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 2izf_1_B DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKP 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.527 177.584 -0.095 0.000 1.274 13 A CA 0.000 52.062 52.037 0.043 0.000 0.836 13 A CB 0.000 19.034 19.000 0.056 0.000 0.831 14 E N 3.629 123.810 120.200 -0.032 0.000 2.051 14 E HA -0.363 nan 4.350 nan 0.000 0.192 14 E C 1.365 177.848 176.600 -0.194 0.000 0.991 14 E CA 2.955 59.262 56.400 -0.155 0.000 0.799 14 E CB -0.650 29.058 29.700 0.014 0.000 0.748 14 E HN 0.680 9.080 8.360 0.066 0.000 0.449 15 A N 0.097 122.856 122.820 -0.102 0.000 2.019 15 A HA -0.161 nan 4.320 nan 0.000 0.219 15 A C 1.847 179.375 177.584 -0.094 0.000 1.164 15 A CA 2.195 54.179 52.037 -0.088 0.000 0.644 15 A CB -1.242 17.732 19.000 -0.043 0.000 0.805 15 A HN 0.232 8.350 8.150 -0.054 0.000 0.449 16 G N -1.640 107.096 108.800 -0.107 0.000 2.402 16 G HA2 -0.208 nan 3.960 nan 0.000 0.216 16 G HA3 -0.208 nan 3.960 nan 0.000 0.216 16 G C 1.694 176.481 174.900 -0.188 0.000 1.162 16 G CA 1.593 46.660 45.100 -0.054 0.000 0.777 16 G HN 0.047 8.141 8.290 -0.111 0.130 0.539 17 I N 1.290 121.566 120.570 -0.489 0.000 2.353 17 I HA -0.312 nan 4.170 nan 0.000 0.248 17 I C -0.071 175.991 176.117 -0.093 0.000 1.119 17 I CA 2.898 63.947 61.300 -0.420 0.000 1.417 17 I CB 0.269 37.824 38.000 -0.741 0.000 1.078 17 I HN -0.538 7.362 8.210 -0.517 0.000 0.421 18 T N 2.217 116.658 114.554 -0.187 0.000 2.871 18 T HA -0.187 nan 4.350 nan 0.000 0.296 18 T C -0.619 174.018 174.700 -0.105 0.000 0.998 18 T CA 2.916 64.918 62.100 -0.164 0.000 1.162 18 T CB -0.743 68.028 68.868 -0.161 0.000 0.947 18 T HN -0.288 7.816 8.240 -0.227 0.000 0.536 19 G N 6.023 114.745 108.800 -0.130 0.000 2.345 19 G HA2 -0.032 nan 3.960 nan 0.000 0.285 19 G HA3 -0.032 nan 3.960 nan 0.000 0.285 19 G C -2.868 171.893 174.900 -0.232 0.000 1.297 19 G CA 0.633 45.606 45.100 -0.212 0.000 0.875 19 G HN -0.075 8.115 8.290 -0.168 0.000 0.506 20 T N 2.477 116.840 114.554 -0.318 0.000 2.824 20 T HA 0.852 nan 4.350 nan 0.000 0.280 20 T C -1.314 173.172 174.700 -0.357 0.000 0.995 20 T CA 0.186 62.161 62.100 -0.208 0.000 1.009 20 T CB 1.262 70.061 68.868 -0.115 0.000 0.955 20 T HN 0.246 8.263 8.240 -0.371 0.000 0.452 21 W N 3.868 125.085 121.300 -0.138 0.000 2.950 21 W HA 0.728 nan 4.660 nan 0.000 0.340 21 W C -1.758 174.843 176.519 0.136 0.000 1.139 21 W CA -1.358 55.933 57.345 -0.090 0.000 1.188 21 W CB 4.030 33.530 29.460 0.067 0.000 1.426 21 W HN 0.918 9.191 8.180 0.155 0.000 0.531 22 Y N -3.088 117.511 120.300 0.498 0.000 2.512 22 Y HA 0.698 nan 4.550 nan 0.000 0.348 22 Y C -2.232 173.846 175.900 0.297 0.000 0.990 22 Y CA -2.884 55.422 58.100 0.343 0.000 1.033 22 Y CB 1.884 40.442 38.460 0.163 0.000 1.259 22 Y HN 0.564 8.555 8.280 -0.482 0.000 0.461 23 N N 0.816 119.664 118.700 0.247 0.000 2.671 23 N HA 0.473 nan 4.740 nan 0.000 0.303 23 N C 1.681 177.231 175.510 0.067 0.000 1.277 23 N CA -2.226 50.754 53.050 -0.118 0.000 0.933 23 N CB 1.442 39.486 38.487 -0.738 0.000 1.190 23 N HN -0.062 8.484 8.380 0.276 0.000 0.600 24 Q N -1.106 118.702 119.800 0.014 0.000 2.364 24 Q HA -0.142 nan 4.340 nan 0.000 0.207 24 Q C 0.592 176.623 176.000 0.052 0.000 0.970 24 Q CA 2.403 58.241 55.803 0.058 0.000 0.888 24 Q CB -0.813 27.956 28.738 0.051 0.000 0.951 24 Q HN 0.198 8.431 8.270 -0.062 0.000 0.469 25 L N -3.977 117.277 121.223 0.052 0.000 2.492 25 L HA -0.053 nan 4.340 nan 0.000 0.223 25 L C 0.890 177.796 176.870 0.060 0.000 1.132 25 L CA -0.173 54.701 54.840 0.057 0.000 0.850 25 L CB 0.587 42.688 42.059 0.071 0.000 0.966 25 L HN -0.646 7.779 8.230 0.041 -0.171 0.454 26 G N -1.784 107.061 108.800 0.075 0.000 2.144 26 G HA2 -0.190 nan 3.960 nan 0.000 0.218 26 G HA3 -0.190 nan 3.960 nan 0.000 0.218 26 G C -0.720 174.238 174.900 0.096 0.000 0.988 26 G CA 0.002 45.143 45.100 0.068 0.000 0.659 26 G HN -0.140 8.117 8.290 0.088 0.085 0.522 27 S N 1.646 117.424 115.700 0.129 0.000 2.601 27 S HA 0.298 nan 4.470 nan 0.000 0.271 27 S C -0.825 173.834 174.600 0.099 0.000 1.305 27 S CA 0.775 59.044 58.200 0.116 0.000 1.022 27 S CB 1.253 64.580 63.200 0.211 0.000 0.940 27 S HN -0.495 8.161 8.310 0.136 -0.264 0.525 28 T N 4.210 118.745 114.554 -0.030 0.000 2.807 28 T HA 0.677 nan 4.350 nan 