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 1n9y_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GATFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKVKP S 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 16 G C 0.000 174.719 174.900 -0.301 0.000 0.946 16 G CA 0.000 44.957 45.100 -0.239 0.000 0.502 17 I N 0.630 120.897 120.570 -0.506 0.000 2.353 17 I HA 0.004 4.168 4.170 -0.010 0.000 0.248 17 I C 1.507 177.574 176.117 -0.084 0.000 1.119 17 I CA 0.981 62.092 61.300 -0.315 0.000 1.417 17 I CB -0.250 37.408 38.000 -0.570 0.000 1.078 17 I HN 0.321 nan 8.210 nan 0.000 0.421 18 T N 1.732 116.167 114.554 -0.198 0.000 2.908 18 T HA 0.408 4.752 4.350 -0.010 0.000 0.301 18 T C 0.283 174.896 174.700 -0.145 0.000 1.019 18 T CA 0.735 62.723 62.100 -0.187 0.000 1.152 18 T CB 0.623 69.379 68.868 -0.187 0.000 0.966 18 T HN 0.657 nan 8.240 nan 0.000 0.540 19 G N 2.102 110.779 108.800 -0.205 0.000 2.350 19 G HA2 0.302 4.256 3.960 -0.010 0.000 0.282 19 G HA3 0.302 4.256 3.960 -0.010 0.000 0.282 19 G C -1.039 173.636 174.900 -0.376 0.000 1.314 19 G CA -0.945 43.973 45.100 -0.304 0.000 0.915 19 G HN 0.638 nan 8.290 nan 0.000 0.499 20 T N 1.049 115.326 114.554 -0.462 0.000 2.756 20 T HA 0.593 4.937 4.350 -0.010 0.000 0.290 20 T C -1.080 173.261 174.700 -0.599 0.000 0.985 20 T CA 0.155 61.977 62.100 -0.463 0.000 0.955 20 T CB 0.497 69.154 68.868 -0.351 0.000 0.930 20 T HN 0.433 nan 8.240 nan 0.000 0.451 21 W N 2.215 123.204 121.300 -0.518 0.000 2.719 21 W HA 0.667 5.322 4.660 -0.009 0.000 0.352 21 W C -1.013 175.272 176.519 -0.389 0.000 1.085 21 W CA -0.975 56.220 57.345 -0.250 0.000 1.187 21 W CB 1.047 30.511 29.460 0.006 0.000 1.417 21 W HN 0.526 nan 8.180 nan 0.000 0.557 22 Y N 2.036 122.642 120.300 0.510 0.000 2.425 22 Y HA 0.291 4.835 4.550 -0.011 0.000 0.344 22 Y C 0.470 176.567 175.900 0.328 0.000 0.969 22 Y CA -1.334 56.976 58.100 0.350 0.000 1.052 22 Y CB 1.171 39.733 38.460 0.170 0.000 1.215 22 Y HN 0.415 nan 8.280 nan 0.000 0.451 23 N N 0.849 119.690 118.700 0.235 0.000 2.476 23 N HA 0.053 4.787 4.740 -0.010 0.000 0.287 23 N C 0.883 176.414 175.510 0.035 0.000 1.262 23 N CA -0.644 52.307 53.050 -0.164 0.000 0.980 23 N CB 0.348 38.509 38.487 -0.543 0.000 1.163 23 N HN 0.632 nan 8.380 nan 0.000 0.592 24 Q N -0.521 119.272 119.800 -0.011 0.000 2.439 24 Q HA -0.041 4.293 4.340 -0.010 0.000 0.211 24 Q C 0.682 176.710 176.000 0.045 0.000 0.978 24 Q CA 1.394 57.218 55.803 0.035 0.000 0.897 24 Q CB -0.523 28.233 28.738 0.031 0.000 0.956 24 Q HN 0.739 nan 8.270 nan 0.000 0.483 25 L N -0.485 120.772 121.223 0.056 0.000 2.728 25 L HA 0.365 4.699 4.340 -0.010 0.000 0.238 25 L C 0.981 177.902 176.870 0.084 0.000 1.143 25 L CA 0.255 55.133 54.840 0.064 0.000 0.937 25 L CB 0.317 42.414 42.059 0.064 0.000 1.225 25 L HN 0.402 nan 8.230 nan 0.000 0.507 26 G N 0.195 109.064 108.800 0.114 0.000 2.195 26 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.246 26 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.246 26 G C 0.498 175.516 174.900 0.196 0.000 0.984 26 G CA 0.014 45.196 45.100 0.138 0.000 0.633 26 G HN 0.474 nan 8.290 nan 0.000 0.525 27 A N 0.057 122.990 122.820 0.188 0.000 2.425 27 A HA 0.633 4.947 4.320 -0.010 0.000 0.242 27 A C 0.595 178.227 177.584 0.079 0.000 1.077 27 A CA 1.384 53.511 52.037 0.150 0.000 0.781 27 A CB 0.372 19.519 19.000 0.244 0.000 1.020 27 A HN 0.850 nan 8.150 nan 0.000 0.494 28 T N 2.194 116.681 114.554 -0.111 0.000 2.786 28 T HA 0.467 4.811 4.350 -0.010 0.000 0.283 28 T C -1.059 173.405 174.700 -0.394 0.000 0.992 28 T CA 0.018 61.988 62.100 -0.216 0.000 0.954 28 T CB 0.510 69.317 68.868 -0.102 0.000 0.934 28 T HN 0.488 nan 8.240 nan 0.000 0.440 29 F N 5.248 124.891 119.950 -0.512 0.000 2.325 29 F HA 0.596 5.117 4.527 -0.009 0.000 0.369 29 F C -1.048 174.546 175.800 -0.345 0.000 1.095 29 F CA -2.042 55.649 58.000 -0.515 0.000 1.082 29 F CB 0.119 38.787 39.000 -0.553 0.000 1.289 29 F HN 0.443 nan 8.300 nan 0.000 0.462 30 I N 7.586 127.927 120.570 -0.382 0.000 2.307 30 I HA 0.364 4.528 