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 2q22_1_A DATA FIRST_RESID 8 DATA SEQUENCE NLTTADAKKI LNKFNCLDIA PILKPSEKES VRRALILITK LSDYQILGIC DATA SEQUENCE ADTADEGLLA XKTYSHALGY EVPXDLPVVE GPVYIKLNGK NGLCYLDSYA DATA SEQUENCE GHHRGVLVSC QSYYEGGINE XYGHLPLDLF V 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.505 175.510 -0.008 0.000 1.280 8 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 8 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 9 L N 2.045 123.262 121.223 -0.009 0.000 2.295 9 L HA 0.791 5.130 4.340 -0.001 0.000 0.285 9 L C 1.236 178.101 176.870 -0.010 0.000 1.035 9 L CA -0.161 54.673 54.840 -0.010 0.000 0.806 9 L CB 1.562 43.612 42.059 -0.015 0.000 1.214 9 L HN 0.969 nan 8.230 nan 0.000 0.426 10 T N -0.152 114.398 114.554 -0.007 0.000 2.874 10 T HA 0.218 4.567 4.350 -0.001 0.000 0.281 10 T C 1.174 175.870 174.700 -0.006 0.000 0.994 10 T CA -0.139 61.958 62.100 -0.005 0.000 1.015 10 T CB 0.825 69.692 68.868 -0.002 0.000 1.028 10 T HN 0.637 nan 8.240 nan 0.000 0.523 11 T N 1.362 115.914 114.554 -0.003 0.000 2.720 11 T HA -0.068 4.281 4.350 -0.001 0.000 0.268 11 T C 2.353 177.055 174.700 0.004 0.000 1.037 11 T CA 1.469 63.568 62.100 -0.001 0.000 1.144 11 T CB -0.793 68.079 68.868 0.007 0.000 0.864 11 T HN 0.805 nan 8.240 nan 0.000 0.444 12 A N 1.684 124.509 122.820 0.008 0.000 1.930 12 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 12 A C 2.132 179.722 177.584 0.011 0.000 1.175 12 A CA 1.540 53.586 52.037 0.014 0.000 0.627 12 A CB -0.500 18.508 19.000 0.013 0.000 0.815 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 D N 0.156 120.558 120.400 0.003 0.000 2.097 13 D HA -0.050 4.589 4.640 -0.001 0.000 0.197 13 D C 2.320 178.617 176.300 -0.006 0.000 0.984 13 D CA 1.513 55.513 54.000 -0.000 0.000 0.826 13 D CB -0.465 40.333 40.800 -0.004 0.000 0.973 13 D HN 0.390 nan 8.370 nan 0.000 0.460 14 A N 1.360 124.169 122.820 -0.018 0.000 1.883 14 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 14 A C 2.087 179.637 177.584 -0.058 0.000 1.186 14 A CA 1.744 53.754 52.037 -0.045 0.000 0.624 14 A CB -0.461 18.504 19.000 -0.058 0.000 0.822 14 A HN 0.167 nan 8.150 nan 0.000 0.444 15 K N -0.603 119.783 120.400 -0.023 0.000 2.057 15 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 15 K C 2.212 178.847 176.600 0.058 0.000 1.049 15 K CA 1.613 57.915 56.287 0.024 0.000 0.931 15 K CB -0.145 32.403 32.500 0.080 0.000 0.714 15 K HN 0.489 nan 8.250 nan 0.000 0.440 16 K N 1.297 121.721 120.400 0.040 0.000 2.057 16 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 16 K C 1.959 178.588 176.600 0.049 0.000 1.049 16 K CA 1.190 57.502 56.287 0.042 0.000 0.931 16 K CB -0.046 32.468 32.500 0.023 0.000 0.714 16 K HN 0.037 nan 8.250 nan 0.000 0.440 17 I N 0.851 121.446 120.570 0.040 0.000 2.142 17 I HA -0.306 3.864 4.170 -0.001 0.000 0.240 17 I C 2.089 178.312 176.117 0.176 0.000 1.078 17 I CA 1.214 62.559 61.300 0.074 0.000 1.343 17 I CB -0.213 37.816 38.000 0.049 0.000 1.046 17 I HN 0.174 nan 8.210 nan 0.000 0.405 18 L N 0.373 121.659 121.223 0.106 0.000 2.141 18 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 18 L C 1.974 179.069 176.870 0.375 0.000 1.094 18 L CA 0.961 55.900 54.840 0.165 0.000 0.763 18 L CB -0.727 41.133 42.059 -0.333 0.000 0.908 18 L HN 0.320 nan 8.230 nan 0.000 0.437 19 N N 0.474 119.329 118.700 0.259 0.000 2.453 19 N HA -0.116 4.624 4.740 -0.001 0.000 0.183 19 N C 1.546 177.136 175.510 0.132 0.000 1.041 19 N CA 0.764 53.949 53.050 0.224 0.000 0.900 19 N CB -0.068 38.511 38.487 0.154 0.000 0.961 19 N HN 0.358 nan 8.380 nan 0.000 0.443 20 K N -0.324 120.118 120.400 0.069 0.000 2.281 20 K HA -0.066 4.254 4.320 -0.001 0.000 0.203 20 K C 0.661 177.096 176.600 -0.275 0.000 1.046 20 K CA 0.890 57.086 56.287 -0.152 0.000 0.938 20 K CB -0.137 32.172 32.500 -0.320 0.000 0.737 20 K HN 0.201 nan 8.250 nan 0.000 0.458 21 F N 0.707 120.691 119.950 0.057 0.000 2.727 21 F HA 0.091 4.617 4.527 -0.002 0.000 0.302 21 F C 0.604 176.437 175.800 0.055 0.000 1.097 21 F CA -0.868 57.168 58.000 0.061 0.000 1.330 21 F CB -0.444 38.601 39.000 0.075 0.000 1.084 21 F HN -0.086 nan 8.300 nan 0.000 0.578 22 N N 0.078 118.885 118.700 0.179 0.000 2.294 22 N HA -0.137 4.602 4.740 -0.001 0.000 0.263 22 N C 0.631 176.182 175.510 0.068 0.000 