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 2dxb_1_V DATA FIRST_RESID 7 DATA SEQUENCE KPVWDRTHHA KMATGIGDPQ CFKGMAGKSK FNVGDRVRIK DLPDLFYTRT DATA SEQUENCE MTYTRGATGT IVRLVYESPA AEDEAFGNEE NVEWFYSIVF AQKDLWPEYS DATA SEQUENCE DTFANDTLET EIPERYLEKA 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.575 176.600 -0.041 0.000 0.988 7 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 7 K CB 0.000 32.519 32.500 0.032 0.000 1.064 8 P HA 0.092 nan 4.420 nan 0.000 0.265 8 P C -1.109 176.007 177.300 -0.306 0.000 1.193 8 P CA -0.490 62.452 63.100 -0.264 0.000 0.765 8 P CB 0.497 31.963 31.700 -0.390 0.000 0.823 9 V N 3.822 123.535 119.914 -0.336 0.000 2.370 9 V HA 0.238 4.358 4.120 0.000 0.000 0.279 9 V C -0.527 175.379 176.094 -0.312 0.000 1.029 9 V CA -0.533 61.650 62.300 -0.195 0.000 0.870 9 V CB 0.545 32.314 31.823 -0.091 0.000 0.984 9 V HN 0.567 nan 8.190 nan 0.000 0.451 10 W N 2.564 123.867 121.300 0.005 0.000 2.361 10 W HA 0.386 5.046 4.660 0.000 0.000 0.309 10 W C 0.375 176.903 176.519 0.016 0.000 1.122 10 W CA -0.641 56.708 57.345 0.007 0.000 1.208 10 W CB 0.572 30.034 29.460 0.005 0.000 1.246 10 W HN 0.459 nan 8.180 nan 0.000 0.490 11 D N 3.558 124.078 120.400 0.200 0.000 2.383 11 D HA 0.062 4.702 4.640 0.000 0.000 0.245 11 D C 0.878 177.290 176.300 0.186 0.000 1.263 11 D CA 0.094 54.184 54.000 0.150 0.000 0.936 11 D CB 0.589 41.452 40.800 0.105 0.000 1.053 11 D HN 0.424 nan 8.370 nan 0.000 0.507 12 R N 1.704 122.298 120.500 0.158 0.000 2.320 12 R HA 0.020 4.360 4.340 0.000 0.000 0.211 12 R C 1.324 177.693 176.300 0.116 0.000 0.931 12 R CA 0.450 56.629 56.100 0.132 0.000 1.071 12 R CB 0.132 30.490 30.300 0.097 0.000 1.025 12 R HN 0.390 nan 8.270 nan 0.000 0.495 13 T N -3.903 110.725 114.554 0.123 0.000 3.010 13 T HA -0.012 4.338 4.350 0.000 0.000 0.257 13 T C 1.499 176.260 174.700 0.101 0.000 1.020 13 T CA -0.047 62.108 62.100 0.091 0.000 0.938 13 T CB -0.033 68.872 68.868 0.062 0.000 1.049 13 T HN 0.225 nan 8.240 nan 0.000 0.522 14 H N 1.425 120.540 119.070 0.074 0.000 2.289 14 H HA -0.169 4.387 4.556 0.000 0.000 0.296 14 H C 2.226 177.602 175.328 0.079 0.000 1.091 14 H CA 2.530 58.623 56.048 0.074 0.000 1.274 14 H CB -0.631 29.190 29.762 0.098 0.000 1.364 14 H HN 0.534 nan 8.280 nan 0.000 0.490 15 H N -0.185 118.833 119.070 -0.086 0.000 2.290 15 H HA -0.076 4.481 4.556 0.000 0.000 0.298 15 H C 2.261 177.486 175.328 -0.171 0.000 1.087 15 H CA 2.186 58.146 56.048 -0.146 0.000 1.291 15 H CB -0.725 29.039 29.762 0.002 0.000 1.369 15 H HN 0.480 nan 8.280 nan 0.000 0.492 16 A N 0.826 123.587 122.820 -0.099 0.000 1.883 16 A HA -0.201 4.119 4.320 0.000 0.000 0.217 16 A C 2.275 179.744 177.584 -0.191 0.000 1.186 16 A CA 1.952 53.902 52.037 -0.145 0.000 0.624 16 A CB -0.438 18.537 19.000 -0.042 0.000 0.822 16 A HN 0.511 nan 8.150 nan 0.000 0.444 17 K N -1.233 119.069 120.400 -0.164 0.000 2.147 17 K HA -0.090 4.231 4.320 0.000 0.000 0.205 17 K C 2.095 178.563 176.600 -0.221 0.000 1.049 17 K CA 1.594 57.789 56.287 -0.153 0.000 0.936 17 K CB -0.220 32.220 32.500 -0.101 0.000 0.722 17 K HN 0.671 nan 8.250 nan 0.000 0.446 18 M N -0.375 119.017 119.600 -0.347 0.000 2.287 18 M HA -0.003 4.477 4.480 0.000 0.000 0.266 18 M C 1.797 177.861 176.300 -0.393 0.000 1.079 18 M CA 1.302 56.373 55.300 -0.382 0.000 1.146 18 M CB 0.235 32.520 32.600 -0.525 0.000 1.374 18 M HN 0.092 nan 8.290 nan 0.000 0.435 19 A N -0.478 122.058 122.820 -0.473 0.000 2.140 19 A HA 0.192 4.512 4.320 0.000 0.000 0.209 19 A C 0.869 178.281 177.584 -0.286 0.000 1.181 19 A CA 0.156 51.928 52.037 -0.442 0.000 0.824 19 A CB -0.494 18.125 19.000 -0.635 0.000 0.879 19 A HN 0.408 nan 8.150 nan 0.000 0.480 20 T N 0.814 115.228 114.554 -0.235 0.000 2.866 20 T HA 0.365 4.715 4.350 0.000 0.000 0.293 20 T C 1.469 176.091 174.700 -0.129 0.000 1.005 20 T CA 1.310 63.317 62.100 -0.154 0.000 1.162 20 T CB 0.373 69.170 68.868 -0.119 0.000 0.968 20 T HN 1.364 nan 8.240 nan 0.000 0.530 21 G N 2.700 111.436 108.800 -0.106 0.000 2.267 21 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 21 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 21 G C 0.732 175.575 174.900 -0.095 0.000 0.998 21 G CA 0.505 45.553 45.100 -0.087 0.000 0.620 21 G HN 0.651 nan 8.290 nan 0.000 0.529 22 I N 0.412 120.906 120.570 -0.127 0.000 3.136 22 I HA 0.586 4.756 4.170 0.000 0.000 0.262 22 I C 1.605 177.638 176.117 -0.141 0.000 1.132 22 I CA 1.691 62.911 61.300 -0.133 0.000 1.450 22 I CB 0.164 38.062 38.000 -0.169 0.000 1.315 22 I HN 1.332 nan 8.210 nan 0.000 0.460 23 G N 0.723 109.417 108.800 -0.177 0.000 2.555 23 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 23 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 23 G C -1.599 173.172 174.900 -0.215 0.000 1.275 23 G CA -0.576 44.426 45.100 -0.165 0.000 0.871 23 G HN 0.191 nan 8.290 nan 0.000 0.603 24 D N 0.228 120.530 120.400 -0.164 0.000 2.502 24 D HA 0.631 5.271 4.640 0.000 0.000 0.249 24 D C -0.881 175.325 176.300 -0.156 0.000 1.092 24 D CA -1.714 52.199 54.000 -0.144 0.000 0.839 24 D CB 2.023 42.818 40.800 -0.008 0.000 1.264 24 D HN 0.214 nan 8.370 nan 0.000 0.511 25 P HA 0.051 nan 4.420 nan 0.000 0.255 25 P C 0.566 177.809 177.300 -0.096 0.000 1.301 25 P CA 0.180 63.226 63.100 -0.091 0.000 0.817 25 P CB 0.685 32.216 31.700 -0.281 0.000 1.259 26 Q N 0.213 119.924 119.800 -0.149 0.000 2.181 26 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 26 Q C 2.249 178.140 176.000 -0.183 0.000 0.980 26 Q CA 2.029 57.758 55.803 -0.123 0.000 0.862 26 Q CB -1.327 27.345 28.738 -0.110 0.000 0.905 26 Q HN 0.533 nan 8.270 nan 0.000 0.429 27 C N -1.491 117.598 119.300 -0.351 0.000 2.466 27 C HA 0.067 4.527 4.460 0.000 0.000 0.283 27 C C 1.436 176.125 174.990 -0.502 0.000 1.472 27 C CA -0.355 58.377 59.018 -0.476 0.000 1.765 27 C CB -1.343 25.999 27.740 -0.664 0.000 1.724 27 C HN 0.241 nan 8.230 nan 0.000 0.560 28 F N 0.657 120.561 119.950 -0.076 0.000 2.678 28 F HA 0.346 4.873 4.527 0.000 0.000 0.305 28 F C 1.295 177.035 175.800 -0.099 0.000 1.090 28 F CA -0.764 57.194 58.000 -0.069 0.000 1.272 28 F CB -0.369 38.592 39.000 -0.065 0.000 1.060 28 F HN 0.067 nan 8.300 nan 0.000 0.576 29 K N 0.756 121.172 120.400 0.027 0.000 2.530 29 K HA 0.195 4.515 4.320 0.000 0.000 0.280 29 K C 1.373 177.966 176.600 -0.011 0.000 1.004 29 K CA 1.239 57.513 56.287 -0.021 0.000 1.071 29 K CB -0.032 32.462 32.500 -0.011 0.000 0.876 29 K HN 0.478 nan 8.250 nan 0.000 0.487 30 G N 3.833 112.610 108.800 -0.038 0.000 2.234 30 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 30 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 30 G C 0.729 175.638 174.900 0.014 0.000 0.987 30 G CA 0.545 45.657 45.100 0.020 0.000 0.625 30 G HN 0.660 nan 8.290 nan 0.000 0.532 31 M N 0.445 120.041 119.600 -0.007 0.000 2.619 31 M HA 0.316 4.796 4.480 0.000 0.000 0.251 31 M C 2.535 178.827 176.300 -0.013 0.000 1.106 31 M CA 1.283 56.595 55.300 0.020 0.000 1.086 31 M CB 0.131 32.778 32.600 0.079 0.000 1.465 31 M HN 0.468 nan 8.290 nan 0.000 0.506 32 A N 0.273 123.034 122.820 -0.099 0.000 2.195 32 A HA 0.482 4.802 4.320 0.000 0.000 0.210 32 A C 1.398 179.051 177.584 0.114 0.000 1.165 32 A CA 0.758 52.748 52.037 -0.078 0.000 0.806 32 A CB -0.386 18.366 19.000 -0.413 0.000 0.847 32 A HN 0.534 nan 8.150 nan 0.000 0.482 33 G N 0.128 109.021 108.800 0.156 0.000 2.525 33 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 33 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 33 G C -0.282 174.826 174.900 0.348 0.000 1.238 33 G CA -0.043 45.179 45.100 0.204 0.000 0.926 33 G HN 0.598 nan 8.290 nan 0.000 0.574 34 K N 1.028 121.564 120.400 0.226 0.000 2.298 34 K HA 0.478 4.798 4.320 0.000 0.000 0.280 34 K C 0.837 177.530 176.600 0.156 0.000 1.032 34 K CA 0.407 56.791 56.287 0.162 0.000 0.958 34 K CB 1.108 33.645 32.500 0.062 0.000 0.978 34 K HN 0.890 nan 8.250 nan 0.000 0.472 35 S N 1.471 117.124 115.700 -0.078 0.000 2.565 35 S HA 0.059 4.529 4.470 0.000 0.000 0.276 35 S C 0.903 175.453 174.600 -0.084 0.000 1.326 35 S CA -0.597 57.465 58.200 -0.229 0.000 1.045 35 S CB 1.548 64.275 63.200 -0.789 0.000 0.918 35 S HN 0.756 nan 8.310 nan 0.000 0.505 36 K N 1.056 121.441 120.400 -0.026 0.000 2.228 36 K HA 0.128 4.448 4.320 0.000 0.000 0.202 36 K C -0.660 175.535 176.600 -0.675 0.000 1.051 36 K CA 0.717 