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 1q95_1_L DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.090 176.300 -0.350 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.228 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 T N 1.682 115.832 114.554 -0.673 0.000 3.365 2 T HA 0.370 4.720 4.350 -0.000 0.000 0.290 2 T C -1.144 173.301 174.700 -0.426 0.000 0.941 2 T CA -0.496 61.365 62.100 -0.398 0.000 1.522 2 T CB -0.016 68.739 68.868 -0.189 0.000 0.865 2 T HN 0.266 nan 8.240 nan 0.000 0.572 3 H N 1.049 120.140 119.070 0.035 0.000 2.528 3 H HA 0.343 4.899 4.556 -0.000 0.000 0.256 3 H C -0.239 175.106 175.328 0.028 0.000 1.204 3 H CA -0.574 55.495 56.048 0.035 0.000 0.955 3 H CB 0.558 30.348 29.762 0.046 0.000 1.817 3 H HN 0.409 nan 8.280 nan 0.000 0.579 4 D N -0.221 120.220 120.400 0.069 0.000 2.513 4 D HA 0.072 4.712 4.640 -0.000 0.000 0.222 4 D C 0.923 177.243 176.300 0.034 0.000 1.210 4 D CA -0.028 54.002 54.000 0.050 0.000 0.825 4 D CB 0.766 41.582 40.800 0.026 0.000 1.037 4 D HN 0.274 nan 8.370 nan 0.000 0.506 5 N N 0.422 119.144 118.700 0.036 0.000 2.463 5 N HA 0.014 4.754 4.740 -0.000 0.000 0.183 5 N C 0.300 175.829 175.510 0.032 0.000 1.064 5 N CA 0.383 53.448 53.050 0.025 0.000 0.879 5 N CB 1.136 39.633 38.487 0.017 0.000 1.148 5 N HN -0.083 nan 8.380 nan 0.000 0.451 6 K N 1.590 122.018 120.400 0.047 0.000 2.545 6 K HA 0.383 4.703 4.320 -0.000 0.000 0.252 6 K C 0.320 176.952 176.600 0.054 0.000 0.948 6 K CA -0.367 55.947 56.287 0.045 0.000 0.827 6 K CB 2.171 34.698 32.500 0.046 0.000 1.128 6 K HN -0.034 nan 8.250 nan 0.000 0.429 7 L N 1.791 123.038 121.223 0.039 0.000 2.257 7 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 7 L C 0.998 177.885 176.870 0.029 0.000 1.157 7 L CA 0.631 55.492 54.840 0.035 0.000 0.836 7 L CB -0.065 42.008 42.059 0.023 0.000 1.175 7 L HN 0.723 nan 8.230 nan 0.000 0.589 8 Q N -2.064 117.745 119.800 0.015 0.000 2.506 8 Q HA -0.155 4.185 4.340 -0.000 0.000 0.268 8 Q C -0.568 175.421 176.000 -0.018 0.000 1.002 8 Q CA -0.139 55.663 55.803 -0.002 0.000 1.052 8 Q CB -1.767 26.971 28.738 0.000 0.000 1.383 8 Q HN 0.375 nan 8.270 nan 0.000 0.537 9 V N 1.061 120.974 119.914 -0.000 0.000 2.975 9 V HA -0.161 3.959 4.120 -0.000 0.000 0.300 9 V C 0.967 177.016 176.094 -0.075 0.000 1.186 9 V CA 1.552 63.844 62.300 -0.013 0.000 1.311 9 V CB 0.468 32.317 31.823 0.043 0.000 0.917 9 V HN 0.260 nan 8.190 nan 0.000 0.512 10 E N 2.163 122.262 120.200 -0.168 0.000 3.626 10 E HA 0.466 4.816 4.350 -0.000 0.000 0.245 10 E C -0.296 176.200 176.600 -0.174 0.000 1.236 10 E CA -0.156 56.144 56.400 -0.167 0.000 1.072 10 E CB 1.200 30.787 29.700 -0.188 0.000 1.309 10 E HN 0.785 nan 8.360 nan 0.000 0.400 11 A N 2.568 125.340 122.820 -0.081 0.000 3.290 11 A HA 0.448 4.768 4.320 -0.000 0.000 0.297 11 A C -0.153 177.350 177.584 -0.135 0.000 1.285 11 A CA -0.147 51.862 52.037 -0.046 0.000 1.060 11 A CB -0.400 18.697 19.000 0.162 0.000 1.114 11 A HN 0.390 nan 8.150 nan 0.000 0.601 12 I N -0.169 120.304 120.570 -0.161 0.000 2.512 12 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 12 I C 0.235 176.253 176.117 -0.165 0.000 1.069 12 I CA -0.518 60.689 61.300 -0.155 0.000 1.056 12 I CB 2.376 40.319 38.000 -0.095 0.000 1.229 12 I HN 0.213 nan 8.210 nan 0.000 0.429 13 K N 5.040 125.330 120.400 -0.183 0.000 2.878 13 K HA 0.118 4.438 4.320 -0.000 0.000 0.242 13 K C 0.825 177.374 176.600 -0.084 0.000 0.985 13 K CA 0.071 56.277 56.287 -0.135 0.000 1.168 13 K CB -0.025 32.397 32.500 -0.130 0.000 0.993 13 K HN 0.363 nan 8.250 nan 0.000 0.476 14 R N 0.336 120.784 120.500 -0.086 0.000 2.466 14 R HA 0.087 4.427 4.340 -0.000 0.000 0.279 14 R C 0.081 176.334 176.300 -0.078 0.000 0.976 14 R CA 0.020 56.079 56.100 -0.068 0.000 1.081 14 R CB 0.569 30.831 30.300 -0.062 0.000 1.215 14 R HN 0.411 nan 8.270 nan 0.000 0.546 15 G N 0.798 109.543 108.800 -0.093 0.000 3.055 15 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.654 15 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.654 15 G C -0.128 174.695 174.900 -0.129 0.000 1.134 15 G CA -0.368 44.661 45.100 -0.119 0.000 1.049 15 G HN 0.091 nan 8.290 nan 0.000 0.458 16 T N 1.239 115.708 114.554 -0.141 0.000 3.571 16 T HA 0.294 4.644 4.350 -0.000 0.000 0.292 16 T C 0.781 175.385 174.700 -0.160 0.000 0.994 16 T CA -0.052 61.962 62.100 -0.143 0.000 0.996 16 T CB 0.789 69.575 68.868 -0.136 0.000 1.185 16 T HN 0.982 nan 8.240 nan 0.000 0.482 17 V N 3.110 122.911 119.914 -0.189 0.000 2.479 17 V HA 0.033 4.153 4.120 -0.000 0.000 0.284 17 V C 0.896 176.871 176.094 -0.198 0.000 0.981 17 V CA 0.015 62.190 62.300 -0.209 0.000 1.139 17 V CB -0.931 30.730 31.823 -0.270 0.000 0.947 17 V HN 0.569 nan 8.190 nan 0.000 0.468 18 I N 5.251 125.701 120.570 -0.200 0.000 2.752 18 I HA 0.117 4.287 4.170 -0.000 0.000 0.287 18 I C 0.373 176.310 176.117 -0.299 0.000 1.188 18 I CA 0.645 61.776 61.300 -0.281 0.000 1.427 18 I CB 0.242 38.048 38.000 -0.325 0.000 1.365 18 I HN 0.597 nan 8.210 nan 0.000 0.585 19 D N 4.445 124.639 120.400 -0.342 0.000 2.846 19 D HA 0.116 4.756 4.640 -0.000 0.000 0.279 19 D C -0.517 175.675 176.300 -0.180 0.000 1.222 19 D CA -0.477 53.384 54.000 -0.231 0.000 0.769 19 D CB 0.314 41.014 40.800 -0.167 0.000 1.299 19 D HN 0.427 nan 8.370 nan 0.000 0.537 20 H N 1.251 