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 1df8_1_A DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYEA AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 3.969 3.960 0.014 0.000 0.244 16 G C 0.000 174.787 174.900 -0.188 0.000 0.946 16 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 17 I N 2.227 122.516 120.570 -0.469 0.000 2.500 17 I HA 0.062 4.241 4.170 0.014 0.000 0.252 17 I C 1.050 177.134 176.117 -0.055 0.000 1.142 17 I CA 0.880 61.961 61.300 -0.365 0.000 1.451 17 I CB -0.169 37.425 38.000 -0.677 0.000 1.093 17 I HN 0.066 nan 8.210 nan 0.000 0.430 18 T N 1.757 116.209 114.554 -0.171 0.000 2.908 18 T HA 0.399 4.758 4.350 0.014 0.000 0.301 18 T C 0.308 174.965 174.700 -0.072 0.000 1.019 18 T CA 0.801 62.816 62.100 -0.142 0.000 1.152 18 T CB 0.625 69.403 68.868 -0.150 0.000 0.966 18 T HN 0.662 nan 8.240 nan 0.000 0.540 19 G N 2.501 111.244 108.800 -0.096 0.000 2.339 19 G HA2 0.267 4.236 3.960 0.014 0.000 0.275 19 G HA3 0.267 4.236 3.960 0.014 0.000 0.275 19 G C -0.938 173.850 174.900 -0.187 0.000 1.323 19 G CA -0.921 44.078 45.100 -0.168 0.000 0.927 19 G HN 0.680 nan 8.290 nan 0.000 0.486 20 T N 0.569 114.955 114.554 -0.280 0.000 2.824 20 T HA 0.643 5.002 4.350 0.014 0.000 0.280 20 T C -1.222 173.305 174.700 -0.288 0.000 0.995 20 T CA 0.194 62.186 62.100 -0.180 0.000 1.009 20 T CB 0.924 69.719 68.868 -0.123 0.000 0.955 20 T HN 0.476 nan 8.240 nan 0.000 0.452 21 W N 2.524 123.814 121.300 -0.016 0.000 2.936 21 W HA 0.598 5.263 4.660 0.008 0.000 0.338 21 W C -0.833 175.892 176.519 0.343 0.000 1.121 21 W CA -1.238 56.214 57.345 0.178 0.000 1.209 21 W CB 0.949 30.549 29.460 0.234 0.000 1.420 21 W HN 0.727 nan 8.180 nan 0.000 0.516 22 Y N 1.241 121.806 120.300 0.443 0.000 2.524 22 Y HA 0.741 5.301 4.550 0.016 0.000 0.344 22 Y C -0.230 175.864 175.900 0.323 0.000 1.012 22 Y CA -1.302 56.994 58.100 0.326 0.000 1.068 22 Y CB 1.117 39.673 38.460 0.159 0.000 1.249 22 Y HN 0.500 nan 8.280 nan 0.000 0.468 23 N N 0.930 119.810 118.700 0.300 0.000 2.741 23 N HA 0.128 4.877 4.740 0.014 0.000 0.310 23 N C 0.631 176.223 175.510 0.138 0.000 1.295 23 N CA -0.600 52.389 53.050 -0.103 0.000 0.893 23 N CB 0.422 38.565 38.487 -0.574 0.000 1.247 23 N HN 0.823 nan 8.380 nan 0.000 0.596 24 Q N -0.338 119.478 119.800 0.026 0.000 2.437 24 Q HA 0.004 4.353 4.340 0.014 0.000 0.210 24 Q C 0.894 176.959 176.000 0.108 0.000 0.972 24 Q CA 1.273 57.134 55.803 0.097 0.000 0.903 24 Q CB -0.527 28.240 28.738 0.048 0.000 0.967 24 Q HN 0.744 nan 8.270 nan 0.000 0.486 25 L N -0.331 120.953 121.223 0.101 0.000 2.529 25 L HA 0.256 4.605 4.340 0.014 0.000 0.223 25 L C 1.156 178.091 176.870 0.108 0.000 1.113 25 L CA 0.505 55.402 54.840 0.096 0.000 0.861 25 L CB 0.061 42.178 42.059 0.097 0.000 1.012 25 L HN 0.453 nan 8.230 nan 0.000 0.461 26 G N -0.626 108.263 108.800 0.149 0.000 2.141 26 G HA2 -0.244 3.725 3.960 0.014 0.000 0.231 26 G HA3 -0.244 3.725 3.960 0.014 0.000 0.231 26 G C 0.260 175.240 174.900 0.134 0.000 0.984 26 G CA 0.153 45.329 45.100 0.127 0.000 0.660 26 G HN 0.255 nan 8.290 nan 0.000 0.525 27 S N 0.384 116.186 115.700 0.171 0.000 2.592 27 S HA 0.606 5.085 4.470 0.014 0.000 0.271 27 S C 0.445 175.112 174.600 0.112 0.000 1.326 27 S CA 0.427 58.714 58.200 0.144 0.000 1.024 27 S CB 1.362 64.710 63.200 0.246 0.000 0.921 27 S HN 0.417 nan 8.310 nan 0.000 0.527 28 T N 3.185 117.721 114.554 -0.029 0.000 2.779 28 T HA 0.470 4.829 4.350 0.014 0.000 0.280 28 T C -1.082 173.512 174.700 -0.176 0.000 0.987 28 T CA -0.288 61.810 62.100 -0.003 0.000 0.966 28 T CB 0.331 69.205 68.868 0.010 0.000 0.933 28 T HN 0.423 nan 8.240 nan 0.000 0.442 29 F N 4.929 124.746 119.950 -0.222 0.000 2.460 29 F HA 0.657 5.192 4.527 0.012 0.000 0.341 29 F C -1.323 174.395 175.800 -0.137 0.000 1.130 29 F CA -1.913 55.883 58.000 -0.339 0.000 0.962 29 F CB 0.495 39.201 39.000 -0.491 0.000 1.171 29 F HN 0.434 nan 8.300 nan 0.000 0.436 30 I N 7.662 128.041 120.570 -0.319 0.000 2.382 30 I HA 0.515 4.694 4.170 0.014 0.000 0.286 30 I C -1.053 174.751 176.117 -0.522 0.000 1.002 30 I CA -1.026 60.066 61.300 -0.348 0.000 