0.000 0.279 28 T C -2.050 172.553 174.700 -0.162 0.000 0.993 28 T CA -0.409 61.703 62.100 0.021 0.000 0.970 28 T CB 1.561 70.446 68.868 0.029 0.000 0.950 28 T HN 0.458 8.633 8.240 -0.109 0.000 0.441 29 F N 7.487 127.309 119.950 -0.213 0.000 2.499 29 F HA 0.824 nan 4.527 nan 0.000 0.333 29 F C -2.916 172.796 175.800 -0.148 0.000 1.138 29 F CA -2.864 54.931 58.000 -0.342 0.000 0.945 29 F CB 2.777 41.484 39.000 -0.488 0.000 1.181 29 F HN 0.991 9.427 8.300 0.227 0.000 0.435 30 I N 8.242 128.630 120.570 -0.303 0.000 2.362 30 I HA 0.665 nan 4.170 nan 0.000 0.289 30 I C -2.352 173.463 176.117 -0.503 0.000 0.994 30 I CA -1.967 59.137 61.300 -0.327 0.000 1.158 30 I CB 0.102 38.006 38.000 -0.160 0.000 1.315 30 I HN 0.644 8.757 8.210 -0.162 0.000 0.451 31 V N 8.346 127.903 119.914 -0.596 0.000 2.925 31 V HA 0.684 nan 4.120 nan 0.000 0.311 31 V C -2.222 173.652 176.094 -0.366 0.000 1.104 31 V CA -1.841 60.093 62.300 -0.610 0.000 0.954 31 V CB 4.710 35.857 31.823 -1.126 0.000 1.022 31 V HN 0.739 8.640 8.190 -0.481 0.000 0.427 32 T N 8.644 123.031 114.554 -0.278 0.000 2.848 32 T HA 0.594 nan 4.350 nan 0.000 0.285 32 T C -2.054 172.525 174.700 -0.201 0.000 0.995 32 T CA -1.069 60.909 62.100 -0.203 0.000 0.970 32 T CB 2.603 71.392 68.868 -0.133 0.000 0.976 32 T HN 0.697 8.781 8.240 -0.259 0.000 0.441 33 A N 6.755 129.436 122.820 -0.230 0.000 2.252 33 A HA 0.616 nan 4.320 nan 0.000 0.309 33 A C -0.620 176.954 177.584 -0.016 0.000 1.285 33 A CA -1.693 50.194 52.037 -0.249 0.000 0.900 33 A CB 0.871 19.509 19.000 -0.603 0.000 1.157 33 A HN 0.598 8.616 8.150 -0.220 0.000 0.536 34 G N 1.769 110.647 108.800 0.130 0.000 2.507 34 G HA2 -0.035 nan 3.960 nan 0.000 0.271 34 G HA3 -0.035 nan 3.960 nan 0.000 0.271 34 G C -0.181 174.820 174.900 0.169 0.000 1.189 34 G CA -1.052 44.116 45.100 0.113 0.000 0.859 34 G HN 0.667 8.951 8.290 0.174 0.111 0.542 35 A N 0.415 123.285 122.820 0.084 0.000 2.119 35 A HA -0.094 nan 4.320 nan 0.000 0.217 35 A C 0.159 177.747 177.584 0.007 0.000 1.153 35 A CA 2.187 54.261 52.037 0.063 0.000 0.692 35 A CB -0.421 18.598 19.000 0.031 0.000 0.799 35 A HN 0.451 8.632 8.150 0.052 0.000 0.458 36 D N -4.398 116.000 120.400 -0.003 0.000 2.349 36 D HA -0.049 nan 4.640 nan 0.000 0.224 36 D C 0.653 176.889 176.300 -0.108 0.000 1.029 36 D CA -0.649 53.325 54.000 -0.043 0.000 0.879 36 D CB -0.584 40.204 40.800 -0.019 0.000 0.906 36 D HN -0.234 8.131 8.370 0.020 0.017 0.528 37 G N -1.699 106.990 108.800 -0.185 0.000 2.176 37 G HA2 -0.425 nan 3.960 nan 0.000 0.232 37 G HA3 -0.425 nan 3.960 nan 0.000 0.232 37 G C -1.445 173.428 174.900 -0.045 0.000 0.986 37 G CA -0.079 44.756 45.100 -0.442 0.000 0.643 37 G HN -0.157 7.914 8.290 -0.086 0.167 0.522 38 A N -0.064 122.825 122.820 0.114 0.000 2.340 38 A HA 0.621 nan 4.320 nan 0.000 0.268 38 A C -1.692 176.012 177.584 0.199 0.000 1.100 38 A CA -0.742 51.377 52.037 0.138 0.000 0.803 38 A CB 1.204 20.248 19.000 0.073 0.000 1.043 38 A HN -0.473 7.972 8.150 0.097 -0.237 0.488 39 L N 1.177 122.482 121.223 0.137 0.000 2.346 39 L HA 0.746 nan 4.340 nan 0.000 0.276 39 L C -0.818 176.052 176.870 0.000 0.000 1.006 39 L CA -1.175 53.684 54.840 0.031 0.000 0.817 39 L CB 2.285 44.358 42.059 0.025 0.000 1.272 39 L HN 0.174 8.398 8.230 0.137 0.089 0.421 40 T N -1.709 112.809 114.554 -0.061 0.000 2.883 40 T HA 0.789 nan 4.350 nan 0.000 0.301 40 T C -1.443 173.193 174.700 -0.106 0.000 1.158 40 T CA -1.936 60.136 62.100 -0.047 0.000 1.007 40 T CB 3.847 72.698 68.868 -0.027 0.000 1.186 40 T HN 0.318 8.494 8.240 -0.107 0.000 0.499 41 G N -0.067 108.686 108.800 -0.078 0.000 2.360 41 G HA2 0.391 nan 3.960 nan 0.000 0.276 41 G HA3 0.391 nan 3.960 nan 0.000 0.276 41 G C -2.679 172.204 174.900 -0.029 0.000 1.256 41 G CA 1.160 46.196 45.100 -0.108 0.000 0.890 41 G HN -0.348 7.921 8.290 -0.034 0.000 0.486 42 T N -3.094 111.451 114.554 -0.015 0.000 2.903 42 T HA 0.859 nan 4.350 nan 0.000 0.299 42 T C -2.692 172.117 174.700 0.182 0.000 1.093 42 T CA -1.980 60.170 62.100 0.083 0.000 1.002 42 T CB 3.602 72.504 68.868 0.055 0.000 1.127 42 T HN 0.210 8.401 8.240 -0.082 0.000 0.488 43 Y N 0.824 121.214 120.300 0.150 0.000 2.425 43 Y HA 0.573 nan 4.550 nan 0.000 0.344 43 Y C -2.769 173.343 175.900 0.352 0.000 0.969 43 Y CA -1.831 56.404 58.100 