1.281 22 N CA 0.548 53.661 53.050 0.105 0.000 0.846 22 N CB 0.153 38.682 38.487 0.070 0.000 1.061 22 N HN 0.325 nan 8.380 nan 0.000 0.478 23 C N 1.483 120.811 119.300 0.047 0.000 4.265 23 C HA -0.215 4.244 4.460 -0.001 0.000 0.287 23 C C 0.486 175.509 174.990 0.055 0.000 1.451 23 C CA -0.224 58.815 59.018 0.035 0.000 1.966 23 C CB -2.674 25.080 27.740 0.024 0.000 1.302 23 C HN 0.596 nan 8.230 nan 0.000 0.794 24 L N 1.287 122.572 121.223 0.103 0.000 2.313 24 L HA 0.193 4.532 4.340 -0.001 0.000 0.282 24 L C 1.223 178.187 176.870 0.156 0.000 1.092 24 L CA 0.019 54.931 54.840 0.120 0.000 0.831 24 L CB 0.652 42.810 42.059 0.166 0.000 1.159 24 L HN 0.196 nan 8.230 nan 0.000 0.442 25 D N 3.064 123.483 120.400 0.033 0.000 2.183 25 D HA 0.080 4.720 4.640 -0.001 0.000 0.203 25 D C 0.491 176.684 176.300 -0.177 0.000 0.969 25 D CA 1.416 55.326 54.000 -0.149 0.000 0.842 25 D CB 0.396 41.174 40.800 -0.037 0.000 0.957 25 D HN 0.327 nan 8.370 nan 0.000 0.484 26 I N 0.774 121.339 120.570 -0.009 0.000 2.439 26 I HA 0.337 4.506 4.170 -0.001 0.000 0.285 26 I C -0.268 175.904 176.117 0.091 0.000 1.021 26 I CA -1.010 60.299 61.300 0.016 0.000 1.091 26 I CB 1.985 40.013 38.000 0.048 0.000 1.242 26 I HN -0.199 nan 8.210 nan 0.000 0.439 27 A N 8.955 131.848 122.820 0.122 0.000 2.462 27 A HA 0.496 4.815 4.320 -0.001 0.000 0.243 27 A C -2.194 175.484 177.584 0.158 0.000 1.076 27 A CA -0.730 51.424 52.037 0.195 0.000 0.773 27 A CB -0.414 18.692 19.000 0.178 0.000 1.010 27 A HN 0.472 nan 8.150 nan 0.000 0.493 28 P HA 0.295 nan 4.420 nan 0.000 0.276 28 P C -0.581 176.790 177.300 0.119 0.000 1.252 28 P CA -0.517 62.661 63.100 0.130 0.000 0.802 28 P CB 0.732 32.501 31.700 0.114 0.000 1.035 29 I N 1.611 122.228 120.570 0.079 0.000 2.379 29 I HA 0.141 4.311 4.170 -0.001 0.000 0.290 29 I C -0.476 175.676 176.117 0.059 0.000 1.063 29 I CA -0.526 60.811 61.300 0.062 0.000 1.351 29 I CB -0.835 37.191 38.000 0.044 0.000 1.410 29 I HN 0.153 nan 8.210 nan 0.000 0.505 30 L N 7.690 128.949 121.223 0.061 0.000 2.334 30 L HA 0.466 4.805 4.340 -0.001 0.000 0.275 30 L C 0.531 177.416 176.870 0.026 0.000 1.036 30 L CA -1.082 53.790 54.840 0.054 0.000 0.807 30 L CB 0.931 43.035 42.059 0.074 0.000 1.231 30 L HN 0.497 nan 8.230 nan 0.000 0.438 31 K N 2.244 122.655 120.400 0.018 0.000 2.276 31 K HA 0.080 4.399 4.320 -0.001 0.000 0.259 31 K C -1.644 174.955 176.600 -0.002 0.000 1.001 31 K CA -1.288 55.004 56.287 0.007 0.000 0.927 31 K CB 0.348 32.850 32.500 0.004 0.000 0.969 31 K HN 0.267 nan 8.250 nan 0.000 0.490 32 P HA -0.274 nan 4.420 nan 0.000 0.216 32 P C 1.292 178.579 177.300 -0.022 0.000 1.157 32 P CA 1.725 64.816 63.100 -0.016 0.000 0.880 32 P CB 0.121 31.814 31.700 -0.011 0.000 0.791 33 S N -1.294 114.397 115.700 -0.015 0.000 2.461 33 S HA -0.079 4.390 4.470 -0.001 0.000 0.228 33 S C 1.847 176.437 174.600 -0.016 0.000 1.005 33 S CA 0.731 58.921 58.200 -0.017 0.000 0.942 33 S CB -0.928 62.265 63.200 -0.011 0.000 0.776 33 S HN 0.188 nan 8.310 nan 0.000 0.514 34 E N 1.535 121.731 120.200 -0.007 0.000 2.072 34 E HA -0.059 4.290 4.350 -0.001 0.000 0.191 34 E C 2.140 178.737 176.600 -0.006 0.000 0.985 34 E CA 0.972 57.376 56.400 0.007 0.000 0.801 34 E CB -0.083 29.633 29.700 0.026 0.000 0.750 34 E HN 0.550 nan 8.360 nan 0.000 0.452 35 K N 0.675 121.055 120.400 -0.033 0.000 2.057 35 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 35 K C 2.177 178.697 176.600 -0.132 0.000 1.049 35 K CA 1.308 57.540 56.287 -0.092 0.000 0.931 35 K CB -0.056 32.380 32.500 -0.107 0.000 0.714 35 K HN -0.024 nan 8.250 nan 0.000 0.440 36 E N 1.070 121.216 120.200 -0.090 0.000 2.077 36 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 36 E C 1.827 178.381 176.600 -0.077 0.000 0.989 36 E CA 1.723 58.072 56.400 -0.084 0.000 0.800 36 E CB -0.100 29.571 29.700 -0.049 0.000 0.746 36 E HN 0.063 nan 8.360 nan 0.000 0.452 37 S N -0.724 114.946 115.700 -0.051 0.000 2.368 37 S HA -0.123 4.346 4.470 -0.001 0.000 0.225 37 S C 1.990 176.559 174.600 -0.050 0.000 1.030 37 S CA 1.205 59.384 58.200 -0.035 0.000 0.999 37 S CB -0.297 62.898 63.200 -0.009 0.000 0.844 37 S HN 0.189 nan 8.310 nan 0.000 0.459 38 V N 1.916 121.792 119.914 -0.063 0.000 2.515 38 V HA -0.130 3.989 4.120 -0.001 0.000 0.250 38 V C 2.441 178.418 176.094 -0.194 