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 2wkb_1_E DATA FIRST_RESID 1 DATA SEQUENCE PXCELITNIS IPDDKAQNTL SEIEDAISNI LGKPVAYIMS NYDYQKNLRF DATA SEQUENCE SGSNEGYCFV RLTSIGGINR SNNSLLADKI TKILSNHLSV KPRRVYIEFR DATA SEQUENCE DCSAQNFAFS GSLFGGS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.117 63.100 0.028 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 4 E N 4.464 124.571 120.200 -0.155 0.000 2.171 4 E HA 0.605 4.954 4.350 -0.001 0.000 0.271 4 E C -1.158 175.332 176.600 -0.183 0.000 0.916 4 E CA -0.928 55.389 56.400 -0.138 0.000 0.774 4 E CB 2.093 31.713 29.700 -0.133 0.000 1.128 4 E HN 0.512 nan 8.360 nan 0.000 0.403 5 L N 4.556 125.726 121.223 -0.088 0.000 2.262 5 L HA 0.440 4.780 4.340 -0.001 0.000 0.288 5 L C -1.319 175.533 176.870 -0.031 0.000 1.035 5 L CA -0.517 54.289 54.840 -0.057 0.000 0.820 5 L CB 0.545 42.640 42.059 0.061 0.000 1.204 5 L HN 0.654 nan 8.230 nan 0.000 0.424 6 I N 4.923 125.461 120.570 -0.054 0.000 2.355 6 I HA 0.487 4.656 4.170 -0.001 0.000 0.288 6 I C -0.008 176.151 176.117 0.070 0.000 0.999 6 I CA -0.145 61.161 61.300 0.009 0.000 1.163 6 I CB 1.729 39.781 38.000 0.087 0.000 1.316 6 I HN 0.642 nan 8.210 nan 0.000 0.454 7 T N 3.152 117.742 114.554 0.060 0.000 2.889 7 T HA 0.236 4.586 4.350 -0.001 0.000 0.315 7 T C 0.085 174.866 174.700 0.135 0.000 1.291 7 T CA -0.748 61.428 62.100 0.127 0.000 1.028 7 T CB 1.096 70.075 68.868 0.186 0.000 1.235 7 T HN 0.667 nan 8.240 nan 0.000 0.491 8 N N 2.842 121.644 118.700 0.169 0.000 2.336 8 N HA 0.182 4.921 4.740 -0.001 0.000 0.189 8 N C 0.204 175.926 175.510 0.353 0.000 1.113 8 N CA -0.049 53.082 53.050 0.136 0.000 0.858 8 N CB -0.306 38.246 38.487 0.108 0.000 0.970 8 N HN 0.584 nan 8.380 nan 0.000 0.471 9 I N 0.650 121.437 120.570 0.362 0.000 2.371 9 I HA 0.058 4.227 4.170 -0.001 0.000 0.290 9 I C 0.281 176.624 176.117 0.376 0.000 1.028 9 I CA -0.536 60.958 61.300 0.324 0.000 1.345 9 I CB 1.000 39.127 38.000 0.213 0.000 1.407 9 I HN 0.038 nan 8.210 nan 0.000 0.501 10 S N 8.246 124.064 115.700 0.197 0.000 2.430 10 S HA 0.616 5.085 4.470 -0.001 0.000 0.289 10 S C -0.408 174.148 174.600 -0.073 0.000 1.143 10 S CA -0.608 57.523 58.200 -0.115 0.000 1.067 10 S CB -0.057 63.035 63.200 -0.180 0.000 0.964 10 S HN 0.480 nan 8.310 nan 0.000 0.485 11 I N 2.243 122.750 120.570 -0.105 0.000 2.865 11 I HA 0.703 4.873 4.170 -0.001 0.000 0.302 11 I C -2.766 173.236 176.117 -0.192 0.000 1.140 11 I CA -2.912 58.280 61.300 -0.180 0.000 1.021 11 I CB 1.686 39.513 38.000 -0.289 0.000 1.233 11 I HN 0.329 nan 8.210 nan 0.000 0.427 12 P HA 0.234 nan 4.420 nan 0.000 0.274 12 P C -0.208 177.012 177.300 -0.132 0.000 1.246 12 P CA -0.152 62.882 63.100 -0.110 0.000 0.795 12 P CB 0.643 32.295 31.700 -0.080 0.000 1.006 13 D N 0.265 120.623 120.400 -0.071 0.000 2.126 13 D HA -0.185 4.455 4.640 -0.001 0.000 0.190 13 D C 1.204 177.453 176.300 -0.085 0.000 1.001 13 D CA 1.561 55.528 54.000 -0.055 0.000 0.841 13 D CB -0.481 40.310 40.800 -0.016 0.000 0.949 13 D HN 0.416 nan 8.370 nan 0.000 0.446 14 D N 0.226 120.581 120.400 -0.076 0.000 2.123 14 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 14 D C 1.925 178.155 176.300 -0.115 0.000 0.992 14 D CA 0.852 54.805 54.000 -0.079 0.000 0.833 14 D CB -0.195 40.570 40.800 -0.058 0.000 0.954 14 D HN 0.273 nan 8.370 nan 0.000 0.455 15 K N 0.581 120.897 120.400 -0.140 0.000 2.097 15 K HA -0.040 4.280 4.320 -0.001 0.000 0.205 15 K C 2.006 178.444 176.600 -0.271 0.000 1.050 15 K CA 1.078 57.257 56.287 -0.181 0.000 0.938 15 K CB 0.005 32.408 32.500 -0.162 0.000 0.718 15 K HN 0.017 nan 8.250 nan 0.000 0.442 16 A N 1.166 123.791 122.820 -0.324 0.000 1.883 16 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 16 A C 2.083 179.540 177.584 -0.212 0.000 1.186 16 A CA 1.402 53.200 52.037 -0.398 0.000 0.624 16 A CB -0.554 18.169 19.000 -0.461 0.000 0.822 16 A HN 0.361 nan 8.150 nan 0.000 0.444 17 Q N 0.160 119.874 119.800 -0.144 0.000 2.061 17 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 17 Q C 1.867 177.792 