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 3blz_1_F DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THP 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.535 175.510 0.042 0.000 1.280 3 N CA 0.000 53.069 53.050 0.031 0.000 0.885 3 N CB 0.000 38.504 38.487 0.029 0.000 1.341 4 T N -0.802 113.786 114.554 0.057 0.000 2.907 4 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 4 T C 0.124 174.874 174.700 0.085 0.000 1.043 4 T CA -0.621 61.522 62.100 0.071 0.000 1.003 4 T CB 1.382 70.302 68.868 0.086 0.000 1.084 4 T HN 0.529 nan 8.240 nan 0.000 0.483 5 T N -0.203 114.404 114.554 0.089 0.000 2.902 5 T HA 0.313 4.663 4.350 -0.000 0.000 0.280 5 T C 0.917 175.689 174.700 0.122 0.000 0.992 5 T CA -0.710 61.455 62.100 0.108 0.000 1.015 5 T CB 0.739 69.669 68.868 0.104 0.000 1.044 5 T HN 0.665 nan 8.240 nan 0.000 0.520 6 Y N 1.675 122.006 120.300 0.051 0.000 2.114 6 Y HA -0.142 4.408 4.550 0.000 0.000 0.282 6 Y C 2.202 178.127 175.900 0.042 0.000 1.165 6 Y CA 1.943 60.067 58.100 0.039 0.000 1.148 6 Y CB -0.801 37.661 38.460 0.004 0.000 0.972 6 Y HN 0.449 nan 8.280 nan 0.000 0.504 7 V N 0.755 120.759 119.914 0.150 0.000 2.332 7 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 7 V C 2.253 178.402 176.094 0.093 0.000 1.055 7 V CA 2.395 64.754 62.300 0.098 0.000 1.038 7 V CB -0.770 31.157 31.823 0.173 0.000 0.651 7 V HN 0.499 nan 8.190 nan 0.000 0.450 8 Q N -0.680 119.183 119.800 0.105 0.000 2.084 8 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 8 Q C 2.339 178.378 176.000 0.066 0.000 0.978 8 Q CA 1.510 57.385 55.803 0.120 0.000 0.844 8 Q CB -0.170 28.629 28.738 0.102 0.000 0.898 8 Q HN 0.608 nan 8.270 nan 0.000 0.426 9 E N -0.044 120.144 120.200 -0.020 0.000 2.107 9 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 9 E C 1.707 178.113 176.600 -0.323 0.000 0.982 9 E CA 0.656 57.029 56.400 -0.046 0.000 0.809 9 E CB -0.288 29.418 29.700 0.010 0.000 0.756 9 E HN 0.418 nan 8.360 nan 0.000 0.459 10 Y N 1.914 121.847 120.300 -0.611 0.000 2.114 10 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 10 Y C 2.394 178.010 175.900 -0.474 0.000 1.165 10 Y CA 2.042 59.730 58.100 -0.687 0.000 1.148 10 Y CB -0.215 37.750 38.460 -0.824 0.000 0.972 10 Y HN 0.156 nan 8.280 nan 0.000 0.504 11 H N -0.604 118.451 119.070 -0.025 0.000 2.389 11 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 11 H C 2.342 177.596 175.328 -0.123 0.000 1.081 11 H CA 1.108 57.130 56.048 -0.044 0.000 1.345 11 H CB -0.715 29.084 29.762 0.062 0.000 1.393 11 H HN 0.530 nan 8.280 nan 0.000 0.520 12 A N 1.154 123.973 122.820 -0.001 0.000 1.877 12 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 12 A C 2.652 180.162 177.584 -0.123 0.000 1.186 12 A CA 1.268 53.316 52.037 0.017 0.000 0.620 12 A CB -0.753 18.358 19.000 0.185 0.000 0.822 12 A HN 0.282 nan 8.150 nan 0.000 0.443 13 I N -0.435 119.894 120.570 -0.402 0.000 2.252 13 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 13 I C 2.313 178.170 176.117 -0.432 0.000 1.102 13 I CA 0.982 61.954 61.300 -0.547 0.000 1.385 13 I CB -0.340 37.133 38.000 -0.880 0.000 1.064 13 I HN 0.142 nan 8.210 nan 0.000 0.414 14 V N 1.008 120.633 119.914 -0.481 0.000 2.332 14 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 14 V C 2.507 178.488 176.094 -0.188 0.000 1.055 14 V CA 2.293 64.376 62.300 -0.362 0.000 1.038 14 V CB -0.725 30.878 31.823 -0.367 0.000 0.651 14 V HN 0.517 nan 8.190 nan 0.000 0.450 15 E N 0.086 120.212 120.200 -0.124 0.000 2.118 15 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 15 E C 2.076 178.631 176.600 -0.076 0.000 0.992 15 E CA 1.824 58.186 56.400 -0.064 0.000 0.804 15 E CB -0.086 29.600 29.700 -0.024 0.000 0.741 15 E HN 0.418 nan 8.360 nan 0.000 0.458 16 V N 0.877 120.727 119.914 -0.108 0.000 2.323 16 V HA -0.228 3.892 4.120 -0.000 0.000 0.244 16 V C 2.422 178.412 176.094 -0.173 0.000 1.041 16 V CA 1.580 63.808 62.300 -0.121 0.000 1.025 16 V CB -0.429 31.322 31.823 -0.120 0.000 0.656 16 V HN 0.350 nan 8.190 nan 0.000 0.451 17 L N 0.069 121.143 121.223 -0.249 0.000 2.141 17 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 17 L C 2.704 179.520 176.870 -0.090 0.000 1.094 17 L CA 1.558 56.232 54.840 -0.276 