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_B DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THPS 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 0.000 175.538 175.510 0.047 0.000 1.280 3 N CA 0.000 53.072 53.050 0.037 0.000 0.885 3 N CB 0.000 38.502 38.487 0.026 0.000 1.341 4 T N 0.009 114.600 114.554 0.061 0.000 2.886 4 T HA 0.507 4.857 4.350 -0.000 0.000 0.292 4 T C 0.043 174.800 174.700 0.096 0.000 1.012 4 T CA -0.468 61.679 62.100 0.078 0.000 0.982 4 T CB 1.728 70.649 68.868 0.088 0.000 1.018 4 T HN 0.213 nan 8.240 nan 0.000 0.451 5 T N 0.363 114.979 114.554 0.104 0.000 2.816 5 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 5 T C 1.087 175.879 174.700 0.153 0.000 0.993 5 T CA -0.501 61.676 62.100 0.128 0.000 0.994 5 T CB 0.505 69.444 68.868 0.118 0.000 1.025 5 T HN 0.506 nan 8.240 nan 0.000 0.529 6 Y N 1.108 121.440 120.300 0.054 0.000 2.128 6 Y HA -0.127 4.423 4.550 -0.000 0.000 0.284 6 Y C 2.505 178.431 175.900 0.043 0.000 1.154 6 Y CA 1.927 60.053 58.100 0.043 0.000 1.149 6 Y CB -0.698 37.767 38.460 0.008 0.000 0.976 6 Y HN 0.484 nan 8.280 nan 0.000 0.505 7 V N 0.224 120.259 119.914 0.201 0.000 2.287 7 V HA -0.386 3.734 4.120 -0.000 0.000 0.248 7 V C 2.180 178.379 176.094 0.175 0.000 1.053 7 V CA 2.339 64.719 62.300 0.134 0.000 1.027 7 V CB -0.814 31.100 31.823 0.152 0.000 0.646 7 V HN 0.460 nan 8.190 nan 0.000 0.447 8 Q N -0.574 119.326 119.800 0.166 0.000 2.061 8 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 8 Q C 2.383 178.464 176.000 0.134 0.000 0.984 8 Q CA 1.710 57.613 55.803 0.167 0.000 0.846 8 Q CB -0.214 28.602 28.738 0.130 0.000 0.902 8 Q HN 0.623 nan 8.270 nan 0.000 0.421 9 E N -0.032 120.211 120.200 0.072 0.000 2.106 9 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 9 E C 1.739 178.216 176.600 -0.205 0.000 0.984 9 E CA 0.821 57.236 56.400 0.026 0.000 0.806 9 E CB -0.358 29.357 29.700 0.025 0.000 0.750 9 E HN 0.438 nan 8.360 nan 0.000 0.458 10 Y N 1.780 121.864 120.300 -0.360 0.000 2.114 10 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 10 Y C 2.428 178.113 175.900 -0.358 0.000 1.165 10 Y CA 2.021 59.860 58.100 -0.434 0.000 1.148 10 Y CB -0.221 37.978 38.460 -0.434 0.000 0.972 10 Y HN 0.156 nan 8.280 nan 0.000 0.504 11 H N -0.534 118.570 119.070 0.056 0.000 2.423 11 H HA -0.055 4.501 4.556 -0.000 0.000 0.297 11 H C 2.326 177.599 175.328 -0.092 0.000 1.075 11 H CA 1.118 57.166 56.048 -0.000 0.000 1.342 11 H CB -0.686 29.131 29.762 0.093 0.000 1.395 11 H HN 0.537 nan 8.280 nan 0.000 0.530 12 A N 1.094 123.932 122.820 0.031 0.000 1.877 12 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 12 A C 2.654 180.171 177.584 -0.111 0.000 1.186 12 A CA 1.275 53.333 52.037 0.036 0.000 0.620 12 A CB -0.776 18.345 19.000 0.202 0.000 0.822 12 A HN 0.283 nan 8.150 nan 0.000 0.443 13 I N -0.354 119.973 120.570 -0.405 0.000 2.226 13 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 13 I C 2.297 178.160 176.117 -0.422 0.000 1.100 13 I CA 1.002 61.975 61.300 -0.543 0.000 1.374 13 I CB -0.313 37.166 38.000 -0.868 0.000 1.057 13 I HN 0.144 nan 8.210 nan 0.000 0.413 14 V N 0.666 120.303 119.914 -0.461 0.000 2.392 14 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 14 V C 2.704 178.693 176.094 -0.176 0.000 1.059 14 V CA 2.211 64.303 62.300 -0.348 0.000 1.051 14 V CB -0.742 30.876 31.823 -0.343 0.000 0.658 14 V HN 0.531 nan 8.190 nan 0.000 0.455 15 E N -0.222 119.912 120.200 -0.111 0.000 2.085 15 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 15 E C 2.125 178.683 176.600 -0.071 0.000 0.994 15 E CA 1.775 58.141 56.400 -0.056 0.000 0.801 15 E CB -0.421 29.270 29.700 -0.014 0.000 0.743 15 E HN 0.547 nan 8.360 nan 0.000 0.453 16 V N 0.810 120.663 119.914 -0.102 0.000 2.270 16 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 16 V C 2.774 178.765 176.094 -0.172 0.000 1.043 16 V CA 2.073 64.302 62.300 -0.119 0.000 1.014 16 V CB -0.589 31.165 31.823 -0.116 0.000 0.645 16 V HN 0.441 nan 8.190 nan 0.000 0.447 17 L N 0.039 121.116 121.223 -0.244 0.000 2.191 17 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 17 L C 2.694 179.508 176.870 -0.094 0.000 1.103 17 L CA 1.556 56.234 54.840 -0.270 0.000 0.769 17 L CB -0.654 41.178 42.059 -0.377 0.000 0.908 17 L HN 0.393 nan 8.230 nan 0.000 0.438 18 S N 0.199 115.849 115.700 -0.083 0.000 2.383 18 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 18 S C 1.996 176.591 174.600 -0.009 0.000 1.030 18 S CA 1.478 59.657 58.200 -0.035 0.000 1.002 18 S CB 0.001 63.180 63.200 -0.035 0.000 0.829 18 S HN 0.377 nan 8.310 nan 0.000 0.467 19 K N -0.624 119.772 120.400 -0.005 0.000 2.057 19 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 19 K C 2.022 178.666 176.600 0.073 0.000 1.049 19 K CA 1.622 57.922 56.287 0.021 0.000 0.931 19 K CB -0.428 32.082 32.500 0.016 0.000 0.714 19 K HN 0.566 nan 8.250 nan 0.000 0.440 20 Y N 2.601 122.889 120.300 -0.019 0.000 2.145 20 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 20 Y C 1.773 177.714 175.900 0.069 0.000 1.145 20 Y CA 1.562 59.705 58.100 0.071 0.000 1.148 20 Y CB -0.285 38.173 38.460 -0.004 0.000 0.981 20 Y HN 0.060 nan 8.280 nan 0.000 0.507 21 N N 0.612 119.239 118.700 -0.122 0.000 2.084 21 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 21 N C 1.932 177.368 175.510 -0.123 0.000 1.030 21 N CA 1.642 54.593 53.050 -0.166 0.000 0.849 21 N CB -0.590 37.887 38.487 -0.017 0.000 1.012 21 N HN 0.629 nan 8.380 nan 0.000 0.423 22 E N 0.259 120.422 120.200 -0.062 0.000 2.051 22 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 22 E C 1.940 178.515 176.600 -0.042 0.000 0.991 22 E CA 1.272 57.650 56.400 -0.036 0.000 0.799 22 E CB -0.304 29.386 29.700 -0.017 0.000 0.748 22 E HN 0.362 nan 8.360 nan 0.000 0.449 23 G N 0.095 108.865 108.800 -0.049 0.000 2.442 23 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 23 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 23 G C 1.499 176.362 174.900 -0.060 0.000 1.141 23 G CA 0.806 45.881 45.100 -0.041 0.000 0.763 23 G HN 0.431 nan 8.290 nan 0.000 0.554 24 G N 0.249 108.966 108.800 -0.137 0.000 2.394 24 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 24 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 24 G C 1.664 176.592 174.900 0.047 0.000 1.165 24 G CA 1.113 46.166 45.100 -0.078 0.000 0.784 24 G HN 0.505 nan 8.290 nan 0.000 0.535 25 K N 0.492 120.891 120.400 -0.002 0.000 2.155 25 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 25 K C 2.042 178.660 176.600 0.030 0.000 1.052 25 K CA 0.852 57.150 56.287 0.019 0.000 0.948 25 K CB -0.075 32.428 32.500 0.004 0.000 0.728 25 K HN 0.173 nan 8.250 nan 0.000 0.448 26 K N -0.056 120.357 120.400 0.022 0.000 2.444 26 K HA 0.144 4.463 4.320 -0.000 0.000 0.193 26 K C 0.167 176.794 176.600 0.046 0.000 1.024 26 K CA 0.471 56.776 56.287 0.029 0.000 1.077 26 K CB 0.478 32.986 32.500 0.013 0.000 0.833 26 K HN 0.245 nan 8.250 nan 0.000 0.517 27 A N 2.835 125.694 122.820 0.065 0.000 2.560 27 A HA -0.191 4.129 4.320 -0.000 0.000 0.299 27 A C -0.465 177.142 177.584 0.038 0.000 1.484 27 A CA 1.165 53.255 52.037 0.088 0.000 0.749 27 A CB -1.547 17.539 19.000 0.143 0.000 1.072 27 A HN 0.422 nan 8.150 nan 0.000 0.426 28 D N -0.457 119.945 120.400 0.003 0.000 2.402 28 D HA 0.454 5.094 4.640 -0.000 0.000 0.252 28 D C 1.143 177.410 176.300 -0.055 0.000 1.294 28 D CA 0.361 54.349 54.000 -0.020 0.000 0.948 28 D CB 0.966 41.757 40.800 -0.015 0.000 1.202 28 D HN 0.526 nan 8.370 nan 0.000 0.561 29 S N 1.513 117.164 115.700 -0.082 0.000 2.442 29 S HA -0.199 4.271 4.470 -0.000 0.000 0.236 29 S C 1.779 176.205 174.600 -0.289 0.000 1.007 29 S CA 1.722 59.816 58.200 -0.176 0.000 0.965 29 S CB -0.560 62.536 63.200 -0.172 0.000 0.773 29 S HN 0.521 nan 8.310 nan 0.000 0.504 30 T N 0.084 114.527 114.554 -0.185 0.000 2.915 30 T HA 0.206 4.556 4.350 -0.000 0.000 0.269 30 T C 1.117 175.745 174.700 -0.121 0.000 1.071 30 T CA 0.313 62.312 62.100 -0.168 0.000 1.132 30 T CB -0.764 68.043 68.868 -0.102 0.000 0.878 30 T HN 0.452 nan 8.240 nan 0.000 0.479 34 P HA 0.024 nan 4.420 nan 0.000 0.223 34 P C 0.692 178.037 177.300 0.075 0.000 1.144 34 P CA 1.789 64.926 63.100 0.062 0.000 0.783 34 P CB 0.017 31.730 31.700 0.021 0.000 0.771 35 A N -2.156 120.713 122.820 0.082 0.000 2.119 35 A HA 0.059 4.379 4.320 -0.000 0.000 0.216 35 A C 0.587 178.028 177.584 -0.237 0.000 1.152 35 A CA 0.591 52.550 52.037 -0.130 0.000 0.708 35 A CB -0.726 18.097 19.000 -0.296 0.000 0.805 35 