176.000 -0.126 0.000 0.984 17 Q CA 1.732 57.475 55.803 -0.099 0.000 0.846 17 Q CB -0.680 28.017 28.738 -0.068 0.000 0.902 17 Q HN 0.681 nan 8.270 nan 0.000 0.421 18 N N -0.043 118.560 118.700 -0.162 0.000 2.166 18 N HA -0.095 4.645 4.740 -0.001 0.000 0.186 18 N C 1.800 177.141 175.510 -0.282 0.000 1.019 18 N CA 1.561 54.495 53.050 -0.194 0.000 0.856 18 N CB -0.496 37.868 38.487 -0.205 0.000 0.993 18 N HN 0.241 nan 8.380 nan 0.000 0.426 19 T N 1.699 116.036 114.554 -0.362 0.000 2.737 19 T HA 0.038 4.388 4.350 -0.001 0.000 0.265 19 T C 2.129 176.719 174.700 -0.182 0.000 1.038 19 T CA 0.610 62.484 62.100 -0.377 0.000 1.144 19 T CB -0.216 68.452 68.868 -0.332 0.000 0.866 19 T HN 0.125 nan 8.240 nan 0.000 0.434 20 L N 0.928 122.071 121.223 -0.134 0.000 2.083 20 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 20 L C 2.857 179.689 176.870 -0.064 0.000 1.083 20 L CA 1.107 55.904 54.840 -0.072 0.000 0.752 20 L CB -0.603 41.431 42.059 -0.042 0.000 0.899 20 L HN 0.284 nan 8.230 nan 0.000 0.433 21 S N -0.296 115.358 115.700 -0.076 0.000 2.383 21 S HA -0.186 4.284 4.470 -0.001 0.000 0.227 21 S C 1.828 176.401 174.600 -0.045 0.000 1.026 21 S CA 1.276 59.442 58.200 -0.055 0.000 0.981 21 S CB -0.094 63.071 63.200 -0.058 0.000 0.818 21 S HN 0.439 nan 8.310 nan 0.000 0.472 22 E N 0.304 120.469 120.200 -0.058 0.000 2.106 22 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 22 E C 2.018 178.611 176.600 -0.011 0.000 0.984 22 E CA 1.251 57.636 56.400 -0.024 0.000 0.806 22 E CB -0.192 29.504 29.700 -0.007 0.000 0.750 22 E HN 0.579 nan 8.360 nan 0.000 0.458 23 I N 1.308 121.863 120.570 -0.025 0.000 2.202 23 I HA -0.256 3.914 4.170 -0.001 0.000 0.242 23 I C 2.175 178.285 176.117 -0.011 0.000 1.091 23 I CA 1.203 62.493 61.300 -0.017 0.000 1.368 23 I CB -0.233 37.748 38.000 -0.032 0.000 1.058 23 I HN 0.078 nan 8.210 nan 0.000 0.410 24 E N 0.812 121.002 120.200 -0.017 0.000 2.097 24 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 24 E C 1.724 178.321 176.600 -0.004 0.000 1.000 24 E CA 1.555 57.948 56.400 -0.011 0.000 0.804 24 E CB -0.140 29.550 29.700 -0.017 0.000 0.740 24 E HN 0.462 nan 8.360 nan 0.000 0.454 25 D N 0.346 120.743 120.400 -0.006 0.000 2.117 25 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 25 D C 1.934 178.238 176.300 0.006 0.000 0.987 25 D CA 1.359 55.358 54.000 -0.001 0.000 0.829 25 D CB -0.311 40.488 40.800 -0.001 0.000 0.961 25 D HN 0.183 nan 8.370 nan 0.000 0.460 26 A N 0.746 123.572 122.820 0.010 0.000 1.902 26 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 26 A C 2.405 180.002 177.584 0.022 0.000 1.181 26 A CA 0.949 52.996 52.037 0.017 0.000 0.623 26 A CB -0.718 18.295 19.000 0.021 0.000 0.818 26 A HN 0.189 nan 8.150 nan 0.000 0.443 27 I N -0.867 119.717 120.570 0.024 0.000 2.142 27 I HA -0.231 3.939 4.170 -0.001 0.000 0.240 27 I C 2.872 179.003 176.117 0.023 0.000 1.078 27 I CA 1.631 62.952 61.300 0.034 0.000 1.343 27 I CB -0.335 37.685 38.000 0.033 0.000 1.046 27 I HN 0.419 nan 8.210 nan 0.000 0.405 28 S N 1.057 116.766 115.700 0.016 0.000 2.368 28 S HA -0.244 4.225 4.470 -0.001 0.000 0.225 28 S C 1.930 176.535 174.600 0.009 0.000 1.030 28 S CA 2.186 60.393 58.200 0.012 0.000 0.999 28 S CB -0.436 62.767 63.200 0.005 0.000 0.844 28 S HN 0.489 nan 8.310 nan 0.000 0.459 29 N N 1.227 119.932 118.700 0.008 0.000 2.142 29 N HA 0.019 4.758 4.740 -0.001 0.000 0.186 29 N C 1.603 177.116 175.510 0.006 0.000 1.023 29 N CA 1.683 54.737 53.050 0.006 0.000 0.852 29 N CB -0.590 37.901 38.487 0.006 0.000 0.998 29 N HN 0.546 nan 8.380 nan 0.000 0.424 30 I N -0.217 120.359 120.570 0.009 0.000 2.252 30 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 30 I C 1.531 177.648 176.117 -0.001 0.000 1.102 30 I CA 0.591 61.894 61.300 0.005 0.000 1.385 30 I CB -0.118 37.889 38.000 0.011 0.000 1.064 30 I HN 0.109 nan 8.210 nan 0.000 0.414 31 L N 0.513 121.739 121.223 0.004 0.000 2.291 31 L HA 0.061 4.401 4.340 -0.001 0.000 0.214 31 L C 1.775 178.645 176.870 -0.001 0.000 1.120 31 L CA 1.325 56.165 