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 3jtu_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 0.000 177.331 177.300 0.052 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 1 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 2 M N 0.555 120.223 119.600 0.113 0.000 2.386 2 M HA 0.766 5.247 4.480 0.001 0.000 0.293 2 M C -1.714 174.728 176.300 0.238 0.000 1.120 2 M CA -0.688 54.700 55.300 0.146 0.000 0.909 2 M CB 2.842 35.500 32.600 0.096 0.000 1.661 2 M HN 0.248 nan 8.290 nan 0.000 0.452 3 F N 4.733 124.715 119.950 0.053 0.000 2.493 3 F HA 0.757 5.285 4.527 0.002 0.000 0.329 3 F C -1.731 174.106 175.800 0.060 0.000 1.126 3 F CA -1.116 56.909 58.000 0.041 0.000 0.937 3 F CB 1.251 40.241 39.000 -0.017 0.000 1.146 3 F HN 0.542 nan 8.300 nan 0.000 0.442 4 I N 7.308 127.474 120.570 -0.674 0.000 2.433 4 I HA 0.449 4.620 4.170 0.001 0.000 0.292 4 I C -0.954 174.635 176.117 -0.880 0.000 1.001 4 I CA -1.084 59.880 61.300 -0.561 0.000 1.119 4 I CB 1.244 39.083 38.000 -0.267 0.000 1.289 4 I HN 0.423 nan 8.210 nan 0.000 0.438 5 V N 7.536 127.100 119.914 -0.582 0.000 2.483 5 V HA 0.521 4.642 4.120 0.001 0.000 0.297 5 V C -0.671 175.310 176.094 -0.189 0.000 1.027 5 V CA -0.458 61.642 62.300 -0.333 0.000 0.855 5 V CB 1.654 33.439 31.823 -0.062 0.000 0.995 5 V HN 0.757 nan 8.190 nan 0.000 0.424 6 N N 4.182 122.801 118.700 -0.136 0.000 2.400 6 N HA 0.518 5.258 4.740 0.001 0.000 0.288 6 N C -0.786 174.709 175.510 -0.024 0.000 1.024 6 N CA -0.222 52.777 53.050 -0.085 0.000 0.894 6 N CB 2.107 40.550 38.487 -0.074 0.000 1.173 6 N HN 0.741 nan 8.380 nan 0.000 0.487 7 T N 0.018 114.564 114.554 -0.013 0.000 2.894 7 T HA 0.164 4.515 4.350 0.001 0.000 0.309 7 T C 0.227 174.925 174.700 -0.002 0.000 1.208 7 T CA -0.727 61.374 62.100 0.001 0.000 1.016 7 T CB 0.776 69.645 68.868 0.002 0.000 1.192 7 T HN 0.572 nan 8.240 nan 0.000 0.491 8 N N 2.196 120.897 118.700 0.001 0.000 2.461 8 N HA 0.047 4.788 4.740 0.001 0.000 0.188 8 N C 0.432 175.935 175.510 -0.012 0.000 1.134 8 N CA 0.014 53.064 53.050 -0.001 0.000 0.878 8 N CB -0.341 38.150 38.487 0.006 0.000 0.972 8 N HN 0.320 nan 8.380 nan 0.000 0.456 9 V N 2.378 122.278 119.914 -0.022 0.000 2.585 9 V HA 0.120 4.241 4.120 0.001 0.000 0.296 9 V C -1.946 174.129 176.094 -0.031 0.000 1.035 9 V CA -1.027 61.252 62.300 -0.035 0.000 1.084 9 V CB 0.531 32.319 31.823 -0.059 0.000 0.953 9 V HN 0.139 nan 8.190 nan 0.000 0.483 10 P HA 0.134 nan 4.420 nan 0.000 0.269 10 P C 0.683 177.968 177.300 -0.025 0.000 1.209 10 P CA -0.226 62.861 63.100 -0.021 0.000 0.776 10 P CB 0.512 32.201 31.700 -0.020 0.000 0.876 11 R N 3.075 123.568 120.500 -0.011 0.000 2.117 11 R HA -0.216 4.125 4.340 0.001 0.000 0.243 11 R C 1.768 178.059 176.300 -0.014 0.000 1.143 11 R CA 2.013 58.110 56.100 -0.005 0.000 0.968 11 R CB -0.833 29.473 30.300 0.010 0.000 0.863 11 R HN 0.546 nan 8.270 nan 0.000 0.444 12 A N -0.273 122.538 122.820 -0.015 0.000 2.070 12 A HA -0.076 4.244 4.320 0.001 0.000 0.220 12 A C 1.949 179.514 177.584 -0.032 0.000 1.159 12 A CA 1.658 53.686 52.037 -0.016 0.000 0.656 12 A CB -0.149 18.843 19.000 -0.013 0.000 0.800 12 A HN 0.392 nan 8.150 nan 0.000 0.453 13 S N -0.704 114.968 115.700 -0.048 0.000 2.558 13 S HA 0.128 4.599 4.470 0.001 0.000 0.217 13 S C 0.466 174.995 174.600 -0.119 0.000 0.975 13 S CA -0.071 58.086 58.200 -0.072 0.000 0.912 13 S CB -0.020 63.136 63.200 -0.073 0.000 0.776 13 S HN 0.237 nan 8.310 nan 0.000 0.526 14 V N 5.519 125.362 119.914 -0.118 0.000 2.439 14 V HA 0.190 4.311 4.120 0.001 0.000 0.271 14 V C -1.855 174.179 176.094 -0.100 0.000 1.040 14 V CA -1.737 60.453 62.300 -0.182 0.000 1.002 14 V CB 0.089 31.854 31.823 -0.096 0.000 1.000 14 V HN 0.231 nan 8.190 nan 0.000 0.477 15 P HA 0.209 nan 4.420 nan 0.000 0.275 15 P C -0.566 176.769 177.300 0.059 0.000 1.228 15 P CA -0.602 62.486 63.100 -0.021 0.000 0.786 15 P CB 0.715 32.401 31.700 -0.023 0.000 0.927 16 D N 0.940 121.373 120.400 0.054 0.000 2.533 16 D HA 0.230 