0.000 1.058 38 V CA 1.463 63.703 62.300 -0.101 0.000 1.064 38 V CB -0.612 31.152 31.823 -0.098 0.000 0.675 38 V HN 0.363 nan 8.190 nan 0.000 0.461 39 R N -0.083 120.263 120.500 -0.256 0.000 2.073 39 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 39 R C 2.580 178.827 176.300 -0.088 0.000 1.134 39 R CA 1.596 57.517 56.100 -0.299 0.000 0.952 39 R CB -0.350 29.752 30.300 -0.331 0.000 0.850 39 R HN 0.463 nan 8.270 nan 0.000 0.433 40 R N 0.242 120.702 120.500 -0.068 0.000 2.081 40 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 40 R C 2.373 178.649 176.300 -0.040 0.000 1.131 40 R CA 1.420 57.501 56.100 -0.032 0.000 0.960 40 R CB -0.419 29.863 30.300 -0.030 0.000 0.856 40 R HN 0.217 nan 8.270 nan 0.000 0.436 41 A N 1.176 123.959 122.820 -0.061 0.000 1.908 41 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 41 A C 2.085 179.605 177.584 -0.107 0.000 1.181 41 A CA 1.259 53.248 52.037 -0.080 0.000 0.627 41 A CB -0.486 18.464 19.000 -0.084 0.000 0.818 41 A HN 0.245 nan 8.150 nan 0.000 0.445 42 L N -0.328 120.835 121.223 -0.101 0.000 2.072 42 L HA -0.016 4.323 4.340 -0.001 0.000 0.205 42 L C 2.207 179.070 176.870 -0.011 0.000 1.079 42 L CA 1.534 56.327 54.840 -0.079 0.000 0.752 42 L CB -0.372 41.673 42.059 -0.023 0.000 0.906 42 L HN 0.424 nan 8.230 nan 0.000 0.436 43 I N -1.096 119.488 120.570 0.024 0.000 2.252 43 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 43 I C 2.426 178.536 176.117 -0.012 0.000 1.102 43 I CA 1.389 62.702 61.300 0.021 0.000 1.385 43 I CB -0.288 37.735 38.000 0.038 0.000 1.064 43 I HN 0.321 nan 8.210 nan 0.000 0.414 44 L N 0.596 121.806 121.223 -0.023 0.000 1.994 44 L HA -0.242 4.098 4.340 -0.001 0.000 0.208 44 L C 2.552 179.405 176.870 -0.028 0.000 1.071 44 L CA 1.611 56.435 54.840 -0.026 0.000 0.745 44 L CB -0.206 41.835 42.059 -0.029 0.000 0.892 44 L HN 0.114 nan 8.230 nan 0.000 0.431 45 I N 0.487 121.027 120.570 -0.050 0.000 2.208 45 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 45 I C 2.712 178.824 176.117 -0.007 0.000 1.097 45 I CA 2.104 63.377 61.300 -0.045 0.000 1.363 45 I CB -1.728 36.189 38.000 -0.139 0.000 1.051 45 I HN 0.533 nan 8.210 nan 0.000 0.413 46 T N -1.829 112.722 114.554 -0.005 0.000 2.962 46 T HA -0.132 4.218 4.350 -0.001 0.000 0.270 46 T C 1.755 176.456 174.700 0.002 0.000 1.088 46 T CA 0.781 62.891 62.100 0.017 0.000 1.127 46 T CB -0.288 68.598 68.868 0.029 0.000 0.883 46 T HN 0.301 nan 8.240 nan 0.000 0.493 47 K N 0.783 121.177 120.400 -0.011 0.000 2.288 47 K HA 0.208 4.528 4.320 -0.001 0.000 0.201 47 K C 1.535 178.135 176.600 0.000 0.000 1.048 47 K CA 0.626 56.905 56.287 -0.014 0.000 0.956 47 K CB -0.193 32.295 32.500 -0.020 0.000 0.746 47 K HN 0.402 nan 8.250 nan 0.000 0.461 48 L N 1.212 122.438 121.223 0.006 0.000 2.653 48 L HA 0.073 4.412 4.340 -0.001 0.000 0.232 48 L C 0.323 177.204 176.870 0.018 0.000 1.169 48 L CA -0.289 54.560 54.840 0.014 0.000 0.951 48 L CB -0.277 41.791 42.059 0.016 0.000 1.181 48 L HN 0.055 nan 8.230 nan 0.000 0.460 49 S N -3.694 112.013 115.700 0.012 0.000 2.599 49 S HA 0.375 4.844 4.470 -0.001 0.000 0.287 49 S C 0.139 174.748 174.600 0.014 0.000 1.105 49 S CA -0.882 57.310 58.200 -0.013 0.000 0.899 49 S CB 2.268 65.435 63.200 -0.054 0.000 1.100 49 S HN -0.052 nan 8.310 nan 0.000 0.482 50 D N -0.005 120.399 120.400 0.007 0.000 2.162 50 D HA 0.161 4.800 4.640 -0.001 0.000 0.203 50 D C 0.284 176.742 176.300 0.263 0.000 0.967 50 D CA 1.807 55.905 54.000 0.163 0.000 0.840 50 D CB -0.077 40.918 40.800 0.325 0.000 0.972 50 D HN 0.746 nan 8.370 nan 0.000 0.482 51 Y N -1.480 118.885 120.300 0.108 0.000 2.689 51 Y HA 0.603 5.153 4.550 -0.001 0.000 0.333 51 Y C -1.487 174.499 175.900 0.143 0.000 1.208 51 Y CA -1.355 56.853 58.100 0.181 0.000 1.055 51 Y CB 0.651 39.224 38.460 0.187 0.000 1.304 51 Y HN -0.388 nan 8.280 nan 0.000 0.455 52 Q N 1.288 121.342 119.800 0.423 0.000 2.413 52 Q HA 0.756 5.095 4.340 -0.001 0.000 0.276 52 Q C -1.543 174.576 176.000 0.199 0.000 1.099 52 Q CA -0.648 55.291 55.803 0.226 0.000 0.814 52 Q CB 3.314 32.196 28.738 0.239 0.000 1.379 52 Q HN 0.694 nan 8.270 nan 0.000 0.436 53 I N 1.844 122.477 120.570 0.104 0.000 2.465 53 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 53 I C -1.043 175.059 176.117 -0.026 0.000 1.014 53 I CA -0.698 60.617 