56.788 56.287 -0.361 0.000 0.960 36 K CB 0.019 32.242 32.500 -0.461 0.000 0.743 36 K HN 0.675 nan 8.250 nan 0.000 0.458 37 F N -0.672 119.265 119.950 -0.021 0.000 2.654 37 F HA 0.387 4.914 4.527 0.000 0.000 0.334 37 F C -0.477 175.300 175.800 -0.038 0.000 1.078 37 F CA -1.123 56.799 58.000 -0.131 0.000 0.986 37 F CB 1.645 40.395 39.000 -0.416 0.000 1.362 37 F HN -0.173 nan 8.300 nan 0.000 0.498 38 N N -1.454 117.330 118.700 0.140 0.000 2.647 38 N HA 0.542 5.282 4.740 0.000 0.000 0.266 38 N C -1.757 173.779 175.510 0.044 0.000 1.373 38 N CA -0.877 52.212 53.050 0.065 0.000 0.807 38 N CB 1.790 40.276 38.487 -0.001 0.000 1.513 38 N HN 0.200 nan 8.380 nan 0.000 0.505 39 V N 1.044 120.973 119.914 0.025 0.000 2.644 39 V HA 0.219 4.339 4.120 0.000 0.000 0.305 39 V C 1.487 177.574 176.094 -0.012 0.000 1.053 39 V CA 1.941 64.246 62.300 0.008 0.000 1.186 39 V CB -0.010 31.814 31.823 0.001 0.000 0.895 39 V HN 1.052 nan 8.190 nan 0.000 0.490 40 G N 3.660 112.442 108.800 -0.030 0.000 2.254 40 G HA2 -0.187 3.773 3.960 0.000 0.000 0.225 40 G HA3 -0.187 3.773 3.960 0.000 0.000 0.225 40 G C -0.025 174.845 174.900 -0.050 0.000 1.003 40 G CA 0.013 45.090 45.100 -0.037 0.000 0.622 40 G HN 0.671 nan 8.290 nan 0.000 0.507 41 D N 1.352 121.722 120.400 -0.050 0.000 2.399 41 D HA 0.411 5.051 4.640 0.000 0.000 0.241 41 D C 0.820 177.043 176.300 -0.127 0.000 1.133 41 D CA 0.204 54.169 54.000 -0.057 0.000 0.890 41 D CB 0.485 41.282 40.800 -0.005 0.000 1.201 41 D HN 0.193 nan 8.370 nan 0.000 0.432 42 R N 1.116 121.547 120.500 -0.115 0.000 2.265 42 R HA 0.426 4.766 4.340 0.000 0.000 0.319 42 R C -0.367 175.815 176.300 -0.198 0.000 1.006 42 R CA -0.679 55.334 56.100 -0.146 0.000 0.880 42 R CB 1.076 31.320 30.300 -0.093 0.000 1.077 42 R HN 0.293 nan 8.270 nan 0.000 0.454 43 V N -0.041 119.711 119.914 -0.270 0.000 2.962 43 V HA 0.651 4.772 4.120 0.000 0.000 0.313 43 V C -0.229 175.742 176.094 -0.205 0.000 1.099 43 V CA -1.280 60.822 62.300 -0.330 0.000 0.971 43 V CB 2.582 34.041 31.823 -0.607 0.000 1.028 43 V HN 0.715 nan 8.190 nan 0.000 0.430 44 R N 1.960 122.366 120.500 -0.156 0.000 2.589 44 R HA 0.707 5.047 4.340 0.000 0.000 0.293 44 R C -1.450 174.817 176.300 -0.055 0.000 0.963 44 R CA -0.886 55.174 56.100 -0.066 0.000 0.905 44 R CB 1.652 31.924 30.300 -0.046 0.000 1.144 44 R HN 0.745 nan 8.270 nan 0.000 0.459 45 I N 4.338 124.909 120.570 0.003 0.000 2.352 45 I HA 0.148 4.318 4.170 0.000 0.000 0.290 45 I C 0.180 176.313 176.117 0.028 0.000 1.036 45 I CA -0.086 61.227 61.300 0.021 0.000 1.336 45 I CB 1.148 39.157 38.000 0.015 0.000 1.407 45 I HN 0.415 nan 8.210 nan 0.000 0.497 46 K N 4.243 124.682 120.400 0.066 0.000 2.326 46 K HA 0.056 4.376 4.320 0.000 0.000 0.275 46 K C -0.072 176.580 176.600 0.088 0.000 1.018 46 K CA -0.300 56.016 56.287 0.049 0.000 0.962 46 K CB 0.486 32.993 32.500 0.013 0.000 0.953 46 K HN 0.373 nan 8.250 nan 0.000 0.475 47 D N 4.030 124.450 120.400 0.035 0.000 2.713 47 D HA 0.091 4.731 4.640 0.000 0.000 0.229 47 D C -0.309 176.009 176.300 0.030 0.000 1.136 47 D CA -0.165 53.855 54.000 0.033 0.000 1.010 47 D CB -0.347 40.452 40.800 -0.001 0.000 1.084 47 D HN 0.311 nan 8.370 nan 0.000 0.495 48 L N 1.469 122.728 121.223 0.059 0.000 2.467 48 L HA 0.258 4.598 4.340 0.000 0.000 0.270 48 L C -1.522 175.360 176.870 0.019 0.000 1.205 48 L CA -1.704 53.130 54.840 -0.010 0.000 0.828 48 L CB -0.110 41.859 42.059 -0.151 0.000 1.101 48 L HN 0.127 nan 8.230 nan 0.000 0.479 49 P HA -0.019 nan 4.420 nan 0.000 0.264 49 P C -0.618 176.678 177.300 -0.006 0.000 1.193 49 P CA 0.028 63.109 63.100 -0.031 0.000 0.763 49 P CB 0.369 32.032 31.700 -0.063 0.000 0.810 50 D N 1.991 122.385 120.400 -0.010 0.000 2.368 50 D HA 0.045 4.685 4.640 0.000 0.000 0.218 50 D C 0.314 176.610 176.300 -0.007 0.000 1.112 50 D CA -0.319 53.691 54.000 0.016 0.000 0.834 50 D CB -0.586 40.222 40.800 0.012 0.000 0.953 50 D HN 0.073 nan 8.370 nan 0.000 0.505 51 L N 0.932 122.086 121.223 -0.115 0.000 2.640 51 L HA 0.014 4.354 4.340 0.000 0.000 0.280 51 L C 0.181 176.932 176.870 -0.199 0.000 1.229 51 L CA 0.830 55.475 54.840 -0.325 0.000 0.919 51 L CB -0.683 41.020 42.059 -0.593 