0.000 0.763 17 L CB -0.647 41.174 42.059 -0.396 0.000 0.908 17 L HN 0.410 nan 8.230 nan 0.000 0.437 18 S N 0.286 115.938 115.700 -0.079 0.000 2.370 18 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 18 S C 2.008 176.607 174.600 -0.000 0.000 1.033 18 S CA 1.513 59.696 58.200 -0.028 0.000 1.011 18 S CB -0.028 63.154 63.200 -0.031 0.000 0.852 18 S HN 0.364 nan 8.310 nan 0.000 0.457 19 K N -0.609 119.791 120.400 -0.000 0.000 2.063 19 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 19 K C 2.033 178.678 176.600 0.076 0.000 1.048 19 K CA 1.764 58.066 56.287 0.025 0.000 0.928 19 K CB -0.450 32.062 32.500 0.019 0.000 0.713 19 K HN 0.612 nan 8.250 nan 0.000 0.442 20 Y N 2.428 122.720 120.300 -0.012 0.000 2.145 20 Y HA -0.228 4.322 4.550 -0.000 0.000 0.286 20 Y C 1.780 177.728 175.900 0.079 0.000 1.145 20 Y CA 1.535 59.683 58.100 0.080 0.000 1.148 20 Y CB -0.261 38.212 38.460 0.020 0.000 0.981 20 Y HN 0.059 nan 8.280 nan 0.000 0.507 21 N N 0.619 119.280 118.700 -0.065 0.000 2.120 21 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 21 N C 1.915 177.366 175.510 -0.098 0.000 1.024 21 N CA 1.650 54.630 53.050 -0.117 0.000 0.852 21 N CB -0.519 37.981 38.487 0.021 0.000 1.003 21 N HN 0.653 nan 8.380 nan 0.000 0.424 22 E N 0.312 120.484 120.200 -0.048 0.000 2.047 22 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 22 E C 1.962 178.540 176.600 -0.038 0.000 0.987 22 E CA 1.104 57.488 56.400 -0.027 0.000 0.799 22 E CB -0.280 29.413 29.700 -0.011 0.000 0.752 22 E HN 0.323 nan 8.360 nan 0.000 0.449 23 G N 0.372 109.143 108.800 -0.048 0.000 2.440 23 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 23 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 23 G C 1.533 176.389 174.900 -0.072 0.000 1.154 23 G CA 0.869 45.940 45.100 -0.048 0.000 0.767 23 G HN 0.436 nan 8.290 nan 0.000 0.552 24 G N 0.205 108.911 108.800 -0.157 0.000 2.402 24 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 24 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 24 G C 1.686 176.616 174.900 0.051 0.000 1.162 24 G CA 1.167 46.207 45.100 -0.100 0.000 0.777 24 G HN 0.509 nan 8.290 nan 0.000 0.539 25 K N 0.422 120.825 120.400 0.006 0.000 2.097 25 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 25 K C 2.158 178.782 176.600 0.041 0.000 1.050 25 K CA 0.998 57.303 56.287 0.031 0.000 0.938 25 K CB -0.083 32.426 32.500 0.014 0.000 0.718 25 K HN 0.167 nan 8.250 nan 0.000 0.442 26 K N -0.229 120.188 120.400 0.028 0.000 2.487 26 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 26 K C 0.195 176.826 176.600 0.052 0.000 1.027 26 K CA 0.500 56.807 56.287 0.034 0.000 1.054 26 K CB 0.443 32.952 32.500 0.015 0.000 0.824 26 K HN 0.267 nan 8.250 nan 0.000 0.510 27 A N 2.769 125.633 122.820 0.075 0.000 2.687 27 A HA -0.186 4.134 4.320 -0.000 0.000 0.299 27 A C -0.456 177.154 177.584 0.043 0.000 1.497 27 A CA 1.131 53.228 52.037 0.100 0.000 0.751 27 A CB -1.583 17.511 19.000 0.156 0.000 1.048 27 A HN 0.414 nan 8.150 nan 0.000 0.464 28 D N -0.475 119.927 120.400 0.003 0.000 2.402 28 D HA 0.460 5.100 4.640 -0.000 0.000 0.252 28 D C 1.179 177.444 176.300 -0.058 0.000 1.294 28 D CA 0.383 54.371 54.000 -0.021 0.000 0.948 28 D CB 1.037 41.827 40.800 -0.017 0.000 1.202 28 D HN 0.530 nan 8.370 nan 0.000 0.561 29 S N 1.591 117.240 115.700 -0.085 0.000 2.419 29 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 29 S C 1.841 176.267 174.600 -0.291 0.000 1.016 29 S CA 1.828 59.922 58.200 -0.175 0.000 0.974 29 S CB -0.576 62.526 63.200 -0.163 0.000 0.786 29 S HN 0.527 nan 8.310 nan 0.000 0.492 30 T N 0.200 114.637 114.554 -0.194 0.000 2.915 30 T HA 0.165 4.515 4.350 -0.000 0.000 0.269 30 T C 1.112 175.735 174.700 -0.129 0.000 1.071 30 T CA 0.407 62.398 62.100 -0.181 0.000 1.132 30 T CB -0.857 67.944 68.868 -0.112 0.000 0.878 30 T HN 0.474 nan 8.240 nan 0.000 0.479 34 P HA 0.075 nan 4.420 nan 0.000 0.228 34 P C 0.567 177.908 177.300 0.068 0.000 1.151 34 P CA 1.509 64.648 63.100 0.065 0.000 0.770 34 P CB 0.124 31.837 31.700 0.022 0.000 0.786 35 A N -1.793 121.065 122.820 0.064 0.000 2.119 35 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 35 A C 0.589 178.008 177.584 -0.275 0.000 1.152 35 A CA 0.660 