4.170 -0.010 0.000 0.287 30 I C -0.679 175.140 176.117 -0.496 0.000 1.054 30 I CA -0.768 60.289 61.300 -0.405 0.000 1.218 30 I CB 1.201 39.063 38.000 -0.229 0.000 1.398 30 I HN 0.363 nan 8.210 nan 0.000 0.475 31 V N 5.415 124.924 119.914 -0.674 0.000 2.823 31 V HA 0.591 4.705 4.120 -0.010 0.000 0.312 31 V C -0.344 175.506 176.094 -0.406 0.000 1.072 31 V CA -0.044 61.863 62.300 -0.656 0.000 0.937 31 V CB 2.700 33.811 31.823 -1.187 0.000 1.013 31 V HN 0.697 nan 8.190 nan 0.000 0.430 32 T N 5.231 119.604 114.554 -0.301 0.000 2.809 32 T HA 0.679 5.023 4.350 -0.010 0.000 0.284 32 T C -0.351 174.223 174.700 -0.210 0.000 0.992 32 T CA -0.047 61.920 62.100 -0.222 0.000 0.957 32 T CB 1.390 70.170 68.868 -0.147 0.000 0.942 32 T HN 1.040 nan 8.240 nan 0.000 0.439 33 A N 2.890 125.558 122.820 -0.254 0.000 2.260 33 A HA 0.727 5.041 4.320 -0.010 0.000 0.312 33 A C 0.825 178.370 177.584 -0.064 0.000 1.321 33 A CA -0.586 51.273 52.037 -0.296 0.000 0.928 33 A CB 0.078 18.632 19.000 -0.742 0.000 1.158 33 A HN 0.932 nan 8.150 nan 0.000 0.542 34 G N 0.471 109.329 108.800 0.096 0.000 2.537 34 G HA2 0.470 4.424 3.960 -0.010 0.000 0.273 34 G HA3 0.470 4.424 3.960 -0.010 0.000 0.273 34 G C 1.063 176.076 174.900 0.189 0.000 1.189 34 G CA 0.077 45.242 45.100 0.109 0.000 0.881 34 G HN 1.267 nan 8.290 nan 0.000 0.535 35 A N 0.210 123.088 122.820 0.098 0.000 2.070 35 A HA -0.046 4.268 4.320 -0.010 0.000 0.220 35 A C 1.780 179.383 177.584 0.032 0.000 1.159 35 A CA 2.034 54.117 52.037 0.076 0.000 0.656 35 A CB -0.184 18.837 19.000 0.036 0.000 0.800 35 A HN 0.633 nan 8.150 nan 0.000 0.453 36 D N -2.786 117.626 120.400 0.021 0.000 2.349 36 D HA 0.300 4.934 4.640 -0.010 0.000 0.214 36 D C 1.100 177.356 176.300 -0.074 0.000 1.063 36 D CA 0.862 54.848 54.000 -0.022 0.000 0.847 36 D CB -0.329 40.470 40.800 -0.003 0.000 0.933 36 D HN 0.722 nan 8.370 nan 0.000 0.513 37 G N -0.481 108.254 108.800 -0.109 0.000 2.184 37 G HA2 -0.052 3.901 3.960 -0.010 0.000 0.206 37 G HA3 -0.052 3.901 3.960 -0.010 0.000 0.206 37 G C 0.423 175.338 174.900 0.025 0.000 0.995 37 G CA -0.038 44.875 45.100 -0.311 0.000 0.651 37 G HN 0.738 nan 8.290 nan 0.000 0.511 38 A N 0.101 123.014 122.820 0.155 0.000 2.322 38 A HA 0.802 5.116 4.320 -0.010 0.000 0.269 38 A C 0.176 177.889 177.584 0.214 0.000 1.094 38 A CA 0.037 52.170 52.037 0.161 0.000 0.807 38 A CB 0.541 19.592 19.000 0.085 0.000 1.047 38 A HN 0.854 nan 8.150 nan 0.000 0.487 39 L N 1.748 123.057 121.223 0.143 0.000 2.356 39 L HA 0.616 4.950 4.340 -0.010 0.000 0.277 39 L C 0.123 177.000 176.870 0.012 0.000 0.996 39 L CA -0.425 54.440 54.840 0.041 0.000 0.822 39 L CB 2.226 44.319 42.059 0.056 0.000 1.256 39 L HN 0.937 nan 8.230 nan 0.000 0.413 40 T N -0.606 113.916 114.554 -0.052 0.000 2.903 40 T HA 0.955 5.299 4.350 -0.010 0.000 0.299 40 T C -0.202 174.443 174.700 -0.093 0.000 1.093 40 T CA -0.233 61.842 62.100 -0.042 0.000 1.002 40 T CB 2.663 71.515 68.868 -0.026 0.000 1.127 40 T HN 0.943 nan 8.240 nan 0.000 0.488 41 G N 0.774 109.539 108.800 -0.059 0.000 2.368 41 G HA2 0.501 4.455 3.960 -0.010 0.000 0.269 41 G HA3 0.501 4.455 3.960 -0.010 0.000 0.269 41 G C -0.790 174.102 174.900 -0.014 0.000 1.291 41 G CA -0.065 44.987 45.100 -0.080 0.000 0.903 41 G HN 1.712 nan 8.290 nan 0.000 0.483 42 T N -2.650 111.899 114.554 -0.009 0.000 2.900 42 T HA 0.685 5.029 4.350 -0.010 0.000 0.295 42 T C -1.640 173.147 174.700 0.145 0.000 1.044 42 T CA -0.586 61.558 62.100 0.073 0.000 0.995 42 T CB 2.420 71.312 68.868 0.039 0.000 1.072 42 T HN 1.146 nan 8.240 nan 0.000 0.473 43 Y N 0.814 121.187 120.300 0.123 0.000 2.350 43 Y HA 0.593 5.136 4.550 -0.011 0.000 0.338 43 Y C -0.234 175.856 175.900 0.316 0.000 0.961 43 Y CA -0.768 57.450 58.100 0.197 0.000 1.100 43 Y CB 1.741 40.299 38.460 0.163 0.000 1.179 43 Y HN 0.938 nan 8.280 nan 0.000 0.454 44 E N 3.838 124.127 120.200 0.149 0.000 2.199 44 E HA 0.437 4.781 4.350 -0.010 0.000 0.265 44 E C -0.893 175.875 176.600 0.279 0.000 0.882 44 E CA -0.628 55.930 56.400 0.264 0.000 0.759 44 E CB 1.148 30.912 29.700 