4.871 4.640 0.001 0.000 0.236 16 D C 1.615 177.973 176.300 0.097 0.000 1.137 16 D CA 1.923 55.965 54.000 0.071 0.000 0.867 16 D CB -0.099 40.730 40.800 0.047 0.000 1.170 16 D HN 0.728 nan 8.370 nan 0.000 0.474 17 G N 1.819 110.688 108.800 0.115 0.000 2.195 17 G HA2 -0.337 3.624 3.960 0.001 0.000 0.224 17 G HA3 -0.337 3.624 3.960 0.001 0.000 0.224 17 G C 0.863 175.858 174.900 0.158 0.000 0.990 17 G CA 0.111 45.277 45.100 0.110 0.000 0.639 17 G HN 0.456 nan 8.290 nan 0.000 0.514 18 F N 1.427 121.396 119.950 0.032 0.000 2.075 18 F HA 0.204 4.731 4.527 0.000 0.000 0.297 18 F C 2.536 178.367 175.800 0.053 0.000 1.113 18 F CA 2.095 60.120 58.000 0.041 0.000 1.218 18 F CB -0.439 38.589 39.000 0.046 0.000 0.984 18 F HN 0.183 nan 8.300 nan 0.000 0.472 19 L N -0.883 120.348 121.223 0.013 0.000 2.083 19 L HA -0.229 4.111 4.340 0.001 0.000 0.209 19 L C 2.451 179.276 176.870 -0.077 0.000 1.083 19 L CA 1.452 56.245 54.840 -0.078 0.000 0.752 19 L CB -0.827 41.252 42.059 0.034 0.000 0.899 19 L HN 0.088 nan 8.230 nan 0.000 0.433 20 S N -0.792 114.894 115.700 -0.023 0.000 2.387 20 S HA -0.188 4.283 4.470 0.001 0.000 0.226 20 S C 1.841 176.417 174.600 -0.040 0.000 1.026 20 S CA 1.027 59.217 58.200 -0.017 0.000 0.972 20 S CB -0.029 63.177 63.200 0.011 0.000 0.814 20 S HN 0.419 nan 8.310 nan 0.000 0.477 21 E N 1.214 121.383 120.200 -0.051 0.000 2.072 21 E HA -0.091 4.260 4.350 0.001 0.000 0.191 21 E C 1.927 178.451 176.600 -0.126 0.000 0.985 21 E CA 0.769 57.134 56.400 -0.059 0.000 0.801 21 E CB -0.141 29.553 29.700 -0.011 0.000 0.750 21 E HN 0.401 nan 8.360 nan 0.000 0.452 22 L N 0.432 121.513 121.223 -0.237 0.000 2.012 22 L HA -0.202 4.139 4.340 0.001 0.000 0.210 22 L C 2.686 179.463 176.870 -0.155 0.000 1.073 22 L CA 1.676 56.357 54.840 -0.265 0.000 0.748 22 L CB -0.683 41.168 42.059 -0.347 0.000 0.891 22 L HN 0.231 nan 8.230 nan 0.000 0.431 23 T N -1.024 113.471 114.554 -0.100 0.000 2.652 23 T HA -0.302 4.049 4.350 0.001 0.000 0.267 23 T C 1.823 176.495 174.700 -0.046 0.000 1.039 23 T CA 1.831 63.901 62.100 -0.050 0.000 1.153 23 T CB -0.225 68.629 68.868 -0.024 0.000 0.863 23 T HN 0.411 nan 8.240 nan 0.000 0.428 24 Q N 0.139 119.912 119.800 -0.044 0.000 2.079 24 Q HA -0.162 4.178 4.340 0.001 0.000 0.200 24 Q C 2.294 178.272 176.000 -0.035 0.000 0.974 24 Q CA 1.083 56.868 55.803 -0.030 0.000 0.840 24 Q CB -0.080 28.645 28.738 -0.021 0.000 0.898 24 Q HN 0.354 nan 8.270 nan 0.000 0.430 25 Q N 0.449 120.216 119.800 -0.055 0.000 2.119 25 Q HA -0.065 4.276 4.340 0.001 0.000 0.201 25 Q C 2.216 178.180 176.000 -0.060 0.000 0.972 25 Q CA 0.977 56.747 55.803 -0.054 0.000 0.847 25 Q CB -0.152 28.543 28.738 -0.073 0.000 0.903 25 Q HN 0.457 nan 8.270 nan 0.000 0.433 26 L N -0.227 120.940 121.223 -0.094 0.000 2.109 26 L HA -0.082 4.258 4.340 0.001 0.000 0.207 26 L C 2.354 179.193 176.870 -0.052 0.000 1.086 26 L CA 0.811 55.588 54.840 -0.106 0.000 0.760 26 L CB -0.522 41.451 42.059 -0.144 0.000 0.910 26 L HN 0.093 nan 8.230 nan 0.000 0.437 27 A N -0.218 122.584 122.820 -0.030 0.000 1.877 27 A HA -0.297 4.024 4.320 0.001 0.000 0.216 27 A C 2.197 179.784 177.584 0.005 0.000 1.186 27 A CA 1.987 54.021 52.037 -0.004 0.000 0.620 27 A CB -0.530 18.472 19.000 0.003 0.000 0.822 27 A HN 0.393 nan 8.150 nan 0.000 0.443 28 Q N -0.140 119.661 119.800 0.002 0.000 2.050 28 Q HA -0.034 4.307 4.340 0.001 0.000 0.202 28 Q C 2.042 178.060 176.000 0.031 0.000 0.980 28 Q CA 2.322 58.132 55.803 0.011 0.000 0.840 28 Q CB -0.617 28.124 28.738 0.005 0.000 0.898 28 Q HN 0.544 nan 8.270 nan 0.000 0.424 29 A N -0.557 122.291 122.820 0.048 0.000 1.930 29 A HA -0.138 4.182 4.320 0.001 0.000 0.217 29 A C 2.201 179.902 177.584 0.194 0.000 1.175 29 A CA 2.057 54.172 52.037 0.129 0.000 0.627 29 A CB -0.975 18.138 19.000 0.188 0.000 0.815 29 A HN 0.620 nan 8.150 nan 0.000 0.443 30 T N -4.536 110.087 114.554 0.115 0.000 3.065 30 T HA 0.384 4.735 4.350 0.001 0.000 0.252 30 T C 1.382 176.110 174.700 0.047 0.000 1.099 30 T CA 