61.300 0.026 0.000 1.093 53 I CB 1.293 39.331 38.000 0.064 0.000 1.267 53 I HN 0.298 nan 8.210 nan 0.000 0.431 54 L N 5.186 126.348 121.223 -0.101 0.000 2.309 54 L HA 0.709 5.048 4.340 -0.001 0.000 0.282 54 L C 0.366 177.112 176.870 -0.207 0.000 1.036 54 L CA -0.609 54.145 54.840 -0.145 0.000 0.806 54 L CB 1.654 43.600 42.059 -0.189 0.000 1.220 54 L HN 0.689 nan 8.230 nan 0.000 0.429 55 G N 4.014 112.705 108.800 -0.181 0.000 2.574 55 G HA2 0.688 4.647 3.960 -0.001 0.000 0.306 55 G HA3 0.688 4.647 3.960 -0.001 0.000 0.306 55 G C -0.842 173.912 174.900 -0.244 0.000 1.334 55 G CA -0.297 44.680 45.100 -0.205 0.000 0.954 55 G HN 0.451 nan 8.290 nan 0.000 0.500 56 I N 1.868 122.150 120.570 -0.480 0.000 2.382 56 I HA 0.269 4.439 4.170 -0.001 0.000 0.286 56 I C -0.363 175.567 176.117 -0.311 0.000 1.002 56 I CA -0.638 60.459 61.300 -0.338 0.000 1.135 56 I CB 1.938 39.728 38.000 -0.350 0.000 1.288 56 I HN 0.262 nan 8.210 nan 0.000 0.448 57 C N 5.797 124.989 119.300 -0.180 0.000 2.303 57 C HA 0.911 5.370 4.460 -0.001 0.000 0.326 57 C C 0.513 175.434 174.990 -0.116 0.000 1.285 57 C CA -0.369 58.484 59.018 -0.275 0.000 1.675 57 C CB 0.259 27.748 27.740 -0.418 0.000 2.289 57 C HN 0.857 nan 8.230 nan 0.000 0.512 58 A N 2.420 125.204 122.820 -0.060 0.000 2.556 58 A HA 0.641 4.961 4.320 -0.001 0.000 0.294 58 A C 0.290 177.910 177.584 0.060 0.000 1.091 58 A CA -0.298 51.741 52.037 0.004 0.000 0.704 58 A CB 0.890 19.880 19.000 -0.016 0.000 1.300 58 A HN 0.703 nan 8.150 nan 0.000 0.406 59 D N 0.489 120.925 120.400 0.060 0.000 2.219 59 D HA 0.032 4.671 4.640 -0.001 0.000 0.205 59 D C 0.883 177.217 176.300 0.057 0.000 0.970 59 D CA 2.329 56.370 54.000 0.069 0.000 0.851 59 D CB 0.150 40.984 40.800 0.056 0.000 0.943 59 D HN 0.805 nan 8.370 nan 0.000 0.488 60 T N -4.588 109.992 114.554 0.043 0.000 2.868 60 T HA 0.635 4.985 4.350 -0.001 0.000 0.306 60 T C 0.927 175.643 174.700 0.027 0.000 1.224 60 T CA -0.330 61.792 62.100 0.036 0.000 1.012 60 T CB 1.944 70.829 68.868 0.030 0.000 1.221 60 T HN -0.169 nan 8.240 nan 0.000 0.499 61 A N 1.124 123.959 122.820 0.025 0.000 1.908 61 A HA -0.068 4.251 4.320 -0.001 0.000 0.218 61 A C 1.873 179.461 177.584 0.008 0.000 1.181 61 A CA 2.044 54.090 52.037 0.016 0.000 0.627 61 A CB -1.111 17.901 19.000 0.019 0.000 0.818 61 A HN 0.900 nan 8.150 nan 0.000 0.445 62 D N -0.270 120.138 120.400 0.013 0.000 2.123 62 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 62 D C 1.945 178.252 176.300 0.012 0.000 0.992 62 D CA 1.593 55.600 54.000 0.012 0.000 0.833 62 D CB -0.398 40.410 40.800 0.015 0.000 0.954 62 D HN 0.681 nan 8.370 nan 0.000 0.455 63 E N 0.129 120.338 120.200 0.015 0.000 2.072 63 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 63 E C 2.210 178.813 176.600 0.005 0.000 0.985 63 E CA 0.930 57.340 56.400 0.018 0.000 0.801 63 E CB -0.206 29.507 29.700 0.022 0.000 0.750 63 E HN 0.262 nan 8.360 nan 0.000 0.452 64 G N 1.336 110.128 108.800 -0.012 0.000 2.421 64 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 64 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 64 G C 1.582 176.452 174.900 -0.049 0.000 1.171 64 G CA 0.459 45.531 45.100 -0.047 0.000 0.775 64 G HN 0.079 nan 8.290 nan 0.000 0.543 65 L N -0.347 120.859 121.223 -0.028 0.000 2.141 65 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 65 L C 2.668 179.538 176.870 -0.000 0.000 1.094 65 L CA 0.296 55.123 54.840 -0.022 0.000 0.763 65 L CB -0.330 41.723 42.059 -0.011 0.000 0.908 65 L HN 0.212 nan 8.230 nan 0.000 0.437 66 L N 0.211 121.443 121.223 0.015 0.000 2.046 66 L HA 0.012 4.351 4.340 -0.001 0.000 0.208 66 L C 1.785 178.700 176.870 0.075 0.000 1.077 66 L CA 1.275 56.138 54.840 0.038 0.000 0.747 66 L CB -0.713 41.370 42.059 0.040 0.000 0.896 66 L HN 0.131 nan 8.230 nan 0.000 0.432 70 T N -0.906 113.711 114.554 0.105 0.000 2.809 70 T HA -0.008 4.341 4.350 -0.001 0.000 0.260 70 T C 1.781 176.481 174.700 0.001 0.000 1.039 70 T CA 1.199 63.348 62.100 0.082 0.000 1.141 70 T CB -0.599 68.352 68.868 0.137 0.000 0.869 70 T HN 0.187 nan 8.240 nan 0.000 0.437 71 Y N 2.967 123.229 120.300 -0.063 0.000 2.128 71 Y HA -0.131 4.418 4.550 -0.001 0.000 0.284 71 Y C 3.319 179.103 175.900 -0.193 0.000 1.154 71 Y CA 1.479 59.462 58.100 -0.195 0.000 1.149 71 Y CB -0.749 37.718 38.460 