0.106 0.000 1.148 44 E HN 0.728 nan 8.360 nan 0.000 0.412 50 A N -0.243 122.489 122.820 -0.147 0.000 1.940 50 A HA -0.181 4.133 4.320 -0.010 0.000 0.219 50 A C 1.526 178.824 177.584 -0.477 0.000 1.176 50 A CA 1.937 53.858 52.037 -0.193 0.000 0.631 50 A CB -1.143 17.811 19.000 -0.077 0.000 0.814 50 A HN 0.712 nan 8.150 nan 0.000 0.446 51 E N -0.076 119.686 120.200 -0.729 0.000 2.147 51 E HA -0.152 4.192 4.350 -0.010 0.000 0.199 51 E C 1.199 177.515 176.600 -0.474 0.000 1.005 51 E CA 1.481 57.285 56.400 -0.995 0.000 0.810 51 E CB -0.176 29.203 29.700 -0.535 0.000 0.736 51 E HN 0.548 nan 8.360 nan 0.000 0.460 52 S N -0.126 115.424 115.700 -0.250 0.000 2.575 52 S HA 0.142 4.606 4.470 -0.010 0.000 0.237 52 S C 0.198 174.815 174.600 0.029 0.000 0.975 52 S CA -0.352 57.838 58.200 -0.016 0.000 0.960 52 S CB 0.420 63.664 63.200 0.075 0.000 0.822 52 S HN 0.090 nan 8.310 nan 0.000 0.472 53 R N 0.996 121.357 120.500 -0.232 0.000 2.407 53 R HA 0.547 4.881 4.340 -0.010 0.000 0.303 53 R C -1.690 174.420 176.300 -0.317 0.000 0.981 53 R CA -0.331 55.713 56.100 -0.094 0.000 0.905 53 R CB 0.733 30.998 30.300 -0.057 0.000 1.099 53 R HN 0.184 nan 8.270 nan 0.000 0.459 54 Y N 1.484 121.892 120.300 0.179 0.000 2.524 54 Y HA 0.309 4.854 4.550 -0.009 0.000 0.347 54 Y C -0.184 175.755 175.900 0.064 0.000 1.005 54 Y CA -1.144 57.025 58.100 0.116 0.000 1.025 54 Y CB 1.833 40.336 38.460 0.072 0.000 1.275 54 Y HN 0.157 nan 8.280 nan 0.000 0.460 55 V N 4.107 124.124 119.914 0.172 0.000 2.715 55 V HA 0.232 4.346 4.120 -0.010 0.000 0.299 55 V C -0.125 176.016 176.094 0.079 0.000 1.054 55 V CA -0.172 62.187 62.300 0.098 0.000 1.077 55 V CB 0.490 32.353 31.823 0.067 0.000 0.972 55 V HN 0.589 nan 8.190 nan 0.000 0.484 56 L N 2.710 123.981 121.223 0.081 0.000 2.333 56 L HA 1.041 5.375 4.340 -0.010 0.000 0.263 56 L C -0.479 176.444 176.870 0.088 0.000 1.014 56 L CA -0.194 54.708 54.840 0.103 0.000 0.820 56 L CB 2.466 44.617 42.059 0.154 0.000 1.352 56 L HN 0.539 nan 8.230 nan 0.000 0.421 57 T N -0.020 114.615 114.554 0.135 0.000 2.932 57 T HA 0.857 5.201 4.350 -0.010 0.000 0.318 57 T C -0.614 174.202 174.700 0.193 0.000 1.265 57 T CA 0.111 62.283 62.100 0.121 0.000 1.036 57 T CB 1.549 70.464 68.868 0.078 0.000 1.209 57 T HN 1.359 nan 8.240 nan 0.000 0.484 58 G N 2.330 111.239 108.800 0.183 0.000 2.570 58 G HA2 0.707 4.661 3.960 -0.010 0.000 0.310 58 G HA3 0.707 4.661 3.960 -0.010 0.000 0.310 58 G C -2.043 172.973 174.900 0.193 0.000 1.266 58 G CA -0.717 44.523 45.100 0.233 0.000 0.825 58 G HN 0.693 nan 8.290 nan 0.000 0.483 59 R N -1.103 119.528 120.500 0.219 0.000 2.740 59 R HA 0.606 4.940 4.340 -0.010 0.000 0.273 59 R C -1.691 174.776 176.300 0.280 0.000 0.998 59 R CA -0.648 55.571 56.100 0.198 0.000 0.900 59 R CB 1.723 32.083 30.300 0.100 0.000 1.223 59 R HN 0.909 nan 8.270 nan 0.000 0.466 60 Y N -2.108 118.226 120.300 0.056 0.000 2.597 60 Y HA 0.434 4.978 4.550 -0.011 0.000 0.340 60 Y C -0.881 175.042 175.900 0.038 0.000 1.097 60 Y CA -1.648 56.484 58.100 0.054 0.000 1.037 60 Y CB 1.074 39.555 38.460 0.035 0.000 1.305 60 Y HN 0.450 nan 8.280 nan 0.000 0.463 61 D N 1.492 121.861 120.400 -0.052 0.000 2.344 61 D HA 0.124 4.758 4.640 -0.010 0.000 0.253 61 D C 0.734 176.910 176.300 -0.207 0.000 1.255 61 D CA 0.533 54.457 54.000 -0.127 0.000 0.894 61 D CB 0.972 41.782 40.800 0.016 0.000 1.067 61 D HN 0.698 nan 8.370 nan 0.000 0.492 62 S N 2.357 117.818 115.700 -0.399 0.000 2.603 62 S HA 0.223 4.687 4.470 -0.010 0.000 0.220 62 S C 0.776 175.346 174.600 -0.050 0.000 0.967 62 S CA -0.067 57.963 58.200 -0.284 0.000 0.920 62 S CB 0.234 63.218 63.200 -0.360 0.000 0.773 62 S HN 0.474 nan 8.310 nan 0.000 0.529 63 A N 2.451 125.252 122.820 -0.031 0.000 3.370 63 A HA 0.575 4.889 4.320 -0.010 0.000 0.295 63 A C -2.698 174.903 177.584 0.028 0.000 1.030 63 A CA -1.278 50.764 52.037 0.008 0.000 0.883 63 A CB 0.369 19.365 19.000 -0.007 0.000 1.191 63 A HN 0.367 nan 8.150 nan 0.000 0.507 64 P HA 0.355 nan 4.420 nan 0.000 0.270 64 P C 0.510 177.845 177.300 0.058 0.000 1.223 