1.069 63.232 62.100 0.104 0.000 1.063 30 T CB -0.064 68.803 68.868 -0.002 0.000 0.948 30 T HN 1.697 nan 8.240 nan 0.000 0.506 31 G N 1.735 110.555 108.800 0.032 0.000 2.198 31 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 31 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 31 G C -0.187 174.717 174.900 0.005 0.000 1.025 31 G CA 0.243 45.352 45.100 0.015 0.000 0.769 31 G HN 0.674 nan 8.290 nan 0.000 0.507 32 K N 0.068 120.473 120.400 0.008 0.000 2.259 32 K HA 0.504 4.825 4.320 0.001 0.000 0.249 32 K C -2.724 173.926 176.600 0.084 0.000 0.942 32 K CA -2.224 54.075 56.287 0.020 0.000 0.816 32 K CB 2.166 34.639 32.500 -0.046 0.000 1.155 32 K HN -0.076 nan 8.250 nan 0.000 0.428 33 P HA -0.005 nan 4.420 nan 0.000 0.266 33 P C -1.964 175.391 177.300 0.093 0.000 1.195 33 P CA -1.019 62.153 63.100 0.119 0.000 0.768 33 P CB 0.141 31.901 31.700 0.100 0.000 0.838 34 P HA -0.169 nan 4.420 nan 0.000 0.222 34 P C 1.048 178.340 177.300 -0.012 0.000 1.147 34 P CA 1.410 64.516 63.100 0.011 0.000 0.790 34 P CB 0.071 31.769 31.700 -0.003 0.000 0.780 35 Q N -1.346 118.403 119.800 -0.085 0.000 2.297 35 Q HA -0.163 4.178 4.340 0.001 0.000 0.208 35 Q C 1.660 177.558 176.000 -0.170 0.000 0.981 35 Q CA 1.428 57.133 55.803 -0.163 0.000 0.876 35 Q CB -0.851 27.711 28.738 -0.294 0.000 0.921 35 Q HN 0.391 nan 8.270 nan 0.000 0.446 36 Y N -0.556 119.707 120.300 -0.062 0.000 2.490 36 Y HA 0.065 4.615 4.550 0.001 0.000 0.285 36 Y C 0.473 176.333 175.900 -0.066 0.000 1.117 36 Y CA -0.277 57.759 58.100 -0.106 0.000 1.262 36 Y CB 0.494 38.856 38.460 -0.162 0.000 1.043 36 Y HN 0.005 nan 8.280 nan 0.000 0.553 37 I N 1.135 121.770 120.570 0.109 0.000 2.416 37 I HA 0.267 4.438 4.170 0.001 0.000 0.288 37 I C 0.386 176.543 176.117 0.066 0.000 1.051 37 I CA -0.571 60.770 61.300 0.069 0.000 1.375 37 I CB 0.083 38.106 38.000 0.037 0.000 1.407 37 I HN -0.051 nan 8.210 nan 0.000 0.516 38 A N 7.286 130.152 122.820 0.077 0.000 2.330 38 A HA 0.791 5.111 4.320 0.001 0.000 0.327 38 A C -0.417 177.231 177.584 0.107 0.000 1.155 38 A CA -0.493 51.593 52.037 0.082 0.000 0.803 38 A CB 1.635 20.684 19.000 0.081 0.000 1.208 38 A HN 0.598 nan 8.150 nan 0.000 0.477 39 V N 0.104 120.081 119.914 0.105 0.000 2.876 39 V HA 0.760 4.881 4.120 0.001 0.000 0.312 39 V C -0.685 175.512 176.094 0.172 0.000 1.085 39 V CA -0.530 61.859 62.300 0.149 0.000 0.945 39 V CB 1.542 33.432 31.823 0.112 0.000 1.017 39 V HN 1.081 nan 8.190 nan 0.000 0.428 40 H N 1.958 121.045 119.070 0.029 0.000 3.017 40 H HA 0.759 5.315 4.556 0.000 0.000 0.340 40 H C -2.124 173.205 175.328 0.002 0.000 1.014 40 H CA -0.597 55.455 56.048 0.008 0.000 1.341 40 H CB 2.283 32.033 29.762 -0.019 0.000 1.739 40 H HN 0.715 nan 8.280 nan 0.000 0.506 41 V N 6.158 126.186 119.914 0.190 0.000 2.448 41 V HA 0.268 4.388 4.120 0.001 0.000 0.295 41 V C -0.424 175.692 176.094 0.037 0.000 1.025 41 V CA -0.719 61.635 62.300 0.091 0.000 0.859 41 V CB 1.676 33.654 31.823 0.258 0.000 0.988 41 V HN 0.533 nan 8.190 nan 0.000 0.431 42 V N 7.426 127.296 119.914 -0.072 0.000 2.340 42 V HA 0.391 4.511 4.120 0.001 0.000 0.277 42 V C -2.172 173.913 176.094 -0.016 0.000 1.017 42 V CA -1.332 60.936 62.300 -0.053 0.000 0.820 42 V CB 1.496 33.227 31.823 -0.153 0.000 1.028 42 V HN 0.711 nan 8.190 nan 0.000 0.436 43 P HA 0.382 nan 4.420 nan 0.000 0.284 43 P C -0.251 177.051 177.300 0.004 0.000 1.292 43 P CA -0.059 63.044 63.100 0.006 0.000 0.800 43 P CB 0.802 32.507 31.700 0.008 0.000 1.188 44 D N -2.982 117.418 120.400 -0.001 0.000 2.945 44 D HA -0.113 4.528 4.640 0.001 0.000 0.225 44 D C -0.107 176.195 176.300 0.004 0.000 1.158 44 D CA 1.018 55.019 54.000 0.002 0.000 0.805 44 D CB -0.909 39.895 40.800 0.006 0.000 1.098 44 D HN 0.391 nan 8.370 nan 0.000 0.426 45 Q N 0.057 119.859 119.800 0.003 0.000 2.299 45 Q HA 0.356 4.696 4.340 0.001 0.000 0.246 45 Q C 0.394 176.399 176.000 0.010 0.000 0.935 45 Q CA -0.590 55.217 55.803 0.005 0.000 0.887 45 Q CB 1.165 29.904 28.738 0.003 0.000 