52.604 52.037 -0.154 0.000 0.708 35 A CB -0.786 18.029 19.000 -0.307 0.000 0.805 35 A HN 0.098 nan 8.150 nan 0.000 0.460 36 F N -0.574 119.468 119.950 0.154 0.000 2.469 36 F HA 0.474 5.001 4.527 -0.000 0.000 0.332 36 F C 0.890 176.768 175.800 0.129 0.000 1.103 36 F CA -0.689 57.412 58.000 0.169 0.000 0.979 36 F CB 1.631 40.796 39.000 0.275 0.000 1.137 36 F HN -0.071 nan 8.300 nan 0.000 0.463 37 S N 0.912 116.774 115.700 0.270 0.000 2.568 37 S HA 0.009 4.479 4.470 -0.000 0.000 0.282 37 S C 1.449 176.158 174.600 0.181 0.000 1.338 37 S CA 0.058 58.364 58.200 0.176 0.000 1.045 37 S CB 0.557 63.834 63.200 0.129 0.000 0.873 37 S HN 0.836 nan 8.310 nan 0.000 0.516 38 S N 3.286 119.062 115.700 0.127 0.000 2.440 38 S HA -0.114 4.355 4.470 -0.000 0.000 0.238 38 S C 1.165 175.804 174.600 0.066 0.000 1.010 38 S CA 0.842 59.101 58.200 0.097 0.000 0.972 38 S CB -0.261 62.980 63.200 0.070 0.000 0.774 38 S HN 0.792 nan 8.310 nan 0.000 0.501 39 Q N 0.873 120.714 119.800 0.068 0.000 2.319 39 Q HA 0.489 4.829 4.340 -0.000 0.000 0.202 39 Q C 0.612 176.642 176.000 0.050 0.000 0.896 39 Q CA 0.394 56.227 55.803 0.049 0.000 0.942 39 Q CB 0.097 28.864 28.738 0.049 0.000 1.083 39 Q HN 0.714 nan 8.270 nan 0.000 0.510 40 A N 1.636 124.498 122.820 0.070 0.000 2.407 40 A HA 0.417 4.737 4.320 -0.000 0.000 0.248 40 A C 0.541 178.103 177.584 -0.036 0.000 1.082 40 A CA 0.063 52.150 52.037 0.084 0.000 0.785 40 A CB 0.263 19.400 19.000 0.229 0.000 1.020 40 A HN 0.235 nan 8.150 nan 0.000 0.489 41 T N -0.631 113.898 114.554 -0.041 0.000 2.930 41 T HA 0.682 5.032 4.350 -0.000 0.000 0.290 41 T C -0.419 174.135 174.700 -0.243 0.000 1.052 41 T CA -0.560 61.426 62.100 -0.190 0.000 1.017 41 T CB 1.247 70.055 68.868 -0.100 0.000 1.137 41 T HN 0.877 nan 8.240 nan 0.000 0.511 42 I N 1.253 121.529 120.570 -0.489 0.000 2.498 42 I HA 0.739 4.909 4.170 -0.000 0.000 0.290 42 I C -2.012 173.732 176.117 -0.623 0.000 1.032 42 I CA -1.255 59.811 61.300 -0.389 0.000 1.073 42 I CB 1.159 38.950 38.000 -0.348 0.000 1.251 42 I HN 0.693 nan 8.210 nan 0.000 0.426 43 F N 4.721 124.652 119.950 -0.031 0.000 2.601 43 F HA 0.861 5.388 4.527 -0.000 0.000 0.309 43 F C 0.365 175.999 175.800 -0.277 0.000 1.089 43 F CA -0.450 57.501 58.000 -0.081 0.000 0.940 43 F CB 2.243 41.187 39.000 -0.093 0.000 1.273 43 F HN 0.502 nan 8.300 nan 0.000 0.450 44 G N 0.327 109.027 108.800 -0.167 0.000 2.827 44 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 44 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 44 G C -2.241 172.538 174.900 -0.202 0.000 1.362 44 G CA -0.776 43.938 45.100 -0.643 0.000 0.809 44 G HN 0.472 nan 8.290 nan 0.000 0.522 45 V N 1.522 121.328 119.914 -0.179 0.000 2.555 45 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 45 V C -0.423 175.679 176.094 0.014 0.000 1.038 45 V CA -0.596 61.679 62.300 -0.042 0.000 0.887 45 V CB 1.552 33.361 31.823 -0.024 0.000 0.991 45 V HN 0.994 nan 8.190 nan 0.000 0.434 46 D N 3.297 123.721 120.400 0.039 0.000 2.478 46 D HA 0.129 4.769 4.640 -0.000 0.000 0.274 46 D C 1.127 177.459 176.300 0.054 0.000 1.234 46 D CA -0.415 53.622 54.000 0.062 0.000 1.069 46 D CB 1.056 41.894 40.800 0.063 0.000 1.113 46 D HN 0.156 nan 8.370 nan 0.000 0.571 47 V N -0.286 119.663 119.914 0.059 0.000 2.720 47 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 47 V C 0.499 176.617 176.094 0.041 0.000 1.082 47 V CA 1.814 64.146 62.300 0.053 0.000 1.101 47 V CB -0.599 31.257 31.823 0.056 0.000 0.693 47 V HN 0.424 nan 8.190 nan 0.000 0.479 48 D N 0.544 120.966 120.400 0.036 0.000 2.325 48 D HA 0.099 4.739 4.640 -0.000 0.000 0.225 48 D C 0.648 176.961 176.300 0.021 0.000 1.096 48 D CA 0.103 54.119 54.000 0.027 0.000 0.844 48 D CB -0.186 40.628 40.800 0.024 0.000 0.925 48 D HN 0.498 nan 8.370 nan 0.000 0.513 49 N N 0.795 119.510 118.700 0.024 0.000 2.741 49 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 49 N C -0.317 175.196 175.510 0.005 0.000 1.112 49 N CA 0.833 53.893 53.050 0.016 0.000 0.750 49 N CB -1.027 37.467 38.487 0.012 0.000 1.119 49 N HN 0.399 nan 8.380 nan 0.000 0.561 50 K N 0.453 120.860 120.400 0.011 0.000 2.123 50 K HA 0.400 4.720 4.320 -0.000 0.000 0.259 50 K C 0.230 176.835 176.600 