0.226 0.000 1.052 43 Y CB 4.001 42.558 38.460 0.161 0.000 1.215 43 Y HN 0.676 9.067 8.280 0.358 0.104 0.451 44 E N 6.860 127.174 120.200 0.190 0.000 2.191 44 E HA 0.447 nan 4.350 nan 0.000 0.263 44 E C -2.264 174.530 176.600 0.324 0.000 0.881 44 E CA -1.955 54.649 56.400 0.339 0.000 0.757 44 E CB 3.571 33.373 29.700 0.170 0.000 1.147 44 E HN 0.682 8.928 8.360 -0.190 0.000 0.414 45 S N 6.926 122.939 115.700 0.522 0.000 2.525 45 S HA 0.183 nan 4.470 nan 0.000 0.278 45 S C -0.115 174.599 174.600 0.189 0.000 1.234 45 S CA -1.830 56.605 58.200 0.392 0.000 1.058 45 S CB 0.963 64.294 63.200 0.218 0.000 0.983 45 S HN 0.673 9.348 8.310 0.609 0.000 0.495 46 A N 6.781 129.683 122.820 0.137 0.000 2.167 46 A HA 0.148 nan 4.320 nan 0.000 0.214 46 A C -0.079 177.525 177.584 0.033 0.000 1.151 46 A CA 1.018 53.101 52.037 0.077 0.000 0.735 46 A CB 0.678 19.719 19.000 0.069 0.000 0.802 46 A HN 0.200 8.450 8.150 0.167 0.000 0.467 47 V N -6.773 113.139 119.914 -0.004 0.000 3.160 47 V HA 0.408 nan 4.120 nan 0.000 0.310 47 V C -0.709 175.294 176.094 -0.151 0.000 1.181 47 V CA -1.790 60.475 62.300 -0.059 0.000 1.047 47 V CB 2.485 34.276 31.823 -0.053 0.000 1.068 47 V HN -0.667 7.462 8.190 0.003 0.062 0.441 48 G N 0.192 108.899 108.800 -0.155 0.000 2.681 48 G HA2 -0.408 nan 3.960 nan 0.000 0.220 48 G HA3 -0.408 nan 3.960 nan 0.000 0.220 48 G C -1.373 173.410 174.900 -0.195 0.000 1.353 48 G CA -0.265 44.696 45.100 -0.230 0.000 0.872 48 G HN -0.019 8.208 8.290 -0.104 0.000 0.557 49 N N 2.830 121.388 118.700 -0.237 0.000 3.124 49 N HA 0.024 nan 4.740 nan 0.000 0.284 49 N C -2.015 173.431 175.510 -0.107 0.000 1.209 49 N CA -0.722 52.246 53.050 -0.136 0.000 1.149 49 N CB -1.575 36.839 38.487 -0.122 0.000 1.434 49 N HN 0.093 8.287 8.380 -0.310 0.000 0.529 50 A N -0.273 122.527 122.820 -0.032 0.000 2.549 50 A HA 0.402 nan 4.320 nan 0.000 0.297 50 A C -2.337 175.405 177.584 0.264 0.000 1.061 50 A CA -0.292 51.838 52.037 0.155 0.000 0.690 50 A CB 2.700 21.673 19.000 -0.044 0.000 1.287 50 A HN -0.537 7.560 8.150 -0.032 0.033 0.402 51 E N 2.149 122.613 120.200 0.439 0.000 2.343 51 E HA 0.409 nan 4.350 nan 0.000 0.278 51 E C -1.334 175.386 176.600 0.200 0.000 0.910 51 E CA -0.916 55.635 56.400 0.251 0.000 0.757 51 E CB 2.492 32.269 29.700 0.129 0.000 1.218 51 E HN 0.138 8.926 8.360 0.713 0.000 0.435 52 S N 0.956 116.721 115.700 0.110 0.000 3.569 52 S HA -0.379 nan 4.470 nan 0.000 0.635 52 S C -0.932 173.706 174.600 0.064 0.000 2.396 52 S CA 0.817 59.028 58.200 0.018 0.000 2.612 52 S CB 0.516 63.647 63.200 -0.115 0.000 0.331 52 S HN 0.297 8.674 8.310 0.113 0.000 1.764 53 R N -0.240 120.250 120.500 -0.017 0.000 2.457 53 R HA 0.204 nan 4.340 nan 0.000 0.284 53 R C -0.859 175.356 176.300 -0.142 0.000 1.024 53 R CA -0.131 56.002 56.100 0.055 0.000 1.025 53 R CB 0.970 31.304 30.300 0.056 0.000 1.063 53 R HN -0.020 8.231 8.270 -0.033 0.000 0.493 54 Y N 0.718 121.120 120.300 0.170 0.000 2.485 54 Y HA 0.069 nan 4.550 nan 0.000 0.345 54 Y C -0.711 175.216 175.900 0.045 0.000 0.998 54 Y CA -0.971 57.183 58.100 0.090 0.000 1.059 54 Y CB 3.134 41.600 38.460 0.009 0.000 1.234 54 Y HN 0.511 9.069 8.280 0.463 0.000 0.461 55 V N 2.819 122.816 119.914 0.138 0.000 2.655 55 V HA 0.146 nan 4.120 nan 0.000 0.300 55 V C -0.920 175.219 176.094 0.075 0.000 1.044 55 V CA 0.753 63.101 62.300 0.080 0.000 1.095 55 V CB -0.610 31.241 31.823 0.046 0.000 0.952 55 V HN 0.530 8.796 8.190 0.127 0.000 0.485 56 L N 3.552 124.822 121.223 0.078 0.000 2.341 56 L HA 0.964 nan 4.340 nan 0.000 0.267 56 L C -1.666 175.254 176.870 0.083 0.000 1.009 56 L CA -1.700 53.202 54.840 0.102 0.000 0.819 56 L CB 3.022 45.168 42.059 0.144 0.000 1.323 56 L HN 0.037 8.306 8.230 0.065 0.000 0.425 57 T N 1.240 115.866 114.554 0.121 0.000 2.909 57 T HA 0.715 nan 4.350 nan 0.000 0.299 57 T C -1.651 173.156 174.700 0.177 0.000 1.073 57 T CA -1.186 60.978 62.100 0.106 0.000 0.999 57 T CB 3.141 72.052 68.868 0.072 0.000 1.098 57 T HN -0.131 8.205 8.240 0.159 0.000 0.477 58 G N 2.716 111.618 108.800 0.170 0.000 2.634 58 G HA2 0.755 nan 3.960 nan 0.000 0.309 58 G HA3 0.755 nan 3.960 nan 0.000 0.309 58 G C -2.786 172.223 174.900 0.182 0.000 1.299 58 G CA 0.490 45.724 45.100 0.223 0.000 0.798 58 G HN 0.132 8.497 8.290 0.125 0.000 0.490 59 R N -2.786 117.838 120.500 0.206 0.000 2.774 59 R HA 1.033 nan 4.340 nan 0.000 0.272 59 R C -2.054 174.406 176.300 0.267 0.000 1.000 59 R CA -2.169 54.039 56.100 0.181 0.000 0.906 59 R CB 4.912 35.266 30.300 0.090 0.000 1.227 59 R HN 0.187 8.601 8.270 0.240 0.000 0.468 60 Y N -2.765 117.561 120.300 0.044 0.000 2.615 60 Y HA 0.567 nan 4.550 nan 0.000 0.341 60 Y C -2.021 173.898 175.900 0.031 0.000 1.089 60 Y CA -2.613 55.513 58.100 0.043 0.000 1.049 60 Y CB 2.062 40.532 38.460 0.017 0.000 1.296 60 Y HN 0.342 8.643 8.280 0.034 0.000 0.470 61 D N 1.509 121.908 120.400 -0.001 0.000 2.338 61 D HA -0.015 nan 4.640 nan 0.000 0.255 61 D C 0.027 176.207 176.300 -0.200 0.000 1.237 61 D CA -0.168 53.775 54.000 -0.095 0.000 0.883 61 D CB 0.097 40.920 40.800 0.040 0.000 1.087 61 D HN -0.166 8.319 8.370 0.192 0.000 0.485 62 S N 5.308 120.755 115.700 -0.422 0.000 2.593 62 S HA -0.085 nan 4.470 nan 0.000 0.217 62 S C 0.005 174.567 174.600 -0.063 0.000 0.966 62 S CA 0.547 58.553 58.200 -0.324 0.000 0.914 62 S CB 0.573 63.520 63.200 -0.422 0.000 0.776 62 S HN 0.142 8.198 8.310 -0.425 0.000 0.523 63 A N 2.076 124.874 122.820 -0.037 0.000 3.317 63 A HA 0.475 nan 4.320 nan 0.000 0.307 63 A C -2.598 175.005 177.584 0.031 0.000 1.003 63 A CA -1.757 50.284 52.037 0.006 0.000 0.882 63 A CB 0.352 19.346 19.000 -0.011 0.000 1.136 63 A HN -0.594 7.720 8.150 -0.063 -0.201 0.488 64 P HA 0.038 nan 4.420 nan 0.000 0.274 64 P C -1.245 176.092 177.300 0.062 0.000 1.260 64 P CA -0.423 62.723 63.100 0.077 0.000 0.793 64 P CB 1.064 32.838 31.700 0.123 0.000 1.048 65 A N -0.393 122.463 122.820 0.059 0.000 2.407 65 A HA 0.124 nan 4.320 nan 0.000 0.248 65 A C 1.377 178.991 177.584 0.051 0.000 1.082 65 A CA 0.094 52.160 52.037 0.047 0.000 0.785 65 A CB 0.896 19.921 19.000 0.042 0.000 1.020 65 A HN 0.286 8.476 8.150 0.068 0.000 0.489 66 T N -3.550 111.029 114.554 0.042 0.000 3.160 66 T HA 0.006 nan 4.350 nan 0.000 0.257 66 T C -0.486 174.237 174.700 0.037 0.000 1.147 66 T CA 0.460 62.584 62.100 0.041 0.000 1.064 66 T CB -0.489 68.399 68.868 0.033 0.000 0.949 66 T HN 0.380 8.642 8.240 0.035 0.000 0.526 67 D N 0.431 120.853 120.400 0.036 0.000 2.475 67 D HA 0.211 nan 4.640 nan 0.000 0.286 67 D C 0.730 177.051 176.300 0.034 0.000 1.205 67 D CA -0.901 53.118 54.000 0.031 0.000 1.092 67 D CB -0.103 40.714 40.800 0.028 0.000 1.147 67 D HN -0.174 8.095 8.370 0.039 0.123 0.575 68 G N -2.738 106.079 108.800 0.028 0.000 3.424 68 G HA2 0.031 nan 3.960 nan 0.000 0.263 68 G HA3 0.031 nan 3.960 nan 0.000 0.263 68 G C -0.715 174.202 174.900 0.029 0.000 1.310 68 G CA -0.238 44.878 45.100 0.026 0.000 1.089 68 G HN 0.008 8.313 8.290 0.025 0.000 0.534 69 S N 1.890 117.613 115.700 0.038 0.000 2.592 69 S HA -0.009 nan 4.470 nan 0.000 0.271 69 S C 0.420 175.053 174.600 0.056 0.000 1.326 69 S CA 0.272 58.498 58.200 0.044 0.000 1.024 69 S CB 1.120 64.349 63.200 0.048 0.000 0.921 69 S HN -0.698 7.757 8.310 0.042 -0.120 0.527 70 G N 0.664 109.498 108.800 0.058 0.000 2.634 70 G HA2 0.043 nan 3.960 nan 0.000 0.255 70 G HA3 0.043 nan 3.960 nan 0.000 0.255 70 G C -0.962 174.017 174.900 0.133 0.000 1.205 70 G CA -0.450 44.699 45.100 0.081 0.000 0.884 70 G HN 0.130 8.448 8.290 0.047 0.000 0.549 71 T N 3.857 118.537 114.554 0.211 0.000 2.733 71 T HA 0.164 nan 4.350 nan 0.000 0.294 71 T C -0.720 174.111 174.700 0.219 0.000 0.956 71 T CA 0.075 62.320 62.100 0.242 0.000 0.987 71 T CB 0.686 69.762 68.868 0.346 0.000 0.920 71 T HN 0.097 8.484 8.240 0.245 0.000 0.470 72 A N 7.786 130.707 122.820 0.170 0.000 2.425 72 A HA 0.746 nan 4.320 nan 0.000 0.249 72 A C -1.767 175.931 177.584 0.190 0.000 1.084 72 A CA 0.110 52.238 52.037 0.152 0.000 0.781 72 A CB 0.517 19.580 19.000 0.106 0.000 1.019 72 A HN 0.677 8.916 8.150 0.149 0.000 0.490 73 L N -3.951 117.389 121.223 0.195 0.000 2.654 73 L HA 1.095 nan 4.340 nan 0.000 0.257 73 L C -1.512 175.489 176.870 0.219 0.000 1.093 73 L CA -1.300 53.684 54.840 0.241 0.000 0.903 73 L CB 2.872 45.101 42.059 0.284 0.000 1.520 73 L HN 0.494 8.828 8.230 0.173 0.000 0.402 74 G N -3.607 105.355 108.800 0.271 0.000 2.632 74 G HA2 0.695 nan 3.960 nan 0.000 0.292 74 G HA3 0.695 nan 3.960 nan 0.000 0.292 74 G C -3.425 171.684 174.900 0.348 0.000 1.465 74 G CA 0.922 46.139 45.100 0.196 0.000 0.824 74 