A HN 0.100 nan 8.150 nan 0.000 0.460 36 F N -0.679 119.357 119.950 0.143 0.000 2.495 36 F HA 0.470 4.997 4.527 -0.000 0.000 0.327 36 F C 0.838 176.711 175.800 0.122 0.000 1.103 36 F CA -0.689 57.404 58.000 0.156 0.000 0.949 36 F CB 1.714 40.864 39.000 0.250 0.000 1.142 36 F HN -0.055 nan 8.300 nan 0.000 0.457 37 S N 0.931 116.788 115.700 0.261 0.000 2.573 37 S HA 0.027 4.497 4.470 -0.000 0.000 0.277 37 S C 1.424 176.131 174.600 0.178 0.000 1.346 37 S CA 0.042 58.347 58.200 0.174 0.000 1.034 37 S CB 0.642 63.916 63.200 0.124 0.000 0.879 37 S HN 0.822 nan 8.310 nan 0.000 0.528 38 S N 3.172 118.946 115.700 0.124 0.000 2.419 38 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 38 S C 1.302 175.939 174.600 0.062 0.000 1.019 38 S CA 1.095 59.354 58.200 0.098 0.000 0.982 38 S CB -0.475 62.767 63.200 0.070 0.000 0.789 38 S HN 0.856 nan 8.310 nan 0.000 0.490 39 Q N 1.029 120.866 119.800 0.062 0.000 2.320 39 Q HA 0.473 4.813 4.340 -0.000 0.000 0.201 39 Q C 0.608 176.634 176.000 0.043 0.000 0.910 39 Q CA 0.063 55.891 55.803 0.042 0.000 0.946 39 Q CB 0.159 28.923 28.738 0.042 0.000 1.062 39 Q HN 0.712 nan 8.270 nan 0.000 0.503 40 A N 1.445 124.303 122.820 0.063 0.000 2.466 40 A HA 0.293 4.613 4.320 -0.000 0.000 0.238 40 A C 0.513 178.068 177.584 -0.048 0.000 1.074 40 A CA 0.118 52.197 52.037 0.070 0.000 0.774 40 A CB 0.255 19.379 19.000 0.206 0.000 1.015 40 A HN 0.253 nan 8.150 nan 0.000 0.498 41 T N -0.651 113.873 114.554 -0.049 0.000 2.924 41 T HA 0.664 5.014 4.350 -0.000 0.000 0.291 41 T C -0.419 174.129 174.700 -0.253 0.000 1.045 41 T CA -0.560 61.427 62.100 -0.188 0.000 1.015 41 T CB 1.217 70.045 68.868 -0.067 0.000 1.103 41 T HN 0.909 nan 8.240 nan 0.000 0.496 42 I N 1.569 121.839 120.570 -0.499 0.000 2.466 42 I HA 0.732 4.902 4.170 -0.000 0.000 0.289 42 I C -2.008 173.740 176.117 -0.616 0.000 1.026 42 I CA -1.251 59.813 61.300 -0.394 0.000 1.078 42 I CB 1.065 38.851 38.000 -0.356 0.000 1.249 42 I HN 0.684 nan 8.210 nan 0.000 0.429 43 F N 4.910 124.839 119.950 -0.034 0.000 2.588 43 F HA 0.862 5.389 4.527 0.000 0.000 0.310 43 F C 0.395 176.019 175.800 -0.293 0.000 1.082 43 F CA -0.435 57.512 58.000 -0.089 0.000 0.929 43 F CB 2.225 41.167 39.000 -0.097 0.000 1.254 43 F HN 0.511 nan 8.300 nan 0.000 0.455 44 G N 0.423 109.113 108.800 -0.183 0.000 2.870 44 G HA2 0.644 4.604 3.960 -0.000 0.000 0.299 44 G HA3 0.644 4.604 3.960 -0.000 0.000 0.299 44 G C -2.205 172.575 174.900 -0.200 0.000 1.324 44 G CA -0.753 43.984 45.100 -0.606 0.000 0.808 44 G HN 0.457 nan 8.290 nan 0.000 0.535 45 V N 1.709 121.514 119.914 -0.182 0.000 2.540 45 V HA 0.441 4.561 4.120 -0.000 0.000 0.302 45 V C -0.567 175.530 176.094 0.005 0.000 1.035 45 V CA -0.634 61.638 62.300 -0.048 0.000 0.873 45 V CB 1.477 33.282 31.823 -0.030 0.000 0.992 45 V HN 0.980 nan 8.190 nan 0.000 0.428 46 D N 3.458 123.878 120.400 0.033 0.000 2.451 46 D HA 0.120 4.760 4.640 -0.000 0.000 0.259 46 D C 1.204 177.534 176.300 0.049 0.000 1.201 46 D CA -0.418 53.615 54.000 0.056 0.000 1.028 46 D CB 1.197 42.032 40.800 0.059 0.000 1.095 46 D HN 0.165 nan 8.370 nan 0.000 0.539 47 V N -0.161 119.786 119.914 0.055 0.000 2.688 47 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 47 V C 0.588 176.705 176.094 0.038 0.000 1.084 47 V CA 1.980 64.309 62.300 0.049 0.000 1.103 47 V CB -0.592 31.262 31.823 0.052 0.000 0.688 47 V HN 0.450 nan 8.190 nan 0.000 0.480 48 D N 0.558 120.978 120.400 0.033 0.000 2.325 48 D HA 0.086 4.726 4.640 -0.000 0.000 0.225 48 D C 0.663 176.975 176.300 0.019 0.000 1.096 48 D CA 0.198 54.213 54.000 0.025 0.000 0.844 48 D CB -0.184 40.630 40.800 0.023 0.000 0.925 48 D HN 0.550 nan 8.370 nan 0.000 0.513 49 N N 0.735 119.448 118.700 0.021 0.000 2.782 49 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 49 N C -0.247 175.265 175.510 0.003 0.000 1.101 49 N CA 0.797 53.855 53.050 0.013 0.000 0.764 49 N CB -1.092 37.401 38.487 0.010 0.000 1.122 49 N HN 0.402 nan 8.380 nan 0.000 0.561 50 K N 0.497 120.902 120.400 0.008 0.000 2.110 50 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 50 K C 0.340 176.942 176.600 0.005 0.000 0.975 50 K CA -0.961 55.327 56.287 0.003 0.000 0.895 50 K CB 1.497 34.003 32.500 0.011 0.000 1.060 50 K HN -0.023 