120.302 119.070 -0.031 0.000 3.187 20 H HA 0.063 4.619 4.556 -0.000 0.000 0.286 20 H C 0.695 176.013 175.328 -0.016 0.000 0.944 20 H CA 0.710 56.745 56.048 -0.021 0.000 1.429 20 H CB 0.749 30.504 29.762 -0.011 0.000 1.483 20 H HN 0.344 nan 8.280 nan 0.000 0.555 21 I N 6.508 127.135 120.570 0.094 0.000 2.778 21 I HA 0.138 4.308 4.170 -0.000 0.000 0.285 21 I C -1.866 174.282 176.117 0.052 0.000 1.236 21 I CA -1.671 59.661 61.300 0.054 0.000 1.089 21 I CB 1.357 39.370 38.000 0.022 0.000 1.601 21 I HN 0.201 nan 8.210 nan 0.000 0.573 22 P HA -0.059 nan 4.420 nan 0.000 0.261 22 P C 0.339 177.658 177.300 0.032 0.000 1.288 22 P CA 0.573 63.693 63.100 0.034 0.000 0.751 22 P CB 0.064 31.777 31.700 0.022 0.000 1.103 23 A N -0.425 122.419 122.820 0.039 0.000 2.344 23 A HA 0.398 4.718 4.320 -0.000 0.000 0.307 23 A C 0.317 177.931 177.584 0.050 0.000 1.151 23 A CA -0.551 51.511 52.037 0.042 0.000 0.842 23 A CB 0.816 19.844 19.000 0.046 0.000 1.350 23 A HN -0.056 nan 8.150 nan 0.000 0.459 24 Q N -0.149 119.685 119.800 0.055 0.000 2.294 24 Q HA 0.235 4.575 4.340 -0.000 0.000 0.256 24 Q C -1.221 174.834 176.000 0.091 0.000 0.907 24 Q CA 0.235 56.080 55.803 0.069 0.000 0.954 24 Q CB -0.409 28.363 28.738 0.057 0.000 1.102 24 Q HN 0.460 nan 8.270 nan 0.000 0.429 25 I N 0.052 120.674 120.570 0.086 0.000 2.460 25 I HA 0.251 4.421 4.170 -0.000 0.000 0.277 25 I C 0.792 176.952 176.117 0.071 0.000 1.057 25 I CA -0.143 61.215 61.300 0.096 0.000 1.179 25 I CB 1.413 39.470 38.000 0.094 0.000 1.329 25 I HN 0.146 nan 8.210 nan 0.000 0.478 26 G N 3.634 112.498 108.800 0.106 0.000 2.906 26 G HA2 0.042 4.002 3.960 -0.000 0.000 0.200 26 G HA3 0.042 4.002 3.960 -0.000 0.000 0.200 26 G C 0.590 175.421 174.900 -0.115 0.000 1.101 26 G CA 0.180 45.254 45.100 -0.042 0.000 0.760 26 G HN 0.316 nan 8.290 nan 0.000 0.694 27 F N 1.331 121.275 119.950 -0.010 0.000 2.696 27 F HA 0.432 4.959 4.527 -0.000 0.000 0.296 27 F C 1.385 177.174 175.800 -0.018 0.000 1.181 27 F CA 0.283 58.274 58.000 -0.014 0.000 1.411 27 F CB 0.459 39.453 39.000 -0.011 0.000 1.014 27 F HN 0.057 nan 8.300 nan 0.000 0.512 28 K N -0.681 119.787 120.400 0.113 0.000 2.553 28 K HA 0.318 4.638 4.320 -0.000 0.000 0.205 28 K C 0.816 177.402 176.600 -0.023 0.000 1.168 28 K CA 0.140 56.456 56.287 0.047 0.000 1.043 28 K CB 0.751 33.291 32.500 0.066 0.000 0.967 28 K HN 0.291 nan 8.250 nan 0.000 0.585 29 L N 0.479 121.691 121.223 -0.019 0.000 3.039 29 L HA 0.286 4.626 4.340 -0.000 0.000 0.269 29 L C 0.892 177.741 176.870 -0.035 0.000 1.169 29 L CA 0.195 55.017 54.840 -0.031 0.000 0.986 29 L CB 0.692 42.732 42.059 -0.031 0.000 1.377 29 L HN 0.078 nan 8.230 nan 0.000 0.575 30 L N -1.646 119.554 121.223 -0.038 0.000 2.664 30 L HA 0.204 4.544 4.340 -0.000 0.000 0.233 30 L C 1.192 178.066 176.870 0.008 0.000 1.113 30 L CA 0.208 55.021 54.840 -0.044 0.000 0.896 30 L CB 0.545 42.545 42.059 -0.099 0.000 1.163 30 L HN 0.015 nan 8.230 nan 0.000 0.497 31 S N 0.550 116.262 115.700 0.021 0.000 2.561 31 S HA 0.385 4.855 4.470 -0.000 0.000 0.245 31 S C 0.700 175.310 174.600 0.017 0.000 1.001 31 S CA -0.092 58.122 58.200 0.022 0.000 1.002 31 S CB 0.228 63.441 63.200 0.021 0.000 0.805 31 S HN 0.224 nan 8.310 nan 0.000 0.458 32 L N -0.311 120.959 121.223 0.078 0.000 3.425 32 L HA 0.442 4.782 4.340 -0.000 0.000 0.330 32 L C -0.463 176.399 176.870 -0.014 0.000 1.317 32 L CA 0.058 54.900 54.840 0.003 0.000 0.940 32 L CB 0.126 42.096 42.059 -0.149 0.000 1.378 32 L HN 0.205 nan 8.230 nan 0.000 0.611 33 F N 0.718 120.642 119.950 -0.045 0.000 2.021 33 F HA 0.321 4.848 4.527 -0.000 0.000 0.211 33 F C 0.578 176.375 175.800 -0.005 0.000 1.258 33 F CA -0.189 57.801 58.000 -0.017 0.000 1.286 33 F CB 0.213 39.204 39.000 -0.015 0.000 1.870 33 F HN -0.184 nan 8.300 nan 0.000 0.187 34 K N 1.397 121.924 120.400 0.213 0.000 2.185 34 K HA 0.553 4.873 4.320 -0.000 0.000 0.269 34 K C -0.390 176.248 176.600 0.063 0.000 0.987 34 K CA -0.349 56.002 56.287 0.107 0.000 0.865 34 K CB 2.147 34.712 32.500 0.107 0.000 1.090 34 K HN 0.318 nan 8.250 nan 0.000 0.450 35 L N 1.242 122.488 121.223 0.039 0.000 2.504 35 L HA 0.077 4.417 4.340 -0.000 0.000 0.170 35 L C 0.559 177.443 176.870 0.022 0.000 1.382 35 L CA 0.114 54.969 54.840 0.025 0.000 3.039 35 L CB 0.122 42.191 42.059 0.017 0.000 2.961 35 L HN 0.717 nan 8.230 nan 0.000 1.046 36 T N 0.546 115.110 114.554 0.017 0.000 2.845 36 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 36 T C -0.505 174.204 174.700 0.015 0.000 0.980 36 T CA -0.222 61.886 62.100 0.013 0.000 1.071 36 T CB 1.161 70.035 68.868 0.009 0.000 0.941 36 T HN 0.284 nan 8.240 nan 0.000 0.487 37 E N 1.269 121.476 120.200 0.013 0.000 2.352 37 E HA 0.253 4.603 4.350 -0.000 0.000 0.280 37 E C -0.547 176.058 176.600 0.008 0.000 0.930 37 E CA -0.740 55.667 56.400 0.013 0.000 0.765 37 E CB 1.362 31.072 29.700 0.016 0.000 1.219 37 E HN 0.648 nan 8.360 nan 0.000 0.434 38 T N 1.363 115.922 114.554 0.008 0.000 3.738 38 T HA 0.156 4.506 4.350 -0.000 0.000 0.231 38 T C -0.216 174.486 174.700 0.002 0.000 0.967 38 T CA 0.008 62.111 62.100 0.005 0.000 1.227 38 T CB -0.232 68.639 68.868 0.005 0.000 1.136 38 T HN 0.435 nan 8.240 nan 0.000 0.807 39 D N 2.266 122.666 120.400 0.000 0.000 2.983 39 D HA 0.041 4.681 4.640 -0.000 0.000 0.269 39 D C -1.432 174.863 