1.135 30 I CB 1.667 39.568 38.000 -0.165 0.000 1.288 30 I HN 0.430 nan 8.210 nan 0.000 0.448 31 V N 5.329 124.873 119.914 -0.617 0.000 2.925 31 V HA 0.605 4.734 4.120 0.014 0.000 0.311 31 V C -0.636 175.239 176.094 -0.366 0.000 1.104 31 V CA -0.014 61.911 62.300 -0.626 0.000 0.954 31 V CB 2.782 33.926 31.823 -1.132 0.000 1.022 31 V HN 0.754 nan 8.190 nan 0.000 0.427 32 T N 5.149 119.537 114.554 -0.277 0.000 2.812 32 T HA 0.709 5.068 4.350 0.014 0.000 0.282 32 T C -0.349 174.233 174.700 -0.197 0.000 0.990 32 T CA 0.039 62.019 62.100 -0.200 0.000 0.960 32 T CB 1.411 70.202 68.868 -0.130 0.000 0.948 32 T HN 1.114 nan 8.240 nan 0.000 0.438 33 A N 2.830 125.507 122.820 -0.237 0.000 2.260 33 A HA 0.726 5.055 4.320 0.014 0.000 0.312 33 A C 0.790 178.352 177.584 -0.036 0.000 1.321 33 A CA -0.599 51.271 52.037 -0.278 0.000 0.928 33 A CB 0.088 18.658 19.000 -0.718 0.000 1.158 33 A HN 0.933 nan 8.150 nan 0.000 0.542 34 G N 0.509 109.376 108.800 0.111 0.000 2.507 34 G HA2 0.476 4.445 3.960 0.014 0.000 0.271 34 G HA3 0.476 4.445 3.960 0.014 0.000 0.271 34 G C 1.022 176.025 174.900 0.171 0.000 1.189 34 G CA 0.082 45.248 45.100 0.111 0.000 0.859 34 G HN 1.260 nan 8.290 nan 0.000 0.542 35 A N 0.493 123.366 122.820 0.090 0.000 2.125 35 A HA -0.038 4.290 4.320 0.014 0.000 0.219 35 A C 1.795 179.391 177.584 0.020 0.000 1.156 35 A CA 1.907 53.984 52.037 0.066 0.000 0.671 35 A CB -0.168 18.852 19.000 0.033 0.000 0.794 35 A HN 0.651 nan 8.150 nan 0.000 0.459 36 D N -2.194 118.216 120.400 0.016 0.000 2.328 36 D HA 0.255 4.904 4.640 0.014 0.000 0.226 36 D C 1.124 177.380 176.300 -0.074 0.000 1.066 36 D CA 0.835 54.821 54.000 -0.023 0.000 0.861 36 D CB -0.528 40.269 40.800 -0.004 0.000 0.912 36 D HN 0.722 nan 8.370 nan 0.000 0.521 37 G N -0.335 108.390 108.800 -0.124 0.000 2.175 37 G HA2 -0.148 3.821 3.960 0.014 0.000 0.244 37 G HA3 -0.148 3.821 3.960 0.014 0.000 0.244 37 G C 0.475 175.395 174.900 0.033 0.000 0.982 37 G CA 0.090 44.980 45.100 -0.349 0.000 0.641 37 G HN 0.805 nan 8.290 nan 0.000 0.527 38 A N 0.144 123.054 122.820 0.149 0.000 2.388 38 A HA 0.733 5.062 4.320 0.014 0.000 0.257 38 A C 0.341 178.049 177.584 0.207 0.000 1.095 38 A CA 0.119 52.250 52.037 0.156 0.000 0.791 38 A CB 0.421 19.471 19.000 0.083 0.000 1.029 38 A HN 0.873 nan 8.150 nan 0.000 0.489 39 L N 2.108 123.415 121.223 0.141 0.000 2.341 39 L HA 0.586 4.935 4.340 0.014 0.000 0.278 39 L C -0.297 176.576 176.870 0.006 0.000 1.005 39 L CA -0.305 54.557 54.840 0.036 0.000 0.818 39 L CB 2.159 44.247 42.059 0.049 0.000 1.259 39 L HN 0.752 nan 8.230 nan 0.000 0.418 40 T N 1.228 115.744 114.554 -0.063 0.000 2.909 40 T HA 0.852 5.210 4.350 0.014 0.000 0.299 40 T C -0.059 174.571 174.700 -0.116 0.000 1.073 40 T CA -0.497 61.571 62.100 -0.054 0.000 0.999 40 T CB 2.413 71.261 68.868 -0.033 0.000 1.098 40 T HN 0.945 nan 8.240 nan 0.000 0.477 41 G N 1.107 109.857 108.800 -0.084 0.000 2.399 41 G HA2 0.553 4.522 3.960 0.014 0.000 0.256 41 G HA3 0.553 4.522 3.960 0.014 0.000 0.256 41 G C -1.164 173.716 174.900 -0.034 0.000 1.236 41 G CA -0.046 44.987 45.100 -0.111 0.000 0.914 41 G HN 1.097 nan 8.290 nan 0.000 0.482 42 T N -2.723 111.817 114.554 -0.022 0.000 2.909 42 T HA 0.689 5.048 4.350 0.014 0.000 0.299 42 T C -1.743 173.055 174.700 0.162 0.000 1.073 42 T CA -0.605 61.542 62.100 0.078 0.000 0.999 42 T CB 2.477 71.379 68.868 0.058 0.000 1.098 42 T HN 1.099 nan 8.240 nan 0.000 0.477 43 Y N 0.545 120.931 120.300 0.144 0.000 2.391 43 Y HA 0.602 5.160 4.550 0.013 0.000 0.341 43 Y C -0.400 175.715 175.900 0.359 0.000 0.965 43 Y CA -0.869 57.365 58.100 0.223 0.000 1.067 43 Y CB 2.024 40.577 38.460 0.154 0.000 1.199 43 Y HN 0.948 nan 8.280 nan 0.000 0.450 44 E N 4.144 124.490 120.200 0.243 0.000 2.185 44 E HA 0.699 5.058 4.350 0.014 0.000 0.261 44 E C -1.450 175.370 176.600 0.367 0.000 0.879 44 E CA -0.804 55.816 56.400 0.366 0.000 0.756 44 E CB 0.936 30.745 29.700 0.181 0.000 1.152 44 E HN 0.748 nan 8.360 nan 0.000 0.416 45 A N 3.183 126.345 122.820 0.569 0.000 2.309 45 A HA 0.593 4.921 4.320 0.014 0.000 0.298 45 A C 0.676 178.389 177.584 0.215 