nan 8.250 nan 0.000 0.448 51 L N 1.597 122.814 121.223 -0.010 0.000 2.499 51 L HA 0.049 4.389 4.340 -0.000 0.000 0.273 51 L C -0.159 176.760 176.870 0.081 0.000 1.195 51 L CA 1.310 56.149 54.840 -0.001 0.000 0.882 51 L CB 0.613 42.620 42.059 -0.086 0.000 1.133 51 L HN 0.606 nan 8.230 nan 0.000 0.483 52 T N 4.042 118.685 114.554 0.150 0.000 2.928 52 T HA 0.798 5.148 4.350 -0.000 0.000 0.296 52 T C -0.284 174.544 174.700 0.213 0.000 1.000 52 T CA 0.209 62.405 62.100 0.159 0.000 0.989 52 T CB 0.739 69.666 68.868 0.099 0.000 1.005 52 T HN 1.179 nan 8.240 nan 0.000 0.442 53 G N 2.219 111.083 108.800 0.106 0.000 2.288 53 G HA2 0.545 4.505 3.960 -0.000 0.000 0.227 53 G HA3 0.545 4.505 3.960 -0.000 0.000 0.227 53 G C -0.036 174.646 174.900 -0.364 0.000 1.339 53 G CA 0.162 45.130 45.100 -0.221 0.000 1.057 53 G HN 1.825 nan 8.290 nan 0.000 0.470 54 G N -1.027 107.228 108.800 -0.909 0.000 2.347 54 G HA2 0.529 4.489 3.960 -0.000 0.000 0.224 54 G HA3 0.529 4.489 3.960 -0.000 0.000 0.224 54 G C -3.276 171.330 174.900 -0.490 0.000 1.318 54 G CA 0.370 45.150 45.100 -0.533 0.000 1.016 54 G HN 0.956 nan 8.290 nan 0.000 0.469 55 P HA 0.248 nan 4.420 nan 0.000 0.265 55 P C 0.991 178.074 177.300 -0.362 0.000 1.187 55 P CA -0.225 62.730 63.100 -0.242 0.000 0.766 55 P CB 0.613 32.218 31.700 -0.158 0.000 0.820 56 I N 2.883 123.205 120.570 -0.412 0.000 2.530 56 I HA -0.269 3.901 4.170 -0.000 0.000 0.257 56 I C 2.099 177.617 176.117 -0.999 0.000 1.179 56 I CA 1.612 62.484 61.300 -0.714 0.000 1.440 56 I CB -0.630 36.924 38.000 -0.744 0.000 1.087 56 I HN 0.348 nan 8.210 nan 0.000 0.440 57 Q N 0.665 120.101 119.800 -0.607 0.000 2.217 57 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 57 Q C 2.224 178.013 176.000 -0.352 0.000 0.988 57 Q CA 2.114 57.686 55.803 -0.386 0.000 0.878 57 Q CB -1.044 27.624 28.738 -0.118 0.000 0.909 57 Q HN 0.545 nan 8.270 nan 0.000 0.424 58 G N 0.298 108.884 108.800 -0.358 0.000 2.422 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 58 G C 1.300 176.000 174.900 -0.333 0.000 1.146 58 G CA 0.893 45.822 45.100 -0.284 0.000 0.769 58 G HN 0.435 nan 8.290 nan 0.000 0.547 59 L N -0.043 120.876 121.223 -0.506 0.000 2.017 59 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 59 L C 2.497 179.178 176.870 -0.315 0.000 1.073 59 L CA 1.584 56.127 54.840 -0.495 0.000 0.745 59 L CB -0.764 40.899 42.059 -0.659 0.000 0.894 59 L HN 0.168 nan 8.230 nan 0.000 0.432 60 F N 0.351 120.140 119.950 -0.269 0.000 2.161 60 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 60 F C 2.380 178.076 175.800 -0.174 0.000 1.089 60 F CA 1.088 58.964 58.000 -0.207 0.000 1.282 60 F CB -1.522 37.381 39.000 -0.162 0.000 1.010 60 F HN 0.207 nan 8.300 nan 0.000 0.485 61 D N 0.191 120.592 120.400 0.001 0.000 2.097 61 D HA -0.126 4.513 4.640 -0.000 0.000 0.195 61 D C 2.617 178.877 176.300 -0.066 0.000 0.989 61 D CA 1.135 55.117 54.000 -0.029 0.000 0.827 61 D CB -0.706 40.066 40.800 -0.047 0.000 0.966 61 D HN 0.104 nan 8.370 nan 0.000 0.456 62 V N 1.659 121.488 119.914 -0.141 0.000 2.295 62 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 62 V C 2.465 178.388 176.094 -0.285 0.000 1.049 62 V CA 0.998 63.184 62.300 -0.190 0.000 1.024 62 V CB -0.280 31.363 31.823 -0.300 0.000 0.648 62 V HN 0.180 nan 8.190 nan 0.000 0.447 63 I N 0.305 120.646 120.570 -0.382 0.000 2.208 63 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 63 I C 2.175 178.242 176.117 -0.083 0.000 1.097 63 I CA 1.843 62.930 61.300 -0.356 0.000 1.363 63 I CB -1.202 36.659 38.000 -0.231 0.000 1.051 63 I HN 0.374 nan 8.210 nan 0.000 0.413 64 D N 0.320 120.697 120.400 -0.038 0.000 2.249 64 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 64 D C 1.610 177.933 176.300 0.038 0.000 0.962 64 D CA 0.736 54.741 54.000 0.009 0.000 0.860 64 D CB -0.034 40.768 40.800 0.005 0.000 0.955 64 D HN 0.353 nan 8.370 nan 0.000 0.505 65 N N -0.663 118.060 118.700 0.038 0.000 2.273 65 N HA 0.043 4.782 4.740 -0.000 0.000 0.192 65 N C 1.409 176.982 175.510 0.105 0.000 1.132 65 N CA 0.142 53.228 53.050 0.059 0.000 0.887 65 N CB 1.529 40.038 38.487 0.036 0.000 1.048 65 N HN 0.039 nan 8.380 nan 0.000 0.490 66 V N -0.112 119.894 119.914 0.154 0.000 2.996 66 V HA 0.267 4.387 4.120 -0.000 0.000 0.235 66 V C 0.150 176.487 176.094 0.405 0.000 1.205 66 V CA 0.255 62.713 62.300 0.264 0.000 1.225 66 V CB 0.200 32.198 31.823 0.291 0.000 0.995 66 V HN -0.095 nan 8.190 nan 0.000 0.484 67 F N 1.648 121.641 119.950 0.071 0.000 2.406 67 F HA 0.481 5.008 4.527 -0.000 0.000 0.327 67 F C 0.662 176.484 175.800 0.037 0.000 1.153 67 F CA -1.065 56.945 58.000 0.017 0.000 1.218 67 F CB 0.130 39.117 39.000 -0.022 0.000 1.215 67 F HN 0.402 nan 8.300 nan 0.000 0.570 68 H N -1.190 117.991 119.070 0.184 0.000 2.797 68 H HA 0.608 5.163 4.556 -0.000 0.000 0.372 68 H C -3.040 172.338 175.328 0.083 0.000 1.168 68 H CA -3.109 52.999 56.048 0.099 0.000 1.163 68 H CB 0.526 30.311 29.762 0.040 0.000 1.778 68 H HN 0.171 nan 8.280 nan 0.000 0.551 69 P HA 0.067 nan 4.420 nan 0.000 0.264 69 P C -0.628 176.771 177.300 0.166 0.000 1.193 69 P CA 0.068 63.246 63.100 0.131 0.000 0.763 69 P CB 0.577 32.342 31.700 0.107 0.000 0.810 70 S N 5.394 121.130 115.700 0.060 0.000 2.150 70 S HA 0.225 4.695 4.470 -0.000 0.000 0.171 70 S C -1.433 173.189 174.600 0.036 0.000 1.620 70 S CA -0.948 57.278 58.200 0.042 0.000 1.190 70 S CB 0.693 63.859 63.200 -0.058 0.000 1.102 70 S HN 0.444 nan 8.310 nan 0.000 0.464 71 P HA -0.120 nan 4.420 nan 0.000 0.219 71 P C 0.832 178.144 177.300 0.020 0.000 1.146 71 P CA 1.075 64.192 63.100 0.028 0.000 0.808 71 P CB 0.324 32.040 31.700 0.027 0.000 0.779 72 E N -0.156 120.055 120.200 0.019 0.000 2.482 72 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 72 E C 0.990 177.595 176.600 0.009 0.000 1.047 72 E CA -0.038 56.369 56.400 0.011 0.000 0.869 72 E CB -0.414 29.289 29.700 0.006 0.000 0.836 72 E HN 0.194 nan 8.360 nan 0.000 0.520 73 A N 2.113 124.940 122.820 0.012 0.000 2.546 73 A HA 0.053 4.373 4.320 -0.000 0.000 0.243 73 A C 0.276 177.874 177.584 0.023 0.000 1.063 73 A CA 0.415 52.462 52.037 0.017 0.000 0.757 73 A CB 0.235 19.248 19.000 0.021 0.000 0.991 73 A HN -0.157 nan 8.150 nan 0.000 0.503 74 K N 1.406 121.824 120.400 0.030 0.000 2.463 74 K HA 0.604 4.924 4.320 -0.000 0.000 0.255 74 K C -0.680 175.950 176.600 0.050 0.000 0.942 74 K CA -0.183 56.123 56.287 0.032 0.000 0.814 74 K CB 2.113 34.627 32.500 0.023 0.000 1.122 74 K HN 0.777 nan 8.250 nan 0.000 0.425 75 A N 1.680 124.532 122.820 0.053 0.000 2.337 75 A HA 0.842 5.162 4.320 -0.000 0.000 0.329 75 A C -0.943 176.680 177.584 0.065 0.000 1.146 75 A CA -0.677 51.405 52.037 0.074 0.000 0.800 75 A CB 1.349 20.396 19.000 0.078 0.000 1.220 75 A HN 0.660 nan 8.150 nan 0.000 0.472 76 A N 2.287 125.153 122.820 0.076 0.000 2.332 76 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 76 A C -0.538 177.091 177.584 0.076 0.000 1.153 76 A CA -0.384 51.694 52.037 0.068 0.000 0.764 76 A CB 0.362 19.399 19.000 0.062 0.000 1.174 76 A HN 0.724 nan 8.150 nan 0.000 0.467 77 I N 3.603 124.211 120.570 0.063 0.000 2.293 77 I HA 0.098 4.267 4.170 -0.000 0.000 0.299 77 I C 1.562 177.729 176.117 0.083 0.000 1.153 77 I CA -0.105 61.225 61.300 0.051 0.000 1.302 77 I CB 0.841 38.834 38.000 -0.012 0.000 1.460 77 I HN 0.817 nan 8.210 nan 0.000 0.552 78 A N 6.614 129.488 122.820 0.090 0.000 1.972 78 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 78 A C 1.282 178.936 177.584 0.115 0.000 1.169 78 A CA 1.160 53.256 52.037 0.099 0.000 0.635 78 A CB 0.056 19.116 19.000 0.101 0.000 0.810 78 A HN 0.743 nan 8.150 nan 0.000 0.446 79 R N -1.236 119.340 120.500 0.127 0.000 2.561 79 R HA 0.587 4.927 4.340 -0.000 0.000 0.266 79 R C -2.368 174.006 176.300 0.123 0.000 1.091 79 R CA -0.585 55.599 56.100 0.140 0.000 0.927 79 R CB 0.901 31.289 30.300 0.147 0.000 1.240 79 R HN 0.174 nan 8.270 nan 0.000 0.449 80 I N 3.090 123.746 120.570 0.144 0.000 2.468 80 I HA 0.279 4.449 4.170 -0.000 0.000 0.285 80 I C -1.143 175.039 176.117 0.107 0.000 1.039 80 I CA -0.905 60.427 61.300 0.053 0.000 1.074 80 I CB 2.196 40.151 38.000 -0.074 0.000 1.228 80 I HN 0.516 nan 8.210 nan 0.000 0.436 81 D N 7.119 127.560 120.400 0.069 0.000 2.233 81 D HA 0.622 5.262 4.640 -0.000 0.000 0.240 81 D C -0.605 175.715 176.300 0.034 0.000 1.074 81 D CA 0.078 54.150 54.000 0.120 0.000 0.838 81 D CB 1.750 42.605 40.800 0.093 0.000 1.124 81 D HN 0.274 nan 8.370 nan 0.000 0.475 82 I N 2.031 122.637 