0.009 0.000 0.960 50 K CA -0.929 55.362 56.287 0.006 0.000 0.872 50 K CB 1.467 33.976 32.500 0.014 0.000 1.079 50 K HN -0.041 nan 8.250 nan 0.000 0.440 51 L N 1.925 123.145 121.223 -0.005 0.000 2.513 51 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 51 L C -0.147 176.774 176.870 0.086 0.000 1.187 51 L CA 1.338 56.182 54.840 0.008 0.000 0.895 51 L CB 0.507 42.523 42.059 -0.071 0.000 1.147 51 L HN 0.627 nan 8.230 nan 0.000 0.483 52 T N 3.787 118.429 114.554 0.148 0.000 2.886 52 T HA 0.832 5.182 4.350 -0.000 0.000 0.292 52 T C -0.278 174.553 174.700 0.218 0.000 1.012 52 T CA 0.206 62.404 62.100 0.163 0.000 0.982 52 T CB 0.990 69.919 68.868 0.101 0.000 1.018 52 T HN 1.165 nan 8.240 nan 0.000 0.451 53 G N 1.773 110.629 108.800 0.093 0.000 2.291 53 G HA2 0.540 4.500 3.960 -0.000 0.000 0.249 53 G HA3 0.540 4.500 3.960 -0.000 0.000 0.249 53 G C -0.064 174.606 174.900 -0.383 0.000 1.340 53 G CA 0.134 45.084 45.100 -0.250 0.000 1.017 53 G HN 1.877 nan 8.290 nan 0.000 0.470 54 G N -1.142 107.128 108.800 -0.884 0.000 2.347 54 G HA2 0.557 4.517 3.960 -0.000 0.000 0.224 54 G HA3 0.557 4.517 3.960 -0.000 0.000 0.224 54 G C -3.280 171.339 174.900 -0.468 0.000 1.318 54 G CA 0.383 45.175 45.100 -0.514 0.000 1.016 54 G HN 0.997 nan 8.290 nan 0.000 0.469 55 P HA 0.226 nan 4.420 nan 0.000 0.265 55 P C 0.968 178.052 177.300 -0.359 0.000 1.187 55 P CA -0.173 62.782 63.100 -0.241 0.000 0.766 55 P CB 0.579 32.188 31.700 -0.152 0.000 0.820 56 I N 2.642 122.961 120.570 -0.419 0.000 2.530 56 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 56 I C 2.141 177.661 176.117 -0.995 0.000 1.179 56 I CA 1.547 62.407 61.300 -0.735 0.000 1.440 56 I CB -0.612 36.911 38.000 -0.796 0.000 1.087 56 I HN 0.332 nan 8.210 nan 0.000 0.440 57 Q N 0.702 120.159 119.800 -0.570 0.000 2.173 57 Q HA -0.197 4.143 4.340 -0.000 0.000 0.208 57 Q C 2.223 178.026 176.000 -0.329 0.000 0.989 57 Q CA 2.206 57.808 55.803 -0.336 0.000 0.872 57 Q CB -1.053 27.628 28.738 -0.095 0.000 0.909 57 Q HN 0.544 nan 8.270 nan 0.000 0.420 58 G N 0.255 108.850 108.800 -0.342 0.000 2.422 58 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 58 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 58 G C 1.312 176.019 174.900 -0.321 0.000 1.146 58 G CA 0.902 45.840 45.100 -0.270 0.000 0.769 58 G HN 0.434 nan 8.290 nan 0.000 0.547 59 L N -0.220 120.705 121.223 -0.496 0.000 2.017 59 L HA 0.112 4.452 4.340 -0.000 0.000 0.208 59 L C 2.488 179.161 176.870 -0.328 0.000 1.073 59 L CA 1.551 56.095 54.840 -0.495 0.000 0.745 59 L CB -0.658 41.018 42.059 -0.638 0.000 0.894 59 L HN 0.155 nan 8.230 nan 0.000 0.432 60 F N 0.390 120.176 119.950 -0.273 0.000 2.161 60 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 60 F C 2.339 178.033 175.800 -0.176 0.000 1.089 60 F CA 1.136 59.008 58.000 -0.214 0.000 1.282 60 F CB -1.458 37.441 39.000 -0.169 0.000 1.010 60 F HN 0.213 nan 8.300 nan 0.000 0.485 61 D N 0.078 120.479 120.400 0.001 0.000 2.117 61 D HA -0.118 4.522 4.640 -0.000 0.000 0.197 61 D C 2.593 178.857 176.300 -0.059 0.000 0.987 61 D CA 1.044 55.028 54.000 -0.026 0.000 0.829 61 D CB -0.667 40.110 40.800 -0.038 0.000 0.961 61 D HN 0.097 nan 8.370 nan 0.000 0.460 62 V N 1.522 121.357 119.914 -0.131 0.000 2.295 62 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 62 V C 2.449 178.407 176.094 -0.227 0.000 1.049 62 V CA 0.982 63.187 62.300 -0.158 0.000 1.024 62 V CB -0.270 31.394 31.823 -0.265 0.000 0.648 62 V HN 0.180 nan 8.190 nan 0.000 0.447 63 I N 0.352 120.700 120.570 -0.371 0.000 2.163 63 I HA -0.218 3.952 4.170 -0.000 0.000 0.243 63 I C 2.250 178.325 176.117 -0.069 0.000 1.085 63 I CA 1.846 62.922 61.300 -0.373 0.000 1.347 63 I CB -1.227 36.610 38.000 -0.271 0.000 1.044 63 I HN 0.374 nan 8.210 nan 0.000 0.408 64 D N 0.438 120.819 120.400 -0.031 0.000 2.162 64 D HA -0.084 4.556 4.640 -0.000 0.000 0.203 64 D C 1.651 177.982 176.300 0.051 0.000 0.967 64 D CA 0.904 54.915 54.000 0.017 0.000 0.840 64 D CB -0.099 40.706 40.800 0.008 0.000 0.972 64 D HN 0.353 nan 8.370 nan 0.000 0.482 65 N N -0.551 118.180 118.700 0.052 0.000 2.227 65 N HA 0.042 4.782 4.740 -0.000 0.000 0.196 65 N C 1.397 176.974 175.510 0.112 0.000 1.142 65 N CA 0.132 