176.300 -0.008 0.000 1.121 39 D CA -0.447 53.550 54.000 -0.004 0.000 0.724 39 D CB 1.061 41.859 40.800 -0.004 0.000 1.381 39 D HN 0.648 nan 8.370 nan 0.000 0.442 40 Q N 1.328 121.121 119.800 -0.012 0.000 3.214 40 Q HA 0.241 4.581 4.340 -0.000 0.000 0.277 40 Q C -0.707 175.279 176.000 -0.023 0.000 0.737 40 Q CA -0.799 54.994 55.803 -0.016 0.000 0.971 40 Q CB 0.456 29.186 28.738 -0.013 0.000 1.528 40 Q HN 0.123 nan 8.270 nan 0.000 0.375 41 R N 2.004 122.487 120.500 -0.027 0.000 2.824 41 R HA 0.200 4.540 4.340 -0.000 0.000 0.240 41 R C -0.685 175.590 176.300 -0.042 0.000 1.548 41 R CA -0.074 56.006 56.100 -0.034 0.000 1.119 41 R CB -0.862 29.415 30.300 -0.038 0.000 1.189 41 R HN 0.587 nan 8.270 nan 0.000 0.596 42 I N 3.841 124.389 120.570 -0.037 0.000 2.769 42 I HA -0.034 4.136 4.170 -0.000 0.000 0.285 42 I C -0.253 175.834 176.117 -0.049 0.000 1.173 42 I CA 1.029 62.304 61.300 -0.042 0.000 1.389 42 I CB 0.050 38.030 38.000 -0.034 0.000 1.404 42 I HN 0.553 nan 8.210 nan 0.000 0.544 43 T N 6.972 121.490 114.554 -0.061 0.000 3.705 43 T HA 0.559 4.909 4.350 -0.000 0.000 0.342 43 T C -0.184 174.466 174.700 -0.082 0.000 1.043 43 T CA -0.467 61.592 62.100 -0.068 0.000 1.071 43 T CB 1.190 70.016 68.868 -0.070 0.000 1.124 43 T HN 0.332 nan 8.240 nan 0.000 0.467 44 I N 0.448 120.969 120.570 -0.083 0.000 4.031 44 I HA 0.898 5.068 4.170 -0.000 0.000 0.263 44 I C -0.019 176.044 176.117 -0.092 0.000 1.059 44 I CA -1.258 59.983 61.300 -0.098 0.000 1.413 44 I CB 1.630 39.564 38.000 -0.109 0.000 1.218 44 I HN 0.906 nan 8.210 nan 0.000 0.398 45 G N 1.396 110.136 108.800 -0.100 0.000 2.350 45 G HA2 0.421 4.381 3.960 -0.000 0.000 0.274 45 G HA3 0.421 4.381 3.960 -0.000 0.000 0.274 45 G C -1.680 173.164 174.900 -0.093 0.000 1.621 45 G CA -0.729 44.321 45.100 -0.084 0.000 0.935 45 G HN 0.443 nan 8.290 nan 0.000 0.694 46 L N 0.959 122.130 121.223 -0.088 0.000 2.503 46 L HA 0.608 4.948 4.340 -0.000 0.000 0.248 46 L C -0.202 176.645 176.870 -0.039 0.000 1.126 46 L CA -1.401 53.388 54.840 -0.085 0.000 0.929 46 L CB 1.637 43.599 42.059 -0.161 0.000 1.544 46 L HN 0.681 nan 8.230 nan 0.000 0.404 47 N N 1.950 120.641 118.700 -0.015 0.000 2.584 47 N HA -0.162 4.578 4.740 -0.000 0.000 0.291 47 N C -1.442 174.081 175.510 0.022 0.000 1.203 47 N CA 0.744 53.810 53.050 0.027 0.000 0.735 47 N CB -1.165 37.361 38.487 0.065 0.000 0.936 47 N HN 0.366 nan 8.380 nan 0.000 0.549 48 L N 0.716 121.951 121.223 0.020 0.000 2.319 48 L HA 0.607 4.946 4.340 -0.000 0.000 0.267 48 L C -1.791 175.092 176.870 0.021 0.000 1.011 48 L CA -2.142 52.709 54.840 0.019 0.000 0.818 48 L CB 1.109 43.179 42.059 0.018 0.000 1.316 48 L HN -0.019 nan 8.230 nan 0.000 0.432 49 P HA -0.049 nan 4.420 nan 0.000 0.264 49 P C -0.648 176.660 177.300 0.014 0.000 1.179 49 P CA 0.223 63.333 63.100 0.015 0.000 0.763 49 P CB 0.544 32.252 31.700 0.012 0.000 0.806 50 S N 1.741 117.449 115.700 0.012 0.000 2.537 50 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 50 S C 0.862 175.464 174.600 0.003 0.000 1.272 50 S CA -0.300 57.905 58.200 0.009 0.000 1.050 50 S CB 0.186 63.393 63.200 0.011 0.000 0.961 50 S HN 0.510 nan 8.310 nan 0.000 0.496 51 G N 2.277 111.074 108.800 -0.004 0.000 2.529 51 G HA2 0.181 4.141 3.960 -0.000 0.000 0.234 51 G HA3 0.181 4.141 3.960 -0.000 0.000 0.234 51 G C 0.141 175.037 174.900 -0.006 0.000 1.527 51 G CA -0.282 44.813 45.100 -0.008 0.000 1.062 51 G HN 0.832 nan 8.290 nan 0.000 0.558 52 E N -0.548 119.648 120.200 -0.008 0.000 2.403 52 E HA 0.225 4.575 4.350 -0.000 0.000 0.188 52 E C 1.102 177.699 176.600 -0.005 0.000 1.056 52 E CA 0.052 56.449 56.400 -0.005 0.000 0.892 52 E CB 0.197 29.894 29.700 -0.006 0.000 1.049 52 E HN 0.379 nan 8.360 nan 0.000 0.465 53 M N -1.624 117.972 119.600 -0.007 0.000 1.918 53 M HA 0.222 4.702 4.480 -0.000 0.000 0.192 53 M C 0.780 177.079 176.300 -0.003 0.000 1.474 53 M CA 0.120 55.416 55.300 -0.006 0.000 0.927 53 M CB 1.455 34.049 32.600 -0.010 0.000 1.567 53 M HN 0.044 nan 8.290 nan 0.000 0.581 54 G N 0.434 109.232 108.800 -0.004 0.000 2.684 54 G HA2 0.662 4.621 3.960 -0.000 0.000 0.290 54 G HA3 0.662 4.621 3.960 -0.000 0.000 0.290 54 G C -1.249 173.653 174.900 0.004 0.000 1.425 54 G CA -0.778 44.324 45.100 0.002 0.000 0.822 54 G HN 0.044 nan 8.290 nan 0.000 0.482 55 R N -0.450 120.059 120.500 0.014 0.000 2.668 55 R HA 0.503 4.843 4.340 -0.000 0.000 0.268 55 R C -0.519 175.796 176.300 0.026 0.000 1.232 55 R CA -0.257 55.855 56.100 0.020 0.000 1.166 55 R CB 0.475 30.792 30.300 0.027 0.000 1.179 55 R HN 0.341 nan 8.270 nan 0.000 0.606 56 K N 1.176 121.598 120.400 0.035 0.000 2.756 56 K HA 0.231 4.551 4.320 -0.000 0.000 0.218 56 K C -1.485 175.148 176.600 0.055 0.000 1.057 56 K CA -0.328 55.997 56.287 0.063 0.000 1.056 56 K CB 1.327 33.869 32.500 0.070 0.000 1.235 56 K HN 0.458 nan 8.250 nan 0.000 0.547 57 D N 2.700 123.124 120.400 0.041 0.000 2.253 57 D HA 0.503 5.143 4.640 -0.000 0.000 0.249 57 D C 0.339 176.627 176.300 -0.020 0.000 1.049 57 D CA -0.246 53.755 54.000 0.001 0.000 0.929 57 D CB 1.922 42.716 40.800 -0.010 0.000 1.176 57 D HN 0.197 nan 8.370 nan 0.000 0.437 58 L N 0.111 121.297 121.223 -0.062 0.000 2.363 58 L HA 0.638 4.978 4.340 -0.000 0.000 0.239 58 L C -0.539 176.257 176.870 -0.124 0.000 1.172 58 L CA -0.893 53.885 54.840 -0.103 0.000 