.562 32.600 0.026 0.000 1.361 42 M HN 0.323 nan 8.290 nan 0.000 0.408 43 L N -0.695 120.468 121.223 -0.099 0.000 2.046 43 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 43 L C 2.700 179.515 176.870 -0.092 0.000 1.077 43 L CA 1.366 56.142 54.840 -0.106 0.000 0.747 43 L CB -0.241 41.788 42.059 -0.049 0.000 0.896 43 L HN 0.291 nan 8.230 nan 0.000 0.432 44 S N -0.844 114.815 115.700 -0.068 0.000 2.368 44 S HA -0.288 4.182 4.470 -0.000 0.000 0.225 44 S C 1.937 176.502 174.600 -0.059 0.000 1.030 44 S CA 1.703 59.871 58.200 -0.054 0.000 0.999 44 S CB -0.187 62.987 63.200 -0.043 0.000 0.844 44 S HN 0.565 nan 8.310 nan 0.000 0.459 45 Q N 0.165 119.923 119.800 -0.069 0.000 2.124 45 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 45 Q C 2.001 177.952 176.000 -0.081 0.000 0.977 45 Q CA 1.716 57.481 55.803 -0.064 0.000 0.850 45 Q CB -0.116 28.589 28.738 -0.055 0.000 0.901 45 Q HN 0.491 nan 8.270 nan 0.000 0.429 46 V N 1.521 121.351 119.914 -0.139 0.000 2.407 46 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 46 V C 1.357 177.399 176.094 -0.087 0.000 1.055 46 V CA 1.083 63.285 62.300 -0.164 0.000 1.049 46 V CB -0.538 31.111 31.823 -0.291 0.000 0.662 46 V HN 0.242 nan 8.190 nan 0.000 0.455 47 K N 1.127 121.488 120.400 -0.065 0.000 2.491 47 K HA 0.045 4.364 4.320 -0.000 0.000 0.279 47 K C 1.098 177.684 176.600 -0.023 0.000 1.026 47 K CA 1.071 57.337 56.287 -0.035 0.000 1.070 47 K CB 0.057 32.540 32.500 -0.029 0.000 0.887 47 K HN 0.584 nan 8.250 nan 0.000 0.481 48 G N 2.924 111.718 108.800 -0.009 0.000 2.143 48 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 48 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 48 G C -0.071 174.826 174.900 -0.004 0.000 0.991 48 G CA 0.847 45.945 45.100 -0.003 0.000 0.689 48 G HN 0.580 nan 8.290 nan 0.000 0.522 49 K N 0.532 120.927 120.400 -0.009 0.000 2.164 49 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 49 K C -0.965 175.632 176.600 -0.004 0.000 0.951 49 K CA -1.045 55.235 56.287 -0.013 0.000 0.844 49 K CB 1.190 33.673 32.500 -0.029 0.000 1.099 49 K HN -0.027 nan 8.250 nan 0.000 0.435 50 D N 4.282 124.680 120.400 -0.004 0.000 2.428 50 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 50 D C 0.740 177.011 176.300 -0.047 0.000 1.123 50 D CA -0.235 53.766 54.000 0.001 0.000 0.869 50 D CB 0.534 41.346 40.800 0.019 0.000 1.032 50 D HN 0.466 nan 8.370 nan 0.000 0.506 51 I N 2.073 122.561 120.570 -0.137 0.000 2.286 51 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 51 I C 2.500 178.502 176.117 -0.191 0.000 1.115 51 I CA 1.043 62.181 61.300 -0.271 0.000 1.392 51 I CB -0.402 37.125 38.000 -0.789 0.000 1.065 51 I HN 0.377 nan 8.210 nan 0.000 0.418 52 T N -0.242 114.257 114.554 -0.092 0.000 2.821 52 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 52 T C 1.819 176.517 174.700 -0.004 0.000 1.046 52 T CA 1.468 63.568 62.100 -0.000 0.000 1.139 52 T CB -0.089 68.831 68.868 0.087 0.000 0.871 52 T HN 0.417 nan 8.240 nan 0.000 0.454 53 E N 0.388 120.585 120.200 -0.005 0.000 2.072 53 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 53 E C 2.253 178.847 176.600 -0.011 0.000 0.982 53 E CA 0.737 57.135 56.400 -0.002 0.000 0.803 53 E CB -0.216 29.485 29.700 0.001 0.000 0.755 53 E HN 0.414 nan 8.360 nan 0.000 0.453 54 L N 1.226 122.435 121.223 -0.023 0.000 2.046 54 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 54 L C 2.420 179.276 176.870 -0.023 0.000 1.077 54 L CA 0.807 55.634 54.840 -0.022 0.000 0.747 54 L CB -0.090 41.955 42.059 -0.024 0.000 0.896 54 L HN 0.222 nan 8.230 nan 0.000 0.432 55 L N -0.495 120.709 121.223 -0.032 0.000 2.042 55 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 55 L C 2.658 179.521 176.870 -0.013 0.000 1.076 55 L CA 1.471 56.294 54.840 -0.027 0.000 0.749 55 L CB -0.363 41.677 42.059 -0.031 0.000 0.893 55 L HN 0.372 nan 8.230 nan 0.000 0.432 56 A N 0.105 122.921 122.820 -0.007 0.000 1.902 56 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 56 A C 1.405 178.988 177.584 -0.002 0.000 1.181 56 A CA 1.038 53.075 52.037 -0.001 0.000 0.623 56 A CB -0.860 18.142 19.000 0.004 0.000 0.818 56 A HN 0.472 nan 8.150 nan 0.000 0.443 57 A N -0.070 122.748 122.820 -0.003 0.000 2.511 57 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 57 A C 0.765 178.345 177.584 -0.006 0.000 1.069 57 A CA 0.267 52.302 52.037 -0.004 0.000 0.763 57 A CB -0.347 18.651 19.000 -0.004 0.000 1.001 57 A HN 0.941 nan 8.150 nan 0.000 0.498 58 G N 0.684 109.481 108.800 -0.006 0.000 2.412 58 G HA2 0.585 4.545 3.960 -0.000 0.000 0.318 58 G HA3 0.585 4.545 3.960 -0.000 0.000 0.318 58 G C -0.108 174.788 174.900 -0.007 0.000 1.146 58 G CA -0.579 44.516 45.100 -0.008 0.000 0.882 58 G HN 0.988 nan 8.290 nan 0.000 0.501 59 R N 0.000 120.495 120.500 -0.008 0.000 0.000 59 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 59 R CA 0.000 56.096 56.100 -0.006 0.000 0.000 59 R CB 0.000 30.297 30.300 -0.005 0.000 0.000 59 R HN 0.000 nan 8.270 nan 0.000 0.000