53.223 53.050 0.068 0.000 0.887 65 N CB 1.677 40.190 38.487 0.043 0.000 1.022 65 N HN 0.053 nan 8.380 nan 0.000 0.500 66 V N -0.158 119.856 119.914 0.167 0.000 2.996 66 V HA 0.255 4.375 4.120 -0.000 0.000 0.235 66 V C 0.270 176.591 176.094 0.377 0.000 1.205 66 V CA 0.214 62.672 62.300 0.263 0.000 1.225 66 V CB 0.149 32.150 31.823 0.297 0.000 0.995 66 V HN -0.095 nan 8.190 nan 0.000 0.484 67 F N 1.649 121.635 119.950 0.060 0.000 2.444 67 F HA 0.448 4.975 4.527 -0.000 0.000 0.331 67 F C 0.720 176.540 175.800 0.034 0.000 1.167 67 F CA -0.915 57.087 58.000 0.004 0.000 1.262 67 F CB 0.149 39.132 39.000 -0.028 0.000 1.196 67 F HN 0.396 nan 8.300 nan 0.000 0.583 68 H N -0.941 118.219 119.070 0.150 0.000 2.731 68 H HA 0.594 5.150 4.556 -0.000 0.000 0.368 68 H C -2.965 172.407 175.328 0.074 0.000 1.168 68 H CA -3.104 52.995 56.048 0.084 0.000 1.181 68 H CB 0.439 30.216 29.762 0.025 0.000 1.743 68 H HN 0.195 nan 8.280 nan 0.000 0.547 69 P HA 0.066 nan 4.420 nan 0.000 0.262 69 P C -0.708 176.683 177.300 0.152 0.000 1.182 69 P CA 0.086 63.261 63.100 0.126 0.000 0.761 69 P CB 0.580 32.339 31.700 0.099 0.000 0.795 70 S N 5.347 121.090 115.700 0.070 0.000 2.399 70 S HA 0.240 4.710 4.470 -0.000 0.000 0.215 70 S C -1.615 173.009 174.600 0.039 0.000 1.456 70 S CA -0.929 57.302 58.200 0.051 0.000 1.199 70 S CB 0.925 64.107 63.200 -0.029 0.000 1.063 70 S HN 0.430 nan 8.310 nan 0.000 0.476 71 P HA -0.073 nan 4.420 nan 0.000 0.220 71 P C 0.745 178.057 177.300 0.021 0.000 1.148 71 P CA 1.026 64.143 63.100 0.028 0.000 0.803 71 P CB 0.318 32.033 31.700 0.025 0.000 0.782 72 E N -0.278 119.933 120.200 0.019 0.000 2.489 72 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 72 E C 0.869 177.476 176.600 0.012 0.000 1.057 72 E CA -0.215 56.191 56.400 0.011 0.000 0.866 72 E CB -0.384 29.319 29.700 0.005 0.000 0.916 72 E HN 0.172 nan 8.360 nan 0.000 0.500 73 A N 1.848 124.678 122.820 0.017 0.000 2.520 73 A HA 0.090 4.410 4.320 -0.000 0.000 0.245 73 A C 0.269 177.871 177.584 0.030 0.000 1.072 73 A CA 0.409 52.461 52.037 0.025 0.000 0.761 73 A CB 0.241 19.262 19.000 0.034 0.000 1.004 73 A HN -0.096 nan 8.150 nan 0.000 0.499 74 K N 1.352 121.773 120.400 0.036 0.000 2.426 74 K HA 0.599 4.919 4.320 -0.000 0.000 0.254 74 K C -0.770 175.864 176.600 0.056 0.000 0.936 74 K CA -0.320 55.990 56.287 0.038 0.000 0.801 74 K CB 2.346 34.862 32.500 0.026 0.000 1.139 74 K HN 0.779 nan 8.250 nan 0.000 0.424 75 A N 1.654 124.511 122.820 0.062 0.000 2.355 75 A HA 0.844 5.164 4.320 -0.000 0.000 0.324 75 A C -1.080 176.548 177.584 0.073 0.000 1.117 75 A CA -0.698 51.391 52.037 0.085 0.000 0.785 75 A CB 1.507 20.566 19.000 0.098 0.000 1.254 75 A HN 0.703 nan 8.150 nan 0.000 0.453 76 A N 2.072 124.941 122.820 0.082 0.000 2.335 76 A HA 0.631 4.951 4.320 -0.000 0.000 0.304 76 A C -0.533 177.100 177.584 0.081 0.000 1.118 76 A CA -0.410 51.671 52.037 0.073 0.000 0.757 76 A CB 0.286 19.325 19.000 0.065 0.000 1.188 76 A HN 0.728 nan 8.150 nan 0.000 0.460 77 I N 3.484 124.096 120.570 0.070 0.000 2.293 77 I HA 0.102 4.272 4.170 -0.000 0.000 0.299 77 I C 1.574 177.745 176.117 0.090 0.000 1.153 77 I CA -0.087 61.249 61.300 0.060 0.000 1.302 77 I CB 0.779 38.779 38.000 -0.001 0.000 1.460 77 I HN 0.802 nan 8.210 nan 0.000 0.552 78 A N 6.620 129.495 122.820 0.093 0.000 1.933 78 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 78 A C 1.313 178.967 177.584 0.117 0.000 1.175 78 A CA 1.190 53.286 52.037 0.100 0.000 0.628 78 A CB 0.049 19.108 19.000 0.098 0.000 0.814 78 A HN 0.737 nan 8.150 nan 0.000 0.444 79 R N -1.209 119.370 120.500 0.131 0.000 2.561 79 R HA 0.580 4.920 4.340 -0.000 0.000 0.266 79 R C -2.335 174.048 176.300 0.139 0.000 1.091 79 R CA -0.573 55.614 56.100 0.145 0.000 0.927 79 R CB 0.956 31.344 30.300 0.146 0.000 1.240 79 R HN 0.195 nan 8.270 nan 0.000 0.449 80 I N 3.271 123.947 120.570 0.177 0.000 2.439 80 I HA 0.276 4.446 4.170 -0.000 0.000 0.283 80 I C -1.075 175.157 176.117 0.192 0.000 1.023 80 I CA -0.899 60.470 61.300 0.115 0.000 1.100 80 I CB 2.069 40.062 38.000 -0.011 0.000 1.238 80 I HN 0.481 nan 8.210 nan 0.000 0.445 81 D N 7.216 127.686 120.400 0.117 0.000 2.198 81 D HA 0.619 5.258 4.640 -0.000 0.000 