54.840 0.000 0.000 0.799 31 L CB -1.253 40.811 42.059 0.008 0.000 0.925 31 L HN 0.427 nan 8.230 nan 0.000 0.446 32 G N -0.239 108.561 108.800 0.001 0.000 2.198 32 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 32 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 32 G C 0.361 175.263 174.900 0.003 0.000 1.025 32 G CA 0.704 45.804 45.100 0.001 0.000 0.769 32 G HN 0.402 nan 8.290 nan 0.000 0.507 33 K N -0.582 119.823 120.400 0.007 0.000 2.512 33 K HA 0.580 4.900 4.320 -0.001 0.000 0.263 33 K C -2.901 173.709 176.600 0.016 0.000 0.966 33 K CA -2.211 54.084 56.287 0.013 0.000 0.851 33 K CB 2.296 34.806 32.500 0.017 0.000 1.395 33 K HN -0.075 nan 8.250 nan 0.000 0.440 34 P HA 0.005 nan 4.420 nan 0.000 0.271 34 P C -0.192 177.125 177.300 0.028 0.000 1.218 34 P CA -0.518 62.591 63.100 0.015 0.000 0.780 34 P CB 0.561 32.269 31.700 0.013 0.000 0.901 35 V N -1.156 118.765 119.914 0.012 0.000 2.933 35 V HA 0.430 4.549 4.120 -0.001 0.000 0.374 35 V C 1.413 177.503 176.094 -0.006 0.000 1.321 35 V CA 0.375 62.688 62.300 0.021 0.000 1.290 35 V CB -0.596 31.234 31.823 0.011 0.000 1.346 35 V HN 0.497 nan 8.190 nan 0.000 0.560 36 A N 0.053 122.847 122.820 -0.043 0.000 1.940 36 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 36 A C 1.676 179.091 177.584 -0.283 0.000 1.176 36 A CA 1.857 53.777 52.037 -0.196 0.000 0.631 36 A CB -0.690 18.123 19.000 -0.312 0.000 0.814 36 A HN 0.689 nan 8.150 nan 0.000 0.446 37 Y N -1.009 119.288 120.300 -0.005 0.000 2.470 37 Y HA 0.386 4.936 4.550 0.000 0.000 0.284 37 Y C 0.710 176.609 175.900 -0.002 0.000 1.188 37 Y CA -0.505 57.593 58.100 -0.004 0.000 1.269 37 Y CB -0.054 38.402 38.460 -0.006 0.000 1.094 37 Y HN 0.243 nan 8.280 nan 0.000 0.518 38 I N 1.316 121.935 120.570 0.081 0.000 2.529 38 I HA 0.105 4.275 4.170 -0.001 0.000 0.284 38 I C -0.238 175.900 176.117 0.035 0.000 1.082 38 I CA -0.208 61.127 61.300 0.059 0.000 1.406 38 I CB 0.671 38.692 38.000 0.034 0.000 1.405 38 I HN 0.038 nan 8.210 nan 0.000 0.548 39 M N 6.887 126.507 119.600 0.033 0.000 2.264 39 M HA 0.302 4.782 4.480 -0.001 0.000 0.352 39 M C -0.145 176.157 176.300 0.003 0.000 1.173 39 M CA -0.278 55.033 55.300 0.019 0.000 1.075 39 M CB 1.604 34.217 32.600 0.023 0.000 1.621 39 M HN 0.634 nan 8.290 nan 0.000 0.457 40 S N 2.086 117.786 115.700 0.000 0.000 2.632 40 S HA 0.831 5.300 4.470 -0.001 0.000 0.289 40 S C -1.196 173.407 174.600 0.006 0.000 1.115 40 S CA -0.858 57.338 58.200 -0.007 0.000 0.889 40 S CB 2.412 65.604 63.200 -0.014 0.000 1.116 40 S HN 0.751 nan 8.310 nan 0.000 0.486 41 N N -0.539 118.167 118.700 0.010 0.000 2.598 41 N HA 0.385 5.124 4.740 -0.001 0.000 0.263 41 N C -2.411 173.149 175.510 0.084 0.000 1.254 41 N CA -0.546 52.527 53.050 0.038 0.000 0.863 41 N CB 1.605 40.097 38.487 0.009 0.000 1.586 41 N HN 0.798 nan 8.380 nan 0.000 0.491 42 Y N 1.718 122.010 120.300 -0.014 0.000 2.402 42 Y HA 0.470 5.019 4.550 -0.001 0.000 0.332 42 Y C -1.170 174.755 175.900 0.041 0.000 0.960 42 Y CA -0.867 57.234 58.100 0.003 0.000 1.228 42 Y CB 0.821 39.279 38.460 -0.003 0.000 1.120 42 Y HN 0.423 nan 8.280 nan 0.000 0.491 43 D N 5.712 125.914 120.400 -0.330 0.000 2.454 43 D HA 0.070 4.710 4.640 -0.001 0.000 0.225 43 D C -1.411 174.669 176.300 -0.367 0.000 1.081 43 D CA -0.332 53.494 54.000 -0.290 0.000 0.864 43 D CB 0.020 40.747 40.800 -0.122 0.000 1.040 43 D HN 0.566 nan 8.370 nan 0.000 0.517 44 Y N 3.878 123.807 120.300 -0.617 0.000 2.584 44 Y HA 0.230 4.779 4.550 -0.000 0.000 0.351 44 Y C -0.578 175.223 175.900 -0.166 0.000 1.030 44 Y CA -0.008 57.833 58.100 -0.431 0.000 1.332 44 Y CB 0.378 38.628 38.460 -0.350 0.000 1.148 44 Y HN 0.218 nan 8.280 nan 0.000 0.528 45 Q N 7.095 126.579 119.800 -0.527 0.000 2.523 45 Q HA 0.117 4.456 4.340 -0.001 0.000 0.251 45 Q C 0.729 176.425 176.000 -0.507 0.000 1.033 45 Q CA -0.386 55.165 55.803 -0.420 0.000 0.746 45 Q CB 1.356 30.000 28.738 -0.156 0.000 1.189 45 Q HN 0.899 nan 8.270 nan 0.000 0.508 46 K N 0.054 120.013 120.400 -0.734 0.000 2.211 46 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 