0.012 0.000 0.976 71 Y HN 0.448 nan 8.280 nan 0.000 0.505 72 S N -1.028 114.745 115.700 0.123 0.000 2.368 72 S HA -0.282 4.188 4.470 -0.001 0.000 0.225 72 S C 2.056 176.698 174.600 0.071 0.000 1.030 72 S CA 1.498 59.777 58.200 0.132 0.000 0.999 72 S CB -0.936 62.330 63.200 0.110 0.000 0.844 72 S HN 0.596 nan 8.310 nan 0.000 0.459 73 H N 2.299 121.334 119.070 -0.059 0.000 2.290 73 H HA -0.029 4.526 4.556 -0.001 0.000 0.298 73 H C 2.383 177.595 175.328 -0.193 0.000 1.087 73 H CA 2.003 57.992 56.048 -0.100 0.000 1.291 73 H CB -0.773 28.936 29.762 -0.089 0.000 1.369 73 H HN 0.529 nan 8.280 nan 0.000 0.492 74 A N 0.720 123.398 122.820 -0.237 0.000 1.972 74 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 74 A C 2.307 179.678 177.584 -0.355 0.000 1.169 74 A CA 1.213 52.992 52.037 -0.431 0.000 0.635 74 A CB -0.469 17.800 19.000 -1.218 0.000 0.810 74 A HN 0.344 nan 8.150 nan 0.000 0.446 75 L N -1.014 120.038 121.223 -0.285 0.000 2.599 75 L HA 0.237 4.577 4.340 -0.001 0.000 0.230 75 L C 1.678 178.364 176.870 -0.307 0.000 1.141 75 L CA 0.963 55.688 54.840 -0.192 0.000 0.877 75 L CB -0.754 41.307 42.059 0.002 0.000 1.009 75 L HN 0.606 nan 8.230 nan 0.000 0.447 76 G N -1.795 106.824 108.800 -0.302 0.000 2.160 76 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.244 76 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.244 76 G C -0.122 174.588 174.900 -0.316 0.000 1.022 76 G CA -0.209 44.692 45.100 -0.333 0.000 0.741 76 G HN 0.232 nan 8.290 nan 0.000 0.508 77 Y N 0.095 120.338 120.300 -0.095 0.000 2.360 77 Y HA 0.576 5.126 4.550 -0.001 0.000 0.337 77 Y C 0.617 176.490 175.900 -0.045 0.000 1.039 77 Y CA -0.702 57.366 58.100 -0.052 0.000 1.109 77 Y CB 1.630 40.073 38.460 -0.029 0.000 1.201 77 Y HN 0.143 nan 8.280 nan 0.000 0.458 78 E N 2.013 122.309 120.200 0.160 0.000 2.390 78 E HA 0.588 4.938 4.350 -0.001 0.000 0.261 78 E C -0.711 175.932 176.600 0.072 0.000 1.076 78 E CA -0.394 56.058 56.400 0.087 0.000 0.905 78 E CB 0.869 30.605 29.700 0.060 0.000 0.984 78 E HN 0.540 nan 8.360 nan 0.000 0.427 79 V N 0.757 120.699 119.914 0.046 0.000 3.141 79 V HA 0.768 4.887 4.120 -0.001 0.000 0.312 79 V C -1.945 174.156 176.094 0.012 0.000 1.157 79 V CA -1.523 60.787 62.300 0.017 0.000 1.041 79 V CB 0.986 32.817 31.823 0.012 0.000 1.071 79 V HN 0.900 nan 8.190 nan 0.000 0.441 83 L N 2.963 124.190 121.223 0.006 0.000 2.312 83 L HA 0.461 4.801 4.340 -0.001 0.000 0.281 83 L C -1.765 175.116 176.870 0.017 0.000 1.070 83 L CA -1.473 53.375 54.840 0.014 0.000 0.805 83 L CB 0.709 42.772 42.059 0.007 0.000 1.174 83 L HN 0.119 nan 8.230 nan 0.000 0.434 84 P HA 0.127 nan 4.420 nan 0.000 0.271 84 P C -0.621 176.695 177.300 0.028 0.000 1.218 84 P CA -0.319 62.795 63.100 0.024 0.000 0.780 84 P CB 0.809 32.524 31.700 0.025 0.000 0.901 85 V N 0.491 120.420 119.914 0.024 0.000 3.096 85 V HA 0.813 4.932 4.120 -0.001 0.000 0.319 85 V C 0.058 176.171 176.094 0.031 0.000 1.082 85 V CA -0.804 61.512 62.300 0.027 0.000 1.022 85 V CB 1.560 33.396 31.823 0.021 0.000 1.103 85 V HN 0.496 nan 8.190 nan 0.000 0.455 86 V N -1.382 118.554 119.914 0.036 0.000 3.141 86 V HA 0.691 4.811 4.120 -0.001 0.000 0.312 86 V C -0.399 175.715 176.094 0.034 0.000 1.157 86 V CA -0.814 61.508 62.300 0.036 0.000 1.041 86 V CB 1.719 33.570 31.823 0.047 0.000 1.071 86 V HN 1.031 nan 8.190 nan 0.000 0.441 87 E N 0.780 120.998 120.200 0.030 0.000 2.349 87 E HA 0.584 4.934 4.350 -0.001 0.000 0.265 87 E C 0.455 177.075 176.600 0.034 0.000 1.064 87 E CA 0.577 56.994 56.400 0.028 0.000 0.886 87 E CB 1.343 31.055 29.700 0.021 0.000 1.036 87 E HN 1.567 nan 8.360 nan 0.000 0.413 88 G N 2.368 111.189 108.800 0.034 0.000 2.725 88 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.220 88 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.220 88 G C -2.694 172.242 174.900 0.060 0.000 1.357 88 G CA -1.203 43.920 45.100 0.039 0.000 0.866 88 G HN 0.411 nan 8.290 nan 0.000 0.548 89 P HA 0.426 nan 4.420 nan 0.000 0.267 89 P C 0.284 177.691 177.300 0.179 0.000 1.200 89 P CA 0.375 63.554 63.100 0.133 0.000 0.772 89 P CB 1.150 32.949 31.700 0.164 0.000 0.855 90 V N 0.865 120.879 119.914 0.168 0.000 3.001 90 V HA 0.660 4.779 4.120 -0.001 0.000 0.314 90 V C -1.553 174.595 176.094 0.090 0.000 1.099 90 V CA -1.054 61.335 62.300 0.149 