64 P CA 0.111 63.254 63.100 0.072 0.000 0.785 64 P CB 0.733 32.500 31.700 0.112 0.000 0.923 65 A N 1.509 124.362 122.820 0.055 0.000 2.492 65 A HA 0.260 4.574 4.320 -0.010 0.000 0.236 65 A C 1.146 178.760 177.584 0.050 0.000 1.078 65 A CA 0.644 52.709 52.037 0.045 0.000 0.773 65 A CB -0.667 18.358 19.000 0.042 0.000 1.023 65 A HN 0.667 nan 8.150 nan 0.000 0.504 66 T N -2.122 112.457 114.554 0.041 0.000 3.248 66 T HA 0.258 4.602 4.350 -0.010 0.000 0.271 66 T C -0.129 174.592 174.700 0.035 0.000 1.005 66 T CA 0.387 62.511 62.100 0.040 0.000 0.902 66 T CB -0.228 68.661 68.868 0.034 0.000 1.102 66 T HN 0.664 nan 8.240 nan 0.000 0.548 67 D N 0.211 120.632 120.400 0.034 0.000 2.424 67 D HA 0.323 4.957 4.640 -0.010 0.000 0.220 67 D C 1.524 177.842 176.300 0.030 0.000 1.150 67 D CA -0.021 53.997 54.000 0.029 0.000 0.831 67 D CB -0.294 40.521 40.800 0.026 0.000 0.981 67 D HN 0.489 nan 8.370 nan 0.000 0.500 68 G N -0.346 108.475 108.800 0.036 0.000 2.176 68 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.232 68 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.232 68 G C 0.322 175.244 174.900 0.038 0.000 0.986 68 G CA 0.066 45.187 45.100 0.035 0.000 0.643 68 G HN 0.381 nan 8.290 nan 0.000 0.522 69 S N 0.312 116.038 115.700 0.044 0.000 2.603 69 S HA 0.610 5.074 4.470 -0.010 0.000 0.268 69 S C 1.162 175.801 174.600 0.065 0.000 1.317 69 S CA 0.133 58.362 58.200 0.048 0.000 1.012 69 S CB 1.430 64.659 63.200 0.048 0.000 0.926 69 S HN 1.183 nan 8.310 nan 0.000 0.539 70 G N 0.477 109.318 108.800 0.067 0.000 2.535 70 G HA2 0.456 4.410 3.960 -0.010 0.000 0.282 70 G HA3 0.456 4.410 3.960 -0.010 0.000 0.282 70 G C -0.793 174.192 174.900 0.141 0.000 1.350 70 G CA -0.507 44.649 45.100 0.094 0.000 1.039 70 G HN 0.579 nan 8.290 nan 0.000 0.509 71 T N 0.730 115.413 114.554 0.215 0.000 2.756 71 T HA 0.567 4.911 4.350 -0.010 0.000 0.290 71 T C 0.498 175.332 174.700 0.222 0.000 0.985 71 T CA -0.037 62.205 62.100 0.237 0.000 0.955 71 T CB 1.103 70.163 68.868 0.319 0.000 0.930 71 T HN 0.802 nan 8.240 nan 0.000 0.451 72 A N 4.315 127.238 122.820 0.171 0.000 2.462 72 A HA 0.727 5.041 4.320 -0.010 0.000 0.243 72 A C 0.088 177.791 177.584 0.198 0.000 1.076 72 A CA -0.342 51.788 52.037 0.155 0.000 0.773 72 A CB -0.161 18.903 19.000 0.107 0.000 1.010 72 A HN 1.004 nan 8.150 nan 0.000 0.493 73 L N -0.440 120.906 121.223 0.204 0.000 2.838 73 L HA 0.964 5.297 4.340 -0.010 0.000 0.266 73 L C -0.412 176.603 176.870 0.242 0.000 1.040 73 L CA -0.490 54.504 54.840 0.257 0.000 0.906 73 L CB 1.655 43.898 42.059 0.306 0.000 1.501 73 L HN 1.156 nan 8.230 nan 0.000 0.407 74 G N -0.133 108.841 108.800 0.290 0.000 2.720 74 G HA2 0.670 4.624 3.960 -0.010 0.000 0.295 74 G HA3 0.670 4.624 3.960 -0.010 0.000 0.295 74 G C -2.378 172.765 174.900 0.405 0.000 1.437 74 G CA -0.227 45.018 45.100 0.241 0.000 0.886 74 G HN 1.314 nan 8.290 nan 0.000 0.509 75 W N -0.427 120.938 121.300 0.107 0.000 3.025 75 W HA 0.799 5.454 4.660 -0.009 0.000 0.343 75 W C -1.122 175.492 176.519 0.158 0.000 1.246 75 W CA -1.261 56.137 57.345 0.089 0.000 1.178 75 W CB 1.090 30.561 29.460 0.020 0.000 1.463 75 W HN 0.594 nan 8.180 nan 0.000 0.578 76 T N 1.859 116.599 114.554 0.311 0.000 2.861 76 T HA 0.597 4.941 4.350 -0.010 0.000 0.287 76 T C -1.391 173.398 174.700 0.148 0.000 1.003 76 T CA -0.608 61.575 62.100 0.138 0.000 0.977 76 T CB 1.739 70.634 68.868 0.045 0.000 0.996 76 T HN 0.432 nan 8.240 nan 0.000 0.448 77 V N 2.280 122.179 119.914 -0.025 0.000 2.487 77 V HA 0.738 4.852 4.120 -0.010 0.000 0.298 77 V C 0.066 175.789 176.094 -0.619 0.000 1.028 77 V CA -1.036 61.049 62.300 -0.357 0.000 0.860 77 V CB 1.564 32.944 31.823 -0.738 0.000 0.991 77 V HN 1.100 nan 8.190 nan 0.000 0.427 78 A N 4.108 126.666 122.820 -0.438 0.000 2.276 78 A HA 0.528 4.841 4.320 -0.010 0.000 0.300 78 A C -0.534 176.812 177.584 -0.396 0.000 1.235 78 A CA -0.387 51.443 52.037 -0.346 0.000 0.867 78 A CB 0.085 19.024 19.000 -0.102 0.000 1.137 78 A HN 0.933 nan 8.150 nan 0.000 0.527 79 W N 2.948 124.168 121.300 -0.134 0.000 