0.000 1.168 51 L HN 0.122 nan 8.230 nan 0.000 0.496 52 F N 2.111 122.150 119.950 0.149 0.000 2.547 52 F HA -0.328 4.199 4.527 0.000 0.000 0.660 52 F C 0.003 176.051 175.800 0.414 0.000 0.492 52 F CA 1.756 59.902 58.000 0.245 0.000 0.849 52 F CB -1.862 37.268 39.000 0.218 0.000 1.694 52 F HN 0.597 nan 8.300 nan 0.000 0.262 53 Y N -0.713 119.808 120.300 0.369 0.000 2.521 53 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 53 Y C -0.422 175.612 175.900 0.223 0.000 1.176 53 Y CA -0.565 57.714 58.100 0.298 0.000 1.079 53 Y CB 1.857 40.561 38.460 0.407 0.000 1.341 53 Y HN 0.174 nan 8.280 nan 0.000 0.456 54 T N 4.518 118.798 114.554 -0.456 0.000 3.003 54 T HA 0.452 4.802 4.350 0.000 0.000 0.354 54 T C -0.932 173.464 174.700 -0.506 0.000 1.651 54 T CA -0.639 61.266 62.100 -0.325 0.000 1.103 54 T CB 1.085 69.907 68.868 -0.077 0.000 1.450 54 T HN 0.774 nan 8.240 nan 0.000 0.484 55 R N 1.616 121.907 120.500 -0.348 0.000 2.596 55 R HA 0.235 4.575 4.340 0.000 0.000 0.369 55 R C -0.342 175.804 176.300 -0.256 0.000 1.042 55 R CA -0.236 55.709 56.100 -0.259 0.000 1.120 55 R CB 0.922 31.146 30.300 -0.126 0.000 1.353 55 R HN 0.479 nan 8.270 nan 0.000 0.564 56 T N 2.234 116.555 114.554 -0.388 0.000 2.929 56 T HA 0.273 4.623 4.350 0.000 0.000 0.331 56 T C 0.013 174.462 174.700 -0.419 0.000 1.120 56 T CA -0.602 61.175 62.100 -0.537 0.000 0.973 56 T CB 0.529 68.722 68.868 -1.125 0.000 1.036 56 T HN -0.070 nan 8.240 nan 0.000 0.502 57 M N 2.025 121.376 119.600 -0.415 0.000 2.240 57 M HA 0.011 4.492 4.480 0.000 0.000 0.346 57 M C 1.940 177.990 176.300 -0.418 0.000 1.236 57 M CA 0.606 55.647 55.300 -0.432 0.000 0.986 57 M CB -0.312 31.852 32.600 -0.727 0.000 1.786 57 M HN 0.411 nan 8.290 nan 0.000 0.457 58 T N 1.682 116.110 114.554 -0.210 0.000 2.803 58 T HA -0.193 4.157 4.350 0.000 0.000 0.269 58 T C 1.341 175.964 174.700 -0.128 0.000 1.052 58 T CA 1.962 63.987 62.100 -0.125 0.000 1.136 58 T CB -0.591 68.265 68.868 -0.019 0.000 0.864 58 T HN 0.764 nan 8.240 nan 0.000 0.467 59 Y N 2.280 122.522 120.300 -0.097 0.000 2.569 59 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 59 Y C 2.239 177.899 175.900 -0.399 0.000 1.144 59 Y CA 0.944 58.934 58.100 -0.183 0.000 1.321 59 Y CB -1.431 37.019 38.460 -0.018 0.000 0.982 59 Y HN 0.248 nan 8.280 nan 0.000 0.558 60 T N -2.787 111.420 114.554 -0.578 0.000 3.037 60 T HA 0.204 4.554 4.350 0.000 0.000 0.251 60 T C 0.753 175.221 174.700 -0.387 0.000 1.079 60 T CA -0.496 61.217 62.100 -0.645 0.000 1.067 60 T CB -0.129 68.296 68.868 -0.737 0.000 0.948 60 T HN 0.013 nan 8.240 nan 0.000 0.496 61 R N 1.761 122.104 120.500 -0.263 0.000 2.538 61 R HA 0.352 4.693 4.340 0.000 0.000 0.282 61 R C 1.703 177.933 176.300 -0.117 0.000 1.009 61 R CA 0.660 56.672 56.100 -0.146 0.000 1.063 61 R CB -0.997 29.244 30.300 -0.097 0.000 0.945 61 R HN 0.590 nan 8.270 nan 0.000 0.414 62 G N 0.552 109.309 108.800 -0.071 0.000 2.189 62 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 62 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 62 G C 0.332 175.198 174.900 -0.058 0.000 0.975 62 G CA 0.481 45.548 45.100 -0.054 0.000 0.644 62 G HN 0.920 nan 8.290 nan 0.000 0.537 63 A N -0.491 122.280 122.820 -0.082 0.000 2.286 63 A HA 0.788 5.109 4.320 0.000 0.000 0.286 63 A C 0.436 178.082 177.584 0.103 0.000 1.097 63 A CA 0.780 52.787 52.037 -0.049 0.000 0.821 63 A CB 0.842 19.705 19.000 -0.229 0.000 1.076 63 A HN 0.655 nan 8.150 nan 0.000 0.490 64 T N 0.635 115.263 114.554 0.123 0.000 2.797 64 T HA 0.654 5.004 4.350 0.000 0.000 0.279 64 T C 0.362 175.109 174.700 0.079 0.000 0.991 64 T CA 0.265 62.410 62.100 0.075 0.000 0.979 64 T CB 1.523 70.390 68.868 -0.002 0.000 0.943 64 T HN 1.118 nan 8.240 nan 0.000 0.444 65 G N 1.215 109.918 108.800 -0.161 0.000 2.949 65 G HA2 0.672 4.632 3.960 0.000 0.000 0.285 65 G HA3 0.672 4.632 3.960 0.000 0.000 0.285 65 G C -1.156 173.517 174.900 -0.379 0.000 1.395 65 G CA -0.622 44.183 45.100 -0.492 0.000 0.901 65 G HN 0.590 nan 8.290 nan 0.000 0.519 66 T N 0.881 115.206 114.554 -0.381 0.000 2.807 66 T HA 0.444 4.794 4.350 0.000 0.000 0.279 66 T C 0.171 174.722 174.700 -0.249 0.000 0.993 66 T CA -0.129 61.820 62.100 -0.253 0.000 0.970 66 T CB 1.207 69.976 68.868 -0.164 0.000 0.950 66 T HN 0.340 nan 8.240 nan 0.000 0.441 67 I N 3.652 124.098 120.570 -0.207 0.000 2.533 67 I HA 0.076 4.246 4.170 0.000 0.000 0.284 67 I C 1.402 177.478 176.117 -0.068 0.000 1.109 67 I CA -0.007 61.210 61.300 -0.137 0.000 1.412 67 I CB 0.978 38.906 38.000 -0.121 0.000 1.396 67 I HN 0.529 nan 8.210 nan 0.000 0.543 68 V N 2.975 122.866 119.914 -0.038 0.000 3.605 68 V HA 0.414 4.534 4.120 0.000 0.000 0.284 68 V C 0.477 176.580 176.094 0.015 0.000 1.386 68 V CA -0.087 62.202 62.300 -0.017 0.000 1.053 68 V CB -0.093 31.715 31.823 -0.024 0.000 0.857 68 V HN 0.889 nan 8.190 nan 0.000 0.436 69 R N -0.111 120.415 120.500 0.043 0.000 2.725 69 R HA 0.442 4.782 4.340 0.000 0.000 0.254 69 R C -2.435 173.904 176.300 0.065 0.000 1.076 69 R CA -0.750 55.379 56.100 0.049 0.000 0.940 69 R CB 1.581 31.908 30.300 0.044 0.000 1.260 69 R HN 0.201 nan 8.270 nan 0.000 0.466 70 L N 5.181 126.416 121.223 0.020 0.000 2.288 70 L HA 0.202 4.542 4.340 0.000 0.000 0.283 70 L C 1.472 178.384 176.870 0.070 0.000 1.072 70 L CA 0.016 54.825 54.840 -0.052 0.000 0.862 70 L CB 1.436 43.333 42.059 -0.270 0.000 1.245 70 L HN 0.654 nan 8.230 nan 0.000 0.432 71 V N 2.379 122.287 119.914 -0.009 0.000 2.358 71 V HA -0.000 4.120 4.120 0.000 0.000 0.246 71 V C 0.299 176.459 176.094 0.111 0.000 1.047 71 V CA 1.244 63.538 62.300 -0.011 0.000 1.035 71 V CB -1.112 30.606 31.823 -0.174 0.000 0.658 71 V HN 0.711 nan 8.190 nan 0.000 0.452 72 Y N -2.448 117.973 120.300 0.200 0.000 3.035 72 Y HA 0.702 5.252 4.550 0.000 0.000 0.388 72 Y C -1.037 174.762 175.900 -0.167 0.000 1.268 72 Y CA -2.047 56.071 58.100 0.029 0.000 1.128 72 Y CB 0.246 38.678 38.460 -0.047 0.000 1.820 72 Y HN 0.085 nan 8.280 nan 0.000 0.432 73 E N 0.865 121.031 120.200 -0.057 0.000 2.212 73 E HA 0.696 5.046 4.350 0.000 0.000 0.268 73 E C -1.227 175.401 176.600 0.046 0.000 0.902 73 E CA -0.961 55.283 56.400 -0.260 0.000 0.779 73 E CB 2.147 31.485 29.700 -0.603 0.000 1.172 73 E HN 0.733 nan 8.360 nan 0.000 0.409 74 S N 2.405 118.112 115.700 0.011 0.000 2.622 74 S HA 0.370 4.840 4.470 0.000 0.000 0.275 74 S C -2.979 171.541 174.600 -0.133 0.000 1.112 74 S CA -1.224 56.837 58.200 -0.232 0.000 0.837 74 S CB 1.201 64.248 63.200 -0.256 0.000 1.082 74 S HN 0.128 nan 8.310 nan 0.000 0.456 75 P HA 0.393 nan 4.420 nan 0.000 0.272 75 P C -0.937 176.465 177.300 0.171 0.000 1.223 75 P CA -0.142 62.874 63.100 -0.141 0.000 0.784 75 P CB 0.428 31.980 31.700 -0.248 0.000 0.923 76 A N 2.460 125.418 122.820 0.230 0.000 2.445 76 A HA 0.389 4.709 4.320 0.000 0.000 0.242 76 A C 1.648 179.422 177.584 0.316 0.000 1.075 76 A CA 0.413 52.650 52.037 0.334 0.000 0.777 76 A CB -0.433 18.672 19.000 0.176 0.000 1.013 76 A HN 0.594 nan 8.150 nan 0.000 0.493 77 A N 1.284 124.333 122.820 0.381 0.000 1.978 77 A HA -0.129 4.192 4.320 0.000 0.000 0.220 77 A C 1.672 179.517 177.584 0.435 0.000 1.170 77 A CA 2.138 54.392 52.037 0.361 0.000 0.636 77 A CB -0.578 18.634 19.000 0.353 0.000 0.810 77 A HN 0.879 nan 8.150 nan 0.000 0.448 78 E N 0.350 120.784 120.200 0.389 0.000 2.209 78 E HA -0.157 4.194 4.350 0.000 0.000 0.196 78 E C 1.300 178.159 176.600 0.432 0.000 0.993 78 E CA 1.522 58.194 56.400 0.453 0.000 0.819 78 E CB -0.105 29.772 29.700 0.294 0.000 0.745 78 E HN 0.630 nan 8.360 nan 0.000 0.477 79 D N -0.609 119.972 120.400 0.301 0.000 2.338 79 D HA -0.049 4.592 4.640 0.000 0.000 0.224 79 D C 1.727 178.166 176.300 0.231 0.000 0.967 79 D CA 0.422 54.568 54.000 0.245 0.000 0.896 79 D CB -0.150 40.738 40.800 0.147 0.000 1.028 79 D HN 0.176 nan 8.370 nan 0.000 0.493 80 E N 0.952 121.260 120.200 0.181 0.000 2.118 80 E HA -0.136 4.214 4.350 0.000 0.000 0.195 80 E C 1.785 178.421 176.600 0.061 0.000 0.992 80 E CA 0.923 57.392 56.400 0.115 0.000 0.804 80 E CB 0.061 29.817 29.700 0.093 0.000 0.741 80 E HN 0.114 nan 8.360 nan 0.000 0.458 81 A N -0.480 122.366 122.820 0.045 0.000 2.216 81 A HA -0.087 4.233 4.320 0.000 0.000 0.214 81 A C 1.014 178.291 177.584 -0.511 0.000 1.160 81 A CA 0.706 52.576 52.037 -0.279 0.000 0.725 81 A CB -0.239 18.431 19.000 -0.549 0.000 