0.000 0.989 90 V CB 2.126 33.989 31.823 0.066 0.000 1.040 90 V HN 0.434 nan 8.190 nan 0.000 0.434 91 Y N 3.061 123.345 120.300 -0.025 0.000 2.350 91 Y HA 0.820 5.369 4.550 -0.001 0.000 0.338 91 Y C -0.841 175.014 175.900 -0.074 0.000 0.961 91 Y CA -1.082 56.928 58.100 -0.151 0.000 1.100 91 Y CB 1.706 40.110 38.460 -0.092 0.000 1.179 91 Y HN 0.780 nan 8.280 nan 0.000 0.454 92 I N 6.200 126.284 120.570 -0.810 0.000 2.465 92 I HA 0.374 4.544 4.170 -0.001 0.000 0.291 92 I C -1.098 174.412 176.117 -1.012 0.000 1.014 92 I CA -1.007 59.890 61.300 -0.671 0.000 1.093 92 I CB 2.019 39.785 38.000 -0.390 0.000 1.267 92 I HN 0.479 nan 8.210 nan 0.000 0.431 93 K N 6.587 126.424 120.400 -0.939 0.000 2.221 93 K HA 0.714 5.033 4.320 -0.001 0.000 0.258 93 K C -1.721 174.546 176.600 -0.555 0.000 0.944 93 K CA -0.424 55.383 56.287 -0.800 0.000 0.823 93 K CB 1.611 33.478 32.500 -1.056 0.000 1.113 93 K HN 0.566 nan 8.250 nan 0.000 0.431 94 L N 4.237 125.235 121.223 -0.375 0.000 2.457 94 L HA 0.476 4.815 4.340 -0.001 0.000 0.266 94 L C -1.474 175.244 176.870 -0.253 0.000 0.979 94 L CA -0.429 54.237 54.840 -0.290 0.000 0.857 94 L CB 1.349 43.252 42.059 -0.259 0.000 1.213 94 L HN 0.693 nan 8.230 nan 0.000 0.418 95 N N 3.051 121.622 118.700 -0.217 0.000 2.439 95 N HA 0.263 5.002 4.740 -0.001 0.000 0.249 95 N C 0.857 176.218 175.510 -0.249 0.000 1.003 95 N CA 0.335 53.285 53.050 -0.166 0.000 0.942 95 N CB 2.023 40.453 38.487 -0.096 0.000 1.115 95 N HN 0.833 nan 8.380 nan 0.000 0.505 96 G N 3.251 111.872 108.800 -0.298 0.000 2.534 96 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 96 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 96 G C 1.416 176.210 174.900 -0.177 0.000 1.128 96 G CA 0.835 45.670 45.100 -0.442 0.000 0.784 96 G HN 0.705 nan 8.290 nan 0.000 0.542 97 K N 1.108 121.286 120.400 -0.370 0.000 2.044 97 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 97 K C 1.690 178.136 176.600 -0.257 0.000 1.049 97 K CA 1.556 57.490 56.287 -0.590 0.000 0.945 97 K CB -0.208 31.509 32.500 -1.306 0.000 0.724 97 K HN 0.289 nan 8.250 nan 0.000 0.440 98 N N -1.014 117.571 118.700 -0.193 0.000 2.177 98 N HA 0.178 4.917 4.740 -0.001 0.000 0.218 98 N C 0.855 176.322 175.510 -0.072 0.000 1.182 98 N CA 0.220 53.209 53.050 -0.103 0.000 0.882 98 N CB 1.048 39.490 38.487 -0.074 0.000 1.052 98 N HN 0.472 nan 8.380 nan 0.000 0.519 99 G N 0.142 108.884 108.800 -0.097 0.000 2.184 99 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.264 99 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.264 99 G C -0.140 174.722 174.900 -0.064 0.000 0.975 99 G CA 0.354 45.405 45.100 -0.082 0.000 0.642 99 G HN 0.489 nan 8.290 nan 0.000 0.536 100 L N 0.943 122.139 121.223 -0.045 0.000 2.540 100 L HA 0.533 4.872 4.340 -0.001 0.000 0.276 100 L C 0.509 177.351 176.870 -0.047 0.000 1.212 100 L CA 0.335 55.181 54.840 0.011 0.000 0.893 100 L CB 0.660 42.762 42.059 0.073 0.000 1.138 100 L HN 0.643 nan 8.230 nan 0.000 0.491 101 C N 6.517 125.815 119.300 -0.003 0.000 2.642 101 C HA 0.768 5.228 4.460 -0.001 0.000 0.344 101 C C -1.235 173.771 174.990 0.028 0.000 1.110 101 C CA -0.489 58.473 59.018 -0.095 0.000 1.298 101 C CB 0.313 28.004 27.740 -0.082 0.000 1.827 101 C HN 0.867 nan 8.230 nan 0.000 0.467 102 Y N 3.337 123.610 120.300 -0.044 0.000 2.624 102 Y HA 0.780 5.330 4.550 -0.001 0.000 0.334 102 Y C -1.741 174.141 175.900 -0.031 0.000 1.155 102 Y CA -1.599 56.490 58.100 -0.019 0.000 1.046 102 Y CB 1.026 39.495 38.460 0.014 0.000 1.316 102 Y HN 0.724 nan 8.280 nan 0.000 0.457 103 L N 2.844 124.198 121.223 0.220 0.000 2.356 103 L HA 0.679 5.018 4.340 -0.001 0.000 0.277 103 L C -1.728 175.279 176.870 0.229 0.000 0.996 103 L CA -0.380 54.548 54.840 0.146 0.000 0.822 103 L CB 1.440 43.533 42.059 0.057 0.000 1.256 103 L HN 0.801 nan 8.230 nan 0.000 0.413 104 D N 2.062 122.627 120.400 0.275 0.000 2.419 104 D HA 0.269 4.909 4.640 -0.001 0.000 0.234 104 D C -0.777 175.645 176.300 0.203 0.000 1.014 104 D CA -0.263 53.880 54.000 0.239 0.000 0.919 104 D CB 2.293 43.283 40.800 0.317 0.000 1.366 104 D HN 0.368 nan 8.370 nan 0.000 0.490 105 S N 0.544 116.330 115.700 0.144 0.000 2.549 105 S HA 0.084 4.553 4.470 -0.001 0.000 0.286 105 S C -0.907 173.802 174.600 0.183 0.000 1.314 105 S CA -0.096 58.182 58.200 0.130 0.000 