G HN 0.030 8.504 8.290 0.306 0.000 0.509 75 W N -2.449 118.905 121.300 0.091 0.000 3.025 75 W HA 0.794 nan 4.660 nan 0.000 0.343 75 W C -2.595 174.005 176.519 0.135 0.000 1.246 75 W CA -1.808 55.579 57.345 0.069 0.000 1.178 75 W CB 1.567 31.026 29.460 -0.002 0.000 1.463 75 W HN 0.357 8.419 8.180 -0.196 0.000 0.578 76 T N 0.370 115.084 114.554 0.266 0.000 2.876 76 T HA 0.715 nan 4.350 nan 0.000 0.289 76 T C -1.896 172.882 174.700 0.130 0.000 1.014 76 T CA -0.412 61.764 62.100 0.126 0.000 0.986 76 T CB 2.541 71.436 68.868 0.045 0.000 1.021 76 T HN 0.413 8.846 8.240 0.323 0.000 0.458 77 V N 3.279 123.171 119.914 -0.037 0.000 2.487 77 V HA 0.623 nan 4.120 nan 0.000 0.298 77 V C -1.877 173.880 176.094 -0.561 0.000 1.028 77 V CA -1.205 60.883 62.300 -0.353 0.000 0.860 77 V CB 2.746 34.114 31.823 -0.758 0.000 0.991 77 V HN 0.736 8.890 8.190 -0.061 0.000 0.427 78 A N 5.519 128.114 122.820 -0.376 0.000 2.301 78 A HA 0.492 nan 4.320 nan 0.000 0.298 78 A C -0.123 177.257 177.584 -0.340 0.000 1.185 78 A CA -1.790 50.089 52.037 -0.265 0.000 0.830 78 A CB 1.269 20.231 19.000 -0.065 0.000 1.112 78 A HN 0.546 8.547 8.150 -0.248 0.000 0.508 79 W N 5.020 126.269 121.300 -0.085 0.000 1.694 79 W HA -0.063 nan 4.660 nan 0.000 0.425 79 W C -1.477 175.083 176.519 0.068 0.000 0.615 79 W CA -1.241 55.963 57.345 -0.235 0.000 2.237 79 W CB -0.624 28.637 29.460 -0.332 0.000 1.478 79 W HN 0.616 8.814 8.180 0.031 0.000 0.427 80 K N 1.169 121.788 120.400 0.364 0.000 2.471 80 K HA 0.511 nan 4.320 nan 0.000 0.252 80 K C -1.886 174.898 176.600 0.307 0.000 0.938 80 K CA -0.949 55.524 56.287 0.310 0.000 0.796 80 K CB 2.379 34.963 32.500 0.140 0.000 1.161 80 K HN -0.252 8.104 8.250 0.300 0.074 0.425 81 N N 5.385 124.188 118.700 0.171 0.000 3.379 81 N HA 0.261 nan 4.740 nan 0.000 0.350 81 N C -0.410 175.012 175.510 -0.147 0.000 1.553 81 N CA -1.440 51.565 53.050 -0.075 0.000 0.712 81 N CB 0.673 38.943 38.487 -0.362 0.000 1.880 81 N HN 0.754 9.262 8.380 0.215 0.000 0.648 82 N N -1.581 116.910 118.700 -0.349 0.000 2.521 82 N HA 0.055 nan 4.740 nan 0.000 0.188 82 N C -0.091 174.958 175.510 -0.768 0.000 1.146 82 N CA 2.139 54.856 53.050 -0.555 0.000 0.893 82 N CB 0.090 38.154 38.487 -0.706 0.000 0.975 82 N HN 0.132 8.306 8.380 -0.343 0.000 0.451 83 Y N -2.358 117.922 120.300 -0.032 0.000 2.535 83 Y HA 0.120 nan 4.550 nan 0.000 0.264 83 Y C -0.472 175.444 175.900 0.026 0.000 1.087 83 Y CA 0.844 58.939 58.100 -0.008 0.000 1.285 83 Y CB 1.997 40.443 38.460 -0.022 0.000 1.200 83 Y HN -0.403 7.964 8.280 -0.240 -0.231 0.514 84 R N -1.570 119.022 120.500 0.152 0.000 2.663 84 R HA 0.283 nan 4.340 nan 0.000 0.267 84 R C -3.067 173.326 176.300 0.154 0.000 1.038 84 R CA -0.614 55.582 56.100 0.161 0.000 0.886 84 R CB 3.485 33.928 30.300 0.238 0.000 1.249 84 R HN -0.287 8.285 8.270 0.114 -0.234 0.463 85 N N 3.239 121.962 118.700 0.040 0.000 2.519 85 N HA 0.298 nan 4.740 nan 0.000 0.286 85 N C -0.828 174.540 175.510 -0.236 0.000 1.079 85 N CA -0.104 52.904 53.050 -0.070 0.000 0.878 85 N CB 0.892 39.269 38.487 -0.183 0.000 1.375 85 N HN 0.125 8.509 8.380 0.006 0.000 0.514 86 A N 2.502 125.265 122.820 -0.094 0.000 2.251 86 A HA 0.038 nan 4.320 nan 0.000 0.209 86 A C 0.240 177.778 177.584 -0.076 0.000 1.187 86 A CA 0.274 52.249 52.037 -0.103 0.000 0.823 86 A CB 0.635 19.605 19.000 -0.050 0.000 0.846 86 A HN 0.734 8.924 8.150 0.067 0.000 0.486 87 H N -2.092 117.031 119.070 0.089 0.000 2.677 87 H HA -0.406 nan 4.556 nan 0.000 0.321 87 H C -1.615 173.747 175.328 0.057 0.000 1.171 87 H CA 0.959 57.044 56.048 0.062 0.000 1.139 87 H CB -3.021 26.761 29.762 0.033 0.000 1.515 87 H HN 0.098 8.505 8.280 -0.222 -0.260 0.423 88 S N -4.678 111.129 115.700 0.179 0.000 2.588 88 S HA 0.886 nan 4.470 nan 0.000 0.269 88 S C -2.735 172.009 174.600 0.241 0.000 1.157 88 S CA -1.084 57.216 58.200 0.167 0.000 0.824 88 S CB 4.151 67.415 63.200 0.106 0.000 1.126 88 S HN -0.193 8.231 8.310 0.190 0.000 0.464 89 A N -1.578 121.344 122.820 0.171 0.000 2.520 89 A HA 0.728 nan 4.320 nan 0.000 0.298 89 A C -2.532 175.061 177.584 0.016 0.000 1.051 89 A CA -0.327 51.739 52.037 0.048 0.000 0.690 89 A CB 3.603 22.587 19.000 -0.026 0.000 1.281 89 A HN 0.409 8.627 8.150 0.114 0.000 0.402 90 T N 3.148 117.645 114.554 -0.096 0.000 2.856 