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 3i4n_1_K DATA FIRST_RESID 1 DATA SEQUENCE MNAPDRFELF LLGEGESKLK IDPDTKAPNA VVITFEKEDH TLGNLIRAEL DATA SEQUENCE LNDRKVLFAA YKVEHPFFAR FKLRIQTTEG YDPKDALKNA CNSIINKLGA DATA SEQUENCE LKTNFETEWN LQTLAA 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 N N 1.647 120.332 118.700 -0.025 0.000 2.413 2 N HA 0.389 5.129 4.740 0.000 0.000 0.207 2 N C -0.669 174.803 175.510 -0.063 0.000 1.206 2 N CA 0.683 53.712 53.050 -0.034 0.000 0.832 2 N CB -0.036 38.439 38.487 -0.020 0.000 1.037 2 N HN 0.493 nan 8.380 nan 0.000 0.467 3 A N 2.666 125.447 122.820 -0.065 0.000 2.484 3 A HA 0.212 4.532 4.320 0.000 0.000 0.268 3 A C -1.276 176.244 177.584 -0.107 0.000 1.114 3 A CA -0.944 51.040 52.037 -0.089 0.000 0.780 3 A CB -0.088 18.874 19.000 -0.063 0.000 1.061 3 A HN 0.133 nan 8.150 nan 0.000 0.505 4 P HA 0.017 nan 4.420 nan 0.000 0.271 4 P C -0.644 176.538 177.300 -0.196 0.000 1.233 4 P CA -0.265 62.733 63.100 -0.171 0.000 0.795 4 P CB 0.540 32.130 31.700 -0.183 0.000 0.936 5 D N 0.759 120.975 120.400 -0.306 0.000 2.312 5 D HA 0.039 4.679 4.640 0.000 0.000 0.252 5 D C 1.513 177.545 176.300 -0.448 0.000 1.150 5 D CA -0.322 53.433 54.000 -0.408 0.000 0.870 5 D CB 0.803 41.192 40.800 -0.685 0.000 1.153 5 D HN 0.173 nan 8.370 nan 0.000 0.457 6 R N 3.099 123.484 120.500 -0.191 0.000 2.162 6 R HA -0.234 4.106 4.340 0.000 0.000 0.245 6 R C 2.077 178.388 176.300 0.019 0.000 1.129 6 R CA 1.524 57.601 56.100 -0.037 0.000 0.940 6 R CB -1.081 29.271 30.300 0.088 0.000 0.875 6 R HN 0.662 nan 8.270 nan 0.000 0.437 7 F N 0.899 120.900 119.950 0.084 0.000 2.529 7 F HA -0.014 4.513 4.527 0.000 0.000 0.297 7 F C 1.269 176.909 175.800 -0.266 0.000 1.114 7 F CA 0.680 58.657 58.000 -0.039 0.000 1.467 7 F CB -0.687 38.185 39.000 -0.214 0.000 1.096 7 F HN 0.041 nan 8.300 nan 0.000 0.586 8 E N 1.100 120.945 120.200 -0.593 0.000 2.515 8 E HA -0.046 4.304 4.350 0.000 0.000 0.201 8 E C 1.798 178.340 176.600 -0.096 0.000 1.071 8 E CA 0.338 56.506 56.400 -0.388 0.000 0.880 8 E CB -0.235 29.199 29.700 -0.444 0.000 0.828 8 E HN 0.603 nan 8.360 nan 0.000 0.540 9 L N -0.327 120.970 121.223 0.123 0.000 2.554 9 L HA 0.058 4.398 4.340 0.000 0.000 0.226 9 L C 1.361 178.487 176.870 0.427 0.000 1.137 9 L CA 0.538 55.542 54.840 0.274 0.000 0.863 9 L CB -0.173 42.065 42.059 0.298 0.000 0.985 9 L HN 0.229 nan 8.230 nan 0.000 0.451 10 F N -3.484 116.504 119.950 0.062 0.000 3.031 10 F HA 0.348 4.875 4.527 0.000 0.000 0.365 10 F C -0.031 175.817 175.800 0.079 0.000 1.128 10 F CA -0.622 57.420 58.000 0.069 0.000 1.068 10 F CB 0.369 39.412 39.000 0.072 0.000 1.280 10 F HN -0.315 nan 8.300 nan 0.000 0.529 11 L N 4.224 125.296 121.223 -0.252 0.000 2.283 11 L HA 0.416 4.756 4.340 0.000 0.000 0.281 11 L C -0.508 176.326 176.870 -0.060 0.000 1.033 11 L CA -0.609 54.124 54.840 -0.178 0.000 0.848 11 L CB 1.159 43.114 42.059 -0.174 0.000 1.226 11 L HN 0.183 nan 8.230 nan 0.000 0.429 12 L N 3.526 124.727 121.223 -0.037 0.000 2.597 12 L HA 0.215 4.555 4.340 0.000 0.000 0.271 12 L C 1.223 178.074 176.870 -0.033 0.000 1.157 12 L CA 0.458 55.279 54.840 -0.032 0.000 0.928 12 L CB -0.138 41.905 42.059 -0.027 0.000 1.216 12 L HN 0.618 nan 8.230 nan 0.000 0.481 13 G N 2.593 111.374 108.800 -0.031 0.000 2.327 13 G HA2 0.399 4.359 3.960 0.000 0.000 0.302 13 G HA3 0.399 4.359 3.960 0.000 0.000 0.302 13 G C -0.375 174.507 174.900 -0.030 0.000 1.113 13 G CA -0.360 44.728 45.100 -0.020 0.000 0.921 13 G HN 0.705 nan 8.290 nan 0.000 0.425 14 E N 0.771 120.955 120.200 -0.027 0.000 5.482 14 E HA -0.132 4.218 4.350 0.000 0.000 0.369 14 E C 0.982 177.564 176.600 -0.031 0.000 1.136 14 E CA 0.812 57.196 56.400 -0.027 0.000 1.145 14 E CB -0.581 29.105 29.700 -0.025 0.000 0.781 14 E HN 1.746 nan 8.360 nan 0.000 0.338 15 G N 3.785 112.568 108.800 -0.029 0.000 2.222 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.234 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.234 15 G C -0.061 