1.126 58 L CB 1.411 43.403 42.059 -0.111 0.000 1.616 58 L HN 0.238 nan 8.230 nan 0.000 0.457 59 I N -0.421 120.065 120.570 -0.140 0.000 2.897 59 I HA 0.228 4.398 4.170 -0.000 0.000 0.299 59 I C -1.613 174.418 176.117 -0.144 0.000 1.527 59 I CA -0.641 60.574 61.300 -0.143 0.000 0.979 59 I CB 2.775 40.679 38.000 -0.158 0.000 1.360 59 I HN 0.477 nan 8.210 nan 0.000 0.495 60 K N 5.581 125.901 120.400 -0.133 0.000 2.895 60 K HA 0.664 4.984 4.320 -0.000 0.000 0.191 60 K C -1.405 175.120 176.600 -0.124 0.000 1.117 60 K CA -0.220 55.989 56.287 -0.130 0.000 0.988 60 K CB 1.440 33.874 32.500 -0.111 0.000 1.181 60 K HN 0.370 nan 8.250 nan 0.000 0.598 61 I N 0.483 120.968 120.570 -0.142 0.000 2.827 61 I HA 0.146 4.316 4.170 -0.000 0.000 0.298 61 I C -0.296 175.726 176.117 -0.158 0.000 1.235 61 I CA -0.979 60.243 61.300 -0.130 0.000 1.021 61 I CB 2.801 40.733 38.000 -0.115 0.000 1.259 61 I HN 0.308 nan 8.210 nan 0.000 0.427 62 E N 4.578 124.702 120.200 -0.128 0.000 1.842 62 E HA 0.126 4.476 4.350 -0.000 0.000 0.278 62 E C -0.933 175.588 176.600 -0.132 0.000 1.171 62 E CA -0.129 56.190 56.400 -0.134 0.000 1.127 62 E CB -0.295 29.365 29.700 -0.068 0.000 1.100 62 E HN 0.290 nan 8.360 nan 0.000 0.456 63 N N 1.605 120.181 118.700 -0.207 0.000 2.362 63 N HA 0.069 4.809 4.740 -0.000 0.000 0.298 63 N C -0.230 175.173 175.510 -0.178 0.000 1.048 63 N CA -0.492 52.465 53.050 -0.156 0.000 0.858 63 N CB 1.762 40.159 38.487 -0.150 0.000 1.218 63 N HN 0.157 nan 8.380 nan 0.000 0.488 64 T N 2.101 116.640 114.554 -0.024 0.000 2.718 64 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 64 T C -0.005 174.746 174.700 0.084 0.000 1.014 64 T CA 0.163 62.327 62.100 0.106 0.000 1.172 64 T CB -0.777 68.152 68.868 0.101 0.000 1.007 64 T HN 0.135 nan 8.240 nan 0.000 0.500 65 F N 5.056 125.001 119.950 -0.010 0.000 2.607 65 F HA 0.256 4.783 4.527 -0.000 0.000 0.374 65 F C 0.782 176.581 175.800 -0.002 0.000 1.104 65 F CA -0.334 57.659 58.000 -0.011 0.000 1.296 65 F CB 0.102 39.097 39.000 -0.007 0.000 1.085 65 F HN 0.371 nan 8.300 nan 0.000 0.584 66 L N 3.071 124.374 121.223 0.132 0.000 2.342 66 L HA 0.319 4.659 4.340 -0.000 0.000 0.276 66 L C 0.504 177.425 176.870 0.084 0.000 0.997 66 L CA -0.142 54.752 54.840 0.090 0.000 0.838 66 L CB 1.556 43.642 42.059 0.044 0.000 1.224 66 L HN 0.653 nan 8.230 nan 0.000 0.416 67 S N 0.701 116.450 115.700 0.083 0.000 2.497 67 S HA 0.131 4.601 4.470 -0.000 0.000 0.221 67 S C 0.933 175.564 174.600 0.052 0.000 1.037 67 S CA 0.257 58.496 58.200 0.065 0.000 0.920 67 S CB 0.560 63.795 63.200 0.058 0.000 0.800 67 S HN 0.722 nan 8.310 nan 0.000 0.505 68 E N 0.250 120.483 120.200 0.054 0.000 3.863 68 E HA 0.071 4.421 4.350 -0.000 0.000 0.197 68 E C 0.565 177.200 176.600 0.059 0.000 1.299 68 E CA -0.069 56.361 56.400 0.049 0.000 1.522 68 E CB -0.037 29.687 29.700 0.041 0.000 1.732 68 E HN 0.013 nan 8.360 nan 0.000 0.560 69 D N 2.081 122.519 120.400 0.063 0.000 2.349 69 D HA -0.215 4.425 4.640 -0.000 0.000 0.215 69 D C 1.046 177.408 176.300 0.103 0.000 1.075 69 D CA 1.437 55.483 54.000 0.076 0.000 0.934 69 D CB -0.362 40.483 40.800 0.075 0.000 1.234 69 D HN 0.090 nan 8.370 nan 0.000 0.492 70 Q N 0.081 119.955 119.800 0.124 0.000 2.404 70 Q HA 0.156 4.496 4.340 -0.000 0.000 0.272 70 Q C 0.904 176.991 176.000 0.144 0.000 0.939 70 Q CA -0.248 55.668 55.803 0.187 0.000 0.945 70 Q CB 0.556 29.433 28.738 0.232 0.000 1.195 70 Q HN 0.106 nan 8.270 nan 0.000 0.415 71 V N -1.384 118.593 119.914 0.106 0.000 3.250 71 V HA -0.035 4.085 4.120 -0.000 0.000 0.240 71 V C 1.091 177.230 176.094 0.075 0.000 1.275 71 V CA 0.686 63.026 62.300 0.067 0.000 1.206 71 V CB 0.733 32.583 31.823 0.045 0.000 0.976 71 V HN 0.282 nan 8.190 nan 0.000 0.467 72 D N -0.053 120.392 120.400 0.074 0.000 2.149 72 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 72 D C 1.857 178.195 176.300 0.063 0.000 0.972 72 D CA 1.410 55.442 54.000 0.054 0.000 0.835 72 D CB -0.025 40.801 40.800 0.042 0.000 0.966 72 D HN 0.557 nan 8.370 nan 0.000 0.476 73 Q N 0.448 120.318 119.800 0.118 0.000 2.522 73 Q HA -0.113 4.227 4.340 -0.000 0.000 0.216 73 Q C 1.585 177.698 176.000 0.190 0.000 0.986 73 Q CA 0.327 56.223 55.803 0.155 0.000 0.901 73 Q CB -0.124 28.773 28.738 0.263 0.000 0.954 73 Q HN 0.335 nan 8.270 nan 0.000 0.502 74 L N 0.554 121.887 121.223 0.183 0.000 2.675 74 L HA 0.136 4.476 4.340 -0.000 0.000 0.239 74 L C 0.719 177.582 176.870 -0.011 0.000 1.151 74 L CA -0.501 54.475 54.840 0.227 0.000 0.905 74 L CB -0.450 41.701 42.059 0.153 0.000 1.057 74 L HN 0.112 nan 8.230 nan 0.000 0.435 75 A N 0.124 122.818 122.820 -0.209 0.000 2.498 75 A HA 0.207 4.527 4.320 -0.000 0.000 0.239 75 A C 1.282 178.544 177.584 -0.537 0.000 1.068 75 A CA -0.300 51.566 52.037 -0.286 0.000 0.766 75 A CB 0.134 18.997 19.000 -0.229 0.000 1.003 75 A HN 0.415 nan 8.150 nan 0.000 0.497 76 L N 0.654 121.650 121.223 -0.377 0.000 3.970 76 L HA -0.318 4.022 4.340 -0.000 0.000 0.425 76 L C 0.302 177.134 176.870 -0.064 0.000 1.162 76 L CA 1.200 55.774 54.840 -0.445 0.000 0.968 76 L CB -2.018 39.345 42.059 -1.161 0.000 1.896 76 L HN 1.020 nan 8.230 nan 0.000 1.006 77 Y N -1.570 118.727 120.300 -0.005 0.000 2.572 77 Y HA 0.445 4.995 4.550 -0.000 0.000 0.274 77 Y C 1.158 177.084 175.900 0.042 0.000 1.135 77 Y CA 0.137 58.283 