90 T HA 0.790 nan 4.350 nan 0.000 0.283 90 T C -1.245 173.224 174.700 -0.384 0.000 1.008 90 T CA -1.125 60.779 62.100 -0.326 0.000 0.997 90 T CB 2.346 70.785 68.868 -0.715 0.000 0.992 90 T HN 0.607 8.711 8.240 -0.228 0.000 0.454 91 T N 0.410 114.741 114.554 -0.371 0.000 2.841 91 T HA 0.773 nan 4.350 nan 0.000 0.283 91 T C -1.308 173.177 174.700 -0.359 0.000 1.000 91 T CA -2.408 59.538 62.100 -0.256 0.000 0.977 91 T CB 1.867 70.660 68.868 -0.125 0.000 0.979 91 T HN 0.510 8.561 8.240 -0.315 0.000 0.446 92 W N 3.335 124.255 121.300 -0.633 0.000 2.429 92 W HA 0.572 nan 4.660 nan 0.000 0.314 92 W C -1.467 174.728 176.519 -0.540 0.000 1.062 92 W CA -1.576 55.352 57.345 -0.696 0.000 1.211 92 W CB 2.225 30.782 29.460 -1.505 0.000 1.305 92 W HN 0.938 8.942 8.180 -0.294 0.000 0.476 93 S N 2.687 118.348 115.700 -0.065 0.000 2.478 93 S HA 0.786 nan 4.470 nan 0.000 0.312 93 S C -1.238 173.389 174.600 0.045 0.000 1.094 93 S CA -1.382 56.810 58.200 -0.013 0.000 1.081 93 S CB 1.352 64.548 63.200 -0.006 0.000 1.007 93 S HN 0.663 8.965 8.310 -0.013 0.000 0.475 94 G N 3.490 112.341 108.800 0.085 0.000 2.500 94 G HA2 0.603 nan 3.960 nan 0.000 0.299 94 G HA3 0.603 nan 3.960 nan 0.000 0.299 94 G C -3.421 171.566 174.900 0.145 0.000 1.242 94 G CA 0.839 46.014 45.100 0.125 0.000 0.859 94 G HN 0.408 8.754 8.290 0.094 0.000 0.481 95 Q N -3.301 116.593 119.800 0.158 0.000 2.340 95 Q HA 0.688 nan 4.340 nan 0.000 0.276 95 Q C -2.315 173.796 176.000 0.185 0.000 1.048 95 Q CA -2.057 53.848 55.803 0.169 0.000 0.832 95 Q CB 4.352 33.165 28.738 0.126 0.000 1.373 95 Q HN 0.092 8.457 8.270 0.159 0.000 0.409 96 Y N 3.216 123.558 120.300 0.069 0.000 2.316 96 Y HA 0.395 nan 4.550 nan 0.000 0.331 96 Y C -2.417 173.536 175.900 0.088 0.000 1.083 96 Y CA -0.516 57.613 58.100 0.049 0.000 1.206 96 Y CB 1.346 39.813 38.460 0.012 0.000 1.195 96 Y HN 0.569 9.041 8.280 0.320 0.000 0.497 97 V N 8.887 128.482 119.914 -0.531 0.000 2.407 97 V HA 0.397 nan 4.120 nan 0.000 0.291 97 V C -0.924 174.723 176.094 -0.745 0.000 1.018 97 V CA -1.249 60.780 62.300 -0.452 0.000 0.842 97 V CB 1.478 33.207 31.823 -0.156 0.000 0.996 97 V HN 0.699 8.611 8.190 -0.463 0.000 0.426 98 G N 3.800 112.192 108.800 -0.680 0.000 2.563 98 G HA2 0.548 nan 3.960 nan 0.000 0.283 98 G HA3 0.548 nan 3.960 nan 0.000 0.283 98 G C -0.889 173.943 174.900 -0.114 0.000 1.309 98 G CA -0.867 44.001 45.100 -0.388 0.000 1.022 98 G HN 0.321 8.360 8.290 -0.418 0.000 0.501 99 G N -1.497 107.300 108.800 -0.005 0.000 2.280 99 G HA2 -0.189 nan 3.960 nan 0.000 0.277 99 G HA3 -0.189 nan 3.960 nan 0.000 0.277 99 G C -0.779 174.131 174.900 0.017 0.000 1.288 99 G CA -0.599 44.506 45.100 0.009 0.000 1.075 99 G HN -0.208 8.114 8.290 0.053 0.000 0.480 100 A N 1.430 124.256 122.820 0.010 0.000 1.854 100 A HA -0.121 nan 4.320 nan 0.000 0.214 100 A C 0.738 178.323 177.584 0.002 0.000 1.192 100 A CA 1.482 53.523 52.037 0.006 0.000 0.611 100 A CB 0.105 19.110 19.000 0.007 0.000 0.832 100 A HN 0.236 8.391 8.150 0.008 0.000 0.442 101 E N -0.095 120.110 120.200 0.009 0.000 2.026 101 E HA 0.036 nan 4.350 nan 0.000 0.253 101 E C -1.632 174.984 176.600 0.025 0.000 1.056 101 E CA -1.213 55.198 56.400 0.019 0.000 0.927 101 E CB -0.789 28.928 29.700 0.029 0.000 1.172 101 E HN 0.085 8.451 8.360 0.009 0.000 0.445 102 A N 3.759 126.596 122.820 0.029 0.000 2.401 102 A HA 0.079 nan 4.320 nan 0.000 0.259 102 A C -1.054 176.668 177.584 0.231 0.000 1.103 102 A CA 0.168 52.253 52.037 0.079 0.000 0.789 102 A CB 1.031 20.121 19.000 0.150 0.000 1.035 102 A HN -0.094 8.056 8.150 0.000 0.000 0.491 103 R N -0.274 120.368 120.500 0.237 0.000 2.725 103 R HA 0.749 nan 4.340 nan 0.000 0.277 103 R C -2.151 174.303 176.300 0.258 0.000 0.987 103 R CA -2.146 54.156 56.100 0.337 0.000 0.901 103 R CB 4.533 34.942 30.300 0.182 0.000 1.207 103 R HN 0.477 8.761 8.270 0.023 0.000 0.463 104 I N 1.999 122.724 120.570 0.258 0.000 2.382 104 I HA 0.328 nan 4.170 nan 0.000 0.286 104 I C -1.672 174.630 176.117 0.309 0.000 1.002 104 I CA -0.980 60.416 61.300 0.161 0.000 1.135 104 I CB 2.168 40.108 38.000 -0.099 0.000 1.288 104 I HN 0.459 8.912 8.210 0.404 0.000 0.448 105 N N 9.135 127.978 118.700 0.238 0.000 2.425 105 N HA 0.642 nan 4.740 nan 0.000 0.268 105 N C -1.310 174.350 175.510 0.249 0.000 