46 K C 0.710 177.204 176.600 -0.177 0.000 1.050 46 K CA 0.890 56.866 56.287 -0.519 0.000 0.945 46 K CB 0.399 32.674 32.500 -0.376 0.000 0.732 46 K HN 0.102 nan 8.250 nan 0.000 0.451 47 N N 1.043 119.656 118.700 -0.146 0.000 2.398 47 N HA 0.021 4.761 4.740 -0.001 0.000 0.188 47 N C -0.196 175.290 175.510 -0.040 0.000 1.122 47 N CA -0.093 52.916 53.050 -0.068 0.000 0.866 47 N CB 0.053 38.504 38.487 -0.060 0.000 0.970 47 N HN 0.155 nan 8.380 nan 0.000 0.462 48 L N 1.883 123.089 121.223 -0.029 0.000 2.540 48 L HA 0.028 4.367 4.340 -0.001 0.000 0.276 48 L C 0.120 177.005 176.870 0.025 0.000 1.212 48 L CA 0.577 55.434 54.840 0.028 0.000 0.893 48 L CB 0.193 42.320 42.059 0.114 0.000 1.138 48 L HN -0.038 nan 8.230 nan 0.000 0.491 49 R N 4.563 125.044 120.500 -0.031 0.000 2.740 49 R HA 0.602 4.942 4.340 -0.001 0.000 0.282 49 R C -1.533 174.644 176.300 -0.205 0.000 0.969 49 R CA -0.674 55.370 56.100 -0.092 0.000 0.918 49 R CB 1.966 32.211 30.300 -0.092 0.000 1.175 49 R HN 0.556 nan 8.270 nan 0.000 0.464 50 F N 0.579 120.234 119.950 -0.491 0.000 2.561 50 F HA 0.232 4.759 4.527 -0.000 0.000 0.313 50 F C -0.010 175.573 175.800 -0.360 0.000 1.126 50 F CA -0.645 56.958 58.000 -0.663 0.000 0.918 50 F CB 2.058 40.204 39.000 -1.423 0.000 1.199 50 F HN 0.631 nan 8.300 nan 0.000 0.444 51 S N 3.958 119.023 115.700 -1.058 0.000 3.581 51 S HA -0.123 4.347 4.470 -0.001 0.000 0.354 51 S C 1.016 175.383 174.600 -0.389 0.000 1.059 51 S CA 1.512 59.259 58.200 -0.755 0.000 1.060 51 S CB -1.701 61.010 63.200 -0.815 0.000 0.908 51 S HN 2.389 nan 8.310 nan 0.000 0.475 52 G N -0.582 108.043 108.800 -0.292 0.000 2.153 52 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.252 52 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.252 52 G C -0.090 174.729 174.900 -0.136 0.000 0.994 52 G CA 0.770 45.761 45.100 -0.181 0.000 0.698 52 G HN 1.591 nan 8.290 nan 0.000 0.521 53 S N -0.987 114.630 115.700 -0.140 0.000 2.538 53 S HA 0.589 5.059 4.470 -0.001 0.000 0.288 53 S C 0.458 175.033 174.600 -0.042 0.000 1.108 53 S CA -0.013 58.142 58.200 -0.074 0.000 0.971 53 S CB 1.461 64.627 63.200 -0.057 0.000 1.041 53 S HN 0.373 nan 8.310 nan 0.000 0.483 54 N N 2.827 121.521 118.700 -0.010 0.000 2.313 54 N HA 0.091 4.831 4.740 -0.001 0.000 0.207 54 N C 0.299 175.846 175.510 0.061 0.000 1.141 54 N CA -0.091 52.971 53.050 0.021 0.000 0.830 54 N CB 0.139 38.633 38.487 0.011 0.000 1.008 54 N HN 0.776 nan 8.380 nan 0.000 0.481 55 E N -0.621 119.620 120.200 0.068 0.000 2.408 55 E HA 0.171 4.521 4.350 -0.001 0.000 0.259 55 E C 0.191 176.887 176.600 0.160 0.000 1.110 55 E CA -0.360 56.100 56.400 0.099 0.000 0.929 55 E CB 0.354 30.108 29.700 0.090 0.000 0.971 55 E HN 0.341 nan 8.360 nan 0.000 0.438 56 G N 2.106 111.000 108.800 0.157 0.000 2.109 56 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.249 56 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.249 56 G C -1.130 173.927 174.900 0.262 0.000 1.126 56 G CA 0.539 45.750 45.100 0.185 0.000 0.923 56 G HN 0.432 nan 8.290 nan 0.000 0.439 57 Y N 1.698 122.062 120.300 0.108 0.000 2.519 57 Y HA 0.502 5.051 4.550 -0.000 0.000 0.336 57 Y C -0.756 175.202 175.900 0.097 0.000 1.089 57 Y CA -1.553 56.604 58.100 0.094 0.000 1.025 57 Y CB 1.342 39.868 38.460 0.109 0.000 1.318 57 Y HN 0.644 nan 8.280 nan 0.000 0.452 58 C N 6.229 125.152 119.300 -0.629 0.000 2.408 58 C HA 0.605 5.064 4.460 -0.001 0.000 0.321 58 C C -1.213 173.386 174.990 -0.650 0.000 1.245 58 C CA -0.841 57.904 59.018 -0.456 0.000 1.523 58 C CB 0.298 27.930 27.740 -0.180 0.000 2.178 58 C HN 0.662 nan 8.230 nan 0.000 0.488 59 F N 3.743 123.393 119.950 -0.498 0.000 2.427 59 F HA 0.723 5.250 4.527 -0.000 0.000 0.348 59 F C -0.708 174.993 175.800 -0.165 0.000 1.125 59 F CA -1.167 56.670 58.000 -0.271 0.000 0.989 59 F CB 1.044 40.029 39.000 -0.025 0.000 1.165 59 F HN 0.371 nan 8.300 nan 0.000 0.442 60 V N 7.404 127.082 119.914 -0.393 0.000 2.384 60 V HA 0.516 4.636 4.120 -0.001 0.000 0.287 60 V C -0.331 175.295 176.094 -0.780 