0.000 1.165 45 A CA 0.122 52.424 52.037 0.443 0.000 0.821 45 A CB 1.195 20.353 19.000 0.264 0.000 1.102 45 A HN 0.775 nan 8.150 nan 0.000 0.500 46 A N 2.027 124.943 122.820 0.159 0.000 2.218 46 A HA 0.427 4.756 4.320 0.014 0.000 0.209 46 A C 0.824 178.435 177.584 0.045 0.000 1.168 46 A CA 1.174 53.267 52.037 0.093 0.000 0.804 46 A CB -0.655 18.398 19.000 0.088 0.000 0.834 46 A HN 1.930 nan 8.150 nan 0.000 0.482 47 V N -5.757 114.163 119.914 0.010 0.000 3.159 47 V HA 0.889 5.017 4.120 0.014 0.000 0.308 47 V C 0.257 176.265 176.094 -0.143 0.000 1.190 47 V CA -0.327 61.945 62.300 -0.047 0.000 1.037 47 V CB 0.853 32.652 31.823 -0.040 0.000 1.060 47 V HN 1.883 nan 8.190 nan 0.000 0.437 48 G N 2.022 110.730 108.800 -0.154 0.000 2.615 48 G HA2 -0.197 3.772 3.960 0.014 0.000 0.218 48 G HA3 -0.197 3.772 3.960 0.014 0.000 0.218 48 G C -0.297 174.478 174.900 -0.208 0.000 1.339 48 G CA 0.242 45.205 45.100 -0.229 0.000 0.884 48 G HN 1.779 nan 8.290 nan 0.000 0.559 49 N N 1.578 120.119 118.700 -0.265 0.000 3.124 49 N HA 0.596 5.344 4.740 0.014 0.000 0.284 49 N C 0.058 175.479 175.510 -0.149 0.000 1.209 49 N CA 0.994 53.944 53.050 -0.167 0.000 1.149 49 N CB -0.465 37.936 38.487 -0.143 0.000 1.434 49 N HN 1.498 nan 8.380 nan 0.000 0.529 50 A N 1.698 124.484 122.820 -0.057 0.000 2.574 50 A HA 0.650 4.979 4.320 0.014 0.000 0.297 50 A C -1.276 176.451 177.584 0.237 0.000 1.062 50 A CA -0.824 51.289 52.037 0.127 0.000 0.686 50 A CB 1.238 20.183 19.000 -0.092 0.000 1.285 50 A HN 0.513 nan 8.150 nan 0.000 0.403 51 E N 1.088 121.514 120.200 0.376 0.000 2.335 51 E HA 0.642 5.001 4.350 0.014 0.000 0.280 51 E C -0.249 176.485 176.600 0.223 0.000 0.918 51 E CA -0.016 56.533 56.400 0.247 0.000 0.765 51 E CB 1.566 31.348 29.700 0.138 0.000 1.218 51 E HN 1.949 nan 8.360 nan 0.000 0.425 52 S N 1.048 116.832 115.700 0.139 0.000 3.683 52 S HA -0.190 4.289 4.470 0.014 0.000 0.636 52 S C -0.608 174.053 174.600 0.102 0.000 2.235 52 S CA 0.429 58.663 58.200 0.056 0.000 2.445 52 S CB -0.277 62.912 63.200 -0.019 0.000 0.330 52 S HN 0.731 nan 8.310 nan 0.000 1.763 53 R N 0.343 120.855 120.500 0.021 0.000 2.349 53 R HA 0.555 4.903 4.340 0.014 0.000 0.299 53 R C -1.189 175.035 176.300 -0.127 0.000 1.027 53 R CA -0.176 55.967 56.100 0.072 0.000 0.958 53 R CB 0.661 30.998 30.300 0.063 0.000 1.047 53 R HN 0.451 nan 8.270 nan 0.000 0.468 54 Y N 0.532 120.937 120.300 0.175 0.000 2.429 54 Y HA 0.245 4.804 4.550 0.014 0.000 0.342 54 Y C 0.286 176.211 175.900 0.041 0.000 1.004 54 Y CA -1.004 57.149 58.100 0.088 0.000 1.075 54 Y CB 1.444 39.905 38.460 0.001 0.000 1.214 54 Y HN 0.201 nan 8.280 nan 0.000 0.455 55 V N 4.810 124.802 119.914 0.130 0.000 2.763 55 V HA 0.080 4.209 4.120 0.014 0.000 0.306 55 V C -0.104 176.034 176.094 0.073 0.000 1.059 55 V CA 0.027 62.373 62.300 0.077 0.000 1.138 55 V CB 0.109 31.957 31.823 0.042 0.000 0.940 55 V HN 0.591 nan 8.190 nan 0.000 0.489 56 L N 3.118 124.386 121.223 0.074 0.000 2.370 56 L HA 1.035 5.384 4.340 0.014 0.000 0.266 56 L C -0.251 176.669 176.870 0.084 0.000 1.002 56 L CA -0.278 54.622 54.840 0.099 0.000 0.818 56 L CB 2.401 44.542 42.059 0.136 0.000 1.325 56 L HN 0.681 nan 8.230 nan 0.000 0.418 57 T N -0.750 113.879 114.554 0.125 0.000 2.909 57 T HA 0.978 5.337 4.350 0.014 0.000 0.299 57 T C -0.184 174.628 174.700 0.186 0.000 1.073 57 T CA -0.138 62.029 62.100 0.112 0.000 0.999 57 T CB 1.604 70.517 68.868 0.075 0.000 1.098 57 T HN 1.277 nan 8.240 nan 0.000 0.477 58 G N 1.059 109.969 108.800 0.182 0.000 2.634 58 G HA2 0.708 4.677 3.960 0.014 0.000 0.309 58 G HA3 0.708 4.677 3.960 0.014 0.000 0.309 58 G C -1.863 173.154 174.900 0.194 0.000 1.299 58 G CA -1.052 44.191 45.100 0.238 0.000 0.798 58 G HN 0.715 nan 8.290 nan 0.000 0.490 59 R N -0.973 119.657 120.500 0.217 0.000 2.725 59 R HA 0.568 4.917 4.340 0.014 0.000 0.277 59 R C -1.653 174.814 176.300 0.278 0.000 0.987 59 R CA -0.649 55.568 56.100 0.196 0.000 0.901 59 R CB 1.740 32.101 30.300 0.103 0.000 1.207 59 R HN 0.839 nan 8.270 nan 0.000 0.463 60 Y N -2.041 118.292 120.300 0.055 0.000 2.581 60 Y HA 0.441 4.998 4.550 0.012 