0.245 81 D C -0.508 175.851 176.300 0.100 0.000 1.079 81 D CA 0.128 54.208 54.000 0.134 0.000 0.854 81 D CB 1.815 42.667 40.800 0.086 0.000 1.148 81 D HN 0.290 nan 8.370 nan 0.000 0.456 82 I N 2.013 122.686 120.570 0.172 0.000 2.478 82 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 82 I C -0.943 175.273 176.117 0.165 0.000 1.042 82 I CA -0.904 60.454 61.300 0.096 0.000 1.067 82 I CB 2.107 40.098 38.000 -0.016 0.000 1.233 82 I HN -0.066 nan 8.210 nan 0.000 0.431 83 V N 5.716 125.729 119.914 0.165 0.000 2.419 83 V HA 0.618 4.738 4.120 -0.000 0.000 0.287 83 V C 0.832 177.030 176.094 0.174 0.000 1.017 83 V CA 0.077 62.467 62.300 0.151 0.000 0.844 83 V CB 0.727 32.614 31.823 0.108 0.000 1.011 83 V HN 1.120 nan 8.190 nan 0.000 0.429 84 G N 5.227 114.128 108.800 0.168 0.000 2.646 84 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.324 84 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.324 84 G C 1.111 176.119 174.900 0.180 0.000 1.195 84 G CA 1.306 46.490 45.100 0.140 0.000 0.976 84 G HN 1.356 nan 8.290 nan 0.000 0.546 85 T N -0.811 113.793 114.554 0.084 0.000 3.107 85 T HA 0.667 5.017 4.350 -0.000 0.000 0.249 85 T C 0.653 175.409 174.700 0.092 0.000 1.096 85 T CA 1.451 63.514 62.100 -0.062 0.000 1.012 85 T CB 0.184 68.989 68.868 -0.106 0.000 0.977 85 T HN 1.947 nan 8.240 nan 0.000 0.527 86 A N 0.422 123.434 122.820 0.321 0.000 2.374 86 A HA 0.954 5.274 4.320 -0.000 0.000 0.317 86 A C -0.421 177.379 177.584 0.361 0.000 1.094 86 A CA -0.669 51.576 52.037 0.346 0.000 0.765 86 A CB 1.627 20.730 19.000 0.172 0.000 1.268 86 A HN 0.875 nan 8.150 nan 0.000 0.438 87 A N 0.598 123.568 122.820 0.250 0.000 2.594 87 A HA 0.871 5.191 4.320 -0.000 0.000 0.295 87 A C -0.449 177.156 177.584 0.034 0.000 1.071 87 A CA 0.125 52.167 52.037 0.009 0.000 0.685 87 A CB 1.309 20.061 19.000 -0.413 0.000 1.285 87 A HN 2.274 nan 8.150 nan 0.000 0.405 88 S N 0.173 115.887 115.700 0.024 0.000 2.547 88 S HA 0.881 5.351 4.470 -0.000 0.000 0.281 88 S C -0.485 174.168 174.600 0.088 0.000 1.118 88 S CA 0.015 58.263 58.200 0.080 0.000 0.947 88 S CB 1.609 64.862 63.200 0.089 0.000 1.053 88 S HN 2.298 nan 8.310 nan 0.000 0.482 89 A N 2.420 125.335 122.820 0.158 0.000 2.413 89 A HA 0.886 5.206 4.320 -0.000 0.000 0.307 89 A C -0.470 177.306 177.584 0.320 0.000 1.087 89 A CA -1.024 51.102 52.037 0.149 0.000 0.750 89 A CB 1.593 20.578 19.000 -0.025 0.000 1.296 89 A HN 0.977 nan 8.150 nan 0.000 0.423 90 R N 1.762 122.410 120.500 0.247 0.000 2.480 90 R HA 0.725 5.065 4.340 -0.000 0.000 0.306 90 R C -1.806 174.565 176.300 0.119 0.000 0.958 90 R CA -0.429 55.776 56.100 0.174 0.000 0.861 90 R CB 0.852 31.269 30.300 0.196 0.000 1.171 90 R HN 0.678 nan 8.270 nan 0.000 0.445 91 I N 3.356 124.004 120.570 0.129 0.000 2.466 91 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 91 I C -1.059 175.144 176.117 0.143 0.000 1.026 91 I CA -0.972 60.427 61.300 0.165 0.000 1.078 91 I CB 2.361 40.535 38.000 0.289 0.000 1.249 91 I HN 0.592 nan 8.210 nan 0.000 0.429 92 D N 3.791 124.267 120.400 0.127 0.000 2.192 92 D HA 0.559 5.199 4.640 -0.000 0.000 0.246 92 D C -0.837 175.554 176.300 0.152 0.000 1.042 92 D CA -0.059 54.022 54.000 0.134 0.000 0.847 92 D CB 2.028 42.878 40.800 0.083 0.000 1.186 92 D HN 0.351 nan 8.370 nan 0.000 0.461 93 T N 1.687 116.355 114.554 0.190 0.000 2.879 93 T HA 0.368 4.718 4.350 -0.000 0.000 0.290 93 T C -1.160 173.609 174.700 0.116 0.000 0.993 93 T CA -0.874 61.335 62.100 0.181 0.000 0.975 93 T CB 1.225 70.262 68.868 0.282 0.000 0.981 93 T HN 0.142 nan 8.240 nan 0.000 0.439 94 D N 2.257 122.690 120.400 0.056 0.000 2.163 94 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 94 D C -0.008 176.296 176.300 0.007 0.000 1.035 94 D CA -0.112 53.890 54.000 0.003 0.000 0.872 94 D CB 1.014 41.805 40.800 -0.015 0.000 1.183 94 D HN 0.543 nan 8.370 nan 0.000 0.445 95 D N 0.995 121.377 120.400 -0.030 0.000 2.716 95 D HA -0.209 4.431 4.640 -0.000 0.000 0.239 95 D C -0.246 176.033 176.300 -0.035 0.000 1.125 95 D CA 0.449 54.421 54.000 -0.045 0.000 0.681 95 D CB -1.107 39.674 40.800 -0.031 0.000 1.070 95 D HN 0.393 nan 8.370 nan 0.000 0.432 96 I N 0.129 120.688 120.570 -0.019 0.000 2.328 96 I HA 