0.000 1.020 60 V CA -0.778 61.210 62.300 -0.519 0.000 0.850 60 V CB 1.544 33.165 31.823 -0.336 0.000 0.987 60 V HN 0.737 nan 8.190 nan 0.000 0.436 61 R N 4.430 124.466 120.500 -0.772 0.000 2.437 61 R HA 0.735 5.075 4.340 -0.001 0.000 0.310 61 R C -1.791 174.273 176.300 -0.394 0.000 0.955 61 R CA -0.646 55.063 56.100 -0.652 0.000 0.851 61 R CB 1.248 31.155 30.300 -0.655 0.000 1.161 61 R HN 0.631 nan 8.270 nan 0.000 0.446 62 L N 3.195 124.202 121.223 -0.360 0.000 2.333 62 L HA 0.477 4.817 4.340 -0.001 0.000 0.280 62 L C -0.520 176.304 176.870 -0.076 0.000 1.004 62 L CA -0.291 54.423 54.840 -0.210 0.000 0.820 62 L CB 2.365 44.288 42.059 -0.228 0.000 1.247 62 L HN 0.613 nan 8.230 nan 0.000 0.416 63 T N 0.936 115.468 114.554 -0.036 0.000 2.840 63 T HA 0.353 4.703 4.350 -0.001 0.000 0.287 63 T C 0.207 174.917 174.700 0.016 0.000 0.991 63 T CA -0.620 61.479 62.100 -0.002 0.000 0.964 63 T CB 1.320 70.180 68.868 -0.014 0.000 0.954 63 T HN 0.566 nan 8.240 nan 0.000 0.438 64 S N 1.853 117.570 115.700 0.029 0.000 3.698 64 S HA -0.134 4.336 4.470 -0.001 0.000 0.338 64 S C 0.228 174.840 174.600 0.021 0.000 1.089 64 S CA 0.118 58.329 58.200 0.018 0.000 0.991 64 S CB -1.505 61.698 63.200 0.006 0.000 0.909 64 S HN 0.708 nan 8.310 nan 0.000 0.485 65 I N 2.066 122.659 120.570 0.039 0.000 2.297 65 I HA 0.363 4.532 4.170 -0.001 0.000 0.291 65 I C 1.212 177.347 176.117 0.029 0.000 1.033 65 I CA -0.279 61.045 61.300 0.041 0.000 1.253 65 I CB 1.030 39.067 38.000 0.061 0.000 1.396 65 I HN 0.342 nan 8.210 nan 0.000 0.476 66 G N 3.683 112.491 108.800 0.014 0.000 2.380 66 G HA2 0.372 4.332 3.960 -0.001 0.000 0.242 66 G HA3 0.372 4.332 3.960 -0.001 0.000 0.242 66 G C 0.967 175.868 174.900 0.001 0.000 1.298 66 G CA 0.514 45.614 45.100 -0.000 0.000 0.878 66 G HN 1.074 nan 8.290 nan 0.000 0.542 67 G N 1.305 110.098 108.800 -0.012 0.000 2.213 67 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.236 67 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.236 67 G C 0.483 175.364 174.900 -0.031 0.000 0.991 67 G CA 0.174 45.263 45.100 -0.018 0.000 0.629 67 G HN 0.799 nan 8.290 nan 0.000 0.517 68 I N 2.252 122.804 120.570 -0.030 0.000 2.441 68 I HA 0.430 4.600 4.170 -0.001 0.000 0.287 68 I C 0.470 176.516 176.117 -0.120 0.000 1.049 68 I CA -0.092 61.162 61.300 -0.077 0.000 1.381 68 I CB 0.906 38.879 38.000 -0.045 0.000 1.409 68 I HN 0.557 nan 8.210 nan 0.000 0.523 69 N N 4.087 122.686 118.700 -0.169 0.000 3.344 69 N HA 0.347 5.086 4.740 -0.001 0.000 0.296 69 N C 0.057 175.456 175.510 -0.185 0.000 1.571 69 N CA -1.020 51.942 53.050 -0.147 0.000 0.844 69 N CB 0.607 39.041 38.487 -0.088 0.000 1.718 69 N HN 0.226 nan 8.380 nan 0.000 0.589 70 R N -0.557 119.863 120.500 -0.133 0.000 2.170 70 R HA -0.111 4.229 4.340 -0.001 0.000 0.242 70 R C 1.225 177.461 176.300 -0.107 0.000 1.145 70 R CA 1.820 57.849 56.100 -0.119 0.000 0.984 70 R CB -0.460 29.796 30.300 -0.073 0.000 0.869 70 R HN 0.752 nan 8.270 nan 0.000 0.455 71 S N 0.733 116.377 115.700 -0.094 0.000 2.528 71 S HA -0.027 4.443 4.470 -0.001 0.000 0.219 71 S C 1.086 175.638 174.600 -0.080 0.000 0.985 71 S CA 0.804 58.961 58.200 -0.072 0.000 0.914 71 S CB 0.080 63.248 63.200 -0.054 0.000 0.776 71 S HN 0.469 nan 8.310 nan 0.000 0.526 72 N N 0.819 119.450 118.700 -0.115 0.000 2.082 72 N HA 0.044 4.784 4.740 -0.001 0.000 0.228 72 N C 0.664 176.070 175.510 -0.174 0.000 1.341 72 N CA 0.410 53.395 53.050 -0.109 0.000 0.873 72 N CB -0.851 37.586 38.487 -0.082 0.000 1.137 72 N HN 0.410 nan 8.380 nan 0.000 0.505 73 N N 0.198 118.716 118.700 -0.304 0.000 2.270 73 N HA -0.022 4.718 4.740 -0.001 0.000 0.181 73 N C 1.416 176.749 175.510 -0.293 0.000 1.016 73 N CA 1.331 54.024 53.050 -0.595 0.000 0.870 73 N CB -0.605 37.178 38.487 -1.172 0.000 0.979 73 N HN 0.198 nan 8.380 nan 0.000 0.431 74 S N 0.337 115.950 115.700 -0.145 0.000 2.368 74 S HA 0.075 4.544 4.470 -0.001 0.000 0.224 74 S C 1.759 176.365 174.600 0.010 0.000 1.029 74 S CA 0.445 58.630 58.200 -0.025 0.000 0.988 74 S CB -0.276 62.910 63.200 -0.023 0.000 0.838 74 S HN 0.241 nan 8.310 nan 0.000 0.462 75 L N 1.126 122.341 121.223 -0.015 0.000 2.012 75 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 75 L C 2.533 179.423 176.870 0.033 0.000 1.073 75 L CA 1.397 56.239 54.840 0.004 0.000 0.748 75 L CB -1.795 40.256 42.059 -0.013 0.000 0.891 75 L HN 0.393 nan 8.230 nan 0.000 0.431 76 L N 0.659 121.912 121.223 0.049 0.000 2.046 76 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 76 L C 2.665 179.634 176.870 0.165 0.000 1.077 76 L CA 1.977 56.888 54.840 0.117 0.000 0.747 76 L CB -0.884 41.283 42.059 0.181 0.000 0.896 76 L HN 0.172 nan 8.230 nan 0.000 0.432 77 A N -0.988 121.973 122.820 0.234 0.000 1.933 77 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 77 A C 2.126 179.757 177.584 0.078 0.000 1.175 77 A CA 1.698 53.842 52.037 0.177 0.000 0.628 77 A CB -0.839 18.307 19.000 0.243 0.000 0.814 77 A HN 0.562 nan 8.150 nan 0.000 0.444 78 D N -0.144 120.296 120.400 0.066 0.000 2.097 78 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 78 D C 1.914 178.233 176.300 0.033 0.000 0.989 78 D CA 1.676 55.700 54.000 0.041 0.000 0.827 78 D CB -0.114 40.706 40.800 0.033 0.000 0.966 78 D HN 0.316 nan 8.370 nan 0.000 0.456 79 K N 0.418 120.840 120.400 0.036 0.000 2.057 79 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 79 K C 2.323 178.938 176.600 0.025 0.000 1.049 79 K CA 0.940 57.244 56.287 0.029 0.000 0.931 79 K CB -0.552 31.966 32.500 0.030 0.000 0.714 79 K HN 0.226 nan 8.250 nan 0.000 0.440 80 I N 0.351 120.935 120.570 0.024 0.000 2.226 80 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 80 I C 1.873 177.989 176.117 -0.000 0.000 1.100 80 I CA 1.597 62.899 61.300 0.003 0.000 1.374 80 I CB -0.494 37.489 38.000 -0.028 0.000 1.057 80 I HN 0.229 nan 8.210 nan 0.000 0.413 81 T N 0.931 115.486 114.554 0.002 0.000 2.684 81 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 81 T C 1.937 176.642 174.700 0.009 0.000 1.036 81 T CA 1.159 63.261 62.100 0.003 0.000 1.148 81 T CB -0.116 68.760 68.868 0.013 0.000 0.863 81 T HN 0.222 nan 8.240 nan 0.000 0.436 82 K N 0.972 121.380 120.400 0.012 0.000 2.026 82 K HA 0.040 4.360 4.320 -0.001 0.000 0.208 82 K C 2.280 178.883 176.600 0.005 0.000 1.048 82 K CA 1.045 57.335 56.287 0.006 0.000 0.929 82 K CB -0.757 31.746 32.500 0.005 0.000 0.713 82 K HN 0.395 nan 8.250 nan 0.000 0.439 83 I N 1.251 121.838 120.570 0.029 0.000 2.163 83 I HA -0.300 3.870 4.170 -0.001 0.000 0.243 83 I C 2.359 178.536 176.117 0.101 0.000 1.085 83 I CA 1.269 62.618 61.300 0.081 0.000 1.347 83 I CB -0.313 37.747 38.000 0.100 0.000 1.044 83 I HN 0.040 nan 8.210 nan 0.000 0.408 84 L N 0.103 121.359 121.223 0.055 0.000 2.109 84 L HA -0.142 4.198 4.340 -0.001 0.000 0.207 84 L C 2.781 179.672 176.870 0.035 0.000 1.086 84 L CA 1.436 56.307 54.840 0.052 0.000 0.760 84 L CB -0.662 41.406 42.059 0.014 0.000 0.910 84 L HN 0.347 nan 8.230 nan 0.000 0.437 85 S N -0.301 115.407 115.700 0.014 0.000 2.402 85 S HA -0.187 4.283 4.470 -0.001 0.000 0.229 85 S C 1.747 176.335 174.600 -0.019 0.000 1.021 85 S CA 1.338 59.542 58.200 0.006 0.000 0.974 85 S CB -0.515 62.690 63.200 0.007 0.000 0.800 85 S HN 0.433 nan 8.310 nan 0.000 0.484 86 N N 1.956 120.622 118.700 -0.057 0.000 2.051 86 N HA -0.164 4.576 4.740 -0.001 0.000 0.192 86 N C 1.835 177.237 175.510 -0.180 0.000 1.049 86 N CA 2.059 55.017 53.050 -0.154 0.000 0.845 86 N CB -0.692 37.646 38.487 -0.250 0.000 1.031 86 N HN 0.533 nan 8.380 nan 0.000 0.425 87 H N -1.091 117.966 119.070 -0.023 0.000 2.428 87 H HA 0.080 4.635 4.556 -0.000 0.000 0.296 87 H C 0.916 176.224 175.328 -0.034 0.000 1.062 87 H CA 0.886 56.913 56.048 -0.035 0.000 1.350 87 H CB 0.322 30.053 29.762 -0.051 0.000 1.403 87 H HN 0.207 nan 8.280 nan 0.000 0.533 88 L N 0.098 121.371 121.223 0.084 0.000 2.693 88 L HA 0.114 4.453 4.340 -0.001 0.000 0.235 88 L C 0.887 177.783 176.870 0.044 0.000 1.127 88 L CA 0.241 55.114 54.840 0.055 0.000 0.914 88 L CB 0.263 42.356 42.059 0.057 0.000 1.193 88 L HN -0.029 nan 8.230 nan 0.000 0.502 89 S