0.000 0.345 60 Y C -0.563 175.360 175.900 0.039 0.000 1.036 60 Y CA -1.684 56.448 58.100 0.053 0.000 1.042 60 Y CB 1.009 39.488 38.460 0.031 0.000 1.289 60 Y HN 0.426 nan 8.280 nan 0.000 0.471 61 D N 1.537 121.920 120.400 -0.029 0.000 2.349 61 D HA 0.081 4.729 4.640 0.014 0.000 0.266 61 D C 0.712 176.868 176.300 -0.239 0.000 1.293 61 D CA 0.653 54.584 54.000 -0.115 0.000 0.926 61 D CB 0.740 41.556 40.800 0.027 0.000 1.090 61 D HN 0.690 nan 8.370 nan 0.000 0.502 62 S N 2.278 117.715 115.700 -0.438 0.000 2.593 62 S HA 0.237 4.716 4.470 0.014 0.000 0.217 62 S C 0.793 175.342 174.600 -0.086 0.000 0.966 62 S CA -0.150 57.833 58.200 -0.362 0.000 0.914 62 S CB 0.377 63.313 63.200 -0.439 0.000 0.776 62 S HN 0.441 nan 8.310 nan 0.000 0.523 63 A N 2.734 125.523 122.820 -0.051 0.000 3.317 63 A HA 0.588 4.916 4.320 0.014 0.000 0.307 63 A C -2.530 175.068 177.584 0.023 0.000 1.003 63 A CA -1.313 50.724 52.037 -0.000 0.000 0.882 63 A CB 0.355 19.349 19.000 -0.009 0.000 1.136 63 A HN 0.380 nan 8.150 nan 0.000 0.488 64 P HA 0.388 nan 4.420 nan 0.000 0.273 64 P C 0.404 177.740 177.300 0.059 0.000 1.250 64 P CA -0.051 63.091 63.100 0.070 0.000 0.793 64 P CB 0.746 32.515 31.700 0.115 0.000 1.011 65 A N 0.870 123.723 122.820 0.056 0.000 2.520 65 A HA 0.231 4.560 4.320 0.014 0.000 0.235 65 A C 1.211 178.830 177.584 0.057 0.000 1.065 65 A CA 0.742 52.808 52.037 0.049 0.000 0.764 65 A CB -0.672 18.355 19.000 0.044 0.000 1.002 65 A HN 0.686 nan 8.150 nan 0.000 0.502 66 T N -1.741 112.842 114.554 0.048 0.000 3.174 66 T HA 0.167 4.526 4.350 0.014 0.000 0.269 66 T C 0.136 174.860 174.700 0.041 0.000 1.017 66 T CA 0.499 62.628 62.100 0.049 0.000 0.899 66 T CB -0.268 68.625 68.868 0.042 0.000 1.077 66 T HN 0.672 nan 8.240 nan 0.000 0.552 67 D N 0.803 121.226 120.400 0.039 0.000 2.370 67 D HA 0.294 4.943 4.640 0.014 0.000 0.230 67 D C 1.565 177.884 176.300 0.031 0.000 1.143 67 D CA 0.082 54.100 54.000 0.031 0.000 0.834 67 D CB -0.625 40.192 40.800 0.028 0.000 0.944 67 D HN 0.500 nan 8.370 nan 0.000 0.504 68 G N -0.650 108.172 108.800 0.036 0.000 2.162 68 G HA2 -0.273 3.695 3.960 0.014 0.000 0.260 68 G HA3 -0.273 3.695 3.960 0.014 0.000 0.260 68 G C 0.279 175.197 174.900 0.030 0.000 0.976 68 G CA 0.276 45.394 45.100 0.030 0.000 0.655 68 G HN 0.439 nan 8.290 nan 0.000 0.533 69 S N 0.139 115.863 115.700 0.040 0.000 2.585 69 S HA 0.663 5.142 4.470 0.014 0.000 0.277 69 S C 1.029 175.665 174.600 0.060 0.000 1.241 69 S CA 0.084 58.310 58.200 0.045 0.000 1.041 69 S CB 1.499 64.727 63.200 0.046 0.000 0.987 69 S HN 1.143 nan 8.310 nan 0.000 0.512 70 G N 1.001 109.837 108.800 0.060 0.000 2.616 70 G HA2 0.387 4.356 3.960 0.014 0.000 0.268 70 G HA3 0.387 4.356 3.960 0.014 0.000 0.268 70 G C -0.613 174.368 174.900 0.136 0.000 1.213 70 G CA -0.402 44.749 45.100 0.084 0.000 0.926 70 G HN 0.576 nan 8.290 nan 0.000 0.523 71 T N 0.940 115.624 114.554 0.215 0.000 2.738 71 T HA 0.526 4.885 4.350 0.014 0.000 0.298 71 T C 0.641 175.475 174.700 0.225 0.000 0.962 71 T CA -0.001 62.246 62.100 0.245 0.000 0.972 71 T CB 1.018 70.097 68.868 0.353 0.000 0.928 71 T HN 0.812 nan 8.240 nan 0.000 0.474 72 A N 4.754 127.676 122.820 0.170 0.000 2.511 72 A HA 0.645 4.974 4.320 0.014 0.000 0.242 72 A C 0.199 177.897 177.584 0.190 0.000 1.069 72 A CA -0.292 51.835 52.037 0.150 0.000 0.763 72 A CB -0.254 18.808 19.000 0.102 0.000 1.001 72 A HN 0.962 nan 8.150 nan 0.000 0.498 73 L N -0.377 120.962 121.223 0.193 0.000 2.720 73 L HA 1.021 5.369 4.340 0.014 0.000 0.261 73 L C -0.276 176.722 176.870 0.213 0.000 1.046 73 L CA -0.593 54.391 54.840 0.241 0.000 0.886 73 L CB 1.668 43.904 42.059 0.295 0.000 1.493 73 L HN 1.061 nan 8.230 nan 0.000 0.407 74 G N -0.448 108.506 108.800 0.257 0.000 2.646 74 G HA2 0.681 4.650 3.960 0.014 0.000 0.291 74 G HA3 0.681 4.650 3.960 0.014 0.000 0.291 74 G C -2.491 172.619 174.900 0.350 0.000 1.445 74 G CA -0.275 44.940 45.100 0.192 0.000 0.814 74 G HN 1.246 nan 8.290 nan 0.000 0.495 75 W N -0.778 120.584 121.300 0.103 0.000 3.025 75 W HA 0.798 5.465 4.660 0.012 0.000 0.343 75 W C -1.052 175.555 176.519 0.148 0.000 