120.570 0.060 0.000 2.466 82 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 82 I C -0.868 175.315 176.117 0.111 0.000 1.026 82 I CA -0.974 60.278 61.300 -0.079 0.000 1.078 82 I CB 2.125 39.849 38.000 -0.459 0.000 1.249 82 I HN -0.065 nan 8.210 nan 0.000 0.429 83 V N 5.523 125.517 119.914 0.133 0.000 2.445 83 V HA 0.633 4.753 4.120 -0.000 0.000 0.283 83 V C 0.765 176.953 176.094 0.157 0.000 1.014 83 V CA 0.001 62.389 62.300 0.147 0.000 0.852 83 V CB 0.681 32.574 31.823 0.116 0.000 1.021 83 V HN 1.141 nan 8.190 nan 0.000 0.435 84 G N 5.100 113.992 108.800 0.152 0.000 2.596 84 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.304 84 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.304 84 G C 1.097 176.089 174.900 0.154 0.000 1.189 84 G CA 1.190 46.363 45.100 0.123 0.000 0.986 84 G HN 1.407 nan 8.290 nan 0.000 0.548 85 T N -0.750 113.838 114.554 0.057 0.000 3.129 85 T HA 0.639 4.989 4.350 -0.000 0.000 0.251 85 T C 0.720 175.461 174.700 0.068 0.000 1.117 85 T CA 1.538 63.589 62.100 -0.082 0.000 1.034 85 T CB 0.073 68.871 68.868 -0.117 0.000 0.968 85 T HN 1.986 nan 8.240 nan 0.000 0.526 86 A N 0.423 123.407 122.820 0.273 0.000 2.374 86 A HA 0.940 5.260 4.320 -0.000 0.000 0.317 86 A C -0.359 177.417 177.584 0.321 0.000 1.094 86 A CA -0.665 51.556 52.037 0.306 0.000 0.765 86 A CB 1.589 20.681 19.000 0.153 0.000 1.268 86 A HN 0.856 nan 8.150 nan 0.000 0.438 87 A N 0.706 123.660 122.820 0.224 0.000 2.572 87 A HA 0.856 5.175 4.320 -0.000 0.000 0.295 87 A C -0.427 177.168 177.584 0.019 0.000 1.072 87 A CA 0.111 52.142 52.037 -0.009 0.000 0.691 87 A CB 1.357 20.110 19.000 -0.412 0.000 1.291 87 A HN 2.228 nan 8.150 nan 0.000 0.404 88 S N 0.379 116.083 115.700 0.008 0.000 2.557 88 S HA 0.858 5.328 4.470 -0.000 0.000 0.291 88 S C -0.447 174.199 174.600 0.077 0.000 1.116 88 S CA 0.033 58.273 58.200 0.066 0.000 0.992 88 S CB 1.523 64.768 63.200 0.075 0.000 1.028 88 S HN 2.235 nan 8.310 nan 0.000 0.484 89 A N 2.660 125.566 122.820 0.145 0.000 2.380 89 A HA 0.890 5.210 4.320 -0.000 0.000 0.315 89 A C -0.368 177.412 177.584 0.327 0.000 1.101 89 A CA -1.048 51.075 52.037 0.143 0.000 0.771 89 A CB 1.533 20.515 19.000 -0.030 0.000 1.287 89 A HN 0.978 nan 8.150 nan 0.000 0.436 90 R N 1.603 122.259 120.500 0.260 0.000 2.534 90 R HA 0.731 5.071 4.340 -0.000 0.000 0.301 90 R C -1.835 174.549 176.300 0.141 0.000 0.961 90 R CA -0.445 55.783 56.100 0.213 0.000 0.871 90 R CB 0.920 31.355 30.300 0.225 0.000 1.170 90 R HN 0.675 nan 8.270 nan 0.000 0.446 91 I N 3.295 123.958 120.570 0.154 0.000 2.466 91 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 91 I C -1.137 175.075 176.117 0.158 0.000 1.026 91 I CA -0.953 60.454 61.300 0.178 0.000 1.078 91 I CB 2.374 40.547 38.000 0.288 0.000 1.249 91 I HN 0.596 nan 8.210 nan 0.000 0.429 92 D N 4.055 124.536 120.400 0.134 0.000 2.217 92 D HA 0.504 5.144 4.640 -0.000 0.000 0.243 92 D C -0.797 175.596 176.300 0.155 0.000 1.054 92 D CA -0.046 54.038 54.000 0.141 0.000 0.838 92 D CB 1.918 42.769 40.800 0.086 0.000 1.162 92 D HN 0.352 nan 8.370 nan 0.000 0.472 93 T N 1.822 116.499 114.554 0.204 0.000 2.841 93 T HA 0.397 4.747 4.350 -0.000 0.000 0.285 93 T C -0.969 173.810 174.700 0.131 0.000 0.991 93 T CA -0.873 61.340 62.100 0.187 0.000 0.966 93 T CB 1.288 70.318 68.868 0.270 0.000 0.962 93 T HN 0.144 nan 8.240 nan 0.000 0.438 94 D N 2.164 122.604 120.400 0.067 0.000 2.163 94 D HA 0.342 4.982 4.640 -0.000 0.000 0.248 94 D C -0.076 176.231 176.300 0.011 0.000 1.035 94 D CA -0.165 53.844 54.000 0.016 0.000 0.872 94 D CB 1.031 41.828 40.800 -0.004 0.000 1.183 94 D HN 0.533 nan 8.370 nan 0.000 0.445 95 D N 1.123 121.508 120.400 -0.025 0.000 2.699 95 D HA -0.217 4.423 4.640 -0.000 0.000 0.239 95 D C -0.212 176.063 176.300 -0.041 0.000 1.136 95 D CA 0.465 54.437 54.000 -0.045 0.000 0.668 95 D CB -1.050 39.731 40.800 -0.032 0.000 1.060 95 D HN 0.390 nan 8.370 nan 0.000 0.429 96 I N 0.024 120.577 120.570 -0.029 0.000 2.330 96 I HA 0.103 4.273 4.170 -0.000 0.000 0.286 96 I C 0.169 176.144 176.117 -0.236 0.000 1.025 96 I CA -0.117 61.158 61.300 -0.040 0.000 1.197 96 I CB 0.568 38.655 38.000 0.145 0.000 1.358 96 I HN 0.073 nan 8.210 nan 0.000 0.467 97 S N 5.242 120.672 115.700 -0.450 0.000 3.549 97 S HA -0.215 4.255 4.470 -0.000 0.000 0.366 97 S C 1.114 175.401 174.600 -0.522 0.000 1.012 97 S CA 0.996 58.765 58.200 -0.719 0.000 1.141 97 S CB -1.541 60.968 63.200 -1.153 0.000 0.910 97 S HN 1.448 nan 8.310 nan 0.000 0.471 98 G N -1.431 107.142 108.800 -0.379 0.000 2.159 98 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 98 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 98 G C -0.115 174.409 174.900 -0.627 0.000 0.977 98 G CA 0.294 45.109 45.100 -0.475 0.000 0.652 98 G HN 0.633 nan 8.290 nan 0.000 0.531 99 F N -0.506 119.258 119.950 -0.309 0.000 2.556 99 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 99 F C 0.602 176.133 175.800 -0.448 0.000 1.059 99 F CA -1.209 56.507 58.000 -0.473 0.000 0.953 99 F CB 1.742 40.264 39.000 -0.795 0.000 1.227 99 F HN 0.071 nan 8.300 nan 0.000 0.478 100 R N 1.650 121.977 120.500 -0.288 0.000 2.476 100 R HA 0.648 4.987 4.340 -0.000 0.000 0.305 100 R C -2.131 174.052 176.300 -0.194 0.000 0.965 100 R CA -0.294 55.705 56.100 -0.168 0.000 0.867 100 R CB 0.696 30.954 30.300 -0.070 0.000 1.176 100 R HN 0.513 nan 8.270 nan 0.000 0.447 101 F N 0.886 120.989 119.950 0.255 0.000 2.577 101 F HA 0.486 5.013 4.527 -0.000 0.000 0.318 101 F C 0.027 176.007 175.800 0.300 0.000 1.065 101 F CA -0.708 57.460 58.000 0.279 0.000 0.929 101 F CB 2.773 41.870 39.000 0.162 0.000 1.237 101 F HN 0.277 nan 8.300 nan 0.000 0.468 102 T N 1.560 116.410 114.554 0.494 0.000 2.792 102 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 102 T C -1.353 173.356 174.700 0.015 0.000 0.990 102 T CA -0.723 61.501 62.100 0.207 0.000 0.960 102 T CB 0.974 69.942 68.868 0.168 0.000 0.939 102 T HN 0.286 nan 8.240 nan 0.000 0.439 103 D N 1.905 122.240 120.400 -0.109 0.000 2.362 103 D HA 0.518 5.158 4.640 -0.000 0.000 0.247 103 D C -0.863 175.191 176.300 -0.409 0.000 1.050 103 D CA -0.321 53.558 54.000 -0.202 0.000 0.839 103 D CB 1.429 42.196 40.800 -0.055 0.000 1.283 103 D HN 0.288 nan 8.370 nan 0.000 0.477 104 F N 1.225 121.089 119.950 -0.143 0.000 2.482 104 F HA 0.495 5.022 4.527 -0.000 0.000 0.331 104 F C -0.288 175.335 175.800 -0.295 0.000 1.115 104 F CA -0.806 57.153 58.000 -0.069 0.000 0.955 104 F CB 1.127 40.115 39.000 -0.019 0.000 1.136 104 F HN 0.103 nan 8.300 nan 0.000 0.452 105 F N 1.800 121.846 119.950 0.159 0.000 2.520 105 F HA 0.451 4.978 4.527 -0.000 0.000 0.322 105 F C -0.067 175.762 175.800 0.048 0.000 1.103 105 F CA -0.989 57.038 58.000 0.045 0.000 0.926 105 F CB 1.472 40.428 39.000 -0.074 0.000 1.154 105 F HN 0.288 nan 8.300 nan 0.000 0.453 106 N N 3.316 122.139 118.700 0.205 0.000 2.419 106 N HA 0.632 5.372 4.740 -0.000 0.000 0.277 106 N C -1.293 174.310 175.510 0.155 0.000 1.006 106 N CA -0.394 52.746 53.050 0.149 0.000 0.923 106 N CB 1.636 40.188 38.487 0.109 0.000 1.140 106 N HN 0.391 nan 8.380 nan 0.000 0.488 107 L N 1.789 123.101 121.223 0.149 0.000 2.354 107 L HA 0.627 4.967 4.340 -0.000 0.000 0.269 107 L C -0.398 176.662 176.870 0.317 0.000 1.005 107 L CA -0.541 54.419 54.840 0.199 0.000 0.819 107 L CB 1.814 43.966 42.059 0.155 0.000 1.311 107 L HN 0.224 nan 8.230 nan 0.000 0.423 108 L N 1.551 122.942 121.223 0.279 0.000 2.354 108 L HA 0.539 4.879 4.340 -0.000 0.000 0.269 108 L C -0.210 176.591 176.870 -0.116 0.000 1.005 108 L CA -0.743 54.179 54.840 0.136 0.000 0.819 108 L CB 2.133 44.215 42.059 0.039 0.000 1.311 108 L HN 0.521 nan 8.230 nan 0.000 0.423 109 K N 2.405 122.412 120.400 -0.655 0.000 2.231 109 K HA 0.409 4.729 4.320 -0.000 0.000 0.275 109 K C -1.318 174.994 176.600 -0.480 0.000 1.105 109 K CA -0.328 55.334 56.287 -1.041 0.000 0.931 109 K CB 0.634 32.098 32.500 -1.726 0.000 1.296 109 K HN 0.332 nan 8.250 nan 0.000 0.446 110 V N 4.550 124.283 119.914 -0.302 0.000 2.370 110 V HA 0.100 4.220 4.120 -0.000 0.000 0.283 110 V C 0.089 176.094 176.094 -0.149 0.000 1.023 110 V CA -0.539 61.660 62.300 -0.168 0.000 0.857 110 V CB 1.043 32.813 31.823 -0.088 0.000 0.985 110 V HN 0.926 nan 8.190 nan 0.000 0.443 111 E N 3.792 123.916 120.200 -0.126 0.000 2.328 111 E HA -0.285 4.065 4.350 -0.000 0.000 0.233 111 E C 1.226 177.761 176.600 -0.110 0.000 1.219 111 E CA 0.589 56.931 56.400 -0.096 0.000 0.717 111 E CB -1.233 28.429 29.700 -0.063 