N -0.991 114.726 115.700 0.030 0.000 3.477 89 S HA -0.187 4.282 4.470 -0.001 0.000 0.357 89 S C 0.458 175.083 174.600 0.040 0.000 1.083 89 S CA 0.775 58.990 58.200 0.025 0.000 1.042 89 S CB -2.228 60.986 63.200 0.022 0.000 0.911 89 S HN 0.253 nan 8.310 nan 0.000 0.490 90 V N 1.187 121.129 119.914 0.045 0.000 2.775 90 V HA 0.236 4.355 4.120 -0.001 0.000 0.299 90 V C 0.724 176.850 176.094 0.053 0.000 1.062 90 V CA -0.311 62.023 62.300 0.058 0.000 1.063 90 V CB 0.949 32.802 31.823 0.049 0.000 0.994 90 V HN 0.424 nan 8.190 nan 0.000 0.483 91 K N 7.228 127.671 120.400 0.071 0.000 2.451 91 K HA 0.159 4.479 4.320 -0.001 0.000 0.280 91 K C -1.722 174.920 176.600 0.070 0.000 1.020 91 K CA -0.931 55.399 56.287 0.071 0.000 1.008 91 K CB 0.597 33.153 32.500 0.093 0.000 0.917 91 K HN 0.516 nan 8.250 nan 0.000 0.478 92 P HA -0.256 nan 4.420 nan 0.000 0.217 92 P C 0.769 178.117 177.300 0.080 0.000 1.151 92 P CA 1.449 64.581 63.100 0.054 0.000 0.849 92 P CB 0.066 31.794 31.700 0.047 0.000 0.787 93 R N -0.242 120.320 120.500 0.104 0.000 2.293 93 R HA -0.024 4.315 4.340 -0.001 0.000 0.219 93 R C 1.205 177.629 176.300 0.207 0.000 1.091 93 R CA 1.032 57.220 56.100 0.147 0.000 1.004 93 R CB -0.505 29.884 30.300 0.148 0.000 0.865 93 R HN 0.146 nan 8.270 nan 0.000 0.469 94 R N 1.068 121.681 120.500 0.188 0.000 2.700 94 R HA 0.279 4.619 4.340 -0.001 0.000 0.377 94 R C -1.084 175.243 176.300 0.045 0.000 1.130 94 R CA -0.253 56.012 56.100 0.276 0.000 1.055 94 R CB 1.590 32.111 30.300 0.369 0.000 1.387 94 R HN -0.033 nan 8.270 nan 0.000 0.580 95 V N 1.190 121.097 119.914 -0.012 0.000 2.459 95 V HA 0.322 4.441 4.120 -0.001 0.000 0.295 95 V C -1.050 175.033 176.094 -0.018 0.000 1.029 95 V CA -0.911 61.328 62.300 -0.102 0.000 0.874 95 V CB 1.576 33.373 31.823 -0.043 0.000 0.985 95 V HN 0.161 nan 8.190 nan 0.000 0.438 96 Y N 5.569 125.735 120.300 -0.223 0.000 2.373 96 Y HA 0.730 5.280 4.550 -0.001 0.000 0.336 96 Y C -0.881 175.034 175.900 0.024 0.000 0.979 96 Y CA -1.036 57.016 58.100 -0.080 0.000 1.080 96 Y CB 1.645 40.037 38.460 -0.113 0.000 1.190 96 Y HN 0.563 nan 8.280 nan 0.000 0.446 97 I N 5.852 126.188 120.570 -0.390 0.000 2.436 97 I HA 0.386 4.556 4.170 -0.001 0.000 0.289 97 I C -0.893 174.881 176.117 -0.571 0.000 1.010 97 I CA -0.694 60.349 61.300 -0.429 0.000 1.098 97 I CB 2.006 39.806 38.000 -0.333 0.000 1.266 97 I HN 0.618 nan 8.210 nan 0.000 0.434 98 E N 6.198 126.080 120.200 -0.530 0.000 2.222 98 E HA 0.538 4.888 4.350 -0.001 0.000 0.267 98 E C -1.791 174.557 176.600 -0.421 0.000 0.884 98 E CA -0.608 55.590 56.400 -0.337 0.000 0.764 98 E CB 1.662 31.350 29.700 -0.021 0.000 1.169 98 E HN 0.355 nan 8.360 nan 0.000 0.413 99 F N 3.153 123.058 119.950 -0.075 0.000 2.449 99 F HA 0.496 5.022 4.527 -0.001 0.000 0.342 99 F C 0.057 175.842 175.800 -0.025 0.000 1.127 99 F CA -0.785 57.181 58.000 -0.056 0.000 0.975 99 F CB 1.591 40.561 39.000 -0.050 0.000 1.146 99 F HN 0.228 nan 8.300 nan 0.000 0.444 100 R N 1.831 122.408 120.500 0.129 0.000 2.534 100 R HA 0.349 4.689 4.340 -0.001 0.000 0.301 100 R C -1.564 174.779 176.300 0.072 0.000 0.961 100 R CA -0.921 55.231 56.100 0.088 0.000 0.871 100 R CB 2.350 32.685 30.300 0.058 0.000 1.170 100 R HN 0.481 nan 8.270 nan 0.000 0.446 101 D N 2.578 123.011 120.400 0.054 0.000 2.381 101 D HA 0.201 4.841 4.640 -0.001 0.000 0.235 101 D C -0.205 176.104 176.300 0.015 0.000 1.068 101 D CA -0.446 53.572 54.000 0.031 0.000 0.832 101 D CB 1.456 42.269 40.800 0.021 0.000 1.101 101 D HN 0.613 nan 8.370 nan 0.000 0.515 102 C N 2.194 121.499 119.300 0.008 0.000 3.125 102 C HA 0.129 4.589 4.460 -0.001 0.000 0.284 102 C C 2.211 177.189 174.990 -0.021 0.000 1.386 102 C CA -0.363 58.653 59.018 -0.003 0.000 1.763 102 C CB -1.063 26.679 27.740 0.004 0.000 2.377 102 C HN 0.572 nan 8.230 nan 0.000 0.620 103 S N 2.027 117.714 115.700 -0.023 0.000 2.440 103 S HA -0.169 4.301 4.470 -0.001 0.000 0.240 103 S C 1.864 176.427 174.600 -0.062 0.000 1.014 103 S CA 1.714 59.891 58.200 -0.039 0.000 0.980 103 S CB -0.093 63.086 