0.108 4.277 4.170 -0.000 0.000 0.287 96 I C 0.220 176.206 176.117 -0.218 0.000 1.012 96 I CA -0.114 61.173 61.300 -0.022 0.000 1.195 96 I CB 0.656 38.763 38.000 0.178 0.000 1.350 96 I HN 0.055 nan 8.210 nan 0.000 0.464 97 S N 5.307 120.732 115.700 -0.458 0.000 3.486 97 S HA -0.219 4.251 4.470 -0.000 0.000 0.371 97 S C 1.140 175.425 174.600 -0.525 0.000 1.001 97 S CA 1.009 58.746 58.200 -0.772 0.000 1.164 97 S CB -1.486 60.960 63.200 -1.256 0.000 0.911 97 S HN 1.424 nan 8.310 nan 0.000 0.472 98 G N -1.352 107.226 108.800 -0.370 0.000 2.159 98 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.256 98 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.256 98 G C -0.100 174.421 174.900 -0.631 0.000 0.977 98 G CA 0.363 45.187 45.100 -0.460 0.000 0.652 98 G HN 0.630 nan 8.290 nan 0.000 0.531 99 F N -0.182 119.588 119.950 -0.301 0.000 2.507 99 F HA 0.757 5.284 4.527 -0.000 0.000 0.327 99 F C 0.688 176.219 175.800 -0.449 0.000 1.068 99 F CA -1.135 56.589 58.000 -0.460 0.000 0.965 99 F CB 1.546 40.077 39.000 -0.782 0.000 1.192 99 F HN 0.066 nan 8.300 nan 0.000 0.476 100 R N 2.097 122.438 120.500 -0.265 0.000 2.387 100 R HA 0.635 4.975 4.340 -0.000 0.000 0.314 100 R C -2.065 174.098 176.300 -0.229 0.000 0.958 100 R CA -0.348 55.639 56.100 -0.188 0.000 0.846 100 R CB 0.701 30.923 30.300 -0.131 0.000 1.147 100 R HN 0.537 nan 8.270 nan 0.000 0.447 101 F N 0.821 120.920 119.950 0.248 0.000 2.577 101 F HA 0.425 4.952 4.527 -0.000 0.000 0.318 101 F C 0.019 175.998 175.800 0.297 0.000 1.065 101 F CA -0.660 57.514 58.000 0.291 0.000 0.929 101 F CB 2.704 41.813 39.000 0.182 0.000 1.237 101 F HN 0.301 nan 8.300 nan 0.000 0.468 102 T N 1.809 116.669 114.554 0.510 0.000 2.792 102 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 102 T C -1.238 173.479 174.700 0.028 0.000 0.990 102 T CA -0.757 61.472 62.100 0.216 0.000 0.960 102 T CB 0.962 69.926 68.868 0.161 0.000 0.939 102 T HN 0.299 nan 8.240 nan 0.000 0.439 103 D N 1.856 122.189 120.400 -0.113 0.000 2.248 103 D HA 0.508 5.148 4.640 -0.000 0.000 0.246 103 D C -0.834 175.175 176.300 -0.486 0.000 1.027 103 D CA -0.320 53.542 54.000 -0.232 0.000 0.853 103 D CB 1.571 42.281 40.800 -0.149 0.000 1.243 103 D HN 0.293 nan 8.370 nan 0.000 0.462 104 F N 1.018 120.870 119.950 -0.163 0.000 2.495 104 F HA 0.487 5.014 4.527 -0.000 0.000 0.327 104 F C -0.302 175.325 175.800 -0.289 0.000 1.103 104 F CA -0.800 57.146 58.000 -0.089 0.000 0.949 104 F CB 1.180 40.166 39.000 -0.024 0.000 1.142 104 F HN 0.104 nan 8.300 nan 0.000 0.457 105 F N 1.757 121.801 119.950 0.155 0.000 2.540 105 F HA 0.447 4.974 4.527 -0.000 0.000 0.317 105 F C -0.113 175.717 175.800 0.051 0.000 1.104 105 F CA -0.975 57.051 58.000 0.043 0.000 0.913 105 F CB 1.517 40.470 39.000 -0.077 0.000 1.170 105 F HN 0.287 nan 8.300 nan 0.000 0.450 106 N N 3.199 122.029 118.700 0.217 0.000 2.419 106 N HA 0.657 5.397 4.740 -0.000 0.000 0.277 106 N C -1.311 174.298 175.510 0.165 0.000 1.006 106 N CA -0.404 52.742 53.050 0.160 0.000 0.923 106 N CB 1.654 40.213 38.487 0.120 0.000 1.140 106 N HN 0.402 nan 8.380 nan 0.000 0.488 107 L N 1.838 123.159 121.223 0.164 0.000 2.370 107 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 107 L C -0.435 176.647 176.870 0.353 0.000 1.002 107 L CA -0.525 54.449 54.840 0.223 0.000 0.818 107 L CB 1.839 44.008 42.059 0.183 0.000 1.325 107 L HN 0.230 nan 8.230 nan 0.000 0.418 108 L N 1.455 122.859 121.223 0.302 0.000 2.370 108 L HA 0.540 4.880 4.340 -0.000 0.000 0.266 108 L C -0.222 176.568 176.870 -0.134 0.000 1.002 108 L CA -0.771 54.160 54.840 0.153 0.000 0.818 108 L CB 2.169 44.256 42.059 0.047 0.000 1.325 108 L HN 0.511 nan 8.230 nan 0.000 0.418 109 K N 2.117 122.100 120.400 -0.695 0.000 2.206 109 K HA 0.392 4.712 4.320 -0.000 0.000 0.268 109 K C -1.316 174.990 176.600 -0.489 0.000 1.111 109 K CA -0.313 55.333 56.287 -1.068 0.000 0.955 109 K CB 0.570 32.084 32.500 -1.645 0.000 1.406 109 K HN 0.318 nan 8.250 nan 0.000 0.427 110 V N 4.924 124.650 119.914 -0.313 0.000 2.350 110 V HA 0.095 4.215 4.120 -0.000 0.000 0.276 110 V C 0.101 176.104 176.094 -0.151 0.000 1.028 110 V CA -0.464 61.733 62.300 -0.171 0.000 0.860 110 V CB 0.963 32.731 31.823 -0.092 