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_v 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 0.458 120.878 120.400 0.033 0.000 2.002 2 K HA -0.018 4.302 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 2.110 58.309 56.287 -0.146 0.000 0.930 2 K CB -0.309 31.980 32.500 -0.350 0.000 0.714 2 K HN 0.484 nan 8.250 nan 0.000 0.438 3 F N 0.934 120.912 119.950 0.047 0.000 2.102 3 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 3 F C 2.433 178.305 175.800 0.119 0.000 1.105 3 F CA 0.638 58.695 58.000 0.095 0.000 1.239 3 F CB -0.669 38.394 39.000 0.104 0.000 0.991 3 F HN -0.058 nan 8.300 nan 0.000 0.474 4 I N 0.501 121.204 120.570 0.222 0.000 2.179 4 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 4 I C 2.373 178.376 176.117 -0.190 0.000 1.088 4 I CA 1.636 62.930 61.300 -0.010 0.000 1.357 4 I CB -0.891 37.108 38.000 -0.002 0.000 1.051 4 I HN 0.029 nan 8.210 nan 0.000 0.409 5 A N 0.420 123.185 122.820 -0.091 0.000 1.902 5 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 5 A C 2.494 180.029 177.584 -0.083 0.000 1.181 5 A CA 1.824 53.802 52.037 -0.098 0.000 0.623 5 A CB -1.353 17.610 19.000 -0.060 0.000 0.818 5 A HN 0.561 nan 8.150 nan 0.000 0.443 6 A N -0.473 122.317 122.820 -0.049 0.000 1.877 6 A HA -0.087 4.233 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 1.758 53.791 52.037 -0.006 0.000 0.620 6 A CB -0.955 18.026 19.000 -0.033 0.000 0.822 6 A HN 1.079 nan 8.150 nan 0.000 0.443 7 Y N -0.764 119.570 120.300 0.057 0.000 2.314 7 Y HA 0.007 4.557 4.550 -0.000 0.000 0.293 7 Y C 1.799 177.773 175.900 0.124 0.000 1.129 7 Y CA 0.881 59.038 58.100 0.094 0.000 1.201 7 Y CB -0.500 38.024 38.460 0.107 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 -0.370 0.000 2.042 8 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 8 L C 2.228 179.106 176.870 0.012 0.000 1.076 8 L CA 1.981 56.690 54.840 -0.217 0.000 0.749 8 L CB -0.979 40.904 42.059 -0.293 0.000 0.893 8 L HN 0.543 nan 8.230 nan 0.000 0.432 9 L N 0.674 121.897 121.223 -0.000 0.000 2.046 9 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 9 L C 2.662 179.564 176.870 0.052 0.000 1.077 9 L CA 2.099 56.952 54.840 0.022 0.000 0.747 9 L CB -0.801 41.259 42.059 0.001 0.000 0.896 9 L HN 0.276 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 -0.273 4.047 4.320 -0.000 0.000 0.218 10 A C 2.248 179.872 177.584 0.066 0.000 1.175 10 A CA 1.741 53.827 52.037 0.081 0.000 0.628 10 A CB -1.120 17.953 19.000 0.122 0.000 0.814 10 A HN 0.583 nan 8.150 nan 0.000 0.444 11 Y N -0.193 120.149 120.300 0.068 0.000 2.224 11 Y HA -0.149 4.401 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 1.623 59.764 58.100 0.068 0.000 1.182 11 Y CB -0.175 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 -0.435 120.852 121.223 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 2.183 57.051 54.840 0.047 0.000 0.749 12 L CB -1.278 40.804 42.059 0.039 0.000 0.893 12 L HN 0.307 nan 8.230 nan 0.000 0.432 13 S N -1.121 114.562 115.700 -0.027 0.000 2.423 13 S HA 0.057 4.527 4.470 -0.000 0.000 0.231 13 S C 1.745 176.294 174.600 -0.083 0.000 1.014 13 S CA 0.804 58.979 58.200 -0.043 0.000 0.965 13 S CB -0.339 62.844 63.200 -0.028 0.000 0.785 13 S HN 0.580 nan 8.310 nan 0.000 0.495 14 G N 0.879 109.583 108.800 -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 -0.239 174.533 174.900 -0.213 0.000 0.990 14 G CA -0.133 44.824 45.100 -0.238 0.000 