63.200 -0.035 0.000 0.775 103 S HN 0.838 nan 8.310 nan 0.000 0.499 104 A N -0.128 122.654 122.820 -0.062 0.000 2.390 104 A HA 0.256 4.576 4.320 -0.001 0.000 0.232 104 A C 1.862 179.384 177.584 -0.105 0.000 1.233 104 A CA -0.218 51.768 52.037 -0.084 0.000 0.907 104 A CB -0.066 18.893 19.000 -0.069 0.000 0.967 104 A HN 0.337 nan 8.150 nan 0.000 0.512 105 Q N 0.523 120.273 119.800 -0.084 0.000 2.079 105 Q HA -0.127 4.213 4.340 -0.001 0.000 0.200 105 Q C -0.440 175.481 176.000 -0.132 0.000 0.974 105 Q CA 1.418 57.169 55.803 -0.086 0.000 0.840 105 Q CB -0.020 28.694 28.738 -0.042 0.000 0.898 105 Q HN 0.883 nan 8.270 nan 0.000 0.430 106 N N -1.816 116.807 118.700 -0.127 0.000 2.262 106 N HA 0.292 5.031 4.740 -0.001 0.000 0.295 106 N C -1.284 174.151 175.510 -0.125 0.000 1.161 106 N CA -0.641 52.342 53.050 -0.113 0.000 0.767 106 N CB 0.358 38.848 38.487 0.005 0.000 1.499 106 N HN -0.154 nan 8.380 nan 0.000 0.476 107 F N 0.116 120.042 119.950 -0.041 0.000 2.459 107 F HA 0.590 5.117 4.527 -0.001 0.000 0.346 107 F C 0.970 176.670 175.800 -0.167 0.000 1.128 107 F CA -0.314 57.610 58.000 -0.126 0.000 1.268 107 F CB 0.683 39.654 39.000 -0.049 0.000 1.161 107 F HN 0.683 nan 8.300 nan 0.000 0.583 108 A N 2.751 125.450 122.820 -0.201 0.000 2.520 108 A HA 0.811 5.131 4.320 -0.001 0.000 0.298 108 A C -1.732 175.579 177.584 -0.455 0.000 1.051 108 A CA -0.595 51.344 52.037 -0.163 0.000 0.690 108 A CB 0.867 19.820 19.000 -0.079 0.000 1.281 108 A HN 0.571 nan 8.150 nan 0.000 0.402 109 F N 0.835 120.857 119.950 0.119 0.000 2.556 109 F HA 0.586 5.112 4.527 -0.001 0.000 0.314 109 F C 0.781 176.641 175.800 0.100 0.000 1.106 109 F CA -0.480 57.593 58.000 0.123 0.000 0.911 109 F CB 2.538 41.697 39.000 0.265 0.000 1.190 109 F HN 0.509 nan 8.300 nan 0.000 0.448 110 S N 1.419 117.228 115.700 0.182 0.000 2.528 110 S HA 0.324 4.794 4.470 -0.001 0.000 0.277 110 S C 1.352 176.015 174.600 0.105 0.000 1.297 110 S CA 0.002 58.275 58.200 0.122 0.000 1.052 110 S CB 1.022 64.256 63.200 0.056 0.000 0.917 110 S HN 0.911 nan 8.310 nan 0.000 0.492 111 G N 3.047 111.957 108.800 0.182 0.000 2.462 111 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 111 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 111 G C 1.633 176.585 174.900 0.086 0.000 1.121 111 G CA 1.024 46.271 45.100 0.244 0.000 0.758 111 G HN 1.048 nan 8.290 nan 0.000 0.559 112 S N 0.445 116.150 115.700 0.007 0.000 2.440 112 S HA -0.024 4.445 4.470 -0.001 0.000 0.238 112 S C 2.215 176.729 174.600 -0.145 0.000 1.010 112 S CA 0.931 59.109 58.200 -0.036 0.000 0.972 112 S CB -0.347 62.846 63.200 -0.013 0.000 0.774 112 S HN 0.330 nan 8.310 nan 0.000 0.501 113 L N -0.971 120.033 121.223 -0.366 0.000 2.187 113 L HA -0.038 4.301 4.340 -0.001 0.000 0.213 113 L C 1.835 178.379 176.870 -0.543 0.000 1.100 113 L CA 1.317 55.784 54.840 -0.621 0.000 0.765 113 L CB -0.410 40.940 42.059 -1.181 0.000 0.904 113 L HN 0.341 nan 8.230 nan 0.000 0.437 114 F N -2.148 117.816 119.950 0.024 0.000 2.592 114 F HA 0.279 4.805 4.527 -0.001 0.000 0.280 114 F C 1.846 177.647 175.800 0.002 0.000 1.083 114 F CA 0.290 58.291 58.000 0.002 0.000 1.365 114 F CB -0.786 38.203 39.000 -0.017 0.000 1.100 114 F HN -0.133 nan 8.300 nan 0.000 0.633 115 G N -0.635 108.263 108.800 0.164 0.000 2.930 115 G HA2 0.413 4.372 3.960 -0.001 0.000 0.209 115 G HA3 0.413 4.372 3.960 -0.001 0.000 0.209 115 G C 1.555 176.485 174.900 0.050 0.000 2.018 115 G CA 0.413 45.570 45.100 0.094 0.000 0.751 115 G HN 0.397 nan 8.290 nan 0.000 0.770 116 G N -0.147 108.678 108.800 0.041 0.000 3.346 116 G HA2 0.121 4.080 3.960 -0.001 0.000 0.366 116 G HA3 0.121 4.080 3.960 -0.001 0.000 0.366 116 G C 0.824 175.735 174.900 0.020 0.000 1.891 116 G CA 3.005 48.120 45.100 0.025 0.000 2.071 116 G HN 2.220 nan 8.290 nan 0.000 0.902 117 S N 0.000 115.709 115.700 0.016 0.000 2.498 117 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 117 S CA 0.000 nan 58.200 nan 0.000 1.107 117 S CB 0.000 nan 63.200 nan 0.000 0.593 117 S HN 0.000 nan 8.310 nan 0.000 0.517