174.818 174.900 -0.036 0.000 0.698 15 G CA 1.003 46.084 45.100 -0.031 0.000 1.094 15 G HN 0.539 nan 8.290 nan 0.000 0.316 16 E N 0.793 120.970 120.200 -0.039 0.000 2.956 16 E HA 0.164 4.514 4.350 0.000 0.000 0.353 16 E C 0.087 176.656 176.600 -0.052 0.000 1.131 16 E CA -0.325 56.048 56.400 -0.046 0.000 0.851 16 E CB 0.547 30.219 29.700 -0.048 0.000 1.500 16 E HN 0.488 nan 8.360 nan 0.000 0.384 17 S N 1.470 117.136 115.700 -0.057 0.000 2.558 17 S HA -0.000 4.470 4.470 0.000 0.000 0.288 17 S C 1.560 176.103 174.600 -0.094 0.000 1.318 17 S CA -0.057 58.102 58.200 -0.068 0.000 1.056 17 S CB 0.588 63.746 63.200 -0.071 0.000 0.853 17 S HN 0.300 nan 8.310 nan 0.000 0.505 18 K N 2.699 123.040 120.400 -0.098 0.000 2.000 18 K HA -0.095 4.225 4.320 0.000 0.000 0.218 18 K C 0.781 177.233 176.600 -0.248 0.000 1.053 18 K CA 1.540 57.748 56.287 -0.132 0.000 0.946 18 K CB -0.649 31.786 32.500 -0.109 0.000 0.723 18 K HN 0.625 nan 8.250 nan 0.000 0.446 19 L N 0.245 121.296 121.223 -0.287 0.000 2.416 19 L HA 0.305 4.645 4.340 0.000 0.000 0.262 19 L C 0.262 176.993 176.870 -0.232 0.000 1.093 19 L CA -0.512 54.092 54.840 -0.392 0.000 0.801 19 L CB 0.755 42.572 42.059 -0.403 0.000 1.191 19 L HN 0.052 nan 8.230 nan 0.000 0.459 20 K N 2.371 122.642 120.400 -0.214 0.000 2.610 20 K HA 0.392 4.712 4.320 0.000 0.000 0.274 20 K C -1.850 174.697 176.600 -0.088 0.000 1.049 20 K CA -0.327 55.891 56.287 -0.116 0.000 0.945 20 K CB 1.100 33.547 32.500 -0.089 0.000 1.313 20 K HN 0.515 nan 8.250 nan 0.000 0.463 21 I N 3.490 124.024 120.570 -0.060 0.000 2.354 21 I HA 0.291 4.461 4.170 0.000 0.000 0.286 21 I C -0.516 175.598 176.117 -0.004 0.000 1.007 21 I CA -0.793 60.493 61.300 -0.024 0.000 1.167 21 I CB 1.367 39.355 38.000 -0.020 0.000 1.320 21 I HN 0.338 nan 8.210 nan 0.000 0.458 22 D N 8.557 128.964 120.400 0.011 0.000 2.233 22 D HA 0.266 4.907 4.640 0.000 0.000 0.240 22 D C -2.373 173.942 176.300 0.024 0.000 1.074 22 D CA -1.192 52.817 54.000 0.015 0.000 0.838 22 D CB 2.040 42.851 40.800 0.017 0.000 1.124 22 D HN 0.285 nan 8.370 nan 0.000 0.475 23 P HA -0.012 nan 4.420 nan 0.000 0.269 23 P C -0.022 177.290 177.300 0.019 0.000 1.252 23 P CA -0.223 62.889 63.100 0.020 0.000 0.780 23 P CB 0.794 32.502 31.700 0.014 0.000 0.829 24 D N 3.406 123.820 120.400 0.025 0.000 2.487 24 D HA -0.026 4.614 4.640 0.000 0.000 0.243 24 D C 0.943 177.246 176.300 0.006 0.000 1.154 24 D CA 0.581 54.590 54.000 0.016 0.000 0.876 24 D CB 0.888 41.698 40.800 0.017 0.000 1.161 24 D HN 0.319 nan 8.370 nan 0.000 0.478 25 T N 1.530 116.084 114.554 0.000 0.000 3.037 25 T HA 0.017 4.367 4.350 0.000 0.000 0.252 25 T C 1.636 176.330 174.700 -0.011 0.000 1.073 25 T CA -0.066 62.032 62.100 -0.003 0.000 1.091 25 T CB 0.340 69.207 68.868 -0.001 0.000 0.935 25 T HN 0.309 nan 8.240 nan 0.000 0.488 26 K N 1.941 122.330 120.400 -0.018 0.000 2.147 26 K HA 0.221 4.541 4.320 0.000 0.000 0.205 26 K C 1.230 177.809 176.600 -0.034 0.000 1.049 26 K CA 0.988 57.258 56.287 -0.029 0.000 0.936 26 K CB -0.223 32.253 32.500 -0.041 0.000 0.722 26 K HN 0.547 nan 8.250 nan 0.000 0.446 27 A N 1.631 124.431 122.820 -0.034 0.000 2.437 27 A HA 0.591 4.911 4.320 0.000 0.000 0.288 27 A C -2.608 174.968 177.584 -0.014 0.000 1.201 27 A CA -1.343 50.674 52.037 -0.032 0.000 0.795 27 A CB 1.323 20.291 19.000 -0.054 0.000 1.359 27 A HN -0.084 nan 8.150 nan 0.000 0.435 28 P HA 0.225 nan 4.420 nan 0.000 0.293 28 P C -0.688 176.617 177.300 0.007 0.000 1.291 28 P CA -0.420 62.681 63.100 0.001 0.000 0.867 28 P CB 1.124 32.826 31.700 0.003 0.000 1.074 29 N N 0.847 119.553 118.700 0.010 0.000 2.652 29 N HA -0.195 4.545 4.740 0.000 0.000 0.281 29 N C -1.307 174.209 175.510 0.010 0.000 1.084 29 N CA 1.126 54.182 53.050 0.011 0.000 0.775 29 N CB -1.156 37.338 38.487 0.012 0.000 0.923 29 N HN 0.709 nan 8.380 nan 0.000 0.558 30 A N 0.490 123.321 122.820 0.018 0.000 2.589 30 A HA 0.753 5.073 4.320 0.000 0.000 0.296 30 A C -0.712 176.897 177.584 0.041 0.000 1.062 30 