1.223 45 Q HN 0.242 nan 8.270 nan 0.000 0.439 46 L N 4.883 126.112 121.223 0.011 0.000 2.334 46 L HA 0.270 4.611 4.340 0.001 0.000 0.286 46 L C -0.573 176.308 176.870 0.019 0.000 1.108 46 L CA 0.539 55.387 54.840 0.014 0.000 0.875 46 L CB -0.547 41.519 42.059 0.012 0.000 1.246 46 L HN 0.599 nan 8.230 nan 0.000 0.439 47 M N 3.443 123.058 119.600 0.025 0.000 2.569 47 M HA 0.962 5.442 4.480 0.001 0.000 0.279 47 M C -1.252 175.077 176.300 0.049 0.000 1.253 47 M CA -0.759 54.563 55.300 0.038 0.000 0.867 47 M CB 2.029 34.657 32.600 0.048 0.000 1.727 47 M HN 0.316 nan 8.290 nan 0.000 0.467 48 A N 1.255 124.111 122.820 0.059 0.000 2.454 48 A HA 0.914 5.235 4.320 0.001 0.000 0.302 48 A C -2.180 175.476 177.584 0.119 0.000 1.079 48 A CA -0.538 51.544 52.037 0.076 0.000 0.731 48 A CB 1.777 20.802 19.000 0.043 0.000 1.299 48 A HN 0.822 nan 8.150 nan 0.000 0.413 49 F N 1.225 121.163 119.950 -0.020 0.000 2.536 49 F HA 0.549 5.077 4.527 0.002 0.000 0.322 49 F C 1.018 176.800 175.800 -0.029 0.000 1.144 49 F CA 0.413 58.390 58.000 -0.038 0.000 0.924 49 F CB 1.935 40.880 39.000 -0.093 0.000 1.181 49 F HN 1.441 nan 8.300 nan 0.000 0.438 50 G N 3.217 111.996 108.800 -0.035 0.000 2.203 50 G HA2 -0.004 3.957 3.960 0.001 0.000 0.263 50 G HA3 -0.004 3.957 3.960 0.001 0.000 0.263 50 G C 1.140 176.068 174.900 0.046 0.000 1.012 50 G CA 0.750 45.877 45.100 0.045 0.000 0.749 50 G HN 2.221 nan 8.290 nan 0.000 0.512 51 G N -1.912 106.905 108.800 0.027 0.000 2.179 51 G HA2 0.009 3.970 3.960 0.001 0.000 0.260 51 G HA3 0.009 3.970 3.960 0.001 0.000 0.260 51 G C 0.589 175.513 174.900 0.040 0.000 0.977 51 G CA 1.468 46.584 45.100 0.026 0.000 0.641 51 G HN 2.238 nan 8.290 nan 0.000 0.533 52 S N -0.135 115.604 115.700 0.065 0.000 2.525 52 S HA 0.651 5.122 4.470 0.001 0.000 0.290 52 S C 1.336 175.970 174.600 0.057 0.000 1.152 52 S CA 0.740 58.974 58.200 0.055 0.000 1.072 52 S CB 1.534 64.767 63.200 0.056 0.000 1.027 52 S HN 1.310 nan 8.310 nan 0.000 0.500 53 S N 2.488 118.209 115.700 0.035 0.000 2.597 53 S HA 0.256 4.727 4.470 0.001 0.000 0.224 53 S C 0.211 174.821 174.600 0.016 0.000 0.955 53 S CA -0.494 57.723 58.200 0.029 0.000 0.933 53 S CB -0.418 62.793 63.200 0.019 0.000 0.788 53 S HN 0.805 nan 8.310 nan 0.000 0.488 54 E N 2.557 122.763 120.200 0.011 0.000 2.442 54 E HA 0.143 4.494 4.350 0.001 0.000 0.260 54 E C -2.520 174.068 176.600 -0.020 0.000 1.148 54 E CA -1.675 54.720 56.400 -0.009 0.000 0.976 54 E CB -0.133 29.555 29.700 -0.019 0.000 0.967 54 E HN 0.211 nan 8.360 nan 0.000 0.454 55 P HA -0.101 nan 4.420 nan 0.000 0.262 55 P C -0.757 176.498 177.300 -0.075 0.000 1.182 55 P CA 0.287 63.359 63.100 -0.047 0.000 0.761 55 P CB 0.190 31.858 31.700 -0.054 0.000 0.795 56 C N 1.265 120.531 119.300 -0.057 0.000 3.332 56 C HA 0.959 5.419 4.460 0.001 0.000 0.329 56 C C -1.124 173.848 174.990 -0.031 0.000 1.434 56 C CA -1.026 57.936 59.018 -0.093 0.000 1.314 56 C CB 1.219 28.938 27.740 -0.034 0.000 1.664 56 C HN 0.656 nan 8.230 nan 0.000 0.457 57 A N 0.606 123.415 122.820 -0.020 0.000 2.547 57 A HA 0.819 5.140 4.320 0.001 0.000 0.297 57 A C -1.602 176.033 177.584 0.085 0.000 1.056 57 A CA -0.454 51.602 52.037 0.032 0.000 0.688 57 A CB 1.000 20.022 19.000 0.037 0.000 1.282 57 A HN 1.090 nan 8.150 nan 0.000 0.400 58 L N 1.384 122.655 121.223 0.081 0.000 2.325 58 L HA 0.599 4.939 4.340 0.001 0.000 0.281 58 L C -0.756 176.121 176.870 0.012 0.000 1.004 58 L CA -0.519 54.384 54.840 0.106 0.000 0.823 58 L CB 1.551 43.678 42.059 0.112 0.000 1.236 58 L HN 0.778 nan 8.230 nan 0.000 0.415 59 C N 1.010 120.313 119.300 0.005 0.000 2.848 59 C HA 0.870 5.331 4.460 0.001 0.000 0.317 59 C C 0.098 175.016 174.990 -0.119 0.000 1.260 59 C CA -0.757 58.180 59.018 -0.135 0.000 1.656 59 C CB 2.057 29.761 27.740 -0.060 0.000 2.174 59 C HN 0.863 nan 8.230 nan 0.000 0.479 60 S N 0.569 116.151 115.700 -0.197 0.000 2.546 60 S HA 0.812 5.283 4.470 0.001 0.000 0.274 60 S C -1.486 173.125 174.600 0.018 0.000 1.121 60 S CA -0.588 