1.694 79 W HA 0.322 4.975 4.660 -0.011 0.000 0.425 79 W C 0.791 177.313 176.519 0.005 0.000 0.615 79 W CA -0.009 57.148 57.345 -0.314 0.000 2.237 79 W CB 0.166 29.375 29.460 -0.417 0.000 1.478 79 W HN 0.609 nan 8.180 nan 0.000 0.427 80 K N 2.734 123.341 120.400 0.345 0.000 2.378 80 K HA 0.324 4.638 4.320 -0.010 0.000 0.252 80 K C -0.462 176.376 176.600 0.396 0.000 0.931 80 K CA -0.532 55.966 56.287 0.352 0.000 0.794 80 K CB 1.125 33.733 32.500 0.181 0.000 1.181 80 K HN 0.219 nan 8.250 nan 0.000 0.425 81 N N 1.157 120.025 118.700 0.281 0.000 3.387 81 N HA 0.149 4.883 4.740 -0.010 0.000 0.322 81 N C -0.488 175.080 175.510 0.097 0.000 1.588 81 N CA -0.768 52.353 53.050 0.119 0.000 0.778 81 N CB 0.089 38.524 38.487 -0.087 0.000 1.883 81 N HN 0.601 nan 8.380 nan 0.000 0.628 82 N N -1.746 116.983 118.700 0.048 0.000 2.461 82 N HA 0.104 4.838 4.740 -0.010 0.000 0.188 82 N C -0.018 175.356 175.510 -0.227 0.000 1.134 82 N CA 0.424 53.404 53.050 -0.118 0.000 0.878 82 N CB -0.027 38.321 38.487 -0.232 0.000 0.972 82 N HN 0.392 nan 8.380 nan 0.000 0.456 83 Y N 0.368 120.659 120.300 -0.015 0.000 2.558 83 Y HA 0.280 4.824 4.550 -0.010 0.000 0.273 83 Y C 0.504 176.417 175.900 0.021 0.000 1.100 83 Y CA -0.390 57.709 58.100 -0.003 0.000 1.276 83 Y CB 0.563 39.012 38.460 -0.019 0.000 1.196 83 Y HN -0.072 nan 8.280 nan 0.000 0.527 84 R N -0.444 120.185 120.500 0.215 0.000 2.692 84 R HA 0.456 4.790 4.340 -0.010 0.000 0.269 84 R C -1.970 174.422 176.300 0.154 0.000 1.030 84 R CA -0.988 55.204 56.100 0.155 0.000 0.882 84 R CB 1.065 31.464 30.300 0.165 0.000 1.250 84 R HN -0.177 nan 8.270 nan 0.000 0.465 85 N N 0.205 118.923 118.700 0.029 0.000 2.519 85 N HA 0.363 5.097 4.740 -0.010 0.000 0.286 85 N C -0.850 174.493 175.510 -0.278 0.000 1.079 85 N CA -0.384 52.617 53.050 -0.082 0.000 0.878 85 N CB 2.247 40.632 38.487 -0.171 0.000 1.375 85 N HN 0.778 nan 8.380 nan 0.000 0.514 86 A N 2.376 125.130 122.820 -0.110 0.000 2.307 86 A HA 0.149 4.463 4.320 -0.010 0.000 0.218 86 A C -0.047 177.509 177.584 -0.046 0.000 1.228 86 A CA 0.040 52.008 52.037 -0.115 0.000 0.857 86 A CB -0.563 18.393 19.000 -0.073 0.000 0.897 86 A HN 0.795 nan 8.150 nan 0.000 0.495 87 H N -0.109 119.015 119.070 0.088 0.000 2.677 87 H HA -0.126 4.424 4.556 -0.010 0.000 0.321 87 H C -0.298 175.063 175.328 0.054 0.000 1.171 87 H CA 0.886 56.970 56.048 0.061 0.000 1.139 87 H CB -2.051 27.732 29.762 0.034 0.000 1.515 87 H HN 0.437 nan 8.280 nan 0.000 0.423 88 S N -1.275 114.535 115.700 0.184 0.000 2.615 88 S HA 0.886 5.350 4.470 -0.010 0.000 0.269 88 S C -0.701 174.009 174.600 0.183 0.000 1.161 88 S CA -0.275 58.024 58.200 0.165 0.000 0.817 88 S CB 2.896 66.190 63.200 0.157 0.000 1.131 88 S HN 0.727 nan 8.310 nan 0.000 0.467 89 A N 0.994 123.871 122.820 0.095 0.000 2.517 89 A HA 0.773 5.087 4.320 -0.010 0.000 0.297 89 A C -0.867 176.658 177.584 -0.098 0.000 1.050 89 A CA -0.565 51.428 52.037 -0.073 0.000 0.694 89 A CB 1.551 20.489 19.000 -0.104 0.000 1.277 89 A HN 0.517 nan 8.150 nan 0.000 0.400 90 T N 2.183 116.590 114.554 -0.245 0.000 2.824 90 T HA 0.683 5.027 4.350 -0.010 0.000 0.280 90 T C 0.164 174.541 174.700 -0.539 0.000 0.995 90 T CA 0.075 61.867 62.100 -0.515 0.000 1.009 90 T CB 1.200 69.444 68.868 -1.040 0.000 0.955 90 T HN 1.011 nan 8.240 nan 0.000 0.452 91 T N 0.572 114.844 114.554 -0.471 0.000 2.797 91 T HA 0.566 4.910 4.350 -0.010 0.000 0.279 91 T C -0.793 173.634 174.700 -0.455 0.000 0.991 91 T CA -0.903 60.991 62.100 -0.343 0.000 0.979 91 T CB 0.935 69.704 68.868 -0.164 0.000 0.943 91 T HN 0.541 nan 8.240 nan 0.000 0.444 92 W N 1.958 122.851 121.300 -0.677 0.000 2.433 92 W HA 0.560 5.213 4.660 -0.011 0.000 0.315 92 W C 0.168 176.378 176.519 -0.515 0.000 1.087 92 W CA -0.899 56.016 57.345 -0.716 0.000 1.205 92 W CB 1.999 30.537 29.460 -1.537 0.000 1.288 92 W HN 0.690 nan 8.180 nan 0.000 0.504 93 S N 2.064 117.732 115.700 -0.053 0.000 2.519 93 S HA 0.865 5.329 4.470 -0.010 0.000 0.309 93 S C -0.114 174.523 174.600 0.062 0.000 1.100 93 S CA -0.067 58.138 58.200 0.008 