A CA -0.271 51.787 52.037 0.035 0.000 0.686 30 A CB 1.952 20.973 19.000 0.035 0.000 1.282 30 A HN 0.257 nan 8.150 nan 0.000 0.404 31 V N -0.418 119.535 119.914 0.065 0.000 3.103 31 V HA 0.832 4.952 4.120 0.000 0.000 0.311 31 V C -0.884 175.271 176.094 0.102 0.000 1.322 31 V CA -0.756 61.584 62.300 0.067 0.000 1.063 31 V CB 2.054 33.910 31.823 0.055 0.000 1.090 31 V HN 0.973 nan 8.190 nan 0.000 0.462 32 V N 1.691 121.663 119.914 0.097 0.000 2.567 32 V HA 0.500 4.620 4.120 0.000 0.000 0.298 32 V C -0.901 175.266 176.094 0.122 0.000 1.047 32 V CA -0.121 62.258 62.300 0.131 0.000 0.880 32 V CB 1.652 33.542 31.823 0.112 0.000 1.009 32 V HN 0.648 nan 8.190 nan 0.000 0.429 33 I N 3.230 123.913 120.570 0.189 0.000 2.392 33 I HA 0.433 4.603 4.170 0.000 0.000 0.295 33 I C 0.319 176.542 176.117 0.177 0.000 0.985 33 I CA -0.281 61.092 61.300 0.122 0.000 1.221 33 I CB 1.979 40.047 38.000 0.113 0.000 1.366 33 I HN 0.434 nan 8.210 nan 0.000 0.467 34 T N 6.351 120.902 114.554 -0.004 0.000 2.738 34 T HA 0.408 4.759 4.350 0.000 0.000 0.298 34 T C -0.450 174.151 174.700 -0.166 0.000 0.962 34 T CA -0.197 61.904 62.100 0.001 0.000 0.972 34 T CB -0.102 68.755 68.868 -0.018 0.000 0.928 34 T HN 0.103 nan 8.240 nan 0.000 0.474 35 F N 3.227 122.926 119.950 -0.418 0.000 2.390 35 F HA 0.324 4.851 4.527 0.000 0.000 0.361 35 F C 1.025 176.591 175.800 -0.390 0.000 1.124 35 F CA -1.020 56.650 58.000 -0.549 0.000 1.149 35 F CB 0.674 38.919 39.000 -1.258 0.000 1.160 35 F HN 0.319 nan 8.300 nan 0.000 0.501 36 E N 3.931 124.064 120.200 -0.113 0.000 2.283 36 E HA 0.167 4.517 4.350 0.000 0.000 0.278 36 E C -0.001 176.595 176.600 -0.006 0.000 1.027 36 E CA -0.480 55.886 56.400 -0.056 0.000 0.843 36 E CB 0.875 30.540 29.700 -0.059 0.000 1.062 36 E HN 0.292 nan 8.360 nan 0.000 0.401 37 K N 2.001 122.417 120.400 0.026 0.000 3.689 37 K HA -0.195 4.125 4.320 0.000 0.000 0.276 37 K C -0.251 176.424 176.600 0.125 0.000 0.932 37 K CA 0.848 57.185 56.287 0.084 0.000 0.758 37 K CB -1.052 31.498 32.500 0.083 0.000 1.500 37 K HN 0.498 nan 8.250 nan 0.000 0.448 38 E N 0.056 120.336 120.200 0.134 0.000 2.429 38 E HA 0.413 4.763 4.350 0.000 0.000 0.280 38 E C -0.239 176.544 176.600 0.306 0.000 1.068 38 E CA -0.410 56.119 56.400 0.215 0.000 0.837 38 E CB 1.805 31.650 29.700 0.241 0.000 1.357 38 E HN 0.357 nan 8.360 nan 0.000 0.455 39 D N -1.382 119.228 120.400 0.350 0.000 3.557 39 D HA 0.134 4.774 4.640 0.000 0.000 0.331 39 D C 0.886 177.168 176.300 -0.028 0.000 1.442 39 D CA -0.298 53.804 54.000 0.170 0.000 0.971 39 D CB 0.006 40.812 40.800 0.011 0.000 1.423 39 D HN 0.363 nan 8.370 nan 0.000 0.604 40 H N 0.155 119.239 119.070 0.025 0.000 2.353 40 H HA -0.093 4.463 4.556 0.000 0.000 0.298 40 H C 1.717 177.046 175.328 0.001 0.000 1.103 40 H CA 2.241 58.305 56.048 0.027 0.000 1.293 40 H CB -0.682 29.102 29.762 0.037 0.000 1.372 40 H HN 0.430 nan 8.280 nan 0.000 0.501 41 T N 1.622 116.258 114.554 0.137 0.000 2.565 41 T HA -0.206 4.144 4.350 0.000 0.000 0.265 41 T C 2.275 177.003 174.700 0.048 0.000 1.082 41 T CA 1.855 64.000 62.100 0.075 0.000 1.173 41 T CB -0.543 68.368 68.868 0.071 0.000 0.864 41 T HN 0.263 nan 8.240 nan 0.000 0.425 42 L N -0.260 121.010 121.223 0.079 0.000 2.084 42 L HA 0.182 4.522 4.340 0.000 0.000 0.202 42 L C 2.643 179.485 176.870 -0.047 0.000 1.074 42 L CA 1.441 56.328 54.840 0.079 0.000 0.757 42 L CB -1.113 41.073 42.059 0.212 0.000 0.918 42 L HN 0.400 nan 8.230 nan 0.000 0.444 43 G N 0.433 109.100 108.800 -0.222 0.000 2.777 43 G HA2 -0.489 3.471 3.960 0.000 0.000 0.217 43 G HA3 -0.489 3.471 3.960 0.000 0.000 0.217 43 G C 1.231 175.804 174.900 -0.546 0.000 1.295 43 G CA 1.308 46.033 45.100 -0.625 0.000 0.800 43 G HN 0.538 nan 8.290 nan 0.000 0.637 44 N N 0.105 118.489 118.700 -0.527 0.000 2.182 44 N HA -0.148 4.592 4.740 0.000 0.000 0.192 44 N C 2.007 177.269 175.510 -0.413 0.000 1.007 44 N CA 1.619 54.262 53.050 -0.678 0.000 0.873 44 N CB -0.305 38.002 38.487 -0.299 0.000 0.998 44 