58.100 0.076 0.000 1.230 77 Y CB 0.849 39.395 38.460 0.143 0.000 1.293 77 Y HN 0.246 nan 8.280 nan 0.000 0.501 78 A N 0.237 123.156 122.820 0.165 0.000 2.642 78 A HA 0.310 4.630 4.320 -0.000 0.000 0.261 78 A C -2.679 174.929 177.584 0.041 0.000 1.335 78 A CA -0.613 51.478 52.037 0.090 0.000 1.073 78 A CB -0.366 18.688 19.000 0.091 0.000 1.369 78 A HN -0.022 nan 8.150 nan 0.000 0.706 79 P HA -0.216 nan 4.420 nan 0.000 0.214 79 P C 0.991 178.293 177.300 0.004 0.000 1.163 79 P CA 1.539 64.632 63.100 -0.013 0.000 0.883 79 P CB 0.083 31.764 31.700 -0.031 0.000 0.788 80 Q N -0.423 119.383 119.800 0.011 0.000 2.903 80 Q HA 0.444 4.784 4.340 -0.000 0.000 0.295 80 Q C -0.372 175.645 176.000 0.028 0.000 1.157 80 Q CA -0.386 55.427 55.803 0.016 0.000 0.930 80 Q CB -0.439 28.307 28.738 0.013 0.000 1.571 80 Q HN 0.003 nan 8.270 nan 0.000 0.440 81 A N 0.828 123.668 122.820 0.033 0.000 2.454 81 A HA 0.766 5.086 4.320 -0.000 0.000 0.302 81 A C -0.747 176.866 177.584 0.048 0.000 1.079 81 A CA -0.677 51.388 52.037 0.046 0.000 0.731 81 A CB 2.233 21.258 19.000 0.042 0.000 1.299 81 A HN 0.267 nan 8.150 nan 0.000 0.413 82 T N 1.518 116.114 114.554 0.070 0.000 2.881 82 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 82 T C -0.303 174.418 174.700 0.036 0.000 0.990 82 T CA -0.347 61.795 62.100 0.070 0.000 0.976 82 T CB 0.956 69.894 68.868 0.115 0.000 0.970 82 T HN 1.365 nan 8.240 nan 0.000 0.438 83 V N 2.178 122.094 119.914 0.003 0.000 2.612 83 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 83 V C -0.331 175.744 176.094 -0.033 0.000 1.046 83 V CA -0.746 61.528 62.300 -0.045 0.000 0.946 83 V CB 1.650 33.443 31.823 -0.050 0.000 1.003 83 V HN 0.754 nan 8.190 nan 0.000 0.459 84 N N 2.365 121.022 118.700 -0.071 0.000 3.201 84 N HA 0.679 5.419 4.740 -0.000 0.000 0.344 84 N C -0.893 174.589 175.510 -0.047 0.000 1.465 84 N CA -0.880 52.148 53.050 -0.037 0.000 0.731 84 N CB 2.044 40.504 38.487 -0.044 0.000 1.677 84 N HN 0.701 nan 8.380 nan 0.000 0.631 85 R N -0.332 120.166 120.500 -0.003 0.000 2.781 85 R HA 0.604 4.944 4.340 -0.000 0.000 0.269 85 R C -1.226 175.107 176.300 0.055 0.000 1.025 85 R CA -0.730 55.379 56.100 0.014 0.000 0.914 85 R CB 1.801 32.249 30.300 0.246 0.000 1.236 85 R HN 0.393 nan 8.270 nan 0.000 0.465 86 I N 1.619 122.242 120.570 0.088 0.000 2.531 86 I HA 0.182 4.352 4.170 -0.000 0.000 0.283 86 I C -0.509 175.732 176.117 0.206 0.000 1.083 86 I CA -0.220 61.140 61.300 0.100 0.000 1.071 86 I CB 1.668 39.661 38.000 -0.011 0.000 1.210 86 I HN 0.704 nan 8.210 nan 0.000 0.450 87 D N 2.800 123.312 120.400 0.187 0.000 2.422 87 D HA 0.067 4.707 4.640 -0.000 0.000 0.218 87 D C 0.808 177.174 176.300 0.109 0.000 1.047 87 D CA 0.575 54.666 54.000 0.151 0.000 0.885 87 D CB 1.419 42.274 40.800 0.090 0.000 1.035 87 D HN 0.459 nan 8.370 nan 0.000 0.502 88 N N -0.601 118.178 118.700 0.131 0.000 3.014 88 N HA 0.040 4.780 4.740 -0.000 0.000 0.307 88 N C -0.048 175.590 175.510 0.213 0.000 1.362 88 N CA -0.155 53.020 53.050 0.208 0.000 0.714 88 N CB 0.245 38.866 38.487 0.223 0.000 1.349 88 N HN -0.177 nan 8.380 nan 0.000 0.452 89 Y N 0.279 120.627 120.300 0.080 0.000 2.458 89 Y HA 0.438 4.988 4.550 -0.000 0.000 0.256 89 Y C 0.406 176.418 175.900 0.187 0.000 1.159 89 Y CA -0.106 58.063 58.100 0.115 0.000 1.261 89 Y CB 0.357 38.893 38.460 0.127 0.000 1.119 89 Y HN 0.388 nan 8.280 nan 0.000 0.524 90 E N -1.247 119.120 120.200 0.280 0.000 2.458 90 E HA 0.453 4.803 4.350 -0.000 0.000 0.278 90 E C -0.970 175.716 176.600 0.143 0.000 1.004 90 E CA -0.865 55.674 56.400 0.231 0.000 0.823 90 E CB 1.950 31.787 29.700 0.229 0.000 1.396 90 E HN -0.242 nan 8.360 nan 0.000 0.463 91 V N 1.620 121.606 119.914 0.121 0.000 2.953 91 V HA -0.066 4.054 4.120 -0.000 0.000 0.304 91 V C 0.846 176.995 176.094 0.091 0.000 1.138 91 V CA 0.557 62.912 62.300 0.091 0.000 1.266 91 V CB 0.931 32.805 31.823 0.085 0.000 0.923 91 V HN 0.627 nan 8.190 nan 0.000 0.505 92 V N 2.116 122.085 119.914 0.091 0.000 3.137 92 V HA 0.420 4.540 4.120 -0.000 0.000 0.236 92 V C 0.851 176.989 176.094 0.074 0.000 1.260 92 V CA 0.964 63.315 62.300 0.085 0.000 1.244 92 V CB 0.738 32.622 31.823 0.101 0.000 1.016 92 V HN 0.966 nan 8.190 nan 0.000 0.477 93 G N 0.265 109.116 108.800 0.085 0.000 2.524 93 G HA2 0.684 4.644 3.960 -0.000 0.000 0.310 93 G HA3 0.684 4.644 3.960 -0.000 0.000 0.310 93 G C -1.233 173.704 174.900 0.062 0.000 1.279 93 G CA -0.417 44.727 45.100 0.073 0.000 0.974 93 G HN 0.106 nan 8.290 nan 0.000 0.484 94 K N 0.486 120.918 120.400 0.052 0.000 2.482 94 K HA 0.648 4.968 4.320 -0.000 0.000 0.251 94 K C -1.117 175.508 176.600 0.042 0.000 0.936 94 K CA -0.748 55.568 56.287 0.048 0.000 0.791 94 K CB 2.307 34.838 32.500 0.052 0.000 1.213 94 K HN 0.755 nan 8.250 nan 0.000 0.428 95 S N 1.610 117.333 115.700 0.039 0.000 2.562 95 S HA 0.350 4.820 4.470 -0.000 0.000 0.274 95 S C -1.121 173.498 174.600 0.031 0.000 1.160 95 S CA -1.067 57.153 58.200 0.034 0.000 0.933 95 S CB 1.641 64.861 63.200 0.033 0.000 1.100 95 S HN 0.694 nan 8.310 nan 0.000 0.468 96 R N 2.635 123.152 120.500 0.028 0.000 2.423 96 R HA 0.489 4.829 4.340 -0.000 0.000 0.293 96 R C -2.469 173.842 176.300 0.019 0.000 1.196 96 R CA -1.375 54.740 56.100 0.025 0.000 1.262 96 R CB -0.209 30.105 30.300 0.024 0.000 1.116 96 R HN 0.488 