57.581 58.200 -0.052 0.000 0.887 60 S CB 1.560 64.842 63.200 0.135 0.000 1.094 60 S HN 0.775 nan 8.310 nan 0.000 0.474 61 L N 2.272 123.521 121.223 0.043 0.000 2.376 61 L HA 0.643 4.983 4.340 0.001 0.000 0.275 61 L C -1.601 175.369 176.870 0.167 0.000 0.987 61 L CA -0.178 54.780 54.840 0.196 0.000 0.828 61 L CB 1.182 43.367 42.059 0.210 0.000 1.249 61 L HN 0.944 nan 8.230 nan 0.000 0.409 62 H N 2.529 121.711 119.070 0.187 0.000 2.458 62 H HA 0.801 5.357 4.556 0.000 0.000 0.330 62 H C -0.650 174.732 175.328 0.090 0.000 1.111 62 H CA -0.217 55.929 56.048 0.165 0.000 1.245 62 H CB 1.808 31.606 29.762 0.060 0.000 1.456 62 H HN 0.590 nan 8.280 nan 0.000 0.488 63 S N 2.295 118.108 115.700 0.187 0.000 2.533 63 S HA 0.405 4.875 4.470 0.001 0.000 0.271 63 S C -0.970 173.657 174.600 0.046 0.000 1.143 63 S CA -0.809 57.432 58.200 0.068 0.000 0.891 63 S CB 0.696 63.918 63.200 0.037 0.000 1.105 63 S HN 0.563 nan 8.310 nan 0.000 0.468 64 I N 4.506 125.050 120.570 -0.045 0.000 2.278 64 I HA 0.486 4.657 4.170 0.001 0.000 0.296 64 I C 1.067 177.150 176.117 -0.057 0.000 1.121 64 I CA 0.485 61.752 61.300 -0.055 0.000 1.267 64 I CB -0.357 37.553 38.000 -0.150 0.000 1.447 64 I HN 0.999 nan 8.210 nan 0.000 0.509 65 G N 5.397 114.194 108.800 -0.005 0.000 2.796 65 G HA2 -0.204 3.756 3.960 0.001 0.000 0.571 65 G HA3 -0.204 3.756 3.960 0.001 0.000 0.571 65 G C 0.226 175.139 174.900 0.021 0.000 1.370 65 G CA -0.760 44.338 45.100 -0.002 0.000 0.856 65 G HN 0.590 nan 8.290 nan 0.000 0.538 66 K N -2.009 118.406 120.400 0.025 0.000 3.160 66 K HA -0.175 4.145 4.320 0.001 0.000 0.280 66 K C 0.405 177.087 176.600 0.136 0.000 1.154 66 K CA 1.652 57.979 56.287 0.068 0.000 0.822 66 K CB -1.510 31.048 32.500 0.098 0.000 1.239 66 K HN 0.835 nan 8.250 nan 0.000 0.489 67 I N 0.370 120.988 120.570 0.079 0.000 2.433 67 I HA 0.659 4.829 4.170 0.001 0.000 0.292 67 I C 0.942 177.048 176.117 -0.019 0.000 1.001 67 I CA -0.021 61.322 61.300 0.072 0.000 1.119 67 I CB 1.699 39.757 38.000 0.096 0.000 1.289 67 I HN 0.306 nan 8.210 nan 0.000 0.438 68 G N 3.152 111.895 108.800 -0.095 0.000 2.313 68 G HA2 0.380 4.341 3.960 0.001 0.000 0.296 68 G HA3 0.380 4.341 3.960 0.001 0.000 0.296 68 G C 0.373 175.179 174.900 -0.157 0.000 1.356 68 G CA -0.138 44.900 45.100 -0.104 0.000 0.833 68 G HN 0.734 nan 8.290 nan 0.000 0.552 69 G N 0.291 109.020 108.800 -0.117 0.000 2.777 69 G HA2 0.102 4.062 3.960 0.001 0.000 0.217 69 G HA3 0.102 4.062 3.960 0.001 0.000 0.217 69 G C 2.102 176.909 174.900 -0.155 0.000 1.295 69 G CA 3.300 48.331 45.100 -0.116 0.000 0.800 69 G HN 1.819 nan 8.290 nan 0.000 0.637 70 A N -0.287 122.444 122.820 -0.148 0.000 1.930 70 A HA -0.038 4.283 4.320 0.001 0.000 0.217 70 A C 2.396 179.826 177.584 -0.258 0.000 1.175 70 A CA 2.031 53.971 52.037 -0.163 0.000 0.627 70 A CB -0.445 18.478 19.000 -0.128 0.000 0.815 70 A HN 0.548 nan 8.150 nan 0.000 0.443 71 Q N -0.314 119.292 119.800 -0.322 0.000 2.084 71 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 71 Q C 1.774 177.263 176.000 -0.852 0.000 0.978 71 Q CA 1.537 56.999 55.803 -0.569 0.000 0.844 71 Q CB -0.233 28.217 28.738 -0.479 0.000 0.898 71 Q HN 0.622 nan 8.270 nan 0.000 0.426 72 N N 0.449 118.794 118.700 -0.592 0.000 2.188 72 N HA -0.092 4.649 4.740 0.001 0.000 0.184 72 N C 1.501 176.778 175.510 -0.388 0.000 1.018 72 N CA 0.982 53.630 53.050 -0.669 0.000 0.858 72 N CB -0.113 37.948 38.487 -0.711 0.000 0.989 72 N HN 0.187 nan 8.380 nan 0.000 0.426 73 R N -0.023 120.324 120.500 -0.255 0.000 2.092 73 R HA 0.008 4.348 4.340 0.001 0.000 0.231 73 R C 2.204 178.442 176.300 -0.104 0.000 1.119 73 R CA 1.032 57.061 56.100 -0.118 0.000 0.970 73 R CB -0.321 29.922 30.300 -0.094 0.000 0.864 73 R HN 0.144 nan 8.270 nan 0.000 0.440 74 S N -0.084 115.492 115.700 -0.207 0.000 2.368 74 S HA -0.132 4.339 4.470 0.001 0.000 0.224 74 S C 1.709 176.275 174.600 -0.057 0.000 1.029 74 S CA 0.961 59.061 58.200 -0.167 0.000 0.988 74 S CB -0.160 62.884 63.200 -0.260 0.000 