N HN 0.287 nan 8.380 nan 0.000 0.436 45 L N 0.057 121.129 121.223 -0.252 0.000 2.179 45 L HA 0.224 4.564 4.340 0.000 0.000 0.208 45 L C 1.753 178.538 176.870 -0.142 0.000 1.096 45 L CA 1.162 55.907 54.840 -0.159 0.000 0.779 45 L CB -0.293 41.714 42.059 -0.087 0.000 0.922 45 L HN 0.270 nan 8.230 nan 0.000 0.443 46 I N -1.180 119.297 120.570 -0.155 0.000 2.928 46 I HA -0.106 4.064 4.170 0.000 0.000 0.266 46 I C 2.356 178.385 176.117 -0.146 0.000 1.234 46 I CA 0.134 61.379 61.300 -0.092 0.000 1.483 46 I CB -0.364 37.613 38.000 -0.038 0.000 1.097 46 I HN 0.249 nan 8.210 nan 0.000 0.455 47 R N 1.591 121.927 120.500 -0.273 0.000 2.057 47 R HA -0.012 4.328 4.340 0.000 0.000 0.229 47 R C 2.286 178.448 176.300 -0.230 0.000 1.136 47 R CA 1.676 57.587 56.100 -0.316 0.000 0.952 47 R CB -0.693 29.274 30.300 -0.555 0.000 0.848 47 R HN 0.288 nan 8.270 nan 0.000 0.430 48 A N 1.784 124.474 122.820 -0.215 0.000 1.837 48 A HA -0.194 4.126 4.320 0.000 0.000 0.216 48 A C 2.007 179.528 177.584 -0.107 0.000 1.210 48 A CA 1.787 53.733 52.037 -0.151 0.000 0.632 48 A CB -0.731 18.191 19.000 -0.131 0.000 0.843 48 A HN 0.327 nan 8.150 nan 0.000 0.448 49 E N -0.302 119.848 120.200 -0.082 0.000 2.130 49 E HA -0.184 4.166 4.350 0.000 0.000 0.196 49 E C 2.010 178.587 176.600 -0.039 0.000 0.998 49 E CA 0.949 57.321 56.400 -0.047 0.000 0.806 49 E CB -0.519 29.164 29.700 -0.028 0.000 0.738 49 E HN 0.627 nan 8.360 nan 0.000 0.459 50 L N 0.239 121.430 121.223 -0.054 0.000 2.131 50 L HA -0.144 4.196 4.340 0.000 0.000 0.210 50 L C 1.798 178.630 176.870 -0.063 0.000 1.092 50 L CA 0.529 55.343 54.840 -0.043 0.000 0.759 50 L CB -0.006 42.020 42.059 -0.055 0.000 0.903 50 L HN 0.121 nan 8.230 nan 0.000 0.435 51 L N 0.119 121.286 121.223 -0.093 0.000 2.682 51 L HA 0.035 4.375 4.340 0.000 0.000 0.240 51 L C 1.344 178.178 176.870 -0.061 0.000 1.178 51 L CA 0.740 55.520 54.840 -0.100 0.000 0.970 51 L CB -0.878 41.099 42.059 -0.138 0.000 1.179 51 L HN 0.235 nan 8.230 nan 0.000 0.435 52 N N -1.468 117.211 118.700 -0.036 0.000 2.460 52 N HA -0.001 4.739 4.740 0.000 0.000 0.193 52 N C 0.150 175.664 175.510 0.007 0.000 1.080 52 N CA 0.006 53.046 53.050 -0.016 0.000 0.869 52 N CB 0.328 38.807 38.487 -0.013 0.000 1.201 52 N HN 0.287 nan 8.380 nan 0.000 0.457 53 D N 2.248 122.661 120.400 0.022 0.000 2.426 53 D HA -0.048 4.593 4.640 0.000 0.000 0.261 53 D C 1.077 177.412 176.300 0.057 0.000 1.245 53 D CA 0.046 54.085 54.000 0.065 0.000 0.917 53 D CB 0.754 41.613 40.800 0.099 0.000 1.123 53 D HN -0.091 nan 8.370 nan 0.000 0.508 54 R N 3.283 123.820 120.500 0.063 0.000 2.127 54 R HA -0.111 4.229 4.340 0.000 0.000 0.238 54 R C 1.426 177.771 176.300 0.074 0.000 1.134 54 R CA 0.768 56.900 56.100 0.054 0.000 0.975 54 R CB -0.122 30.207 30.300 0.049 0.000 0.865 54 R HN 0.470 nan 8.270 nan 0.000 0.447 55 K N 0.878 121.361 120.400 0.138 0.000 2.589 55 K HA 0.056 4.376 4.320 0.000 0.000 0.192 55 K C -0.136 176.488 176.600 0.039 0.000 1.029 55 K CA 0.124 56.526 56.287 0.191 0.000 1.031 55 K CB 0.122 32.938 32.500 0.525 0.000 0.821 55 K HN -0.063 nan 8.250 nan 0.000 0.502 56 V N 2.271 122.188 119.914 0.005 0.000 2.350 56 V HA 0.109 4.229 4.120 0.000 0.000 0.276 56 V C 1.440 177.525 176.094 -0.015 0.000 1.028 56 V CA -0.154 62.113 62.300 -0.055 0.000 0.860 56 V CB 1.321 33.108 31.823 -0.059 0.000 0.990 56 V HN 0.131 nan 8.190 nan 0.000 0.453 57 L N 4.594 125.821 121.223 0.006 0.000 2.102 57 L HA 0.221 4.561 4.340 0.000 0.000 0.202 57 L C 0.422 177.375 176.870 0.138 0.000 1.076 57 L CA 1.412 56.290 54.840 0.064 0.000 0.761 57 L CB 0.042 42.142 42.059 0.068 0.000 0.921 57 L HN 0.519 nan 8.230 nan 0.000 0.444 58 F N -0.287 119.648 119.950 -0.024 0.000 2.578 58 F HA 0.689 5.216 4.527 0.000 0.000 0.311 58 F C -1.041 174.753 175.800 -0.009 0.000 1.094 58 F CA -0.922 57.071 58.000 -0.012 0.000 0.923 58 F CB 1.714 40.713 39.000 -0.002 0.000 1.230 58 F HN -0.230 nan 8.300 nan 0.000 0.450 59 A N 3.851 125.950 122.820 -1.201 0.000 