nan 8.270 nan 0.000 0.566 97 P HA 0.068 nan 4.420 nan 0.000 0.281 97 P C -0.230 177.074 177.300 0.006 0.000 1.274 97 P CA -0.339 62.770 63.100 0.016 0.000 0.794 97 P CB 0.803 32.516 31.700 0.022 0.000 1.201 98 S N -2.189 113.511 115.700 -0.001 0.000 4.567 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.167 98 S C -1.126 173.456 174.600 -0.029 0.000 1.007 98 S CA -0.191 58.001 58.200 -0.013 0.000 1.212 98 S CB -0.077 63.118 63.200 -0.009 0.000 1.741 98 S HN 0.242 nan 8.310 nan 0.000 0.689 99 L N 2.618 123.828 121.223 -0.022 0.000 2.676 99 L HA 0.467 4.807 4.340 -0.000 0.000 0.262 99 L C -2.966 173.898 176.870 -0.011 0.000 0.965 99 L CA -1.288 53.533 54.840 -0.031 0.000 0.920 99 L CB 2.077 44.115 42.059 -0.034 0.000 1.260 99 L HN 0.234 nan 8.230 nan 0.000 0.422 100 P HA 0.209 nan 4.420 nan 0.000 0.276 100 P C 0.351 177.662 177.300 0.018 0.000 1.243 100 P CA -0.326 62.782 63.100 0.013 0.000 0.768 100 P CB 0.990 32.706 31.700 0.026 0.000 0.856 101 E N 1.940 122.151 120.200 0.019 0.000 2.085 101 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 101 E C 0.357 176.979 176.600 0.036 0.000 0.994 101 E CA 0.974 57.388 56.400 0.023 0.000 0.801 101 E CB 0.025 29.734 29.700 0.015 0.000 0.743 101 E HN 0.329 nan 8.360 nan 0.000 0.453 102 R N 1.037 121.558 120.500 0.036 0.000 2.265 102 R HA 0.294 4.634 4.340 -0.000 0.000 0.319 102 R C -0.432 175.909 176.300 0.068 0.000 1.006 102 R CA -0.363 55.765 56.100 0.046 0.000 0.880 102 R CB 1.038 31.355 30.300 0.028 0.000 1.077 102 R HN 0.064 nan 8.270 nan 0.000 0.454 103 I N 3.433 124.070 120.570 0.110 0.000 2.495 103 I HA 0.252 4.422 4.170 -0.000 0.000 0.277 103 I C -0.081 176.151 176.117 0.191 0.000 1.045 103 I CA -0.476 60.905 61.300 0.135 0.000 1.135 103 I CB 1.190 39.270 38.000 0.134 0.000 1.241 103 I HN 0.335 nan 8.210 nan 0.000 0.469 104 D N 5.296 125.766 120.400 0.116 0.000 2.268 104 D HA 0.388 5.027 4.640 -0.000 0.000 0.249 104 D C 0.467 176.821 176.300 0.090 0.000 1.008 104 D CA -0.250 53.812 54.000 0.103 0.000 0.939 104 D CB 1.862 42.695 40.800 0.054 0.000 1.170 104 D HN 0.362 nan 8.370 nan 0.000 0.468 105 N N -0.240 118.518 118.700 0.097 0.000 3.797 105 N HA -0.300 4.440 4.740 -0.000 0.000 0.211 105 N C 1.745 177.288 175.510 0.055 0.000 0.241 105 N CA 2.097 55.188 53.050 0.068 0.000 2.596 105 N CB -1.499 37.005 38.487 0.028 0.000 1.344 105 N HN 0.318 nan 8.380 nan 0.000 0.365 106 V N 1.831 121.736 119.914 -0.015 0.000 2.285 106 V HA -0.277 3.843 4.120 -0.000 0.000 0.259 106 V C 1.691 177.762 176.094 -0.038 0.000 1.088 106 V CA 2.518 64.766 62.300 -0.085 0.000 1.098 106 V CB -0.860 30.852 31.823 -0.185 0.000 0.738 106 V HN 0.364 nan 8.190 nan 0.000 0.461 107 L N -0.817 120.415 121.223 0.016 0.000 2.416 107 L HA 0.533 4.873 4.340 -0.000 0.000 0.262 107 L C -0.441 176.522 176.870 0.155 0.000 1.093 107 L CA -0.375 54.453 54.840 -0.020 0.000 0.801 107 L CB 1.466 43.362 42.059 -0.272 0.000 1.191 107 L HN -0.013 nan 8.230 nan 0.000 0.459 108 V N 0.317 120.284 119.914 0.088 0.000 2.588 108 V HA 0.159 4.279 4.120 -0.000 0.000 0.304 108 V C -0.235 176.013 176.094 0.258 0.000 1.042 108 V CA -0.849 61.581 62.300 0.217 0.000 0.877 108 V CB 1.850 33.745 31.823 0.120 0.000 0.996 108 V HN 0.927 nan 8.190 nan 0.000 0.425 109 C N 7.886 127.460 119.300 0.456 0.000 2.651 109 C HA 0.236 4.696 4.460 -0.000 0.000 0.410 109 C C -0.436 174.584 174.990 0.050 0.000 1.372 109 C CA -0.733 58.482 59.018 0.328 0.000 1.707 109 C CB 0.309 28.169 27.740 0.199 0.000 2.501 109 C HN 0.836 nan 8.230 nan 0.000 0.598 110 P HA -0.117 nan 4.420 nan 0.000 0.216 110 P C 0.186 177.340 177.300 -0.244 0.000 1.150 110 P CA 1.144 63.973 63.100 -0.451 0.000 0.837 110 P CB -0.203 30.953 31.700 -0.907 0.000 0.786 111 N N -0.053 118.486 118.700 -0.269 0.000 2.411 111 N HA -0.057 4.683 4.740 -0.000 0.000 0.282 111 N C 1.099 176.746 175.510 0.230 0.000 1.322 111 N CA 0.474 53.600 53.050 0.127 0.000 0.943 111 N CB -0.075 38.628 38.487 0.360 0.000 1.266 111 N HN -0.020 nan 8.380 nan 0.000 0.486 112 S N 2.628 118.442 115.700 0.189 0.000 2.400 112 S HA -0.210 4.259 4.470 -0.000 0.000 0.232 112 S C 1.362 176.121 174.600 0.266 0.000 1.025 112 S CA 1.124 59.451 58.200 0.211 0.000 0.993 112 S CB -0.404 62.834 63.200 0.062 0.000 0.808 112 S HN 0.781 nan 8.310 nan 0.000 0.478 113 N N 0.142 118.939 118.700 0.162 0.000 2.383 113 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 113 N C -0.085 175.464 175.510 0.066 0.000 1.141 113 N CA -0.192 52.922 53.050 0.106 0.000 0.851 113 N CB -0.034 38.498 38.487 0.076 0.000 0.976 113 N HN 0.454 nan 8.380 nan 0.000 0.465 114 C N 1.004 120.325 119.300 0.036 0.000 2.653 114 C HA 0.040 4.500 4.460 -0.000 0.000 0.421 114 C C 2.126 177.019 174.990 -0.162 0.000 1.334 114 C CA -0.586 58.371 59.018 -0.101 0.000 1.885 114 C CB -0.707 26.880 27.740 -0.255 0.000 2.645 114 C HN 0.455 nan 8.230 nan 0.000 0.601 115 I N 4.764 125.256 120.570 -0.131 0.000 2.850 115 I HA -0.097 4.073 4.170 -0.000 0.000 0.266 115 I C 2.334 178.297 176.117 -0.256 0.000 1.257 115 I CA 2.057 63.262 61.300 -0.157 0.000 1.465 115 I CB -0.093 37.814 38.000 -0.155 0.000 1.091 115 I HN 0.874 nan 8.210 nan 0.000 0.467 116 S N -1.220 114.273 115.700 -0.345 0.000 2.522 116 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 116 S C 1.417 175.887 