0.838 74 S HN 0.275 nan 8.310 nan 0.000 0.462 75 Y N 2.067 122.338 120.300 -0.048 0.000 2.165 75 Y HA -0.022 4.529 4.550 0.001 0.000 0.286 75 Y C 3.055 179.012 175.900 0.094 0.000 1.155 75 Y CA 0.884 58.996 58.100 0.020 0.000 1.164 75 Y CB -1.238 37.269 38.460 0.078 0.000 0.978 75 Y HN 0.237 nan 8.280 nan 0.000 0.513 76 S N -0.332 115.538 115.700 0.283 0.000 2.368 76 S HA -0.193 4.277 4.470 0.001 0.000 0.224 76 S C 2.082 176.764 174.600 0.137 0.000 1.029 76 S CA 1.388 59.742 58.200 0.256 0.000 0.988 76 S CB -0.215 63.128 63.200 0.237 0.000 0.838 76 S HN 0.429 nan 8.310 nan 0.000 0.462 77 K N 0.782 121.232 120.400 0.084 0.000 2.057 77 K HA -0.103 4.217 4.320 0.001 0.000 0.207 77 K C 2.167 178.795 176.600 0.046 0.000 1.049 77 K CA 1.167 57.484 56.287 0.049 0.000 0.931 77 K CB -0.275 32.237 32.500 0.020 0.000 0.714 77 K HN 0.236 nan 8.250 nan 0.000 0.440 78 L N 1.327 122.582 121.223 0.054 0.000 1.994 78 L HA -0.130 4.210 4.340 0.001 0.000 0.208 78 L C 1.943 178.820 176.870 0.012 0.000 1.071 78 L CA 1.602 56.462 54.840 0.033 0.000 0.745 78 L CB -0.329 41.756 42.059 0.044 0.000 0.892 78 L HN 0.218 nan 8.230 nan 0.000 0.431 79 L N -1.673 119.558 121.223 0.013 0.000 2.072 79 L HA -0.191 4.149 4.340 0.001 0.000 0.205 79 L C 2.588 179.489 176.870 0.051 0.000 1.079 79 L CA 1.014 55.831 54.840 -0.038 0.000 0.752 79 L CB -0.722 41.280 42.059 -0.094 0.000 0.906 79 L HN 0.357 nan 8.230 nan 0.000 0.436 80 C N 0.212 119.556 119.300 0.073 0.000 2.425 80 C HA -0.100 4.361 4.460 0.001 0.000 0.277 80 C C 2.912 177.931 174.990 0.049 0.000 1.280 80 C CA 0.889 59.946 59.018 0.065 0.000 1.744 80 C CB -1.527 26.245 27.740 0.054 0.000 1.989 80 C HN 0.706 nan 8.230 nan 0.000 0.491 81 G N 0.339 109.164 108.800 0.042 0.000 2.440 81 G HA2 -0.179 3.781 3.960 0.001 0.000 0.218 81 G HA3 -0.179 3.781 3.960 0.001 0.000 0.218 81 G C 1.559 176.489 174.900 0.051 0.000 1.154 81 G CA 0.659 45.780 45.100 0.035 0.000 0.767 81 G HN 0.529 nan 8.290 nan 0.000 0.552 82 L N -0.161 121.102 121.223 0.068 0.000 2.056 82 L HA 0.064 4.404 4.340 0.001 0.000 0.207 82 L C 2.871 179.853 176.870 0.186 0.000 1.078 82 L CA 0.431 55.347 54.840 0.125 0.000 0.749 82 L CB -0.322 41.801 42.059 0.107 0.000 0.901 82 L HN 0.177 nan 8.230 nan 0.000 0.433 83 L N -0.577 120.746 121.223 0.166 0.000 2.141 83 L HA -0.165 4.175 4.340 0.001 0.000 0.209 83 L C 2.812 179.711 176.870 0.048 0.000 1.094 83 L CA 0.999 55.926 54.840 0.145 0.000 0.763 83 L CB -0.684 41.458 42.059 0.138 0.000 0.908 83 L HN 0.241 nan 8.230 nan 0.000 0.437 84 A N -0.154 122.686 122.820 0.035 0.000 1.872 84 A HA -0.220 4.101 4.320 0.001 0.000 0.214 84 A C 2.286 179.870 177.584 0.000 0.000 1.187 84 A CA 1.582 53.621 52.037 0.002 0.000 0.614 84 A CB -0.408 18.592 19.000 0.000 0.000 0.826 84 A HN 0.432 nan 8.150 nan 0.000 0.442 85 E N -0.900 119.312 120.200 0.021 0.000 2.072 85 E HA -0.180 4.171 4.350 0.001 0.000 0.190 85 E C 2.095 178.697 176.600 0.003 0.000 0.982 85 E CA 0.841 57.251 56.400 0.017 0.000 0.803 85 E CB 0.025 29.745 29.700 0.035 0.000 0.755 85 E HN 0.321 nan 8.360 nan 0.000 0.453 86 R N -0.235 120.269 120.500 0.007 0.000 2.128 86 R HA 0.141 4.482 4.340 0.001 0.000 0.211 86 R C 2.075 178.266 176.300 -0.182 0.000 1.067 86 R CA 0.556 56.617 56.100 -0.065 0.000 1.010 86 R CB -0.073 30.216 30.300 -0.018 0.000 0.922 86 R HN 0.279 nan 8.270 nan 0.000 0.457 87 L N 0.075 121.197 121.223 -0.168 0.000 2.766 87 L HA 0.317 4.657 4.340 0.001 0.000 0.242 87 L C -0.004 176.808 176.870 -0.098 0.000 1.136 87 L CA -0.163 54.570 54.840 -0.179 0.000 0.933 87 L CB 0.243 42.184 42.059 -0.196 0.000 1.241 87 L HN 0.051 nan 8.230 nan 0.000 0.522 88 R N 0.681 121.140 120.500 -0.068 0.000 3.531 88 R HA -0.144 4.196 4.340 0.001 0.000 0.280 88 R C -0.362 175.906 176.300 -0.054 0.000 1.130 88 R CA 0.506 56.575 56.100 -0.052 0.000 0.757 88 R CB -2.158 28.111 30.300 -0.051 0.000 1.218 88 R HN 0.309 nan 8.270 nan 0.000 0.454 89 I N 0.432 120.970 120.570 -0.053 0.000 2.336 89 I HA 