2.500 59 A HA 0.905 5.225 4.320 0.000 0.000 0.291 59 A C -1.780 175.268 177.584 -0.893 0.000 1.048 59 A CA 0.139 51.731 52.037 -0.740 0.000 0.791 59 A CB 0.793 19.583 19.000 -0.351 0.000 1.309 59 A HN 1.883 nan 8.150 nan 0.000 0.397 60 A N 1.555 124.096 122.820 -0.466 0.000 2.586 60 A HA 0.922 5.242 4.320 0.000 0.000 0.291 60 A C -1.065 176.610 177.584 0.153 0.000 1.062 60 A CA -0.031 51.914 52.037 -0.152 0.000 0.666 60 A CB 0.612 19.619 19.000 0.012 0.000 1.281 60 A HN 2.226 nan 8.150 nan 0.000 0.421 61 Y N -0.434 119.848 120.300 -0.030 0.000 2.896 61 Y HA 0.877 5.427 4.550 0.000 0.000 0.317 61 Y C -1.069 174.838 175.900 0.011 0.000 1.444 61 Y CA -0.948 57.145 58.100 -0.011 0.000 1.084 61 Y CB 1.546 39.889 38.460 -0.195 0.000 1.382 61 Y HN 1.013 nan 8.280 nan 0.000 0.471 62 K N 0.370 120.518 120.400 -0.420 0.000 2.712 62 K HA 0.443 4.763 4.320 0.000 0.000 0.274 62 K C -1.988 174.437 176.600 -0.291 0.000 1.025 62 K CA -0.846 55.208 56.287 -0.388 0.000 0.904 62 K CB 1.707 34.173 32.500 -0.057 0.000 1.392 62 K HN 0.867 nan 8.250 nan 0.000 0.392 63 V N 0.210 119.963 119.914 -0.269 0.000 2.432 63 V HA 0.250 4.370 4.120 0.000 0.000 0.271 63 V C 1.135 177.211 176.094 -0.030 0.000 1.046 63 V CA -0.279 61.944 62.300 -0.129 0.000 0.945 63 V CB 1.255 32.978 31.823 -0.167 0.000 0.992 63 V HN 0.882 nan 8.190 nan 0.000 0.471 64 E N 2.620 122.839 120.200 0.030 0.000 2.097 64 E HA -0.145 4.205 4.350 0.000 0.000 0.196 64 E C 0.498 177.126 176.600 0.048 0.000 1.000 64 E CA 2.211 58.633 56.400 0.037 0.000 0.804 64 E CB -0.056 29.679 29.700 0.059 0.000 0.740 64 E HN 1.071 nan 8.360 nan 0.000 0.454 65 H N -2.527 116.492 119.070 -0.084 0.000 3.136 65 H HA 0.048 4.604 4.556 0.000 0.000 0.313 65 H C -2.293 173.010 175.328 -0.041 0.000 1.103 65 H CA -0.730 55.231 56.048 -0.144 0.000 1.437 65 H CB 1.560 31.131 29.762 -0.318 0.000 2.063 65 H HN -0.241 nan 8.280 nan 0.000 0.495 66 P HA -0.202 nan 4.420 nan 0.000 0.221 66 P C 1.030 178.597 177.300 0.445 0.000 1.141 66 P CA 1.367 64.503 63.100 0.060 0.000 0.794 66 P CB -0.024 31.618 31.700 -0.096 0.000 0.764 67 F N -1.451 118.796 119.950 0.494 0.000 2.367 67 F HA 0.080 4.607 4.527 0.000 0.000 0.298 67 F C 1.457 177.649 175.800 0.653 0.000 1.094 67 F CA -0.064 58.215 58.000 0.464 0.000 1.409 67 F CB -0.001 39.184 39.000 0.308 0.000 1.064 67 F HN -0.222 nan 8.300 nan 0.000 0.528 68 F N 0.182 120.331 119.950 0.331 0.000 2.458 68 F HA 0.490 5.017 4.527 0.000 0.000 0.336 68 F C 0.304 176.175 175.800 0.119 0.000 1.114 68 F CA -1.483 56.615 58.000 0.162 0.000 0.987 68 F CB 1.228 40.297 39.000 0.115 0.000 1.130 68 F HN -0.343 nan 8.300 nan 0.000 0.458 69 A N 5.820 128.778 122.820 0.231 0.000 2.666 69 A HA 0.515 4.835 4.320 0.000 0.000 0.301 69 A C -0.032 177.630 177.584 0.130 0.000 1.470 69 A CA -0.156 51.975 52.037 0.157 0.000 1.159 69 A CB -0.542 18.533 19.000 0.125 0.000 1.116 69 A HN 0.968 nan 8.150 nan 0.000 0.548 70 R N 0.458 121.042 120.500 0.141 0.000 2.752 70 R HA 0.773 5.113 4.340 0.000 0.000 0.277 70 R C -1.222 175.168 176.300 0.151 0.000 1.024 70 R CA -0.815 55.334 56.100 0.081 0.000 0.866 70 R CB 0.855 31.216 30.300 0.102 0.000 1.278 70 R HN 1.026 nan 8.270 nan 0.000 0.473 71 F N -2.038 117.933 119.950 0.034 0.000 2.714 71 F HA 0.518 5.045 4.527 0.000 0.000 0.313 71 F C -1.905 173.934 175.800 0.065 0.000 1.104 71 F CA -1.206 56.754 58.000 -0.066 0.000 1.005 71 F CB 1.333 40.159 39.000 -0.289 0.000 1.268 71 F HN 0.500 nan 8.300 nan 0.000 0.449 72 K N 2.359 122.957 120.400 0.329 0.000 2.110 72 K HA 0.742 5.062 4.320 0.000 0.000 0.263 72 K C -1.675 175.189 176.600 0.440 0.000 0.975 72 K CA -1.120 55.360 56.287 0.321 0.000 0.895 72 K CB 2.215 34.832 32.500 0.194 0.000 1.060 72 K HN 0.713 nan 8.250 nan 0.000 0.448 73 L N 2.591 124.091 121.223 0.461 0.000 2.372 73 L HA 0.375 4.715 4.340 0.000 0.000 0.274 73 L C -0.920 176.143 176.870 0.321 0.000 0.988 73 L CA -0.366 54.724 54.840 0.415 0.000 0.833 73 L CB 1.480 43.829 42.059 0.484 