0.991 105 N CA -1.067 52.123 53.050 0.234 0.000 0.931 105 N CB 1.665 40.241 38.487 0.148 0.000 1.130 105 N HN 0.454 8.946 8.380 0.187 0.000 0.493 106 T N -0.147 114.595 114.554 0.314 0.000 2.916 106 T HA 0.763 nan 4.350 nan 0.000 0.292 106 T C -1.124 173.722 174.700 0.243 0.000 1.064 106 T CA -2.089 60.191 62.100 0.300 0.000 1.011 106 T CB 3.117 72.270 68.868 0.475 0.000 1.152 106 T HN 0.601 9.052 8.240 0.352 0.000 0.510 107 Q N 0.022 119.908 119.800 0.144 0.000 2.387 107 Q HA 0.841 nan 4.340 nan 0.000 0.273 107 Q C -1.576 174.426 176.000 0.003 0.000 1.089 107 Q CA -1.283 54.523 55.803 0.004 0.000 0.824 107 Q CB 4.622 33.322 28.738 -0.064 0.000 1.367 107 Q HN 0.388 8.732 8.270 0.124 0.000 0.443 108 W N -2.536 118.656 121.300 -0.179 0.000 3.031 108 W HA 0.888 nan 4.660 nan 0.000 0.337 108 W C -2.698 173.632 176.519 -0.315 0.000 1.187 108 W CA -2.176 54.928 57.345 -0.401 0.000 1.166 108 W CB 3.308 32.261 29.460 -0.844 0.000 1.437 108 W HN 0.859 8.578 8.180 -0.612 0.094 0.551 109 L N -0.473 120.803 121.223 0.089 0.000 2.381 109 L HA 0.714 nan 4.340 nan 0.000 0.274 109 L C -2.053 174.861 176.870 0.073 0.000 0.988 109 L CA -1.060 53.824 54.840 0.074 0.000 0.824 109 L CB 2.487 44.529 42.059 -0.028 0.000 1.263 109 L HN 0.520 8.722 8.230 -0.048 0.000 0.410 110 L N 5.085 126.397 121.223 0.148 0.000 2.318 110 L HA 0.603 nan 4.340 nan 0.000 0.277 110 L C -1.853 175.024 176.870 0.011 0.000 1.008 110 L CA -1.240 53.608 54.840 0.014 0.000 0.846 110 L CB 2.672 44.706 42.059 -0.041 0.000 1.220 110 L HN 0.812 9.062 8.230 0.208 0.105 0.423 111 T N 9.269 123.821 114.554 -0.003 0.000 2.795 111 T HA 0.488 nan 4.350 nan 0.000 0.282 111 T C -1.050 173.653 174.700 0.005 0.000 0.980 111 T CA -0.542 61.555 62.100 -0.006 0.000 1.012 111 T CB 1.400 70.264 68.868 -0.007 0.000 0.936 111 T HN 0.785 9.021 8.240 -0.007 0.000 0.457 112 S N 5.918 121.611 115.700 -0.012 0.000 2.565 112 S HA 0.522 nan 4.470 nan 0.000 0.290 112 S C -0.202 174.400 174.600 0.002 0.000 1.150 112 S CA -0.435 57.766 58.200 0.002 0.000 1.058 112 S CB 1.617 64.802 63.200 -0.026 0.000 1.032 112 S HN 0.299 8.591 8.310 -0.031 0.000 0.510 113 G N 1.439 110.256 108.800 0.028 0.000 2.378 113 G HA2 -0.022 nan 3.960 nan 0.000 0.255 113 G HA3 -0.022 nan 3.960 nan 0.000 0.255 113 G C -1.374 173.512 174.900 -0.024 0.000 1.270 113 G CA 0.592 45.694 45.100 0.002 0.000 0.876 113 G HN 0.187 8.518 8.290 0.068 0.000 0.521 114 T N -1.624 112.908 114.554 -0.036 0.000 2.865 114 T HA 0.298 nan 4.350 nan 0.000 0.294 114 T C -0.479 174.199 174.700 -0.037 0.000 1.119 114 T CA -1.108 60.963 62.100 -0.049 0.000 1.007 114 T CB 1.399 70.220 68.868 -0.077 0.000 1.225 114 T HN -0.185 8.037 8.240 -0.030 0.000 0.515 115 T N -1.767 112.768 114.554 -0.032 0.000 2.860 115 T HA 0.067 nan 4.350 nan 0.000 0.299 115 T C 1.531 176.229 174.700 -0.002 0.000 1.045 115 T CA -0.751 61.340 62.100 -0.015 0.000 1.071 115 T CB 1.335 70.198 68.868 -0.008 0.000 0.985 115 T HN 0.185 8.402 8.240 -0.039 0.000 0.537 116 E N 1.452 121.659 120.200 0.011 0.000 2.160 116 E HA -0.318 nan 4.350 nan 0.000 0.195 116 E C 2.080 178.715 176.600 0.058 0.000 0.991 116 E CA 2.714 59.131 56.400 0.028 0.000 0.810 116 E CB -0.286 29.430 29.700 0.026 0.000 0.742 116 E HN 0.566 8.930 8.360 0.007 0.000 0.466 117 A N -1.534 121.323 122.820 0.062 0.000 2.066 117 A HA -0.101 nan 4.320 nan 0.000 0.218 117 A C 0.768 178.450 177.584 0.163 0.000 1.157 117 A CA 2.153 54.256 52.037 0.111 0.000 0.670 117 A CB -0.490 18.563 19.000 0.087 0.000 0.804 117 A HN 0.211 8.374 8.150 0.042 0.013 0.453 118 N N -3.428 115.302 118.700 0.049 0.000 2.270 118 N HA 0.109 nan 4.740 nan 0.000 0.198 118 N C 0.716 176.111 175.510 -0.191 0.000 1.117 118 N CA -0.223 52.771 53.050 -0.093 0.000 0.845 118 N CB 0.342 38.752 38.487 -0.129 0.000 0.980 118 N HN -0.513 7.738 8.380 0.022 0.143 0.486 119 A N 1.193 123.999 122.820 -0.023 0.000 2.019 119 A HA -0.143 nan 4.320 nan 0.000 0.219 119 A C 1.252 178.830 177.584 -0.011 0.000 1.164 119 A CA 3.296 55.319 52.037 -0.024 0.000 0.644 119 A CB -0.813 18.207 19.000 0.034 0.000 0.805 119 A HN -0.302 7.702 8.150 0.055 0.179 0.449 120 W N -4.503 116.794 121.300 -0.005 0.000 2.364 120 W HA -0.241 nan 4.660 nan 0.000 0.281 120 W C 0.376 176.891 176.519 -0.007 0.000 1.219 