0.000 0.990 110 V HN 0.930 nan 8.190 nan 0.000 0.453 111 E N 3.922 124.044 120.200 -0.130 0.000 2.360 111 E HA -0.291 4.059 4.350 -0.000 0.000 0.238 111 E C 1.220 177.751 176.600 -0.115 0.000 1.186 111 E CA 0.564 56.905 56.400 -0.100 0.000 0.719 111 E CB -1.356 28.305 29.700 -0.065 0.000 1.236 111 E HN 1.450 nan 8.360 nan 0.000 0.386 112 G N -0.393 108.305 108.800 -0.170 0.000 2.176 112 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 112 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 112 G C 0.151 174.932 174.900 -0.198 0.000 0.979 112 G CA 0.822 45.819 45.100 -0.172 0.000 0.641 112 G HN 0.206 nan 8.290 nan 0.000 0.530 113 K N -0.611 119.663 120.400 -0.211 0.000 2.324 113 K HA 0.568 4.888 4.320 -0.000 0.000 0.253 113 K C -0.537 175.942 176.600 -0.203 0.000 0.932 113 K CA -0.726 55.470 56.287 -0.152 0.000 0.799 113 K CB 0.988 33.455 32.500 -0.055 0.000 1.154 113 K HN 0.217 nan 8.250 nan 0.000 0.425 114 W N 1.359 122.626 121.300 -0.055 0.000 2.238 114 W HA 0.324 4.984 4.660 -0.000 0.000 0.321 114 W C 0.552 177.022 176.519 -0.081 0.000 1.293 114 W CA 0.274 57.576 57.345 -0.071 0.000 1.204 114 W CB 1.308 30.708 29.460 -0.100 0.000 1.167 114 W HN 0.277 nan 8.180 nan 0.000 0.553 115 T N 2.224 116.890 114.554 0.187 0.000 2.933 115 T HA 0.417 4.767 4.350 -0.000 0.000 0.305 115 T C -1.205 173.534 174.700 0.066 0.000 1.092 115 T CA -0.697 61.446 62.100 0.071 0.000 1.008 115 T CB 0.763 69.661 68.868 0.049 0.000 1.102 115 T HN 0.081 nan 8.240 nan 0.000 0.469 116 V N 5.714 125.601 119.914 -0.046 0.000 2.508 116 V HA 0.210 4.330 4.120 -0.000 0.000 0.281 116 V C 1.569 177.742 176.094 0.132 0.000 1.041 116 V CA 0.176 62.473 62.300 -0.005 0.000 1.016 116 V CB 1.127 32.805 31.823 -0.242 0.000 0.984 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.377 121.383 119.914 0.152 0.000 3.621 117 V HA 0.403 4.523 4.120 -0.000 0.000 0.263 117 V C 0.625 176.810 176.094 0.152 0.000 1.272 117 V CA 0.683 63.073 62.300 0.150 0.000 1.080 117 V CB 0.711 32.601 31.823 0.111 0.000 0.816 117 V HN 0.735 nan 8.190 nan 0.000 0.451 118 S N 0.541 116.338 115.700 0.162 0.000 2.566 118 S HA 0.528 4.998 4.470 -0.000 0.000 0.273 118 S C -1.132 173.514 174.600 0.077 0.000 1.157 118 S CA -0.665 57.608 58.200 0.123 0.000 0.938 118 S CB 1.830 65.096 63.200 0.111 0.000 1.087 118 S HN 0.582 nan 8.310 nan 0.000 0.474 119 K N 5.357 125.752 120.400 -0.008 0.000 2.292 119 K HA 0.700 5.020 4.320 -0.000 0.000 0.257 119 K C -0.641 175.888 176.600 -0.117 0.000 0.940 119 K CA -0.863 55.269 56.287 -0.258 0.000 0.811 119 K CB 0.993 33.269 32.500 -0.373 0.000 1.120 119 K HN 0.784 nan 8.250 nan 0.000 0.428 120 I N 0.917 121.420 120.570 -0.112 0.000 2.957 120 I HA 0.675 4.845 4.170 -0.000 0.000 0.310 120 I C -1.411 174.716 176.117 0.016 0.000 1.063 120 I CA -1.118 60.176 61.300 -0.010 0.000 1.033 120 I CB 1.734 39.758 38.000 0.040 0.000 1.230 120 I HN 0.717 nan 8.210 nan 0.000 0.447 121 Y N 0.617 120.909 120.300 -0.014 0.000 2.597 121 Y HA 0.691 5.241 4.550 -0.000 0.000 0.340 121 Y C -1.454 174.531 175.900 0.142 0.000 1.097 121 Y CA -1.250 56.855 58.100 0.007 0.000 1.037 121 Y CB 0.857 39.253 38.460 -0.107 0.000 1.305 121 Y HN 0.821 nan 8.280 nan 0.000 0.463 122 H N 0.305 119.492 119.070 0.195 0.000 2.529 122 H HA 0.631 5.187 4.556 0.000 0.000 0.348 122 H C -1.326 174.180 175.328 0.297 0.000 1.079 122 H CA -0.496 55.625 56.048 0.122 0.000 1.198 122 H CB 1.909 31.651 29.762 -0.033 0.000 1.521 122 H HN 0.857 nan 8.280 nan 0.000 0.514 123 T N 5.766 120.146 114.554 -0.291 0.000 2.744 123 T HA 0.181 4.531 4.350 -0.000 0.000 0.291 123 T C -0.242 174.150 174.700 -0.514 0.000 0.957 123 T CA -0.601 61.407 62.100 -0.155 0.000 1.002 123 T CB -0.027 68.877 68.868 0.061 0.000 0.919 123 T HN 0.542 nan 8.240 nan 0.000 0.468 124 H N 3.925 122.862 119.070 -0.221 0.000 2.562 124 H HA 0.276 4.832 4.556 -0.000 0.000 0.352 124 H C -1.687 173.613 175.328 -0.046 0.000 1.125 124 H CA -1.477 54.530 56.048 -0.068 0.000 1.379 124 H CB 1.027 30.808 29.762 0.032 0.000 1.464 124 H HN 0.459 nan 8.280 nan 0.000 0.563 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.145 63.100 0.075 0.000 0.800 125 P CB 0.000 31.747 31.700 0.079 0.000 0.726