0.110 4.280 4.170 0.001 0.000 0.292 89 I C 1.062 177.133 176.117 -0.077 0.000 0.991 89 I CA -0.379 60.880 61.300 -0.068 0.000 1.227 89 I CB 1.778 39.742 38.000 -0.061 0.000 1.366 89 I HN 0.042 nan 8.210 nan 0.000 0.466 90 S N 7.254 122.891 115.700 -0.106 0.000 2.537 90 S HA 0.145 4.615 4.470 0.001 0.000 0.286 90 S C -1.450 173.066 174.600 -0.140 0.000 1.299 90 S CA -0.981 57.152 58.200 -0.111 0.000 1.067 90 S CB 0.827 63.952 63.200 -0.126 0.000 0.864 90 S HN 0.374 nan 8.310 nan 0.000 0.494 91 P HA -0.111 nan 4.420 nan 0.000 0.218 91 P C 0.614 177.829 177.300 -0.141 0.000 1.148 91 P CA 1.086 64.135 63.100 -0.084 0.000 0.822 91 P CB -0.058 31.622 31.700 -0.034 0.000 0.784 92 D N -1.487 118.812 120.400 -0.169 0.000 2.336 92 D HA -0.075 4.566 4.640 0.001 0.000 0.229 92 D C 0.890 176.879 176.300 -0.518 0.000 1.061 92 D CA 0.343 54.218 54.000 -0.210 0.000 0.875 92 D CB -0.584 40.151 40.800 -0.108 0.000 0.904 92 D HN 0.161 nan 8.370 nan 0.000 0.525 93 R N 0.024 120.115 120.500 -0.683 0.000 2.700 93 R HA 0.342 4.683 4.340 0.001 0.000 0.377 93 R C -0.869 174.803 176.300 -1.047 0.000 1.130 93 R CA -0.267 55.012 56.100 -1.369 0.000 1.055 93 R CB 1.379 31.196 30.300 -0.806 0.000 1.387 93 R HN -0.005 nan 8.270 nan 0.000 0.580 94 V N 1.170 120.701 119.914 -0.639 0.000 2.588 94 V HA 0.388 4.508 4.120 0.001 0.000 0.304 94 V C -1.077 174.985 176.094 -0.052 0.000 1.042 94 V CA -0.905 61.260 62.300 -0.226 0.000 0.877 94 V CB 1.892 33.675 31.823 -0.067 0.000 0.996 94 V HN 0.087 nan 8.190 nan 0.000 0.425 95 Y N 4.279 124.693 120.300 0.190 0.000 2.393 95 Y HA 0.698 5.248 4.550 0.001 0.000 0.341 95 Y C 0.011 175.941 175.900 0.050 0.000 0.988 95 Y CA -1.562 56.628 58.100 0.150 0.000 1.078 95 Y CB 1.900 40.460 38.460 0.166 0.000 1.203 95 Y HN 0.435 nan 8.280 nan 0.000 0.453 96 I N 3.956 124.624 120.570 0.164 0.000 2.439 96 I HA 0.300 4.471 4.170 0.001 0.000 0.285 96 I C -0.717 175.223 176.117 -0.294 0.000 1.021 96 I CA -0.780 60.462 61.300 -0.096 0.000 1.091 96 I CB 1.239 39.119 38.000 -0.199 0.000 1.242 96 I HN 0.490 nan 8.210 nan 0.000 0.439 97 N N 5.753 124.279 118.700 -0.290 0.000 2.444 97 N HA 0.294 5.034 4.740 0.001 0.000 0.271 97 N C -1.189 173.969 175.510 -0.586 0.000 1.069 97 N CA -0.186 52.624 53.050 -0.401 0.000 0.965 97 N CB 1.071 39.358 38.487 -0.333 0.000 1.092 97 N HN 0.342 nan 8.380 nan 0.000 0.476 98 Y N 1.774 121.876 120.300 -0.331 0.000 2.330 98 Y HA 0.316 4.867 4.550 0.001 0.000 0.336 98 Y C -0.394 175.244 175.900 -0.437 0.000 1.036 98 Y CA -0.502 57.462 58.100 -0.228 0.000 1.125 98 Y CB 0.840 39.270 38.460 -0.051 0.000 1.194 98 Y HN 0.370 nan 8.280 nan 0.000 0.469 99 Y N 1.391 121.677 120.300 -0.024 0.000 2.326 99 Y HA 0.223 4.773 4.550 0.001 0.000 0.331 99 Y C -0.403 175.521 175.900 0.040 0.000 0.962 99 Y CA -1.369 56.698 58.100 -0.056 0.000 1.167 99 Y CB 1.324 39.632 38.460 -0.253 0.000 1.148 99 Y HN 0.499 nan 8.280 nan 0.000 0.463 100 D N 4.420 124.929 120.400 0.181 0.000 2.422 100 D HA 0.168 4.808 4.640 0.001 0.000 0.227 100 D C -0.500 175.887 176.300 0.146 0.000 1.190 100 D CA -0.134 53.948 54.000 0.137 0.000 0.905 100 D CB 0.478 41.329 40.800 0.086 0.000 1.034 100 D HN 0.313 nan 8.370 nan 0.000 0.507 101 M N 2.476 122.168 119.600 0.153 0.000 2.249 101 M HA 0.191 4.672 4.480 0.001 0.000 0.351 101 M C 0.426 176.784 176.300 0.098 0.000 1.180 101 M CA -0.610 54.776 55.300 0.144 0.000 1.127 101 M CB 0.487 33.182 32.600 0.159 0.000 1.546 101 M HN 0.268 nan 8.290 nan 0.000 0.461 102 N N 0.888 119.645 118.700 0.094 0.000 2.530 102 N HA 0.299 5.039 4.740 0.001 0.000 0.273 102 N C 0.900 176.469 175.510 0.099 0.000 1.173 102 N CA 0.217 53.316 53.050 0.081 0.000 0.967 102 N CB 1.085 39.617 38.487 0.076 0.000 1.109 102 N HN 0.710 nan 8.380 nan 0.000 0.453 103 A N 3.168 126.046 122.820 0.097 0.000 1.978 103 A HA -0.128 4.193 4.320 0.001 0.000 0.220 103 A C 1.962 179.655 177.584 0.181 0.000 1.170 103 A CA 1.870 53.999 52.037 0.154 0.000 0.636 103 A CB -1.062 18.020 19.000 