1.062 105 S CB -0.076 63.163 63.200 0.065 0.000 0.865 105 S HN 0.348 nan 8.310 nan 0.000 0.498 106 Y N 3.821 124.134 120.300 0.023 0.000 2.326 106 Y HA 0.589 5.138 4.550 -0.001 0.000 0.331 106 Y C 0.230 176.080 175.900 -0.082 0.000 0.962 106 Y CA -0.830 57.263 58.100 -0.012 0.000 1.167 106 Y CB 1.099 39.586 38.460 0.046 0.000 1.148 106 Y HN 0.672 nan 8.280 nan 0.000 0.463 107 A N 4.141 126.604 122.820 -0.595 0.000 2.348 107 A HA 0.433 4.752 4.320 -0.001 0.000 0.224 107 A C 1.064 178.060 177.584 -0.979 0.000 1.227 107 A CA 0.437 52.124 52.037 -0.582 0.000 0.885 107 A CB -0.590 18.220 19.000 -0.318 0.000 0.933 107 A HN 0.880 nan 8.150 nan 0.000 0.506 108 G N -1.551 106.202 108.800 -1.745 0.000 2.510 108 G HA2 0.422 4.381 3.960 -0.001 0.000 0.280 108 G HA3 0.422 4.381 3.960 -0.001 0.000 0.280 108 G C -0.033 174.151 174.900 -1.193 0.000 1.386 108 G CA -0.271 43.992 45.100 -1.396 0.000 1.047 108 G HN 0.523 nan 8.290 nan 0.000 0.527 109 H N -2.132 116.820 119.070 -0.196 0.000 2.885 109 H HA 0.262 4.818 4.556 -0.001 0.000 0.254 109 H C 0.004 175.454 175.328 0.204 0.000 1.185 109 H CA -0.361 55.705 56.048 0.029 0.000 1.029 109 H CB 0.180 29.945 29.762 0.004 0.000 1.743 109 H HN 0.477 nan 8.280 nan 0.000 0.632 110 H N 0.733 119.948 119.070 0.241 0.000 2.505 110 H HA 0.563 5.119 4.556 -0.001 0.000 0.355 110 H C 0.090 175.373 175.328 -0.076 0.000 1.179 110 H CA -0.940 55.087 56.048 -0.035 0.000 1.343 110 H CB 1.080 30.711 29.762 -0.219 0.000 1.501 110 H HN -0.017 nan 8.280 nan 0.000 0.569 111 R N 0.805 121.235 120.500 -0.117 0.000 2.584 111 R HA 0.461 4.800 4.340 -0.001 0.000 0.276 111 R C -0.223 176.030 176.300 -0.078 0.000 1.046 111 R CA -0.274 55.791 56.100 -0.059 0.000 0.906 111 R CB 1.898 32.214 30.300 0.027 0.000 1.215 111 R HN 1.073 nan 8.270 nan 0.000 0.449 112 G N 0.164 108.968 108.800 0.007 0.000 2.352 112 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.324 112 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.324 112 G C -1.741 173.240 174.900 0.134 0.000 1.249 112 G CA -0.606 44.546 45.100 0.087 0.000 1.053 112 G HN 0.381 nan 8.290 nan 0.000 0.492 113 V N 0.620 120.580 119.914 0.077 0.000 2.531 113 V HA 0.647 4.766 4.120 -0.001 0.000 0.301 113 V C 0.302 176.332 176.094 -0.107 0.000 1.034 113 V CA -0.605 61.625 62.300 -0.116 0.000 0.865 113 V CB 1.456 32.987 31.823 -0.487 0.000 0.995 113 V HN 0.712 nan 8.190 nan 0.000 0.424 114 L N 5.018 126.147 121.223 -0.157 0.000 2.282 114 L HA 0.606 4.945 4.340 -0.001 0.000 0.288 114 L C -0.609 176.211 176.870 -0.083 0.000 1.033 114 L CA -0.666 54.061 54.840 -0.188 0.000 0.807 114 L CB 1.832 43.746 42.059 -0.241 0.000 1.209 114 L HN 0.387 nan 8.230 nan 0.000 0.423 115 V N 2.265 122.177 119.914 -0.002 0.000 2.313 115 V HA 0.264 4.383 4.120 -0.001 0.000 0.278 115 V C 0.065 176.201 176.094 0.070 0.000 1.017 115 V CA -0.416 61.925 62.300 0.067 0.000 0.823 115 V CB 1.371 33.292 31.823 0.163 0.000 1.010 115 V HN 0.738 nan 8.190 nan 0.000 0.443 116 S N 3.826 119.537 115.700 0.018 0.000 2.430 116 S HA 0.321 4.791 4.470 -0.001 0.000 0.289 116 S C -0.051 174.534 174.600 -0.025 0.000 1.143 116 S CA -0.372 57.812 58.200 -0.026 0.000 1.067 116 S CB 0.471 63.653 63.200 -0.031 0.000 0.964 116 S HN 0.803 nan 8.310 nan 0.000 0.485 117 C N 5.120 124.399 119.300 -0.035 0.000 2.273 117 C HA 0.536 4.995 4.460 -0.001 0.000 0.328 117 C C 0.113 174.970 174.990 -0.222 0.000 1.275 117 C CA -1.029 57.944 59.018 -0.075 0.000 1.704 117 C CB -0.188 27.592 27.740 0.066 0.000 2.326 117 C HN 0.689 nan 8.230 nan 0.000 0.517 118 Q N 2.051 121.564 119.800 -0.478 0.000 2.365 118 Q HA 0.660 4.999 4.340 -0.001 0.000 0.269 118 Q C -1.029 174.605 176.000 -0.610 0.000 1.061 118 Q CA -0.257 55.174 55.803 -0.621 0.000 0.816 118 Q CB 2.364 30.524 28.738 -0.963 0.000 1.325 118 Q HN 0.710 nan 8.270 nan 0.000 0.446 119 S N 0.635 116.097 115.700 -0.397 0.000 2.541 119 S HA 0.381 4.851 4.470 -0.001 0.000 0.280 119 S C -0.322 174.131 174.600 -0.247 0.000 1.112 119 S CA -0.530 57.531 58.200 -0.231 0.000 0.925 119 S CB 0.670 63.837 63.200 -0.055 0.000 1.067 119 S HN 0.554 nan 8.310 nan 0.000 0.479 120 Y N 0.131 120.452 120.300 0.035 0.000 2.516 120 Y HA 0.186 4.735 4.550 -0.002 0.000 0.291 120 Y C -0.003 175.691 175.900 -0.342 0.000 1.131 120 Y CA 0.635 