1.246 75 W CA -1.243 56.150 57.345 0.079 0.000 1.178 75 W CB 1.044 30.508 29.460 0.007 0.000 1.463 75 W HN 0.601 nan 8.180 nan 0.000 0.578 76 T N 1.676 116.409 114.554 0.298 0.000 2.876 76 T HA 0.609 4.967 4.350 0.014 0.000 0.289 76 T C -1.420 173.371 174.700 0.151 0.000 1.014 76 T CA -0.642 61.547 62.100 0.148 0.000 0.986 76 T CB 1.873 70.773 68.868 0.053 0.000 1.021 76 T HN 0.430 nan 8.240 nan 0.000 0.458 77 V N 2.249 122.154 119.914 -0.015 0.000 2.444 77 V HA 0.715 4.843 4.120 0.014 0.000 0.294 77 V C 0.072 175.818 176.094 -0.581 0.000 1.022 77 V CA -0.974 61.106 62.300 -0.367 0.000 0.850 77 V CB 1.456 32.793 31.823 -0.809 0.000 0.992 77 V HN 1.107 nan 8.190 nan 0.000 0.426 78 A N 4.175 126.772 122.820 -0.371 0.000 2.289 78 A HA 0.496 4.824 4.320 0.014 0.000 0.298 78 A C -0.348 177.062 177.584 -0.291 0.000 1.208 78 A CA -0.396 51.478 52.037 -0.271 0.000 0.845 78 A CB 0.107 19.067 19.000 -0.067 0.000 1.125 78 A HN 0.956 nan 8.150 nan 0.000 0.517 79 W N 2.558 123.810 121.300 -0.080 0.000 2.564 79 W HA 0.258 4.926 4.660 0.014 0.000 0.447 79 W C 0.848 177.422 176.519 0.092 0.000 0.701 79 W CA 0.023 57.232 57.345 -0.226 0.000 2.223 79 W CB 0.092 29.356 29.460 -0.327 0.000 0.990 79 W HN 0.581 nan 8.180 nan 0.000 0.698 80 K N 2.704 123.313 120.400 0.348 0.000 2.323 80 K HA 0.210 4.539 4.320 0.014 0.000 0.259 80 K C -0.238 176.527 176.600 0.275 0.000 0.947 80 K CA -0.480 55.976 56.287 0.281 0.000 0.819 80 K CB 0.639 33.210 32.500 0.118 0.000 1.109 80 K HN 0.108 nan 8.250 nan 0.000 0.429 81 N N 1.576 120.349 118.700 0.122 0.000 3.229 81 N HA 0.138 4.887 4.740 0.014 0.000 0.315 81 N C -0.608 174.765 175.510 -0.229 0.000 1.520 81 N CA -0.853 52.113 53.050 -0.140 0.000 0.769 81 N CB 0.125 38.343 38.487 -0.448 0.000 1.766 81 N HN 0.519 nan 8.380 nan 0.000 0.618 82 N N -1.409 117.001 118.700 -0.483 0.000 2.421 82 N HA 0.134 4.883 4.740 0.014 0.000 0.201 82 N C -0.432 174.541 175.510 -0.895 0.000 1.198 82 N CA 0.196 52.867 53.050 -0.631 0.000 0.838 82 N CB -0.079 38.009 38.487 -0.666 0.000 1.011 82 N HN 0.377 nan 8.380 nan 0.000 0.463 83 Y N -0.006 120.270 120.300 -0.040 0.000 2.512 83 Y HA 0.303 4.862 4.550 0.014 0.000 0.268 83 Y C 0.756 176.667 175.900 0.017 0.000 1.102 83 Y CA -0.427 57.663 58.100 -0.018 0.000 1.261 83 Y CB 0.544 38.981 38.460 -0.037 0.000 1.250 83 Y HN -0.048 nan 8.280 nan 0.000 0.506 84 R N -0.242 120.340 120.500 0.136 0.000 2.728 84 R HA 0.477 4.826 4.340 0.014 0.000 0.274 84 R C -2.045 174.333 176.300 0.130 0.000 1.030 84 R CA -0.883 55.296 56.100 0.132 0.000 0.876 84 R CB 1.311 31.713 30.300 0.169 0.000 1.259 84 R HN -0.057 nan 8.270 nan 0.000 0.468 85 N N -0.385 118.336 118.700 0.035 0.000 2.519 85 N HA 0.398 5.147 4.740 0.014 0.000 0.291 85 N C -0.905 174.458 175.510 -0.246 0.000 1.107 85 N CA -0.053 52.949 53.050 -0.080 0.000 0.904 85 N CB 2.322 40.687 38.487 -0.203 0.000 1.500 85 N HN 0.733 nan 8.380 nan 0.000 0.510 86 A N 2.150 124.905 122.820 -0.107 0.000 2.275 86 A HA 0.162 4.491 4.320 0.014 0.000 0.212 86 A C -0.041 177.512 177.584 -0.052 0.000 1.201 86 A CA 0.110 52.092 52.037 -0.093 0.000 0.843 86 A CB -0.512 18.455 19.000 -0.056 0.000 0.873 86 A HN 0.796 nan 8.150 nan 0.000 0.492 87 H N 0.553 119.676 119.070 0.088 0.000 2.592 87 H HA -0.148 4.417 4.556 0.014 0.000 0.323 87 H C 0.139 175.500 175.328 0.056 0.000 1.117 87 H CA 0.971 57.056 56.048 0.062 0.000 1.120 87 H CB -2.044 27.738 29.762 0.033 0.000 1.561 87 H HN 0.854 nan 8.280 nan 0.000 0.409 88 S N -1.571 114.235 115.700 0.177 0.000 2.587 88 S HA 0.896 5.375 4.470 0.014 0.000 0.269 88 S C -0.955 173.800 174.600 0.258 0.000 1.154 88 S CA -0.442 57.860 58.200 0.170 0.000 0.824 88 S CB 2.972 66.234 63.200 0.102 0.000 1.118 88 S HN 1.050 nan 8.310 nan 0.000 0.462 89 A N 0.862 123.799 122.820 0.196 0.000 2.517 89 A HA 0.804 5.132 4.320 0.014 0.000 0.297 89 A C -0.595 177.007 177.584 0.029 0.000 1.050 89 A CA -0.684 51.393 52.037 0.066 0.000 0.694 89 A CB 1.618 20.600 19.000 -0.030 0.000 1.277 89 A HN 0.890 nan 8.150 nan 0.000 0.400 90 T N 2.084 116.594 114.554 -0.073 0.000 2.855 90 T HA 0.718 5.077 