0.000 1.059 93 S CB 1.292 64.494 63.200 0.003 0.000 1.008 93 S HN 0.745 nan 8.310 nan 0.000 0.478 94 G N 2.694 111.557 108.800 0.105 0.000 2.500 94 G HA2 0.577 4.531 3.960 -0.010 0.000 0.299 94 G HA3 0.577 4.531 3.960 -0.010 0.000 0.299 94 G C -2.104 172.886 174.900 0.149 0.000 1.242 94 G CA -0.667 44.513 45.100 0.132 0.000 0.859 94 G HN 0.886 nan 8.290 nan 0.000 0.481 95 Q N -1.260 118.635 119.800 0.158 0.000 2.340 95 Q HA 0.568 4.902 4.340 -0.010 0.000 0.276 95 Q C -1.933 174.175 176.000 0.179 0.000 1.048 95 Q CA -1.039 54.864 55.803 0.167 0.000 0.832 95 Q CB 2.473 31.286 28.738 0.124 0.000 1.373 95 Q HN 0.760 nan 8.270 nan 0.000 0.409 96 Y N 1.828 122.173 120.300 0.075 0.000 2.319 96 Y HA 0.512 5.056 4.550 -0.009 0.000 0.328 96 Y C -1.267 174.685 175.900 0.087 0.000 1.133 96 Y CA -0.348 57.784 58.100 0.053 0.000 1.265 96 Y CB 1.259 39.736 38.460 0.029 0.000 1.218 96 Y HN 0.491 nan 8.280 nan 0.000 0.508 97 V N 7.295 126.881 119.914 -0.545 0.000 2.349 97 V HA 0.443 4.557 4.120 -0.010 0.000 0.284 97 V C 0.590 176.291 176.094 -0.656 0.000 1.014 97 V CA -0.560 61.491 62.300 -0.415 0.000 0.826 97 V CB 0.821 32.556 31.823 -0.147 0.000 1.009 97 V HN 1.083 nan 8.190 nan 0.000 0.431 98 G N 2.606 111.064 108.800 -0.571 0.000 2.606 98 G HA2 0.663 4.617 3.960 -0.010 0.000 0.252 98 G HA3 0.663 4.617 3.960 -0.010 0.000 0.252 98 G C 0.258 175.104 174.900 -0.090 0.000 1.206 98 G CA 0.488 45.416 45.100 -0.288 0.000 0.861 98 G HN 1.384 nan 8.290 nan 0.000 0.561 99 G N -1.583 107.219 108.800 0.004 0.000 2.356 99 G HA2 0.527 4.481 3.960 -0.010 0.000 0.288 99 G HA3 0.527 4.481 3.960 -0.010 0.000 0.288 99 G C 0.782 175.702 174.900 0.033 0.000 1.302 99 G CA 0.370 45.480 45.100 0.016 0.000 0.887 99 G HN 1.458 nan 8.290 nan 0.000 0.521 100 A N -0.680 122.157 122.820 0.028 0.000 1.917 100 A HA 0.132 4.446 4.320 -0.010 0.000 0.219 100 A C 1.174 178.779 177.584 0.034 0.000 1.182 100 A CA 2.577 54.631 52.037 0.028 0.000 0.633 100 A CB -0.255 18.759 19.000 0.024 0.000 0.819 100 A HN 1.006 nan 8.150 nan 0.000 0.448 101 E N -0.119 120.107 120.200 0.043 0.000 2.437 101 E HA 0.523 4.867 4.350 -0.010 0.000 0.238 101 E C -0.562 176.093 176.600 0.092 0.000 0.969 101 E CA -0.396 56.041 56.400 0.062 0.000 0.759 101 E CB 0.845 30.583 29.700 0.064 0.000 1.283 101 E HN 0.401 nan 8.360 nan 0.000 0.416 102 A N 4.507 127.396 122.820 0.115 0.000 2.483 102 A HA 0.346 4.660 4.320 -0.010 0.000 0.238 102 A C 0.264 178.049 177.584 0.334 0.000 1.070 102 A CA 0.066 52.206 52.037 0.172 0.000 0.770 102 A CB 0.277 19.451 19.000 0.289 0.000 1.008 102 A HN 0.824 nan 8.150 nan 0.000 0.497 103 R N 0.740 121.387 120.500 0.245 0.000 2.710 103 R HA 0.693 5.027 4.340 -0.010 0.000 0.270 103 R C -1.985 174.396 176.300 0.135 0.000 1.021 103 R CA -0.842 55.467 56.100 0.348 0.000 0.889 103 R CB 1.098 31.547 30.300 0.248 0.000 1.243 103 R HN 0.458 nan 8.270 nan 0.000 0.464 104 I N 2.617 123.257 120.570 0.118 0.000 2.382 104 I HA 0.303 4.467 4.170 -0.010 0.000 0.285 104 I C -0.824 175.457 176.117 0.275 0.000 1.007 104 I CA -1.105 60.244 61.300 0.081 0.000 1.142 104 I CB 1.736 39.634 38.000 -0.170 0.000 1.289 104 I HN 0.480 nan 8.210 nan 0.000 0.453 105 N N 5.187 124.015 118.700 0.213 0.000 2.422 105 N HA 0.401 5.135 4.740 -0.010 0.000 0.266 105 N C -0.286 175.362 175.510 0.230 0.000 1.007 105 N CA -0.219 52.961 53.050 0.218 0.000 0.941 105 N CB 1.919 40.488 38.487 0.137 0.000 1.115 105 N HN 0.637 nan 8.380 nan 0.000 0.492 106 T N -0.958 113.772 114.554 0.294 0.000 2.906 106 T HA 0.509 4.853 4.350 -0.010 0.000 0.295 106 T C -0.528 174.306 174.700 0.223 0.000 1.075 106 T CA -0.917 61.353 62.100 0.284 0.000 1.005 106 T CB 2.035 71.170 68.868 0.445 0.000 1.136 106 T HN 0.269 nan 8.240 nan 0.000 0.498 107 Q N 1.222 121.096 119.800 0.122 0.000 2.345 107 Q HA 0.561 4.895 4.340 -0.010 0.000 0.268 107 Q C -1.012 174.986 176.000 -0.004 0.000 1.054 107 Q CA -0.991 54.809 55.803 -0.004 0.000 0.835 107 Q CB 2.506 31.208 28.738 -0.059 0.000 1.339 107 Q HN 0.870 nan 8.270 nan 0.000 0.447 108 W N 1.548 