120 W CA 1.216 58.557 57.345 -0.007 0.000 1.220 120 W CB -0.732 28.723 29.460 -0.008 0.000 1.127 120 W HN -0.227 8.113 8.180 0.298 0.019 0.556 121 K N -0.808 119.141 120.400 -0.751 0.000 2.699 121 K HA 0.239 nan 4.320 nan 0.000 0.210 121 K C 0.591 176.961 176.600 -0.384 0.000 1.076 121 K CA -0.537 55.307 56.287 -0.737 0.000 1.109 121 K CB -0.199 31.453 32.500 -1.413 0.000 0.862 121 K HN -0.572 7.106 8.250 -0.889 0.040 0.470 122 S N -0.312 115.252 115.700 -0.227 0.000 2.470 122 S HA -0.043 nan 4.470 nan 0.000 0.225 122 S C -0.713 173.836 174.600 -0.086 0.000 1.006 122 S CA 2.022 60.139 58.200 -0.139 0.000 0.934 122 S CB 1.182 64.330 63.200 -0.087 0.000 0.778 122 S HN -0.268 7.865 8.310 -0.177 0.071 0.517 123 T N 3.699 118.211 114.554 -0.069 0.000 2.809 123 T HA 0.407 nan 4.350 nan 0.000 0.284 123 T C -0.900 173.787 174.700 -0.021 0.000 0.992 123 T CA -0.125 61.956 62.100 -0.032 0.000 0.957 123 T CB 1.672 70.528 68.868 -0.021 0.000 0.942 123 T HN -0.545 7.649 8.240 -0.078 0.000 0.439 124 L N 7.423 128.658 121.223 0.021 0.000 2.379 124 L HA 0.419 nan 4.340 nan 0.000 0.269 124 L C -1.242 175.622 176.870 -0.010 0.000 1.084 124 L CA -0.724 54.141 54.840 0.042 0.000 0.802 124 L CB 1.963 44.120 42.059 0.162 0.000 1.175 124 L HN 0.650 8.903 8.230 0.039 0.000 0.448 125 V N 0.913 120.681 119.914 -0.242 0.000 2.823 125 V HA 0.633 nan 4.120 nan 0.000 0.312 125 V C -1.321 174.161 176.094 -1.021 0.000 1.072 125 V CA -2.061 59.924 62.300 -0.525 0.000 0.937 125 V CB 2.996 34.643 31.823 -0.294 0.000 1.013 125 V HN 0.028 8.096 8.190 -0.204 0.000 0.430 126 G N 4.522 112.278 108.800 -1.739 0.000 2.634 126 G HA2 0.350 nan 3.960 nan 0.000 0.309 126 G HA3 0.350 nan 3.960 nan 0.000 0.309 126 G C -3.636 170.492 174.900 -1.288 0.000 1.299 126 G CA 0.319 44.434 45.100 -1.640 0.000 0.798 126 G HN 0.242 7.547 8.290 -1.640 0.000 0.490 127 H N -4.641 114.038 119.070 -0.651 0.000 3.029 127 H HA 0.565 nan 4.556 nan 0.000 0.358 127 H C -1.883 173.560 175.328 0.191 0.000 1.129 127 H CA -1.698 54.239 56.048 -0.186 0.000 1.230 127 H CB 3.412 33.104 29.762 -0.117 0.000 1.827 127 H HN 0.017 7.818 8.280 -0.798 0.000 0.530 128 D N 1.675 122.322 120.400 0.413 0.000 2.619 128 D HA 0.386 nan 4.640 nan 0.000 0.241 128 D C -1.180 175.215 176.300 0.159 0.000 1.087 128 D CA -0.797 53.360 54.000 0.261 0.000 0.851 128 D CB 3.777 44.747 40.800 0.284 0.000 1.474 128 D HN -0.184 8.477 8.370 0.485 0.000 0.478 129 T N 3.478 118.026 114.554 -0.009 0.000 2.792 129 T HA 0.638 nan 4.350 nan 0.000 0.280 129 T C -1.487 173.166 174.700 -0.078 0.000 0.990 129 T CA -0.566 61.579 62.100 0.075 0.000 0.960 129 T CB 1.522 70.468 68.868 0.131 0.000 0.939 129 T HN 0.453 8.990 8.240 -0.061 -0.333 0.439 130 F N 5.443 125.541 119.950 0.248 0.000 2.436 130 F HA 0.530 nan 4.527 nan 0.000 0.340 130 F C -0.553 175.455 175.800 0.346 0.000 1.113 130 F CA -1.482 56.692 58.000 0.291 0.000 1.022 130 F CB 2.531 41.695 39.000 0.273 0.000 1.128 130 F HN 0.720 9.304 8.300 0.473 0.000 0.466 131 T N 5.995 120.700 114.554 0.252 0.000 2.823 131 T HA 0.424 nan 4.350 nan 0.000 0.279 131 T C -1.571 172.788 174.700 -0.568 0.000 0.998 131 T CA -0.816 61.251 62.100 -0.056 0.000 0.994 131 T CB 1.525 70.363 68.868 -0.050 0.000 0.960 131 T HN 0.880 9.179 8.240 0.098 0.000 0.448 132 K N 5.806 125.812 120.400 -0.657 0.000 2.218 132 K HA 0.473 nan 4.320 nan 0.000 0.276 132 K C -0.260 175.974 176.600 -0.610 0.000 1.022 132 K CA -0.569 55.002 56.287 -1.194 0.000 0.946 132 K CB 1.185 32.765 32.500 -1.533 0.000 1.000 132 K HN -0.139 7.884 8.250 -0.379 0.000 0.468 133 V N 3.522 123.175 119.914 -0.435 0.000 2.617 133 V HA 0.160 nan 4.120 nan 0.000 0.298 133 V C 0.009 175.999 176.094 -0.173 0.000 1.048 133 V CA -2.092 60.163 62.300 -0.075 0.000 0.964 133 V CB 0.648 32.535 31.823 0.107 0.000 1.004 133 V HN 0.514 8.356 8.190 -0.579 0.000 0.466 134 K N 4.182 124.527 120.400 -0.092 0.000 2.264 134 K HA -0.106 nan 4.320 nan 0.000 0.262 134 K C -0.766 175.771 176.600 -0.106 0.000 1.247 134 K CA -1.299 54.932 56.287 -0.092 0.000 1.248 134 K CB -1.263 31.206 32.500 -0.051 0.000 0.825 134 K HN 0.308 8.536 8.250 -0.036 0.000 0.468 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.023 63.100 -0.129 0.000 0.800 135 P CB 0.000 31.615 31.700 -0.142 0.000 0.726