0.000 1.236 73 L HN 0.542 nan 8.230 nan 0.000 0.410 74 R N 5.994 126.667 120.500 0.289 0.000 2.294 74 R HA 0.738 5.079 4.340 0.000 0.000 0.319 74 R C -1.460 175.008 176.300 0.280 0.000 0.984 74 R CA -0.434 55.845 56.100 0.300 0.000 0.861 74 R CB 0.687 31.222 30.300 0.392 0.000 1.104 74 R HN 0.786 nan 8.270 nan 0.000 0.451 75 I N 3.733 124.433 120.570 0.215 0.000 2.478 75 I HA 0.287 4.457 4.170 0.000 0.000 0.287 75 I C -0.688 175.500 176.117 0.118 0.000 1.042 75 I CA -0.792 60.592 61.300 0.139 0.000 1.067 75 I CB 2.092 40.138 38.000 0.076 0.000 1.233 75 I HN 0.575 nan 8.210 nan 0.000 0.431 76 Q N 4.668 124.544 119.800 0.126 0.000 2.377 76 Q HA 0.744 5.084 4.340 0.000 0.000 0.271 76 Q C -1.129 174.864 176.000 -0.013 0.000 1.077 76 Q CA -0.487 55.362 55.803 0.075 0.000 0.820 76 Q CB 2.805 31.627 28.738 0.141 0.000 1.347 76 Q HN 0.835 nan 8.270 nan 0.000 0.444 77 T N -1.299 113.216 114.554 -0.066 0.000 2.812 77 T HA 0.398 4.748 4.350 0.000 0.000 0.294 77 T C -0.464 174.204 174.700 -0.053 0.000 1.159 77 T CA -0.782 61.233 62.100 -0.142 0.000 1.008 77 T CB 1.324 69.937 68.868 -0.425 0.000 1.289 77 T HN 0.421 nan 8.240 nan 0.000 0.514 78 T N 2.246 116.792 114.554 -0.013 0.000 2.761 78 T HA 0.198 4.548 4.350 0.000 0.000 0.287 78 T C 0.507 175.262 174.700 0.091 0.000 0.931 78 T CA 0.053 62.193 62.100 0.067 0.000 1.164 78 T CB -0.082 68.864 68.868 0.130 0.000 0.876 78 T HN 0.782 nan 8.240 nan 0.000 0.534 79 E N 2.254 122.492 120.200 0.063 0.000 2.636 79 E HA 0.011 4.361 4.350 0.000 0.000 0.278 79 E C 1.528 178.188 176.600 0.100 0.000 1.064 79 E CA 1.457 57.897 56.400 0.066 0.000 1.011 79 E CB -0.213 29.515 29.700 0.047 0.000 1.029 79 E HN 0.832 nan 8.360 nan 0.000 0.463 80 G N 2.607 111.461 108.800 0.091 0.000 2.458 80 G HA2 -0.374 3.586 3.960 0.000 0.000 0.237 80 G HA3 -0.374 3.586 3.960 0.000 0.000 0.237 80 G C -0.005 174.991 174.900 0.160 0.000 1.113 80 G CA 0.477 45.635 45.100 0.098 0.000 0.655 80 G HN 0.718 nan 8.290 nan 0.000 0.513 81 Y N 2.730 123.042 120.300 0.021 0.000 2.404 81 Y HA 0.473 5.023 4.550 0.000 0.000 0.344 81 Y C -0.332 175.584 175.900 0.027 0.000 0.995 81 Y CA -0.812 57.301 58.100 0.022 0.000 1.201 81 Y CB 0.743 39.217 38.460 0.023 0.000 1.151 81 Y HN 0.199 nan 8.280 nan 0.000 0.517 82 D N 9.881 130.500 120.400 0.364 0.000 2.325 82 D HA 0.080 4.720 4.640 0.000 0.000 0.251 82 D C -1.577 174.739 176.300 0.028 0.000 1.196 82 D CA -2.130 51.950 54.000 0.134 0.000 0.866 82 D CB 1.801 42.676 40.800 0.125 0.000 1.101 82 D HN 0.406 nan 8.370 nan 0.000 0.476 83 P HA -0.241 nan 4.420 nan 0.000 0.218 83 P C 1.015 178.307 177.300 -0.014 0.000 1.150 83 P CA 1.283 64.296 63.100 -0.144 0.000 0.841 83 P CB 0.431 32.088 31.700 -0.071 0.000 0.784 84 K N -0.104 120.318 120.400 0.037 0.000 2.034 84 K HA -0.186 4.134 4.320 0.000 0.000 0.214 84 K C 1.922 178.580 176.600 0.096 0.000 1.051 84 K CA 1.886 58.211 56.287 0.063 0.000 0.931 84 K CB -0.709 31.825 32.500 0.057 0.000 0.715 84 K HN 0.222 nan 8.250 nan 0.000 0.446 85 D N 0.695 121.186 120.400 0.151 0.000 2.116 85 D HA -0.182 4.458 4.640 0.000 0.000 0.193 85 D C 1.962 178.401 176.300 0.232 0.000 0.998 85 D CA 1.472 55.598 54.000 0.209 0.000 0.836 85 D CB -0.235 40.748 40.800 0.306 0.000 0.951 85 D HN 0.256 nan 8.370 nan 0.000 0.449 86 A N 1.201 124.170 122.820 0.248 0.000 1.892 86 A HA -0.199 4.121 4.320 0.000 0.000 0.218 86 A C 2.217 179.868 177.584 0.112 0.000 1.188 86 A CA 1.341 53.485 52.037 0.179 0.000 0.631 86 A CB -0.794 18.175 19.000 -0.051 0.000 0.822 86 A HN 0.247 nan 8.150 nan 0.000 0.447 87 L N -0.309 120.969 121.223 0.091 0.000 2.046 87 L HA -0.137 4.203 4.340 0.000 0.000 0.208 87 L C 2.206 179.138 176.870 0.104 0.000 1.077 87 L CA 2.259 57.161 54.840 0.104 0.000 0.747 87 L CB -0.630 41.506 42.059 0.128 0.000 0.896 87 L HN 0.342 nan 8.230 nan 0.000 0.432 88 K N -0.286 120.174 120.400 0.100 0.000 1.987 88 K HA -0.212 4.108 4.320 0.000 0.000 0.216 88 K C 1.967 178.614 176.600 0.078 0.000 1.051 