0.000 1.210 111 E HN 1.443 nan 8.360 nan 0.000 0.381 112 G N -0.575 108.128 108.800 -0.162 0.000 2.179 112 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 112 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 112 G C -0.002 174.785 174.900 -0.188 0.000 0.977 112 G CA 0.661 45.661 45.100 -0.168 0.000 0.641 112 G HN 0.111 nan 8.290 nan 0.000 0.533 113 K N -0.582 119.693 120.400 -0.208 0.000 2.443 113 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 113 K C -0.524 175.966 176.600 -0.183 0.000 0.933 113 K CA -0.975 55.228 56.287 -0.140 0.000 0.792 113 K CB 1.228 33.699 32.500 -0.048 0.000 1.185 113 K HN 0.188 nan 8.250 nan 0.000 0.425 114 W N 1.247 122.514 121.300 -0.055 0.000 2.216 114 W HA 0.209 4.869 4.660 -0.000 0.000 0.326 114 W C 0.985 177.456 176.519 -0.081 0.000 1.319 114 W CA 0.554 57.855 57.345 -0.072 0.000 1.213 114 W CB 0.900 30.300 29.460 -0.100 0.000 1.171 114 W HN 0.327 nan 8.180 nan 0.000 0.557 115 T N 2.073 116.731 114.554 0.174 0.000 2.956 115 T HA 0.447 4.797 4.350 -0.000 0.000 0.312 115 T C -1.278 173.457 174.700 0.059 0.000 1.151 115 T CA -0.730 61.409 62.100 0.066 0.000 1.024 115 T CB 0.791 69.688 68.868 0.048 0.000 1.140 115 T HN 0.079 nan 8.240 nan 0.000 0.473 116 V N 5.571 125.458 119.914 -0.045 0.000 2.488 116 V HA 0.252 4.372 4.120 -0.000 0.000 0.277 116 V C 1.549 177.730 176.094 0.146 0.000 1.046 116 V CA 0.113 62.413 62.300 -0.001 0.000 0.986 116 V CB 1.097 32.769 31.823 -0.252 0.000 0.989 116 V HN 0.838 nan 8.190 nan 0.000 0.475 117 V N 1.391 121.397 119.914 0.154 0.000 3.621 117 V HA 0.414 4.534 4.120 -0.000 0.000 0.263 117 V C 0.610 176.792 176.094 0.146 0.000 1.272 117 V CA 0.675 63.064 62.300 0.147 0.000 1.080 117 V CB 0.709 32.596 31.823 0.107 0.000 0.816 117 V HN 0.734 nan 8.190 nan 0.000 0.451 118 S N 0.468 116.261 115.700 0.156 0.000 2.566 118 S HA 0.525 4.995 4.470 -0.000 0.000 0.273 118 S C -1.175 173.462 174.600 0.062 0.000 1.157 118 S CA -0.668 57.600 58.200 0.113 0.000 0.938 118 S CB 1.886 65.145 63.200 0.098 0.000 1.087 118 S HN 0.559 nan 8.310 nan 0.000 0.474 119 K N 5.145 125.526 120.400 -0.031 0.000 2.292 119 K HA 0.697 5.017 4.320 -0.000 0.000 0.257 119 K C -0.662 175.853 176.600 -0.141 0.000 0.940 119 K CA -0.842 55.265 56.287 -0.300 0.000 0.811 119 K CB 0.950 33.229 32.500 -0.368 0.000 1.120 119 K HN 0.778 nan 8.250 nan 0.000 0.428 120 I N 0.827 121.319 120.570 -0.130 0.000 2.957 120 I HA 0.688 4.858 4.170 -0.000 0.000 0.310 120 I C -1.408 174.726 176.117 0.028 0.000 1.063 120 I CA -1.116 60.180 61.300 -0.006 0.000 1.033 120 I CB 1.779 39.806 38.000 0.044 0.000 1.230 120 I HN 0.700 nan 8.210 nan 0.000 0.447 121 Y N 0.306 120.593 120.300 -0.022 0.000 2.597 121 Y HA 0.690 5.240 4.550 -0.000 0.000 0.340 121 Y C -1.481 174.492 175.900 0.123 0.000 1.097 121 Y CA -1.251 56.844 58.100 -0.008 0.000 1.037 121 Y CB 0.818 39.208 38.460 -0.116 0.000 1.305 121 Y HN 0.823 nan 8.280 nan 0.000 0.463 122 H N 0.275 119.440 119.070 0.159 0.000 2.529 122 H HA 0.621 5.177 4.556 -0.000 0.000 0.348 122 H C -1.276 174.209 175.328 0.263 0.000 1.079 122 H CA -0.537 55.562 56.048 0.086 0.000 1.198 122 H CB 1.898 31.616 29.762 -0.072 0.000 1.521 122 H HN 0.849 nan 8.280 nan 0.000 0.514 123 T N 5.777 120.170 114.554 -0.268 0.000 2.743 123 T HA 0.160 4.510 4.350 -0.000 0.000 0.293 123 T C -0.147 174.184 174.700 -0.614 0.000 0.945 123 T CA -0.577 61.395 62.100 -0.213 0.000 1.030 123 T CB -0.111 68.775 68.868 0.030 0.000 0.912 123 T HN 0.525 nan 8.240 nan 0.000 0.483 124 H N 3.946 122.873 119.070 -0.238 0.000 2.562 124 H HA 0.236 4.792 4.556 -0.000 0.000 0.352 124 H C -1.705 173.588 175.328 -0.057 0.000 1.125 124 H CA -1.527 54.476 56.048 -0.074 0.000 1.379 124 H CB 0.735 30.514 29.762 0.028 0.000 1.464 124 H HN 0.454 nan 8.280 nan 0.000 0.563 125 P HA 0.099 nan 4.420 nan 0.000 0.272 125 P C 0.244 177.567 177.300 0.039 0.000 1.254 125 P CA 0.109 63.246 63.100 0.062 0.000 0.795 125 P CB 0.218 31.963 31.700 0.075 0.000 1.022 126 S N 0.000 115.707 115.700 0.012 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 126 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 126 S CB 0.000 63.200 63.200 0.001 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517