122.744 121.300 -0.174 0.000 2.962 108 W HA 0.722 5.380 4.660 -0.003 0.000 0.341 108 W C -2.154 174.171 176.519 -0.324 0.000 1.155 108 W CA -1.085 56.017 57.345 -0.406 0.000 1.165 108 W CB 0.805 29.778 29.460 -0.811 0.000 1.435 108 W HN 0.434 nan 8.180 nan 0.000 0.546 109 L N 3.959 125.227 121.223 0.075 0.000 2.372 109 L HA 0.366 4.700 4.340 -0.010 0.000 0.274 109 L C -0.849 176.043 176.870 0.036 0.000 0.988 109 L CA -0.954 53.922 54.840 0.059 0.000 0.833 109 L CB 1.777 43.809 42.059 -0.045 0.000 1.236 109 L HN 0.297 nan 8.230 nan 0.000 0.410 110 L N 3.391 124.688 121.223 0.123 0.000 2.276 110 L HA 0.560 4.894 4.340 -0.010 0.000 0.286 110 L C -0.337 176.527 176.870 -0.011 0.000 1.024 110 L CA 0.422 55.249 54.840 -0.022 0.000 0.826 110 L CB 1.425 43.439 42.059 -0.075 0.000 1.211 110 L HN 0.468 nan 8.230 nan 0.000 0.422 111 T N 3.404 117.940 114.554 -0.029 0.000 2.779 111 T HA 0.548 4.892 4.350 -0.010 0.000 0.280 111 T C -0.110 174.582 174.700 -0.012 0.000 0.987 111 T CA -0.411 61.673 62.100 -0.027 0.000 0.966 111 T CB 1.165 70.015 68.868 -0.030 0.000 0.933 111 T HN 0.642 nan 8.240 nan 0.000 0.442 112 S N 1.439 117.124 115.700 -0.024 0.000 2.608 112 S HA 0.639 5.103 4.470 -0.010 0.000 0.291 112 S C 0.798 175.394 174.600 -0.008 0.000 1.146 112 S CA -0.902 57.297 58.200 -0.003 0.000 1.043 112 S CB 1.317 64.503 63.200 -0.022 0.000 1.037 112 S HN 0.906 nan 8.310 nan 0.000 0.520 113 G N 2.035 110.845 108.800 0.018 0.000 2.334 113 G HA2 0.425 4.379 3.960 -0.010 0.000 0.261 113 G HA3 0.425 4.379 3.960 -0.010 0.000 0.261 113 G C 0.093 174.977 174.900 -0.027 0.000 1.257 113 G CA -0.155 44.941 45.100 -0.007 0.000 0.935 113 G HN 0.692 nan 8.290 nan 0.000 0.480 114 T N -0.595 113.935 114.554 -0.040 0.000 2.901 114 T HA 0.727 5.071 4.350 -0.010 0.000 0.293 114 T C 0.538 175.217 174.700 -0.034 0.000 1.084 114 T CA -0.233 61.838 62.100 -0.048 0.000 1.008 114 T CB 1.603 70.427 68.868 -0.074 0.000 1.170 114 T HN 0.714 nan 8.240 nan 0.000 0.509 115 T N -0.657 113.882 114.554 -0.026 0.000 2.726 115 T HA 0.308 4.652 4.350 -0.010 0.000 0.294 115 T C 1.160 175.862 174.700 0.004 0.000 1.013 115 T CA -0.340 61.755 62.100 -0.009 0.000 0.996 115 T CB 0.404 69.272 68.868 0.001 0.000 1.016 115 T HN 0.775 nan 8.240 nan 0.000 0.529 116 E N 0.443 120.653 120.200 0.017 0.000 2.085 116 E HA -0.123 4.221 4.350 -0.010 0.000 0.194 116 E C 2.452 179.093 176.600 0.068 0.000 0.994 116 E CA 1.240 57.660 56.400 0.034 0.000 0.801 116 E CB -0.558 29.160 29.700 0.031 0.000 0.743 116 E HN 0.783 nan 8.360 nan 0.000 0.453 117 A N 0.982 123.844 122.820 0.070 0.000 1.978 117 A HA -0.179 4.135 4.320 -0.010 0.000 0.220 117 A C 1.605 179.300 177.584 0.186 0.000 1.170 117 A CA 1.517 53.624 52.037 0.117 0.000 0.636 117 A CB -0.215 18.837 19.000 0.086 0.000 0.810 117 A HN 0.172 nan 8.150 nan 0.000 0.448 118 N N -0.834 117.913 118.700 0.079 0.000 2.214 118 N HA 0.291 5.025 4.740 -0.010 0.000 0.214 118 N C 1.279 176.677 175.510 -0.187 0.000 1.132 118 N CA 0.728 53.749 53.050 -0.048 0.000 0.856 118 N CB 0.224 38.658 38.487 -0.090 0.000 1.020 118 N HN 0.422 nan 8.380 nan 0.000 0.509 119 A N 1.027 123.832 122.820 -0.025 0.000 2.015 119 A HA -0.111 4.203 4.320 -0.010 0.000 0.219 119 A C 1.912 179.474 177.584 -0.036 0.000 1.163 119 A CA 0.719 52.734 52.037 -0.037 0.000 0.646 119 A CB -0.877 18.141 19.000 0.030 0.000 0.806 119 A HN 0.621 nan 8.150 nan 0.000 0.448 120 W N 1.473 122.769 121.300 -0.006 0.000 2.364 120 W HA -0.160 4.493 4.660 -0.012 0.000 0.281 120 W C 0.814 177.329 176.519 -0.008 0.000 1.219 120 W CA 1.319 58.659 57.345 -0.008 0.000 1.220 120 W CB -0.524 28.931 29.460 -0.008 0.000 1.127 120 W HN 0.504 nan 8.180 nan 0.000 0.556 121 K N 1.353 121.136 120.400 -1.028 0.000 2.699 121 K HA 0.267 4.581 4.320 -0.010 0.000 0.210 121 K C 1.317 177.627 176.600 -0.484 0.000 1.076 121 K CA 0.579 56.272 56.287 -0.990 0.000 1.109 121 K CB -0.005 31.503 32.500 -1.654 0.000 0.862 121 K HN -0.020 nan 8.250 nan 0.000 0.470 122 S N -0.313 115.210 115.700 -0.296 0.000 2.436 122 S HA -0.020 4.444 