174.600 -0.217 0.000 0.986 116 S CA 0.393 58.375 58.200 -0.364 0.000 0.929 116 S CB -0.679 62.339 63.200 -0.304 0.000 0.769 116 S HN 0.500 nan 8.310 nan 0.000 0.529 117 H N 1.500 120.533 119.070 -0.061 0.000 2.708 117 H HA 0.660 5.216 4.556 -0.000 0.000 0.309 117 H C 0.960 176.262 175.328 -0.044 0.000 1.084 117 H CA 0.104 56.128 56.048 -0.039 0.000 1.165 117 H CB -0.200 29.547 29.762 -0.024 0.000 1.388 117 H HN 0.601 nan 8.280 nan 0.000 0.553 118 A N -0.329 122.509 122.820 0.030 0.000 2.367 118 A HA 0.071 4.391 4.320 -0.000 0.000 0.205 118 A C -0.068 177.495 177.584 -0.034 0.000 2.285 118 A CA -0.351 51.688 52.037 0.004 0.000 1.302 118 A CB 0.663 19.668 19.000 0.008 0.000 0.846 118 A HN 0.096 nan 8.150 nan 0.000 0.470 119 E N 0.026 120.185 120.200 -0.069 0.000 2.277 119 E HA 0.447 4.797 4.350 -0.000 0.000 0.266 119 E C -2.713 173.839 176.600 -0.079 0.000 0.901 119 E CA -1.990 54.358 56.400 -0.087 0.000 0.782 119 E CB 1.182 30.797 29.700 -0.142 0.000 1.228 119 E HN -0.059 nan 8.360 nan 0.000 0.424 120 P HA -0.000 nan 4.420 nan 0.000 0.238 120 P C -0.756 176.520 177.300 -0.041 0.000 1.649 120 P CA 0.329 63.406 63.100 -0.039 0.000 0.960 120 P CB -0.262 31.422 31.700 -0.027 0.000 1.911 121 V N -3.433 116.448 119.914 -0.056 0.000 2.888 121 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 121 V C -0.178 175.922 176.094 0.010 0.000 1.114 121 V CA -0.891 61.391 62.300 -0.030 0.000 0.940 121 V CB 2.186 33.947 31.823 -0.104 0.000 1.021 121 V HN -0.137 nan 8.190 nan 0.000 0.426 122 S N 2.697 118.435 115.700 0.063 0.000 2.565 122 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 122 S C 0.640 175.318 174.600 0.131 0.000 1.309 122 S CA 0.042 58.288 58.200 0.077 0.000 1.043 122 S CB 1.157 64.394 63.200 0.062 0.000 0.939 122 S HN 1.470 nan 8.310 nan 0.000 0.504 123 S N 2.172 117.943 115.700 0.118 0.000 2.598 123 S HA 0.531 5.001 4.470 -0.000 0.000 0.256 123 S C 0.103 174.723 174.600 0.034 0.000 1.350 123 S CA -0.522 57.744 58.200 0.110 0.000 0.984 123 S CB 0.791 64.109 63.200 0.196 0.000 0.930 123 S HN 0.664 nan 8.310 nan 0.000 0.577 124 S N 0.027 115.605 115.700 -0.204 0.000 2.579 124 S HA 0.604 5.074 4.470 -0.000 0.000 0.290 124 S C -2.040 172.257 174.600 -0.504 0.000 1.123 124 S CA -0.800 57.291 58.200 -0.183 0.000 0.894 124 S CB 0.114 63.191 63.200 -0.205 0.000 1.095 124 S HN 0.594 nan 8.310 nan 0.000 0.450 125 F N 1.761 121.698 119.950 -0.022 0.000 2.599 125 F HA 0.818 5.345 4.527 -0.000 0.000 0.311 125 F C 0.312 176.106 175.800 -0.010 0.000 1.076 125 F CA -0.681 57.315 58.000 -0.006 0.000 0.937 125 F CB 2.026 41.041 39.000 0.026 0.000 1.282 125 F HN 0.708 nan 8.300 nan 0.000 0.460 126 A N 1.719 124.642 122.820 0.172 0.000 2.276 126 A HA 0.737 5.057 4.320 -0.000 0.000 0.316 126 A C -0.611 177.040 177.584 0.111 0.000 1.229 126 A CA -0.671 51.421 52.037 0.093 0.000 0.851 126 A CB 0.617 19.639 19.000 0.036 0.000 1.165 126 A HN 0.883 nan 8.150 nan 0.000 0.513 127 V N 0.745 120.707 119.914 0.080 0.000 2.837 127 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 127 V C 0.003 176.120 176.094 0.039 0.000 1.059 127 V CA -0.866 61.472 62.300 0.065 0.000 1.004 127 V CB 1.424 33.273 31.823 0.044 0.000 1.045 127 V HN 0.960 nan 8.190 nan 0.000 0.465 128 R N 2.186 122.705 120.500 0.032 0.000 2.745 128 R HA 0.268 4.608 4.340 -0.000 0.000 0.290 128 R C -0.781 175.525 176.300 0.009 0.000 1.260 128 R CA -0.546 55.565 56.100 0.017 0.000 1.045 128 R CB 1.229 31.540 30.300 0.018 0.000 1.257 128 R HN 1.019 nan 8.270 nan 0.000 0.400 129 K N 5.189 125.588 120.400 -0.002 0.000 2.453 129 K HA -0.013 4.307 4.320 -0.000 0.000 0.280 129 K C -0.302 176.295 176.600 -0.005 0.000 1.045 129 K CA 0.611 56.892 56.287 -0.010 0.000 1.059 129 K CB 0.480 32.971 32.500 -0.014 0.000 0.901 129 K HN 0.712 nan 8.250 nan 0.000 0.475 130 R N 2.232 122.729 120.500 -0.005 0.000 3.145 130 R HA 0.505 4.845 4.340 -0.000 0.000 0.253 130 R C -1.125 175.174 176.300 -0.002 0.000 1.289 130 R CA -0.780 55.319 56.100 -0.001 0.000 1.030 130 R CB 0.189 30.492 30.300 0.004 0.000 1.387 130 R HN 0.353 nan 8.270 nan 0.000 0.466 131 A N 1.789 124.610 122.820 0.001 0.000 2.512 131 A HA 0.062 4.382 4.320 -0.000 0.000 0.278 131 A C 0.231 177.817 177.584 0.003 0.000 1.128 131 A CA 1.028 53.066 52.037 0.002 0.000 0.818 131 A CB -1.432 17.571 19.000 0.004 0.000 1.044 131 A HN 0.850 nan 8.150 nan 0.000 0.526 132 N N 0.579 119.279 118.700 -0.000 0.000 2.696 132 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 132 N C -0.294 175.216 175.510 0.001 0.000 1.090 132 N CA 1.856 54.906 53.050 -0.000 0.000 0.716 132 N CB -0.598 37.891 38.487 0.004 0.000 1.020 132 N HN 1.106 nan 8.380 nan 0.000 0.548 133 D N -2.272 118.126 120.400 -0.003 0.000 2.940 133 D HA 0.150 4.790 4.640 -0.000 0.000 0.304 133 D C -1.149 175.151 176.300 0.000 0.000 1.255 133 D CA -0.569 53.431 54.000 -0.001 0.000 0.734 133 D CB 0.076 40.892 40.800 0.026 0.000 1.261 133 D HN 0.038 nan 8.370 nan 0.000 0.436 134 I N 0.234 120.814 120.570 0.017 0.000 2.509 134 I HA 0.591 4.761 4.170 -0.000 0.000 0.293 134 I C -0.111 176.057 176.117 0.084 0.000 1.020 134 I CA -1.027 60.294 61.300 0.034 0.000 1.088 134 I CB 1.903 39.907 38.000 0.008 0.000 1.267 134 I HN 0.614 nan 8.210 nan 0.000 0.430 135 A N 7.860 130.720 122.820 0.066 0.000 2.260 