0.784 81 A HN 0.305 nan 8.150 nan 0.000 0.472 82 F N -1.329 118.618 119.950 -0.006 0.000 2.735 82 F HA 0.397 4.924 4.527 0.000 0.000 0.308 82 F C 1.526 177.354 175.800 0.048 0.000 1.112 82 F CA 0.237 58.242 58.000 0.008 0.000 1.235 82 F CB 0.490 39.510 39.000 0.033 0.000 1.027 82 F HN 0.261 nan 8.300 nan 0.000 0.528 83 G N 1.044 109.929 108.800 0.142 0.000 2.160 83 G HA2 -0.336 3.624 3.960 0.000 0.000 0.251 83 G HA3 -0.336 3.624 3.960 0.000 0.000 0.251 83 G C -0.240 174.745 174.900 0.142 0.000 1.008 83 G CA -0.101 45.085 45.100 0.144 0.000 0.724 83 G HN 0.491 nan 8.290 nan 0.000 0.514 84 N N 0.358 119.146 118.700 0.147 0.000 2.546 84 N HA 0.489 5.229 4.740 0.000 0.000 0.238 84 N C 0.425 175.990 175.510 0.091 0.000 0.984 84 N CA -0.483 52.634 53.050 0.112 0.000 0.935 84 N CB 0.993 39.550 38.487 0.117 0.000 1.122 84 N HN 0.405 nan 8.380 nan 0.000 0.510 85 E N 1.061 121.310 120.200 0.081 0.000 2.583 85 E HA -0.066 4.284 4.350 0.000 0.000 0.213 85 E C 0.875 177.514 176.600 0.064 0.000 0.989 85 E CA -0.012 56.431 56.400 0.070 0.000 0.991 85 E CB 0.393 30.195 29.700 0.170 0.000 1.040 85 E HN 0.591 nan 8.360 nan 0.000 0.481 86 E N 1.015 121.248 120.200 0.054 0.000 2.265 86 E HA -0.149 4.201 4.350 0.000 0.000 0.196 86 E C -0.065 176.559 176.600 0.039 0.000 0.996 86 E CA 0.762 57.193 56.400 0.052 0.000 0.832 86 E CB -0.364 29.357 29.700 0.035 0.000 0.756 86 E HN 0.233 nan 8.360 nan 0.000 0.491 87 N N 0.261 118.974 118.700 0.021 0.000 2.400 87 N HA 0.390 5.130 4.740 0.000 0.000 0.288 87 N C -1.443 174.052 175.510 -0.026 0.000 1.024 87 N CA -0.567 52.490 53.050 0.011 0.000 0.894 87 N CB 2.414 40.914 38.487 0.021 0.000 1.173 87 N HN -0.154 nan 8.380 nan 0.000 0.487 88 V N 1.548 121.446 119.914 -0.027 0.000 2.604 88 V HA 0.441 4.561 4.120 0.000 0.000 0.305 88 V C -0.250 175.830 176.094 -0.023 0.000 1.043 88 V CA -0.634 61.624 62.300 -0.070 0.000 0.888 88 V CB 1.624 33.395 31.823 -0.087 0.000 0.995 88 V HN 0.804 nan 8.190 nan 0.000 0.429 89 E N 2.322 122.532 120.200 0.017 0.000 2.433 89 E HA 0.453 4.803 4.350 0.000 0.000 0.273 89 E C -1.629 175.005 176.600 0.058 0.000 0.950 89 E CA -1.076 55.352 56.400 0.047 0.000 0.796 89 E CB 1.523 31.274 29.700 0.085 0.000 1.330 89 E HN 0.452 nan 8.360 nan 0.000 0.455 90 W N 0.640 121.986 121.300 0.077 0.000 2.170 90 W HA 0.346 5.006 4.660 0.000 0.000 0.336 90 W C -0.533 175.893 176.519 -0.156 0.000 1.283 90 W CA -0.082 57.226 57.345 -0.063 0.000 1.224 90 W CB 0.558 29.850 29.460 -0.279 0.000 1.132 90 W HN 0.323 nan 8.180 nan 0.000 0.571 91 F N 2.232 122.068 119.950 -0.190 0.000 2.469 91 F HA 0.416 4.943 4.527 0.000 0.000 0.332 91 F C -0.622 174.941 175.800 -0.395 0.000 1.103 91 F CA -1.337 56.513 58.000 -0.250 0.000 0.979 91 F CB 0.901 39.599 39.000 -0.504 0.000 1.137 91 F HN 0.110 nan 8.300 nan 0.000 0.463 92 Y N 0.379 120.724 120.300 0.074 0.000 2.446 92 Y HA 0.421 4.971 4.550 0.000 0.000 0.345 92 Y C 0.069 175.963 175.900 -0.009 0.000 0.984 92 Y CA -1.047 57.065 58.100 0.021 0.000 1.058 92 Y CB 2.136 40.583 38.460 -0.022 0.000 1.220 92 Y HN 0.407 nan 8.280 nan 0.000 0.455 93 S N 3.815 119.591 115.700 0.128 0.000 2.452 93 S HA 0.600 5.070 4.470 0.000 0.000 0.284 93 S C -0.712 173.891 174.600 0.005 0.000 1.171 93 S CA -0.396 57.844 58.200 0.068 0.000 1.064 93 S CB -0.358 62.876 63.200 0.056 0.000 0.967 93 S HN 0.509 nan 8.310 nan 0.000 0.484 94 I N 4.741 125.275 120.570 -0.059 0.000 2.474 94 I HA 0.434 4.604 4.170 0.000 0.000 0.294 94 I C -0.690 175.222 176.117 -0.341 0.000 1.005 94 I CA -1.005 60.136 61.300 -0.264 0.000 1.113 94 I CB 2.112 39.863 38.000 -0.414 0.000 1.289 94 I HN 0.240 nan 8.210 nan 0.000 0.436 95 V N 6.356 126.034 119.914 -0.393 0.000 2.398 95 V HA 0.421 4.541 4.120 0.000 0.000 0.286 95 V C -0.543 175.299 176.094 -0.419 0.000 1.026 95 V CA -0.401 61.738 62.300 -0.268 0.000 0.868 95 V CB 1.247 32.996 31.823 -0.123 0.000 0.982 95 V HN 0.369 nan 8.190 nan 0.000 0.443 96 F N 2.399 122.324 119.950 -0.041 0.000 2.492 96 F HA 0.754 5.281 4.527 0.000 0.000 0.327 96 F C 0.622 176.375 175.800 -0.079 0.000 1.079 96 F CA -0.765 57.191 58.000 -0.072 0.000 0.967 96 F CB 1.578 40.525 39.000 -0.089 0.000 1.169 96 F HN 0.520 nan 8.300 nan 0.000 0.472 97 A N 2.351 125.230 122.820 0.098 0.000 2.366 97 A HA 0.238 4.558 4.320 0.000 0.000 0.272 97 A C 1.094 178.640 177.584 -0.064 0.000 1.135 97 A CA -0.486 51.559 52.037 0.013 0.000 0.804 97 A CB 0.579 19.584 19.000 0.008 0.000 1.064 97 A HN 0.841 nan 8.150 nan 0.000 0.499 98 Q N 1.901 121.600 119.800 -0.169 0.000 2.152 98 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 98 Q C 1.865 177.670 176.000 -0.325 0.000 0.985 98 Q CA 2.269 57.841 55.803 -0.385 0.000 0.863 98 Q CB -0.243 27.918 28.738 -0.962 0.000 0.904 98 Q HN 1.000 nan 8.270 nan 0.000 0.422 99 K N 0.058 120.368 120.400 -0.150 0.000 2.280 99 K HA -0.128 4.192 4.320 0.000 0.000 0.202 99 K C 0.922 177.507 176.600 -0.026 0.000 1.047 99 K CA 1.451 57.759 56.287 0.034 0.000 0.942 99 K CB 0.035 32.601 32.500 0.111 0.000 0.739 99 K HN -0.019 nan 8.250 nan 0.000 0.457 100 D N 0.925 121.271 120.400 -0.090 0.000 2.323 100 D HA 0.031 4.671 4.640 0.000 0.000 0.209 100 D C 1.850 178.008 176.300 -0.238 0.000 0.973 100 D CA 0.643 54.581 54.000 -0.103 0.000 0.874 100 D CB 0.198 40.970 40.800 -0.046 0.000 0.930 100 D HN 0.256 nan 8.370 nan 0.000 0.521 101 L N -1.513 119.440 121.223 -0.450 0.000 2.221 101 L HA 0.111 4.451 4.340 0.000 0.000 0.202 101 L C 0.162 176.504 176.870 -0.881 0.000 1.074 101 L CA 0.345 54.642 54.840 -0.904 0.000 0.795 101 L CB 0.095 41.257 42.059 -1.494 0.000 0.960 101 L HN -0.042 nan 8.230 nan 0.000 0.458 102 W N -0.423 120.857 121.300 -0.034 0.000 2.362 102 W HA 0.374 5.034 4.660 0.000 0.000 0.316 102 W C -1.936 174.629 176.519 0.077 0.000 1.024 102 W CA -1.766 55.595 57.345 0.028 0.000 1.270 102 W CB 0.211 29.714 29.460 0.072 0.000 1.273 102 W HN -0.263 nan 8.180 nan 0.000 0.424 103 P HA -0.310 nan 4.420 nan 0.000 0.217 103 P C 1.604 179.011 177.300 0.179 0.000 1.151 103 P CA 1.952 65.147 63.100 0.157 0.000 0.849 103 P CB 0.301 32.069 31.700 0.113 0.000 0.787 104 E N -1.171 119.154 120.200 0.208 0.000 2.502 104 E HA -0.139 4.211 4.350 0.000 0.000 0.194 104 E C 0.079 176.789 176.600 0.184 0.000 1.062 104 E CA -0.086 56.407 56.400 0.157 0.000 0.867 104 E CB -1.007 28.756 29.700 0.105 0.000 0.888 104 E HN 0.266 nan 8.360 nan 0.000 0.510 105 Y N 2.431 122.827 120.300 0.161 0.000 2.717 105 Y HA -0.053 4.497 4.550 0.000 0.000 0.330 105 Y C 0.741 176.724 175.900 0.138 0.000 1.217 105 Y CA 0.370 58.575 58.100 0.175 0.000 1.506 105 Y CB 0.597 39.195 38.460 0.230 0.000 1.268 105 Y HN -0.081 nan 8.280 nan 0.000 0.561 106 S N 3.457 119.094 115.700 -0.105 0.000 2.549 106 S HA -0.000 4.470 4.470 0.000 0.000 0.279 106 S C 0.850 175.453 174.600 0.005 0.000 1.321 106 S CA -0.724 57.438 58.200 -0.063 0.000 1.054 106 S CB 0.381 63.478 63.200 -0.172 0.000 0.899 106 S HN 0.744 nan 8.310 nan 0.000 0.497 107 D N 3.386 123.773 120.400 -0.022 0.000 2.310 107 D HA -0.044 4.596 4.640 0.000 0.000 0.212 107 D C 1.593 177.841 176.300 -0.088 0.000 0.965 107 D CA 0.964 54.964 54.000 -0.002 0.000 0.879 107 D CB -0.212 40.582 40.800 -0.010 0.000 0.921 107 D HN 0.600 nan 8.370 nan 0.000 0.510 108 T N 0.133 114.519 114.554 -0.281 0.000 2.915 108 T HA -0.103 4.247 4.350 0.000 0.000 0.269 108 T C 0.654 175.067 174.700 -0.478 0.000 1.071 108 T CA 0.650 62.459 62.100 -0.485 0.000 1.132 108 T CB -0.072 68.289 68.868 -0.845 0.000 0.878 108 T HN 0.088 nan 8.240 nan 0.000 0.479 109 F N 0.524 120.499 119.950 0.042 0.000 2.848 109 F HA 0.612 5.139 4.527 0.000 0.000 0.321 109 F C 1.286 177.219 175.800 0.221 0.000 1.281 109 F CA -1.632 56.436 58.000 0.113 0.000 1.209 109 F CB -0.547 38.505 39.000 0.088 0.000 1.152 109 F HN 0.009 nan 8.300 nan 0.000 0.521 110 A N 0.003 122.969 122.820 0.242 0.000 2.121 110 A HA -0.126 4.194 4.320 0.000 0.000 0.218 110 A C 1.933 179.619 177.584 0.170 0.000 1.154 110 A CA 1.356 53.511 52.037 0.197 0.000 0.679 110 A CB -0.326 18.738 19.000 0.106 0.000 0.795 110 A HN 0.399 nan 8.150 nan 0.000 0.458 111 N N 0.649 119.455 118.700 0.178 0.000 2.353 111 N HA 0.008 4.748 4.740 0.000 0.000 0.185 111 N C -0.732 174.853 175.510 0.125 0.000 1.098 111 N CA 0.140 53.266 53.050 0.127 0.000 0.872 111 N CB -0.020 38.532 