4.350 0.014 0.000 0.281 90 T C 0.086 174.550 174.700 -0.393 0.000 1.007 90 T CA -0.061 61.846 62.100 -0.323 0.000 1.009 90 T CB 1.399 69.840 68.868 -0.711 0.000 0.983 90 T HN 1.032 nan 8.240 nan 0.000 0.455 91 T N 0.148 114.473 114.554 -0.380 0.000 2.829 91 T HA 0.602 4.961 4.350 0.014 0.000 0.280 91 T C -0.963 173.502 174.700 -0.392 0.000 0.999 91 T CA -0.894 61.041 62.100 -0.275 0.000 0.983 91 T CB 1.093 69.881 68.868 -0.133 0.000 0.968 91 T HN 0.567 nan 8.240 nan 0.000 0.446 92 W N 1.700 122.626 121.300 -0.622 0.000 2.529 92 W HA 0.580 5.248 4.660 0.014 0.000 0.321 92 W C 0.045 176.235 176.519 -0.548 0.000 1.047 92 W CA -0.918 56.023 57.345 -0.674 0.000 1.216 92 W CB 2.204 30.843 29.460 -1.367 0.000 1.357 92 W HN 0.689 nan 8.180 nan 0.000 0.489 93 S N 1.866 117.526 115.700 -0.066 0.000 2.561 93 S HA 0.871 5.349 4.470 0.014 0.000 0.303 93 S C -0.114 174.510 174.600 0.040 0.000 1.110 93 S CA -0.018 58.171 58.200 -0.018 0.000 1.034 93 S CB 1.337 64.529 63.200 -0.014 0.000 1.010 93 S HN 0.769 nan 8.310 nan 0.000 0.482 94 G N 2.876 111.722 108.800 0.078 0.000 2.435 94 G HA2 0.522 4.491 3.960 0.014 0.000 0.296 94 G HA3 0.522 4.491 3.960 0.014 0.000 0.296 94 G C -2.184 172.799 174.900 0.138 0.000 1.240 94 G CA -0.687 44.481 45.100 0.113 0.000 0.872 94 G HN 0.848 nan 8.290 nan 0.000 0.480 95 Q N -1.307 118.584 119.800 0.152 0.000 2.418 95 Q HA 0.604 4.953 4.340 0.014 0.000 0.282 95 Q C -1.871 174.240 176.000 0.186 0.000 1.044 95 Q CA -1.070 54.833 55.803 0.166 0.000 0.813 95 Q CB 2.718 31.530 28.738 0.123 0.000 1.428 95 Q HN 0.727 nan 8.270 nan 0.000 0.402 96 Y N 1.381 121.731 120.300 0.083 0.000 2.327 96 Y HA 0.505 5.066 4.550 0.019 0.000 0.336 96 Y C -1.306 174.655 175.900 0.101 0.000 1.035 96 Y CA -0.530 57.611 58.100 0.069 0.000 1.165 96 Y CB 1.224 39.712 38.460 0.046 0.000 1.181 96 Y HN 0.484 nan 8.280 nan 0.000 0.494 97 V N 7.801 127.402 119.914 -0.521 0.000 2.350 97 V HA 0.500 4.628 4.120 0.014 0.000 0.285 97 V C 0.682 176.340 176.094 -0.726 0.000 1.014 97 V CA -0.337 61.700 62.300 -0.439 0.000 0.831 97 V CB 0.667 32.399 31.823 -0.152 0.000 1.000 97 V HN 1.065 nan 8.190 nan 0.000 0.433 98 G N 2.732 111.136 108.800 -0.659 0.000 2.508 98 G HA2 0.714 4.683 3.960 0.014 0.000 0.278 98 G HA3 0.714 4.683 3.960 0.014 0.000 0.278 98 G C 0.359 175.202 174.900 -0.094 0.000 1.389 98 G CA 0.262 45.142 45.100 -0.366 0.000 1.050 98 G HN 1.554 nan 8.290 nan 0.000 0.522 99 G N -2.297 106.517 108.800 0.023 0.000 2.526 99 G HA2 0.346 4.314 3.960 0.014 0.000 0.250 99 G HA3 0.346 4.314 3.960 0.014 0.000 0.250 99 G C 0.997 175.917 174.900 0.033 0.000 1.289 99 G CA 0.595 45.712 45.100 0.028 0.000 0.947 99 G HN 1.697 nan 8.290 nan 0.000 0.517 100 A N -0.737 122.096 122.820 0.021 0.000 1.969 100 A HA 0.286 4.614 4.320 0.014 0.000 0.218 100 A C 1.262 178.851 177.584 0.008 0.000 1.169 100 A CA 2.129 54.174 52.037 0.014 0.000 0.635 100 A CB -0.182 18.824 19.000 0.011 0.000 0.810 100 A HN 0.618 nan 8.150 nan 0.000 0.445 101 E N 0.542 120.750 120.200 0.012 0.000 2.731 101 E HA 0.465 4.824 4.350 0.014 0.000 0.220 101 E C -0.435 176.184 176.600 0.031 0.000 1.087 101 E CA -0.475 55.935 56.400 0.017 0.000 1.020 101 E CB 0.679 30.392 29.700 0.022 0.000 1.339 101 E HN 0.490 nan 8.360 nan 0.000 0.444 102 A N 2.703 125.548 122.820 0.042 0.000 2.462 102 A HA 0.312 4.641 4.320 0.014 0.000 0.243 102 A C 0.190 177.934 177.584 0.266 0.000 1.076 102 A CA 0.001 52.103 52.037 0.109 0.000 0.773 102 A CB 0.462 19.602 19.000 0.233 0.000 1.010 102 A HN 0.339 nan 8.150 nan 0.000 0.493 103 R N 1.087 121.739 120.500 0.255 0.000 2.673 103 R HA 0.523 4.871 4.340 0.014 0.000 0.281 103 R C -1.498 174.950 176.300 0.246 0.000 0.991 103 R CA -0.490 55.811 56.100 0.334 0.000 0.896 103 R CB 1.704 32.095 30.300 0.152 0.000 1.201 103 R HN 0.698 nan 8.270 nan 0.000 0.457 104 I N 2.894 123.605 120.570 0.235 0.000 2.355 104 I HA 0.255 4.433 4.170 0.014 0.000 0.288 104 I C -0.358 175.941 176.117 0.304 0.000 0.999 104 I CA -0.675 60.712 61.300 0.146 0.000 1.163 104 I CB 1.341 39.270 38.000 -0.118 0.000 1.316 104 I HN 0.189 nan 8.210 nan 0.000 