135 A HA 0.656 4.976 4.320 -0.000 0.000 0.312 135 A C -0.622 177.019 177.584 0.096 0.000 1.321 135 A CA -0.375 51.706 52.037 0.073 0.000 0.928 135 A CB 0.173 19.196 19.000 0.038 0.000 1.158 135 A HN 0.660 nan 8.150 nan 0.000 0.542 136 L N 2.850 124.153 121.223 0.133 0.000 2.289 136 L HA 0.506 4.846 4.340 -0.000 0.000 0.285 136 L C 0.122 177.168 176.870 0.292 0.000 1.049 136 L CA -0.601 54.348 54.840 0.182 0.000 0.804 136 L CB 1.576 43.670 42.059 0.058 0.000 1.195 136 L HN 0.832 nan 8.230 nan 0.000 0.428 137 K N 2.439 123.027 120.400 0.314 0.000 2.397 137 K HA 0.373 4.693 4.320 -0.000 0.000 0.253 137 K C -0.722 176.015 176.600 0.228 0.000 0.932 137 K CA -0.584 55.854 56.287 0.252 0.000 0.795 137 K CB 1.503 34.043 32.500 0.066 0.000 1.159 137 K HN 0.436 nan 8.250 nan 0.000 0.424 138 C N 4.573 123.982 119.300 0.181 0.000 2.596 138 C HA 0.051 4.511 4.460 -0.000 0.000 0.414 138 C C 1.770 176.614 174.990 -0.243 0.000 1.396 138 C CA 0.112 59.000 59.018 -0.217 0.000 1.698 138 C CB -0.563 27.167 27.740 -0.017 0.000 2.572 138 C HN 1.159 nan 8.230 nan 0.000 0.604 139 K N 3.721 123.850 120.400 -0.451 0.000 2.211 139 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 139 K C 0.731 177.052 176.600 -0.465 0.000 1.050 139 K CA 1.929 57.940 56.287 -0.461 0.000 0.945 139 K CB -0.175 31.944 32.500 -0.635 0.000 0.732 139 K HN 0.866 nan 8.250 nan 0.000 0.451 140 Y N 0.686 120.892 120.300 -0.158 0.000 2.186 140 Y HA -0.059 4.491 4.550 -0.000 0.000 0.286 140 Y C 2.820 178.674 175.900 -0.076 0.000 1.109 140 Y CA 0.802 58.834 58.100 -0.112 0.000 1.099 140 Y CB -0.802 37.579 38.460 -0.131 0.000 1.030 140 Y HN 0.365 nan 8.280 nan 0.000 0.495 141 C N -0.108 119.253 119.300 0.101 0.000 2.500 141 C HA 0.142 4.602 4.460 -0.000 0.000 0.273 141 C C 1.065 176.077 174.990 0.037 0.000 1.428 141 C CA 0.268 59.328 59.018 0.070 0.000 1.766 141 C CB -1.262 26.534 27.740 0.093 0.000 1.817 141 C HN 0.722 nan 8.230 nan 0.000 0.543 142 E N -0.597 119.607 120.200 0.007 0.000 3.799 142 E HA -0.217 4.133 4.350 -0.000 0.000 0.320 142 E C -0.239 176.340 176.600 -0.035 0.000 0.760 142 E CA 0.983 57.371 56.400 -0.020 0.000 1.153 142 E CB -1.289 28.396 29.700 -0.025 0.000 1.589 142 E HN 0.773 nan 8.360 nan 0.000 0.448 143 K N 1.492 121.879 120.400 -0.021 0.000 2.350 143 K HA 0.213 4.533 4.320 -0.000 0.000 0.279 143 K C 0.128 176.503 176.600 -0.374 0.000 1.027 143 K CA 0.130 56.284 56.287 -0.222 0.000 0.969 143 K CB 0.786 33.148 32.500 -0.230 0.000 0.954 143 K HN 0.104 nan 8.250 nan 0.000 0.474 144 E N 3.185 123.101 120.200 -0.474 0.000 2.146 144 E HA 0.229 4.579 4.350 -0.000 0.000 0.282 144 E C -1.276 175.009 176.600 -0.525 0.000 0.989 144 E CA -0.495 55.718 56.400 -0.312 0.000 0.799 144 E CB 0.535 30.148 29.700 -0.145 0.000 1.088 144 E HN 0.240 nan 8.360 nan 0.000 0.397 145 F N 1.360 121.360 119.950 0.085 0.000 2.561 145 F HA 0.281 4.808 4.527 -0.000 0.000 0.321 145 F C 0.444 176.266 175.800 0.037 0.000 1.065 145 F CA -1.019 57.015 58.000 0.057 0.000 0.934 145 F CB 1.815 40.849 39.000 0.058 0.000 1.215 145 F HN 0.308 nan 8.300 nan 0.000 0.471 146 S N 0.767 116.598 115.700 0.219 0.000 2.528 146 S HA 0.051 4.521 4.470 -0.000 0.000 0.277 146 S C 1.129 175.814 174.600 0.140 0.000 1.297 146 S CA -0.431 57.858 58.200 0.148 0.000 1.052 146 S CB 0.360 63.630 63.200 0.117 0.000 0.917 146 S HN 0.837 nan 8.310 nan 0.000 0.492 147 H N 3.190 122.282 119.070 0.037 0.000 2.478 147 H HA -0.230 4.326 4.556 -0.000 0.000 0.294 147 H C 1.780 177.120 175.328 0.021 0.000 1.125 147 H CA 2.177 58.229 56.048 0.007 0.000 1.225 147 H CB -0.135 29.627 29.762 -0.001 0.000 1.360 147 H HN 0.828 nan 8.280 nan 0.000 0.519 148 N N 0.492 119.285 118.700 0.154 0.000 2.054 148 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 148 N C 2.210 177.733 175.510 0.021 0.000 1.066 148 N CA 1.965 55.079 53.050 0.106 0.000 0.853 148 N CB -0.564 37.979 38.487 0.093 0.000 1.048 148 N HN 0.182 nan 8.380 nan 0.000 0.431 149 V N 1.433 121.360 119.914 0.023 0.000 2.277 149 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 149 V C 1.204 177.243 176.094 -0.092 0.000 1.067 149 V CA 1.145 63.436 62.300 -0.015 0.000 1.047 149 V CB -0.705 31.131 31.823 0.022 0.000 0.649 149 V HN 0.168 nan 8.190 nan 0.000 0.447 150 V N 3.010 122.838 119.914 -0.143 0.000 2.416 150 V HA 0.037 4.157 4.120 -0.000 0.000 0.260 150 V C 0.066 176.021 176.094 -0.231 0.000 1.018 150 V CA 0.147 62.295 62.300 -0.254 0.000 1.120 150 V CB -0.173 31.406 31.823 -0.406 0.000 1.081 150 V HN 0.325 nan 8.190 nan 0.000 0.474 151 L N 5.880 127.004 121.223 -0.164 0.000 2.399 151 L HA 0.786 5.126 4.340 -0.000 0.000 0.266 151 L C 0.587 177.382 176.870 -0.125 0.000 1.114 151 L CA 0.373 55.138 54.840 -0.124 0.000 0.804 151 L CB 1.280 43.288 42.059 -0.085 0.000 1.146 151 L HN 0.600 nan 8.230 nan 0.000 0.451 152 A N 2.917 125.669 122.820 -0.113 0.000 2.257 152 A HA 0.709 5.029 4.320 -0.000 0.000 0.290 152 A C -0.274 177.271 177.584 -0.065 0.000 1.201 152 A CA 0.030 52.006 52.037 -0.102 0.000 0.863 152 A CB 0.338 19.256 19.000 -0.137 0.000 1.256 152 A HN 0.911 nan 8.150 nan 0.000 0.506 153 N N 0.000 118.667 118.700 -0.055 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 153 N CB 0.000 38.478 38.487 -0.016 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667