58.664 58.100 -0.118 0.000 1.281 120 Y CB 0.026 38.412 38.460 -0.122 0.000 1.013 120 Y HN 0.558 nan 8.280 nan 0.000 0.554 121 Y N 0.329 120.710 120.300 0.135 0.000 2.376 121 Y HA 0.234 4.784 4.550 -0.000 0.000 0.340 121 Y C 0.319 176.244 175.900 0.041 0.000 0.965 121 Y CA -1.990 56.162 58.100 0.088 0.000 1.078 121 Y CB 0.854 39.365 38.460 0.086 0.000 1.193 121 Y HN -0.171 nan 8.280 nan 0.000 0.452 122 E N 1.535 121.838 120.200 0.172 0.000 2.502 122 E HA 0.161 4.511 4.350 -0.001 0.000 0.261 122 E C 0.948 177.614 176.600 0.110 0.000 0.974 122 E CA 1.654 58.116 56.400 0.103 0.000 0.936 122 E CB 0.512 30.262 29.700 0.083 0.000 0.926 122 E HN 0.999 nan 8.360 nan 0.000 0.459 123 G N 2.979 111.820 108.800 0.069 0.000 2.345 123 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.218 123 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.218 123 G C 0.586 175.518 174.900 0.053 0.000 1.058 123 G CA 0.084 45.218 45.100 0.057 0.000 0.632 123 G HN 0.867 nan 8.290 nan 0.000 0.508 124 G N 0.568 109.410 108.800 0.070 0.000 2.569 124 G HA2 0.493 4.452 3.960 -0.001 0.000 0.249 124 G HA3 0.493 4.452 3.960 -0.001 0.000 0.249 124 G C 0.404 175.315 174.900 0.019 0.000 1.216 124 G CA -0.268 44.863 45.100 0.051 0.000 0.845 124 G HN 0.488 nan 8.290 nan 0.000 0.568 125 I N 1.517 122.093 120.570 0.010 0.000 2.556 125 I HA 0.044 4.213 4.170 -0.001 0.000 0.284 125 I C -0.143 175.946 176.117 -0.046 0.000 1.114 125 I CA 0.177 61.483 61.300 0.010 0.000 1.418 125 I CB 0.723 38.754 38.000 0.053 0.000 1.394 125 I HN 0.354 nan 8.210 nan 0.000 0.552 126 N N 6.683 125.350 118.700 -0.055 0.000 2.762 126 N HA 0.298 5.037 4.740 -0.001 0.000 0.252 126 N C -0.519 174.921 175.510 -0.118 0.000 1.269 126 N CA -0.202 52.786 53.050 -0.103 0.000 0.799 126 N CB 1.638 40.068 38.487 -0.096 0.000 1.173 126 N HN 0.583 nan 8.380 nan 0.000 0.516 130 G N 0.549 109.410 108.800 0.101 0.000 2.343 130 G HA2 0.108 4.067 3.960 -0.001 0.000 0.465 130 G HA3 0.108 4.067 3.960 -0.001 0.000 0.465 130 G C -2.001 172.897 174.900 -0.003 0.000 1.282 130 G CA -1.312 43.794 45.100 0.009 0.000 0.996 130 G HN 0.786 nan 8.290 nan 0.000 0.521 131 H N -0.241 118.879 119.070 0.083 0.000 2.722 131 H HA 0.584 5.140 4.556 -0.001 0.000 0.328 131 H C 0.886 176.242 175.328 0.046 0.000 1.067 131 H CA 0.133 56.210 56.048 0.048 0.000 1.447 131 H CB 0.742 30.523 29.762 0.032 0.000 1.469 131 H HN 0.502 nan 8.280 nan 0.000 0.544 132 L N 5.276 126.511 121.223 0.020 0.000 2.375 132 L HA 0.415 4.754 4.340 -0.001 0.000 0.268 132 L C -2.138 174.758 176.870 0.042 0.000 1.058 132 L CA -2.430 52.316 54.840 -0.156 0.000 0.803 132 L CB 0.994 42.934 42.059 -0.197 0.000 1.212 132 L HN 0.442 nan 8.230 nan 0.000 0.451 133 P HA 0.083 nan 4.420 nan 0.000 0.268 133 P C 0.625 178.028 177.300 0.171 0.000 1.205 133 P CA -0.106 63.053 63.100 0.099 0.000 0.771 133 P CB 0.600 32.338 31.700 0.064 0.000 0.858 134 L N 1.895 123.194 121.223 0.127 0.000 2.127 134 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 134 L C 1.545 178.549 176.870 0.223 0.000 1.089 134 L CA 1.612 56.534 54.840 0.136 0.000 0.757 134 L CB -0.583 41.516 42.059 0.066 0.000 0.899 134 L HN 0.492 nan 8.230 nan 0.000 0.434 135 D N -0.715 119.773 120.400 0.148 0.000 2.358 135 D HA -0.067 4.573 4.640 -0.001 0.000 0.224 135 D C 1.868 178.194 176.300 0.044 0.000 1.123 135 D CA -0.193 53.871 54.000 0.106 0.000 0.833 135 D CB 0.101 40.937 40.800 0.060 0.000 0.946 135 D HN 0.134 nan 8.370 nan 0.000 0.505 136 L N -0.287 120.945 121.223 0.015 0.000 2.081 136 L HA -0.037 4.303 4.340 -0.001 0.000 0.212 136 L C 0.873 177.459 176.870 -0.473 0.000 1.080 136 L CA 1.635 56.307 54.840 -0.280 0.000 0.754 136 L CB -0.521 41.259 42.059 -0.465 0.000 0.893 136 L HN -0.029 nan 8.230 nan 0.000 0.433 137 F N -1.645 118.194 119.950 -0.185 0.000 2.708 137 F HA 0.320 4.846 4.527 -0.002 0.000 0.300 137 F C 0.409 176.167 175.800 -0.071 0.000 1.118 137 F CA -0.491 57.410 58.000 -0.165 0.000 1.307 137 F CB -0.051 38.801 39.000 -0.247 0.000 0.986 137 F HN -0.252 nan 8.300 nan 0.000 0.522 138 V N 0.000 119.961 119.914 0.078 0.000 2.409 138 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 138 V CA 0.000 62.332 62.300 0.054 0.000 1.235 138 V CB 0.000 31.855 31.823 0.054 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556