0.137 0.000 0.810 103 A HN 0.781 nan 8.150 nan 0.000 0.448 104 A N -0.431 122.465 122.820 0.126 0.000 2.119 104 A HA -0.055 4.266 4.320 0.001 0.000 0.217 104 A C 1.437 179.076 177.584 0.091 0.000 1.153 104 A CA 1.199 53.299 52.037 0.104 0.000 0.692 104 A CB -0.552 18.499 19.000 0.086 0.000 0.799 104 A HN 0.703 nan 8.150 nan 0.000 0.458 105 N N -0.840 117.920 118.700 0.100 0.000 2.238 105 N HA 0.257 4.997 4.740 0.001 0.000 0.222 105 N C -1.109 174.458 175.510 0.096 0.000 1.133 105 N CA -0.169 52.931 53.050 0.083 0.000 0.854 105 N CB 1.145 39.678 38.487 0.077 0.000 1.041 105 N HN 0.138 nan 8.380 nan 0.000 0.510 106 V N 0.870 120.872 119.914 0.146 0.000 2.407 106 V HA 0.521 4.641 4.120 0.001 0.000 0.291 106 V C 0.481 176.662 176.094 0.144 0.000 1.018 106 V CA -0.973 61.440 62.300 0.189 0.000 0.842 106 V CB 1.363 33.386 31.823 0.333 0.000 0.996 106 V HN 0.105 nan 8.190 nan 0.000 0.426 107 G N 3.095 111.944 108.800 0.082 0.000 2.400 107 G HA2 0.585 4.546 3.960 0.001 0.000 0.301 107 G HA3 0.585 4.546 3.960 0.001 0.000 0.301 107 G C -1.575 173.378 174.900 0.088 0.000 1.154 107 G CA -0.434 44.678 45.100 0.020 0.000 0.852 107 G HN 0.849 nan 8.290 nan 0.000 0.511 108 W N 1.996 123.141 121.300 -0.259 0.000 3.818 108 W HA 0.389 5.049 4.660 0.000 0.000 0.283 108 W C -0.103 176.292 176.519 -0.207 0.000 1.265 108 W CA -0.806 56.406 57.345 -0.222 0.000 1.226 108 W CB 0.509 29.773 29.460 -0.326 0.000 1.281 108 W HN 0.816 nan 8.180 nan 0.000 0.539 109 N N 5.253 123.400 118.700 -0.922 0.000 2.725 109 N HA -0.302 4.439 4.740 0.001 0.000 0.251 109 N C 0.194 175.392 175.510 -0.520 0.000 1.031 109 N CA 1.397 53.841 53.050 -1.011 0.000 0.720 109 N CB -0.725 36.577 38.487 -1.975 0.000 0.930 109 N HN 0.780 nan 8.380 nan 0.000 0.543 110 N N -1.948 116.560 118.700 -0.320 0.000 2.965 110 N HA -0.169 4.572 4.740 0.001 0.000 0.232 110 N C -0.336 175.082 175.510 -0.153 0.000 0.913 110 N CA 1.480 54.411 53.050 -0.199 0.000 0.981 110 N CB -1.189 37.187 38.487 -0.185 0.000 1.077 110 N HN 0.600 nan 8.380 nan 0.000 0.589 111 S N -1.834 113.765 115.700 -0.168 0.000 3.341 111 S HA 0.749 5.220 4.470 0.001 0.000 0.326 111 S C -0.403 174.126 174.600 -0.119 0.000 1.178 111 S CA 0.428 58.560 58.200 -0.113 0.000 1.002 111 S CB 1.354 64.497 63.200 -0.095 0.000 1.385 111 S HN 0.379 nan 8.310 nan 0.000 0.710 112 T N -1.073 113.417 114.554 -0.106 0.000 2.724 112 T HA 0.646 4.997 4.350 0.001 0.000 0.274 112 T C -0.367 174.212 174.700 -0.203 0.000 0.984 112 T CA -0.379 61.637 62.100 -0.139 0.000 1.024 112 T CB 0.301 69.164 68.868 -0.008 0.000 1.320 112 T HN 0.312 nan 8.240 nan 0.000 0.555 113 F N 0.870 120.888 119.950 0.112 0.000 2.732 113 F HA 0.563 5.091 4.527 0.001 0.000 0.303 113 F C 1.443 177.275 175.800 0.053 0.000 1.110 113 F CA -0.633 57.414 58.000 0.079 0.000 1.355 113 F CB -0.170 38.843 39.000 0.023 0.000 1.081 113 F HN 0.725 nan 8.300 nan 0.000 0.565 114 A N 0.973 123.891 122.820 0.163 0.000 2.478 114 A HA 0.575 4.895 4.320 0.001 0.000 0.327 114 A C 0.428 178.056 177.584 0.074 0.000 1.431 114 A CA -0.224 51.883 52.037 0.116 0.000 1.014 114 A CB -0.297 18.767 19.000 0.107 0.000 1.143 114 A HN 0.440 nan 8.150 nan 0.000 0.532 115 L N 1.183 122.440 121.223 0.056 0.000 2.857 115 L HA 0.223 4.563 4.340 0.001 0.000 0.249 115 L C 1.109 177.956 176.870 -0.039 0.000 1.172 115 L CA 0.119 54.974 54.840 0.025 0.000 0.980 115 L CB 0.219 42.308 42.059 0.050 0.000 1.299 115 L HN 0.561 nan 8.230 nan 0.000 0.535 116 E N -1.090 119.048 120.200 -0.103 0.000 2.307 116 E HA 0.150 4.501 4.350 0.001 0.000 0.195 116 E C 0.292 176.555 176.600 -0.562 0.000 0.975 116 E CA 0.688 56.882 56.400 -0.343 0.000 0.878 116 E CB 0.433 29.864 29.700 -0.448 0.000 0.845 116 E HN 0.305 nan 8.360 nan 0.000 0.488 117 H N 0.000 119.087 119.070 0.029 0.000 2.539 117 H HA 0.000 4.556 4.556 0.001 0.000 0.296 117 H CA 0.000 56.062 56.048 0.022 0.000 1.023 117 H CB 0.000 29.775 29.762 0.022 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496