88 K CA 1.939 58.277 56.287 0.084 0.000 0.942 88 K CB -0.404 32.144 32.500 0.079 0.000 0.722 88 K HN 0.477 nan 8.250 nan 0.000 0.444 89 N N 0.725 119.477 118.700 0.087 0.000 2.013 89 N HA -0.199 4.541 4.740 0.000 0.000 0.195 89 N C 1.904 177.451 175.510 0.063 0.000 1.051 89 N CA 1.543 54.637 53.050 0.072 0.000 0.851 89 N CB -0.625 37.914 38.487 0.087 0.000 1.044 89 N HN 0.225 nan 8.380 nan 0.000 0.422 90 A N 1.146 124.007 122.820 0.068 0.000 2.009 90 A HA -0.246 4.074 4.320 0.000 0.000 0.222 90 A C 2.754 180.363 177.584 0.043 0.000 1.175 90 A CA 1.738 53.803 52.037 0.048 0.000 0.651 90 A CB -1.174 17.850 19.000 0.041 0.000 0.815 90 A HN 0.499 nan 8.150 nan 0.000 0.459 91 C N -0.564 118.771 119.300 0.058 0.000 2.548 91 C HA -0.094 4.366 4.460 0.000 0.000 0.284 91 C C 2.660 177.677 174.990 0.045 0.000 1.252 91 C CA 1.021 60.075 59.018 0.059 0.000 1.725 91 C CB -1.463 26.323 27.740 0.076 0.000 2.098 91 C HN 0.702 nan 8.230 nan 0.000 0.471 92 N N 0.963 119.689 118.700 0.043 0.000 2.132 92 N HA -0.174 4.566 4.740 0.000 0.000 0.191 92 N C 1.854 177.380 175.510 0.027 0.000 1.015 92 N CA 1.721 54.791 53.050 0.034 0.000 0.864 92 N CB -0.708 37.798 38.487 0.032 0.000 1.006 92 N HN 0.533 nan 8.380 nan 0.000 0.430 93 S N 1.110 116.826 115.700 0.027 0.000 2.372 93 S HA -0.101 4.369 4.470 0.000 0.000 0.227 93 S C 2.022 176.631 174.600 0.015 0.000 1.044 93 S CA 0.914 59.125 58.200 0.019 0.000 1.050 93 S CB -0.199 63.013 63.200 0.019 0.000 0.901 93 S HN 0.260 nan 8.310 nan 0.000 0.447 94 I N 1.071 121.650 120.570 0.016 0.000 2.315 94 I HA -0.152 4.018 4.170 0.000 0.000 0.248 94 I C 2.142 178.267 176.117 0.013 0.000 1.117 94 I CA 1.096 62.402 61.300 0.010 0.000 1.404 94 I CB -0.434 37.573 38.000 0.011 0.000 1.071 94 I HN 0.353 nan 8.210 nan 0.000 0.419 95 I N 0.750 121.332 120.570 0.020 0.000 2.113 95 I HA -0.305 3.865 4.170 0.000 0.000 0.238 95 I C 2.290 178.417 176.117 0.016 0.000 1.070 95 I CA 1.456 62.767 61.300 0.019 0.000 1.332 95 I CB -0.810 37.204 38.000 0.024 0.000 1.044 95 I HN 0.283 nan 8.210 nan 0.000 0.402 96 N N 1.313 120.023 118.700 0.017 0.000 2.094 96 N HA -0.200 4.540 4.740 0.000 0.000 0.191 96 N C 1.799 177.318 175.510 0.015 0.000 1.023 96 N CA 1.492 54.551 53.050 0.016 0.000 0.857 96 N CB -0.232 38.265 38.487 0.015 0.000 1.013 96 N HN 0.463 nan 8.380 nan 0.000 0.426 97 K N 0.926 121.334 120.400 0.012 0.000 1.985 97 K HA -0.035 4.285 4.320 0.000 0.000 0.210 97 K C 2.327 178.933 176.600 0.011 0.000 1.047 97 K CA 0.770 57.063 56.287 0.010 0.000 0.932 97 K CB -0.324 32.178 32.500 0.004 0.000 0.716 97 K HN 0.096 nan 8.250 nan 0.000 0.439 98 L N 0.508 121.735 121.223 0.007 0.000 1.971 98 L HA -0.214 4.126 4.340 0.000 0.000 0.215 98 L C 2.601 179.479 176.870 0.014 0.000 1.072 98 L CA 1.667 56.510 54.840 0.004 0.000 0.758 98 L CB -1.328 40.731 42.059 -0.000 0.000 0.889 98 L HN 0.431 nan 8.230 nan 0.000 0.433 99 G N -0.261 108.549 108.800 0.016 0.000 2.719 99 G HA2 -0.399 3.561 3.960 0.000 0.000 0.219 99 G HA3 -0.399 3.561 3.960 0.000 0.000 0.219 99 G C 1.696 176.613 174.900 0.028 0.000 1.234 99 G CA 1.476 46.589 45.100 0.021 0.000 0.788 99 G HN 0.531 nan 8.290 nan 0.000 0.619 100 A N 0.403 123.239 122.820 0.027 0.000 1.892 100 A HA -0.045 4.275 4.320 0.000 0.000 0.218 100 A C 2.490 180.100 177.584 0.044 0.000 1.188 100 A CA 1.881 53.937 52.037 0.032 0.000 0.631 100 A CB -0.605 18.411 19.000 0.026 0.000 0.822 100 A HN 0.584 nan 8.150 nan 0.000 0.447 101 L N -0.496 120.751 121.223 0.040 0.000 2.081 101 L HA -0.250 4.090 4.340 0.000 0.000 0.212 101 L C 2.530 179.452 176.870 0.086 0.000 1.080 101 L CA 2.473 57.345 54.840 0.054 0.000 0.754 101 L CB -0.274 41.801 42.059 0.027 0.000 0.893 101 L HN 0.534 nan 8.230 nan 0.000 0.433 102 K N -0.984 119.457 120.400 0.068 0.000 2.002 102 K HA -0.189 4.132 4.320 0.000 0.000 0.209 102 K C 1.919 178.596 176.600 0.129 0.000 1.048 102 K CA 2.077 58.422 56.287 0.096 0.000 0.930 102 K CB -0.278 32.254 32.500 0.053 0.000 0.714 