0.646 14 G HN 0.521 nan 8.290 nan 0.000 0.517 15 N N 1.262 119.878 118.700 -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 1.204 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 0.973 123.772 122.820 -0.036 0.000 2.386 16 A HA 0.326 4.646 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 0.032 19.038 19.000 0.010 0.000 1.042 16 A HN 0.654 nan 8.150 nan 0.000 0.497 17 S N 1.767 117.529 115.700 0.102 0.000 2.488 17 S HA 0.605 5.075 4.470 -0.000 0.000 0.310 17 S C -2.501 172.121 174.600 0.036 0.000 1.093 17 S CA -1.031 57.224 58.200 0.092 0.000 1.129 17 S CB 0.603 63.884 63.200 0.134 0.000 0.989 17 S HN 0.614 nan 8.310 nan 0.000 0.479 18 P HA 0.428 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 1.669 33.381 31.700 0.019 0.000 1.207 19 S N 0.445 116.162 115.700 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 1.859 60.082 58.200 0.038 0.000 1.058 19 S CB -1.324 61.893 63.200 0.028 0.000 1.044 19 S HN 0.508 nan 8.310 nan 0.000 0.413 20 A N 0.557 123.394 122.820 0.029 0.000 1.897 20 A HA 0.022 4.342 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 1.943 53.995 52.037 0.024 0.000 0.620 20 A CB -1.135 17.876 19.000 0.018 0.000 0.821 20 A HN 0.695 nan 8.150 nan 0.000 0.443 21 E N -0.214 119.997 120.200 0.019 0.000 2.077 21 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 21 E C 0.948 177.558 176.600 0.017 0.000 0.989 21 E CA 1.939 58.348 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 -1.828 118.588 120.400 0.026 0.000 2.680 22 D HA 0.024 4.664 4.640 -0.000 0.000 0.295 22 D C 1.568 177.890 176.300 0.038 0.000 1.097 22 D CA 0.027 54.046 54.000 0.030 0.000 0.952 22 D CB -0.524 40.301 40.800 0.041 0.000 1.491 22 D HN 0.110 nan 8.370 nan 0.000 0.486 23 L N 1.060 122.316 121.223 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 1.804 56.681 54.840 0.063 0.000 0.745 23 L CB -0.760 41.366 42.059 0.111 0.000 0.894 23 L HN 0.027 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 1.320 59.518 58.200 -0.003 0.000 0.999 25 S CB -0.462 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 0.809 121.371 120.570 -0.013 0.000 2.179 26 I HA -0.172 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 0.950 62.235 61.300 -0.024 0.000 1.357 26 I CB -0.358 37.632 38.000 -0.017 0.000 1.051 26 I HN 0.275 nan 8.210 nan 0.000 0.409 27 L N 0.394 121.570 121.223 -0.077 0.000 2.093 27 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 27 L C 2.432 179.259 176.870 -0.072 0.000 1.085 27 L CA 1.719 56.490 54.840 -0.114 0.000 0.755 27 L CB -0.698 41.238 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 1.310 57.694 56.400 -0.027 0.000 0.804 28 E CB -0.183 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 0.225 115.910 115.700 -0.024 0.000 2.399 29 S HA -0.120 4.349 4.470 -0.000 0.000 0.231 29 S C 2.051 176.636 174.600 -0.025 0.000 1.022 29 S CA 0.709 58.897 58.200 -0.021 0.000 0.983 29 S CB -0.037 63.152 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 0.058 4.178 4.120 -0.000 0.000 0.250 30 V C 2.018 178.094 176.094 -0.030 0.000 1.061 30 V CA 1.305 63.582 62.300 -0.038 0.000 1.064 30 V CB -1.264 30.525 31.823 -0.057 0.000 0.670 30 V HN 0.734 nan 8.190 nan 0.000 0.461 31 G N -1.503 107.280 108.800 -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 45.030 45.100 -0.020 0.000 0.653 31 G HN 0.573 nan 8.290 nan 0.000 0.518 32 C N 0.644 119.926 119.300 -0.031 0.000 2.366 32 C HA 