0.454 105 N N 5.302 124.137 118.700 0.226 0.000 2.425 105 N HA 0.435 5.183 4.740 0.014 0.000 0.268 105 N C -0.367 175.279 175.510 0.227 0.000 0.991 105 N CA -0.284 52.893 53.050 0.212 0.000 0.931 105 N CB 1.989 40.553 38.487 0.127 0.000 1.130 105 N HN 0.624 nan 8.380 nan 0.000 0.493 106 T N -1.056 113.669 114.554 0.284 0.000 2.906 106 T HA 0.525 4.884 4.350 0.014 0.000 0.295 106 T C -0.560 174.272 174.700 0.220 0.000 1.075 106 T CA -0.869 61.400 62.100 0.281 0.000 1.005 106 T CB 2.089 71.235 68.868 0.463 0.000 1.136 106 T HN 0.290 nan 8.240 nan 0.000 0.498 107 Q N 0.847 120.718 119.800 0.118 0.000 2.348 107 Q HA 0.637 4.985 4.340 0.014 0.000 0.271 107 Q C -1.074 174.904 176.000 -0.036 0.000 1.067 107 Q CA -1.032 54.754 55.803 -0.028 0.000 0.839 107 Q CB 2.428 31.114 28.738 -0.087 0.000 1.354 107 Q HN 0.838 nan 8.270 nan 0.000 0.447 108 W N 1.258 122.442 121.300 -0.193 0.000 3.029 108 W HA 0.718 5.386 4.660 0.013 0.000 0.339 108 W C -2.092 174.236 176.519 -0.319 0.000 1.198 108 W CA -1.013 56.080 57.345 -0.419 0.000 1.148 108 W CB 0.700 29.633 29.460 -0.879 0.000 1.451 108 W HN 0.429 nan 8.180 nan 0.000 0.564 109 L N 3.513 124.781 121.223 0.076 0.000 2.376 109 L HA 0.400 4.749 4.340 0.014 0.000 0.275 109 L C -0.965 175.940 176.870 0.057 0.000 0.987 109 L CA -0.934 53.941 54.840 0.057 0.000 0.828 109 L CB 1.813 43.849 42.059 -0.038 0.000 1.249 109 L HN 0.277 nan 8.230 nan 0.000 0.409 110 L N 3.330 124.640 121.223 0.144 0.000 2.318 110 L HA 0.561 4.910 4.340 0.014 0.000 0.277 110 L C -0.393 176.482 176.870 0.008 0.000 1.008 110 L CA 0.257 55.103 54.840 0.011 0.000 0.846 110 L CB 1.552 43.571 42.059 -0.067 0.000 1.220 110 L HN 0.444 nan 8.230 nan 0.000 0.423 111 T N 3.197 117.749 114.554 -0.004 0.000 2.767 111 T HA 0.541 4.900 4.350 0.014 0.000 0.284 111 T C 0.013 174.715 174.700 0.003 0.000 0.973 111 T CA -0.343 61.752 62.100 -0.008 0.000 0.996 111 T CB 0.994 69.856 68.868 -0.010 0.000 0.927 111 T HN 0.656 nan 8.240 nan 0.000 0.456 112 S N 1.663 117.354 115.700 -0.016 0.000 2.565 112 S HA 0.639 5.117 4.470 0.014 0.000 0.290 112 S C 0.795 175.393 174.600 -0.003 0.000 1.150 112 S CA -0.913 57.286 58.200 -0.002 0.000 1.058 112 S CB 1.355 64.537 63.200 -0.029 0.000 1.032 112 S HN 0.895 nan 8.310 nan 0.000 0.510 113 G N 1.611 110.427 108.800 0.026 0.000 2.406 113 G HA2 0.482 4.451 3.960 0.014 0.000 0.251 113 G HA3 0.482 4.451 3.960 0.014 0.000 0.251 113 G C -0.076 174.808 174.900 -0.026 0.000 1.271 113 G CA -0.227 44.874 45.100 0.001 0.000 0.859 113 G HN 0.751 nan 8.290 nan 0.000 0.540 114 T N -1.369 113.160 114.554 -0.042 0.000 2.853 114 T HA 0.657 5.015 4.350 0.014 0.000 0.311 114 T C 0.269 174.945 174.700 -0.040 0.000 1.307 114 T CA -0.186 61.881 62.100 -0.055 0.000 1.019 114 T CB 1.372 70.189 68.868 -0.084 0.000 1.264 114 T HN 0.913 nan 8.240 nan 0.000 0.497 115 T N -0.258 114.275 114.554 -0.035 0.000 2.766 115 T HA 0.332 4.691 4.350 0.014 0.000 0.295 115 T C 1.144 175.843 174.700 -0.001 0.000 1.024 115 T CA -0.334 61.757 62.100 -0.016 0.000 1.018 115 T CB 0.428 69.293 68.868 -0.006 0.000 1.002 115 T HN 0.742 nan 8.240 nan 0.000 0.532 116 E N 0.708 120.915 120.200 0.013 0.000 2.110 116 E HA -0.114 4.245 4.350 0.014 0.000 0.193 116 E C 2.424 179.060 176.600 0.061 0.000 0.988 116 E CA 1.106 57.523 56.400 0.030 0.000 0.804 116 E CB -0.396 29.320 29.700 0.026 0.000 0.745 116 E HN 0.818 nan 8.360 nan 0.000 0.458 117 A N 1.329 124.188 122.820 0.066 0.000 2.067 117 A HA -0.124 4.205 4.320 0.014 0.000 0.219 117 A C 1.598 179.296 177.584 0.189 0.000 1.158 117 A CA 1.072 53.178 52.037 0.116 0.000 0.661 117 A CB -0.067 18.987 19.000 0.089 0.000 0.801 117 A HN 0.098 nan 8.150 nan 0.000 0.452 118 N N -0.621 118.126 118.700 0.078 0.000 2.236 118 N HA 0.239 4.988 4.740 0.014 0.000 0.196 118 N C 1.367 176.751 175.510 -0.211 0.000 1.114 118 N CA 0.753 53.761 53.050 -0.070 0.000 0.859 118 N CB 0.180 38.601 38.487 -0.111 0.000 0.982 118 N HN 0.406 nan 8.380 nan 0.000 0.493 119 A N 1.056 123.859 122.820 -0.028 0.000 2.015 119 A HA -0.109 4.220 4.320 0.014 0.000 0.219 119 A C 1.886 179.447 177.584 -0.039 0.000 1.163 119 A CA 0.698 52.711 52.037 -0.039 0.000 0.646 119 A CB -0.884 18.133 19.000 0.027 0.000 0.806 119 A HN 0.616 nan 8.150 nan 0.000 0.448 120 W N 1.370 122.667 121.300 -0.006 0.000 2.364 120 W HA -0.145 4.524 4.660 0.014 0.000 0.281 120 W C 0.849 177.363 176.519 -0.008 0.000 1.219 120 W CA 1.265 58.605 57.345 -0.008 0.000 1.220 120 W CB -0.529 28.927 29.460 -0.008 0.000 1.127 120 W HN 0.508 nan 8.180 nan 0.000 0.556 121 K N 1.431 121.261 120.400 -0.951 0.000 2.576 121 K HA 0.234 4.562 4.320 0.014 0.000 0.209 121 K C 1.417 177.757 176.600 -0.433 0.000 1.049 121 K CA 0.628 56.385 56.287 -0.883 0.000 1.140 121 K CB -0.065 31.532 32.500 -1.504 0.000 0.871 121 K HN -0.018 nan 8.250 nan 0.000 0.479 122 S N -0.186 115.356 115.700 -0.264 0.000 2.461 122 S HA -0.028 4.451 4.470 0.014 0.000 0.228 122 S C 0.504 175.046 174.600 -0.097 0.000 1.005 122 S CA 0.199 58.307 58.200 -0.153 0.000 0.942 122 S CB -0.200 62.943 63.200 -0.094 0.000 0.776 122 S HN 0.228 nan 8.310 nan 0.000 0.514 123 T N 2.312 116.817 114.554 -0.081 0.000 2.840 123 T HA 0.605 4.963 4.350 0.014 0.000 0.287 123 T C -0.692 173.993 174.700 -0.025 0.000 0.991 123 T CA -0.630 61.448 62.100 -0.038 0.000 0.964 123 T CB 1.579 70.431 68.868 -0.026 0.000 0.954 123 T HN 0.172 nan 8.240 nan 0.000 0.438 124 L N 2.707 123.943 121.223 0.021 0.000 2.360 124 L HA 0.813 5.162 4.340 0.014 0.000 0.271 124 L C -0.133 176.750 176.870 0.022 0.000 1.057 124 L CA -0.985 53.889 54.840 0.056 0.000 0.803 124 L CB 1.493 43.653 42.059 0.169 0.000 1.207 124 L HN 0.342 nan 8.230 nan 0.000 0.445 125 V N 1.358 121.144 119.914 -0.213 0.000 2.789 125 V HA 0.977 5.106 4.120 0.014 0.000 0.311 125 V C -0.213 175.258 176.094 -1.040 0.000 1.073 125 V CA 0.179 62.151 62.300 -0.548 0.000 0.921 125 V CB 1.721 33.352 31.823 -0.319 0.000 1.009 125 V HN 0.859 nan 8.190 nan 0.000 0.426 126 G N 4.085 111.739 108.800 -1.910 0.000 2.706 126 G HA2 0.695 4.664 3.960 0.014 0.000 0.307 126 G HA3 0.695 4.664 3.960 0.014 0.000 0.307 126 G C -1.574 172.523 174.900 -1.339 0.000 1.307 126 G CA -0.194 43.911 45.100 -1.658 0.000 0.790 126 G HN 1.538 nan 8.290 nan 0.000 0.503 127 H N -1.321 117.351 119.070 -0.665 0.000 2.947 127 H HA 0.734 5.299 4.556 0.015 0.000 0.354 127 H C -2.016 173.408 175.328 0.161 0.000 1.085 127 H CA -0.975 54.949 56.048 -0.207 0.000 1.253 127 H CB 2.347 32.023 29.762 -0.144 0.000 1.757 127 H HN 0.274 nan 8.280 nan 0.000 0.523 128 D N 2.456 123.079 120.400 0.372 0.000 2.498 128 D HA 0.337 4.986 4.640 0.014 0.000 0.247 128 D C -0.497 175.852 176.300 0.082 0.000 1.070 128 D CA -0.546 53.575 54.000 0.202 0.000 0.842 128 D CB 2.305 43.218 40.800 0.189 0.000 1.361 128 D HN 0.622 nan 8.370 nan 0.000 0.484 129 T N 1.743 116.256 114.554 -0.068 0.000 2.771 129 T HA 0.474 4.832 4.350 0.014 0.000 0.281 129 T C -0.303 174.272 174.700 -0.207 0.000 0.982 129 T CA -0.420 61.667 62.100 -0.021 0.000 0.978 129 T CB 0.251 69.142 68.868 0.037 0.000 0.930 129 T HN 0.068 nan 8.240 nan 0.000 0.447 130 F N 1.565 121.599 119.950 0.141 0.000 2.443 130 F HA 0.488 5.023 4.527 0.012 0.000 0.335 130 F C 0.977 176.941 175.800 0.273 0.000 1.104 130 F CA -0.771 57.337 58.000 0.181 0.000 1.013 130 F CB 1.776 40.914 39.000 0.229 0.000 1.136 130 F HN 0.345 nan 8.300 nan 0.000 0.470 131 T N 3.069 117.748 114.554 0.208 0.000 2.797 131 T HA 0.255 4.614 4.350 0.014 0.000 0.279 131 T C -0.393 174.371 174.700 0.107 0.000 0.991 131 T CA -0.904 61.229 62.100 0.056 0.000 0.979 131 T CB 1.267 69.859 68.868 -0.460 0.000 0.943 131 T HN 0.414 nan 8.240 nan 0.000 0.444 132 K N 2.657 122.895 120.400 -0.269 0.000 2.298 132 K HA 0.502 4.831 4.320 0.014 0.000 0.280 132 K C 0.065 176.466 176.600 -0.332 0.000 1.032 132 K CA -0.470 55.300 56.287 -0.862 0.000 0.958 132 K CB 0.427 32.185 32.500 -1.237 0.000 0.978 132 K HN 0.489 nan 8.250 nan 0.000 0.472 133 V N 0.000 119.735 119.914 -0.298 0.000 2.409 133 V HA 0.000 4.129 4.120 0.014 0.000 0.244 133 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 133 V CB 0.000 31.817 31.823 -0.011 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556