38.487 0.107 0.000 0.970 111 N HN 0.359 nan 8.380 nan 0.000 0.467 112 D N 1.290 121.800 120.400 0.184 0.000 2.443 112 D HA 0.078 4.718 4.640 0.000 0.000 0.239 112 D C 1.001 177.321 176.300 0.033 0.000 1.136 112 D CA 0.674 54.755 54.000 0.134 0.000 0.879 112 D CB 0.910 41.859 40.800 0.248 0.000 1.195 112 D HN 0.209 nan 8.370 nan 0.000 0.443 113 T N -1.280 113.295 114.554 0.034 0.000 2.838 113 T HA 0.724 5.074 4.350 0.000 0.000 0.292 113 T C -0.781 173.959 174.700 0.066 0.000 1.113 113 T CA -1.055 61.066 62.100 0.035 0.000 1.008 113 T CB 1.204 70.097 68.868 0.043 0.000 1.259 113 T HN 0.283 nan 8.240 nan 0.000 0.520 114 L N 0.348 121.643 121.223 0.119 0.000 2.470 114 L HA 0.704 5.044 4.340 0.000 0.000 0.268 114 L C -1.077 175.931 176.870 0.230 0.000 0.964 114 L CA -0.496 54.450 54.840 0.177 0.000 0.839 114 L CB 1.923 44.108 42.059 0.210 0.000 1.276 114 L HN 1.013 nan 8.230 nan 0.000 0.403 115 E N 3.266 123.573 120.200 0.178 0.000 2.199 115 E HA 0.651 5.001 4.350 0.000 0.000 0.269 115 E C -1.442 175.264 176.600 0.177 0.000 0.899 115 E CA -0.321 56.167 56.400 0.146 0.000 0.772 115 E CB 2.121 31.869 29.700 0.081 0.000 1.155 115 E HN 0.609 nan 8.360 nan 0.000 0.408 116 T N 2.349 117.011 114.554 0.181 0.000 2.769 116 T HA 0.281 4.631 4.350 0.000 0.000 0.306 116 T C -1.654 173.129 174.700 0.138 0.000 1.400 116 T CA -0.669 61.535 62.100 0.172 0.000 1.007 116 T CB 1.384 70.372 68.868 0.200 0.000 1.392 116 T HN 0.523 nan 8.240 nan 0.000 0.500 117 E N 1.362 121.643 120.200 0.136 0.000 2.179 117 E HA 0.669 5.019 4.350 0.000 0.000 0.275 117 E C -0.825 175.848 176.600 0.121 0.000 0.945 117 E CA -0.681 55.810 56.400 0.152 0.000 0.792 117 E CB 1.965 31.795 29.700 0.217 0.000 1.125 117 E HN 0.418 nan 8.360 nan 0.000 0.397 118 I N 3.360 123.983 120.570 0.088 0.000 2.569 118 I HA 0.302 4.472 4.170 0.000 0.000 0.290 118 I C -2.433 173.627 176.117 -0.094 0.000 1.088 118 I CA -2.501 58.781 61.300 -0.031 0.000 1.047 118 I CB 2.501 40.475 38.000 -0.043 0.000 1.237 118 I HN 0.280 nan 8.210 nan 0.000 0.421 119 P HA 0.082 nan 4.420 nan 0.000 0.274 119 P C 0.350 177.655 177.300 0.007 0.000 1.231 119 P CA -0.077 62.680 63.100 -0.572 0.000 0.790 119 P CB 1.252 32.486 31.700 -0.776 0.000 0.951 120 E N 2.416 122.711 120.200 0.158 0.000 2.147 120 E HA -0.270 4.080 4.350 0.000 0.000 0.199 120 E C 1.954 178.662 176.600 0.179 0.000 1.005 120 E CA 1.573 58.178 56.400 0.341 0.000 0.810 120 E CB -0.103 29.874 29.700 0.463 0.000 0.736 120 E HN 0.411 nan 8.360 nan 0.000 0.460 121 R N -0.775 119.762 120.500 0.061 0.000 2.159 121 R HA -0.189 4.152 4.340 0.000 0.000 0.237 121 R C 1.342 177.546 176.300 -0.160 0.000 1.131 121 R CA 1.758 57.815 56.100 -0.072 0.000 0.982 121 R CB -0.635 29.549 30.300 -0.194 0.000 0.868 121 R HN 0.289 nan 8.270 nan 0.000 0.453 122 Y N 1.132 121.412 120.300 -0.034 0.000 2.490 122 Y HA 0.293 4.843 4.550 0.000 0.000 0.281 122 Y C 0.579 176.429 175.900 -0.084 0.000 1.174 122 Y CA -0.180 57.885 58.100 -0.058 0.000 1.295 122 Y CB 0.431 38.845 38.460 -0.077 0.000 1.062 122 Y HN -0.069 nan 8.280 nan 0.000 0.522 123 L N 1.594 122.828 121.223 0.019 0.000 2.322 123 L HA 0.433 4.773 4.340 0.000 0.000 0.279 123 L C -0.377 176.442 176.870 -0.086 0.000 1.036 123 L CA -0.732 53.997 54.840 -0.185 0.000 0.807 123 L CB 1.563 43.277 42.059 -0.576 0.000 1.226 123 L HN 0.127 nan 8.230 nan 0.000 0.433 124 E N 1.558 121.660 120.200 -0.163 0.000 2.331 124 E HA 0.324 4.674 4.350 0.000 0.000 0.275 124 E C -1.333 175.230 176.600 -0.061 0.000 0.895 124 E CA -1.144 55.274 56.400 0.030 0.000 0.753 124 E CB 2.258 31.973 29.700 0.026 0.000 1.216 124 E HN 0.381 nan 8.360 nan 0.000 0.434 125 K N 1.733 122.212 120.400 0.130 0.000 2.484 125 K HA 0.198 4.518 4.320 0.000 0.000 0.280 125 K C -0.325 176.269 176.600 -0.011 0.000 1.013 125 K CA 0.254 56.588 56.287 0.080 0.000 1.029 125 K CB 0.520 33.110 32.500 0.151 0.000 0.902 125 K HN 0.610 nan 8.250 nan 0.000 0.481 126 A N 0.000 122.789 122.820 -0.052 0.000 2.254 126 A HA 0.000 4.320 4.320 0.000 0.000 0.244 126 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 126 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486