4.470 -0.010 0.000 0.228 122 S C 0.566 175.097 174.600 -0.115 0.000 1.014 122 S CA 0.176 58.271 58.200 -0.174 0.000 0.950 122 S CB -0.188 62.947 63.200 -0.108 0.000 0.784 122 S HN 0.229 nan 8.310 nan 0.000 0.504 123 T N 2.488 116.983 114.554 -0.098 0.000 2.809 123 T HA 0.584 4.928 4.350 -0.010 0.000 0.284 123 T C -0.617 174.062 174.700 -0.034 0.000 0.992 123 T CA -0.578 61.492 62.100 -0.049 0.000 0.957 123 T CB 1.495 70.341 68.868 -0.037 0.000 0.942 123 T HN 0.183 nan 8.240 nan 0.000 0.439 124 L N 2.954 124.189 121.223 0.020 0.000 2.357 124 L HA 0.751 5.085 4.340 -0.010 0.000 0.273 124 L C -0.057 176.821 176.870 0.014 0.000 1.080 124 L CA -0.845 54.031 54.840 0.060 0.000 0.803 124 L CB 1.486 43.661 42.059 0.193 0.000 1.174 124 L HN 0.348 nan 8.230 nan 0.000 0.443 125 V N 1.797 121.568 119.914 -0.238 0.000 2.823 125 V HA 0.983 5.097 4.120 -0.010 0.000 0.312 125 V C -0.165 175.283 176.094 -1.076 0.000 1.072 125 V CA 0.137 62.097 62.300 -0.567 0.000 0.937 125 V CB 1.808 33.435 31.823 -0.327 0.000 1.013 125 V HN 0.854 nan 8.190 nan 0.000 0.430 126 G N 3.690 111.396 108.800 -1.824 0.000 2.619 126 G HA2 0.661 4.615 3.960 -0.010 0.000 0.305 126 G HA3 0.661 4.615 3.960 -0.010 0.000 0.305 126 G C -1.680 172.484 174.900 -1.225 0.000 1.330 126 G CA -0.277 43.837 45.100 -1.642 0.000 0.789 126 G HN 1.511 nan 8.290 nan 0.000 0.487 127 H N -1.254 117.451 119.070 -0.608 0.000 2.759 127 H HA 0.752 5.306 4.556 -0.004 0.000 0.354 127 H C -1.927 173.493 175.328 0.154 0.000 1.074 127 H CA -0.959 54.976 56.048 -0.187 0.000 1.226 127 H CB 2.355 32.044 29.762 -0.121 0.000 1.648 127 H HN 0.247 nan 8.280 nan 0.000 0.529 128 D N 2.492 123.115 120.400 0.371 0.000 2.498 128 D HA 0.342 4.976 4.640 -0.010 0.000 0.247 128 D C -0.508 175.890 176.300 0.164 0.000 1.070 128 D CA -0.524 53.619 54.000 0.238 0.000 0.842 128 D CB 2.237 43.186 40.800 0.249 0.000 1.361 128 D HN 0.636 nan 8.370 nan 0.000 0.484 129 T N 1.952 116.519 114.554 0.020 0.000 2.779 129 T HA 0.482 4.826 4.350 -0.010 0.000 0.280 129 T C -0.358 174.356 174.700 0.023 0.000 0.987 129 T CA -0.437 61.736 62.100 0.121 0.000 0.966 129 T CB 0.275 69.234 68.868 0.152 0.000 0.933 129 T HN 0.064 nan 8.240 nan 0.000 0.442 130 F N 2.291 122.408 119.950 0.278 0.000 2.450 130 F HA 0.650 5.170 4.527 -0.011 0.000 0.332 130 F C 1.118 177.245 175.800 0.545 0.000 1.093 130 F CA -0.631 57.601 58.000 0.386 0.000 1.003 130 F CB 1.990 41.182 39.000 0.319 0.000 1.151 130 F HN 0.590 nan 8.300 nan 0.000 0.474 131 T N -1.484 113.526 114.554 0.759 0.000 2.838 131 T HA 0.383 4.727 4.350 -0.010 0.000 0.292 131 T C 0.417 175.371 174.700 0.424 0.000 1.113 131 T CA -1.009 61.454 62.100 0.606 0.000 1.008 131 T CB 1.901 70.969 68.868 0.334 0.000 1.259 131 T HN 0.373 nan 8.240 nan 0.000 0.520 132 K N 0.084 120.529 120.400 0.075 0.000 2.432 132 K HA 0.206 4.520 4.320 -0.010 0.000 0.196 132 K C 0.475 177.194 176.600 0.198 0.000 1.038 132 K CA 0.290 56.555 56.287 -0.036 0.000 0.986 132 K CB -0.193 32.168 32.500 -0.233 0.000 0.782 132 K HN 0.460 nan 8.250 nan 0.000 0.485 133 V N 1.962 121.973 119.914 0.163 0.000 2.472 133 V HA 0.192 4.306 4.120 -0.010 0.000 0.290 133 V C 0.230 176.295 176.094 -0.049 0.000 1.037 133 V CA -0.993 61.320 62.300 0.022 0.000 0.908 133 V CB 1.866 33.693 31.823 0.006 0.000 0.985 133 V HN 0.003 nan 8.190 nan 0.000 0.454 134 K N 6.061 126.215 120.400 -0.409 0.000 2.227 134 K HA 0.420 4.734 4.320 -0.010 0.000 0.280 134 K C -2.191 174.288 176.600 -0.200 0.000 1.041 134 K CA -1.468 54.507 56.287 -0.520 0.000 0.905 134 K CB 1.193 33.102 32.500 -0.986 0.000 1.068 134 K HN 0.520 nan 8.250 nan 0.000 0.470 135 P HA 0.045 nan 4.420 nan 0.000 0.270 135 P C -0.635 176.633 177.300 -0.053 0.000 1.223 135 P CA -0.314 62.763 63.100 -0.037 0.000 0.785 135 P CB 1.005 32.708 31.700 0.006 0.000 0.923 136 S N 0.000 115.678 115.700 -0.036 0.000 2.498 136 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 136 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 136 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517