0.725 5.185 4.460 -0.000 0.000 0.345 32 C C 0.744 175.720 174.990 -0.024 0.000 1.209 32 C CA -0.578 58.423 59.018 -0.028 0.000 2.050 32 C CB 1.300 29.011 27.740 -0.048 0.000 2.359 32 C HN 0.516 nan 8.230 nan 0.000 0.527 33 E N 3.691 123.889 120.200 -0.003 0.000 2.259 33 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 33 E C -0.673 175.944 176.600 0.029 0.000 1.037 33 E CA -0.215 56.193 56.400 0.013 0.000 0.854 33 E CB 0.747 30.462 29.700 0.024 0.000 1.051 33 E HN 0.714 nan 8.360 nan 0.000 0.409 34 I N 3.938 124.529 120.570 0.035 0.000 2.428 34 I HA 0.070 4.240 4.170 -0.000 0.000 0.289 34 I C -0.189 176.026 176.117 0.163 0.000 1.019 34 I CA -0.394 60.960 61.300 0.089 0.000 1.351 34 I CB 0.901 38.933 38.000 0.054 0.000 1.412 34 I HN 0.561 nan 8.210 nan 0.000 0.513 35 D N 6.238 126.811 120.400 0.288 0.000 2.312 35 D HA 0.005 4.645 4.640 -0.000 0.000 0.252 35 D C 0.784 177.187 176.300 0.172 0.000 1.150 35 D CA 0.123 54.238 54.000 0.192 0.000 0.870 35 D CB 0.872 41.773 40.800 0.168 0.000 1.153 35 D HN 0.537 nan 8.370 nan 0.000 0.457 36 N N 3.485 122.240 118.700 0.093 0.000 2.120 36 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 36 N C 1.286 176.811 175.510 0.024 0.000 1.024 36 N CA 1.011 54.101 53.050 0.068 0.000 0.852 36 N CB 0.103 38.615 38.487 0.041 0.000 1.003 36 N HN 0.683 nan 8.380 nan 0.000 0.424 37 E N 0.533 120.726 120.200 -0.012 0.000 2.077 37 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 37 E C 1.724 178.247 176.600 -0.129 0.000 0.989 37 E CA 1.063 57.429 56.400 -0.055 0.000 0.800 37 E CB 0.114 29.781 29.700 -0.054 0.000 0.746 37 E HN 0.335 nan 8.360 nan 0.000 0.452 38 K N 0.203 120.461 120.400 -0.237 0.000 2.057 38 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 38 K C 2.272 178.581 176.600 -0.485 0.000 1.049 38 K CA 1.554 57.493 56.287 -0.580 0.000 0.931 38 K CB -0.214 31.545 32.500 -1.235 0.000 0.714 38 K HN 0.256 nan 8.250 nan 0.000 0.440 39 M N 1.173 120.730 119.600 -0.073 0.000 2.117 39 M HA -0.217 4.263 4.480 -0.000 0.000 0.262 39 M C 2.168 178.485 176.300 0.029 0.000 1.065 39 M CA 1.719 57.104 55.300 0.142 0.000 1.114 39 M CB 0.006 32.730 32.600 0.206 0.000 1.361 39 M HN 0.112 nan 8.290 nan 0.000 0.408 40 E N 0.404 120.599 120.200 -0.009 0.000 2.077 40 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 40 E C 2.108 178.679 176.600 -0.049 0.000 0.989 40 E CA 1.334 57.720 56.400 -0.023 0.000 0.800 40 E CB -0.253 29.434 29.700 -0.021 0.000 0.746 40 E HN 0.674 nan 8.360 nan 0.000 0.452 41 L N 0.251 121.427 121.223 -0.079 0.000 2.017 41 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 41 L C 2.439 179.260 176.870 -0.082 0.000 1.073 41 L CA 1.035 55.824 54.840 -0.085 0.000 0.745 41 L CB -0.132 41.858 42.059 -0.114 0.000 0.894 41 L HN 0.308 nan 8.230 nan 0.000 0.432 42 M N -0.685 118.864 119.600 -0.085 0.000 2.117 42 M HA -0.249 4.231 4.480 -0.000 0.000 0.262 42 M C 2.314 178.529 176.300 -0.142 0.000 1.065 42 M CA 1.679 56.934 55.300 -0.076 0.000 1.114 42 M CB -1.100 31.515 32.600 0.026 0.000 1.361 42 M HN 0.373 nan 8.290 nan 0.000 0.408 43 L N -0.679 120.484 121.223 -0.099 0.000 2.046 43 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 43 L C 2.698 179.513 176.870 -0.092 0.000 1.077 43 L CA 1.352 56.129 54.840 -0.106 0.000 0.747 43 L CB -0.238 41.792 42.059 -0.049 0.000 0.896 43 L HN 0.289 nan 8.230 nan 0.000 0.432 44 S N -0.841 114.818 115.700 -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 1.705 59.873 58.200 -0.054 0.000 0.999 44 S CB -0.188 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 0.164 119.922 119.800 -0.069 0.000 2.124 45 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 45 Q C 2.001 177.953 176.000 -0.081 0.000 0.977 45 Q CA 1.718 57.483 55.803 -0.064 0.000 0.850 45 Q CB -0.117 28.588 28.738 -0.055 0.000 0.901 45 Q HN 0.491 nan 8.270 nan 0.000 0.429 46 V N 1.520 121.351 119.914 -0.139 0.000 2.407 46 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 46 V C 1.358 177.400 176.094 -0.087 0.000 1.055 46 V CA 1.084 63.285 62.300 -0.164 0.000 1.049 46 V CB -0.538 31.110 31.823 -0.290 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 0.044 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 0.058 32.541 32.500 -0.029 0.000 0.887 47 K HN 0.584 nan 8.250 nan 0.000 0.481 48 G N 2.923 111.718 108.800 -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 -0.072 174.826 174.900 -0.004 0.000 0.991 48 G CA 0.849 45.948 45.100 -0.003 0.000 0.689 48 G HN 0.580 nan 8.290 nan 0.000 0.522 49 K N 0.529 120.924 120.400 -0.009 0.000 2.164 49 K HA 0.575 4.895 4.320 -0.000 0.000 0.258 49 K C -0.965 175.633 176.600 -0.004 0.000 0.951 49 K CA -1.045 55.235 56.287 -0.013 0.000 0.844 49 K CB 1.191 33.673 32.500 -0.029 0.000 1.099 49 K HN -0.028 nan 8.250 nan 0.000 0.435 50 D N 4.287 124.685 120.400 -0.004 0.000 2.428 50 D HA 0.165 4.805 4.640 -0.000 0.000 0.221 50 D C 0.739 177.010 176.300 -0.047 0.000 1.123 50 D CA -0.234 53.767 54.000 0.002 0.000 0.869 50 D CB 0.532 41.344 40.800 0.019 0.000 1.032 50 D HN 0.466 nan 8.370 nan 0.000 0.506 51 I N 2.068 122.556 120.570 -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 1.042 62.179 61.300 -0.271 0.000 1.392 51 I CB -0.400 37.127 38.000 -0.788 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 1.469 63.569 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 0.385 120.582 120.200 -0.005 0.000 2.072 53 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 53 E C 2.253 178.846 176.600 -0.011 0.000 0.982 53 E CA 0.734 57.132 56.400 -0.002 0.000 0.803 53 E CB -0.215 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 2.419 179.276 176.870 -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 0.221 nan 8.230 nan 0.000 0.432 55 L N -0.496 120.708 121.223 -0.032 0.000 2.042 55 L HA -0.230 4.110 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 1.469 56.292 54.840 -0.027 0.000 0.749 55 L CB -0.363 41.677 42.059 -0.032 0.000 0.893 55 L HN 0.372 nan 8.230 nan 0.000 0.432 56 A N 0.107 122.922 122.820 -0.007 0.000 1.902 56 A HA -0.015 4.305 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 1.039 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 0.471 nan 8.150 nan 0.000 0.443 57 A N -0.049 122.769 122.820 -0.003 0.000 2.511 57 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 57 A C 0.751 178.331 177.584 -0.006 0.000 1.069 57 A CA 0.274 52.309 52.037 -0.004 0.000 0.763 57 A CB -0.339 18.659 19.000 -0.004 0.000 1.001 57 A HN 0.951 nan 8.150 nan 0.000 0.498 58 G N 0.947 109.744 108.800 -0.006 0.000 2.389 58 G HA2 0.556 4.516 3.960 -0.000 0.000 0.317 58 G HA3 0.556 4.516 3.960 -0.000 0.000 0.317 58 G C -0.064 174.831 174.900 -0.007 0.000 1.137 58 G CA -0.568 44.527 45.100 -0.008 0.000 0.870 58 G HN 0.946 nan 8.290 nan 0.000 0.496 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