102 K HN 0.315 nan 8.250 nan 0.000 0.438 103 T N 1.435 116.039 114.554 0.083 0.000 2.653 103 T HA -0.156 4.194 4.350 0.000 0.000 0.268 103 T C 1.524 176.271 174.700 0.079 0.000 1.035 103 T CA 2.061 64.203 62.100 0.070 0.000 1.154 103 T CB -0.423 68.474 68.868 0.048 0.000 0.862 103 T HN 0.369 nan 8.240 nan 0.000 0.441 104 N N 0.385 119.139 118.700 0.091 0.000 2.244 104 N HA 0.031 4.771 4.740 0.000 0.000 0.183 104 N C 1.368 176.952 175.510 0.123 0.000 1.016 104 N CA 0.556 53.660 53.050 0.090 0.000 0.866 104 N CB -0.425 38.113 38.487 0.084 0.000 0.980 104 N HN 0.389 nan 8.380 nan 0.000 0.430 105 F N 1.781 121.753 119.950 0.037 0.000 2.234 105 F HA 0.005 4.532 4.527 0.000 0.000 0.299 105 F C 1.762 177.618 175.800 0.094 0.000 1.087 105 F CA 1.179 59.211 58.000 0.053 0.000 1.340 105 F CB -0.019 38.990 39.000 0.014 0.000 1.031 105 F HN 0.054 nan 8.300 nan 0.000 0.500 106 E N -0.652 119.553 120.200 0.007 0.000 2.152 106 E HA -0.130 4.220 4.350 0.000 0.000 0.192 106 E C 2.097 178.690 176.600 -0.012 0.000 0.983 106 E CA 1.400 57.781 56.400 -0.032 0.000 0.818 106 E CB -0.360 29.375 29.700 0.059 0.000 0.758 106 E HN 0.333 nan 8.360 nan 0.000 0.467 107 T N 1.646 116.199 114.554 -0.002 0.000 2.607 107 T HA -0.182 4.168 4.350 0.000 0.000 0.267 107 T C 1.655 176.338 174.700 -0.028 0.000 1.049 107 T CA 1.358 63.457 62.100 -0.002 0.000 1.162 107 T CB -0.198 68.675 68.868 0.009 0.000 0.863 107 T HN 0.131 nan 8.240 nan 0.000 0.424 108 E N 0.251 120.417 120.200 -0.056 0.000 2.070 108 E HA -0.160 4.190 4.350 0.000 0.000 0.197 108 E C 1.924 178.463 176.600 -0.102 0.000 1.004 108 E CA 0.940 57.293 56.400 -0.078 0.000 0.805 108 E CB -0.502 29.149 29.700 -0.082 0.000 0.744 108 E HN 0.660 nan 8.360 nan 0.000 0.451 109 W N 2.300 123.378 121.300 -0.370 0.000 2.335 109 W HA -0.190 4.470 4.660 0.000 0.000 0.311 109 W C 1.510 177.925 176.519 -0.173 0.000 1.213 109 W CA 1.430 58.575 57.345 -0.333 0.000 1.274 109 W CB -0.268 28.912 29.460 -0.468 0.000 1.148 109 W HN 0.091 nan 8.180 nan 0.000 0.498 110 N N 1.148 119.844 118.700 -0.006 0.000 2.205 110 N HA -0.158 4.582 4.740 0.000 0.000 0.186 110 N C 1.099 176.526 175.510 -0.138 0.000 1.015 110 N CA 1.488 54.504 53.050 -0.057 0.000 0.862 110 N CB -0.701 37.794 38.487 0.014 0.000 0.986 110 N HN 0.273 nan 8.380 nan 0.000 0.429 111 L N 1.118 122.262 121.223 -0.131 0.000 2.796 111 L HA 0.283 4.623 4.340 0.000 0.000 0.235 111 L C 0.179 176.943 176.870 -0.177 0.000 1.344 111 L CA -0.080 54.686 54.840 -0.124 0.000 1.245 111 L CB -0.196 41.815 42.059 -0.080 0.000 1.556 111 L HN -0.080 nan 8.230 nan 0.000 0.423 112 Q N 0.081 119.723 119.800 -0.263 0.000 2.626 112 Q HA 0.698 5.038 4.340 0.000 0.000 0.300 112 Q C -0.812 175.009 176.000 -0.297 0.000 0.988 112 Q CA -0.599 55.020 55.803 -0.306 0.000 0.761 112 Q CB 3.083 31.534 28.738 -0.478 0.000 1.494 112 Q HN 0.183 nan 8.270 nan 0.000 0.439 113 T N 0.501 114.899 114.554 -0.261 0.000 3.003 113 T HA 0.646 4.996 4.350 0.000 0.000 0.354 113 T C -1.656 172.950 174.700 -0.156 0.000 1.651 113 T CA -0.527 61.453 62.100 -0.201 0.000 1.103 113 T CB 1.533 70.320 68.868 -0.135 0.000 1.450 113 T HN 0.517 nan 8.240 nan 0.000 0.484 114 L N 1.125 122.273 121.223 -0.126 0.000 2.921 114 L HA 0.736 5.076 4.340 0.000 0.000 0.261 114 L C -1.719 175.118 176.870 -0.055 0.000 0.984 114 L CA -0.401 54.390 54.840 -0.081 0.000 0.951 114 L CB 1.349 43.362 42.059 -0.076 0.000 1.495 114 L HN 0.875 nan 8.230 nan 0.000 0.414 115 A N 2.595 125.395 122.820 -0.033 0.000 2.399 115 A HA 0.981 5.301 4.320 0.000 0.000 0.327 115 A C -0.506 177.075 177.584 -0.006 0.000 1.367 115 A CA 0.473 52.499 52.037 -0.019 0.000 0.842 115 A CB 0.585 19.575 19.000 -0.017 0.000 1.142 115 A HN 1.339 nan 8.150 nan 0.000 0.495 116 A N 0.000 122.822 122.820 0.003 0.000 2.254 116 A HA 0.000 4.320 4.320 0.000 0.000 0.244 116 A CA 0.000 52.045 52.037 0.014 0.000 0.836 116 A CB 0.000 19.010 19.000 0.017 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486