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 3ggh_1_A DATA FIRST_RESID 0 DATA SEQUENCE MWMTGHHHHH HRQKWEWKVG TGLNGFGSVL NDLTNGGTKL TITVTGNKPI DATA SEQUENCE LLGRTKEAFA TPVTSGVDGI PHIAFTDYEG ASVELRNPDG ETEKGLAYFV DATA SEQUENCE LPMKNAEGTK VGSVKVNASY AGALGRGGVT SADGELMSLF AEGSHAIFYG DATA SEQUENCE GLPTNVKNSE LKGGSAAAAR TELFGSLSKN DILGQIQRVN ANITSLVNVP DATA SEQUENCE GSFNENMAYT DGSVVSVAYA LGIANGQTIE ATFNQAVTTS TQWSAPLNVA DATA SEQUENCE ITYYDNKQMT GDFNGSVDIG GSITA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.281 176.300 -0.031 0.000 1.140 0 M CA 0.000 55.311 55.300 0.019 0.000 0.988 0 M CB 0.000 32.678 32.600 0.129 0.000 1.302 1 W N 2.865 124.199 121.300 0.056 0.000 2.216 1 W HA 0.657 5.317 4.660 -0.001 0.000 0.326 1 W C 0.068 176.613 176.519 0.044 0.000 1.319 1 W CA 0.185 57.551 57.345 0.035 0.000 1.213 1 W CB 0.758 30.224 29.460 0.011 0.000 1.171 1 W HN 0.642 nan 8.180 nan 0.000 0.557 2 M N 2.643 122.379 119.600 0.228 0.000 2.528 2 M HA 0.364 4.843 4.480 -0.001 0.000 0.321 2 M C -0.198 176.206 176.300 0.175 0.000 1.153 2 M CA -0.746 54.670 55.300 0.193 0.000 0.951 2 M CB 1.636 34.380 32.600 0.239 0.000 1.705 2 M HN 0.240 nan 8.290 nan 0.000 0.451 3 T N 0.741 115.435 114.554 0.233 0.000 2.943 3 T HA 0.724 5.074 4.350 -0.001 0.000 0.284 3 T C 0.412 175.335 174.700 0.371 0.000 1.015 3 T CA -0.192 62.065 62.100 0.262 0.000 1.042 3 T CB 1.627 70.610 68.868 0.192 0.000 1.055 3 T HN 0.826 nan 8.240 nan 0.000 0.500 4 G N 0.481 109.541 108.800 0.433 0.000 2.630 4 G HA2 0.281 4.240 3.960 -0.001 0.000 0.223 4 G HA3 0.281 4.240 3.960 -0.001 0.000 0.223 4 G C -0.499 174.610 174.900 0.349 0.000 1.434 4 G CA -0.335 45.056 45.100 0.485 0.000 1.057 4 G HN 0.864 nan 8.290 nan 0.000 0.570 5 H N -0.546 118.665 119.070 0.235 0.000 2.964 5 H HA 0.420 4.976 4.556 -0.001 0.000 0.328 5 H C 1.014 176.434 175.328 0.153 0.000 1.030 5 H CA 0.962 57.110 56.048 0.167 0.000 1.445 5 H CB -0.687 29.159 29.762 0.140 0.000 1.449 5 H HN 0.736 nan 8.280 nan 0.000 0.581 6 H N 2.950 121.792 119.070 -0.380 0.000 2.615 6 H HA 0.380 4.935 4.556 -0.001 0.000 0.363 6 H C -0.681 174.528 175.328 -0.197 0.000 1.148 6 H CA 0.076 55.999 56.048 -0.209 0.000 1.401 6 H CB 0.427 30.103 29.762 -0.143 0.000 1.461 6 H HN 0.931 nan 8.280 nan 0.000 0.588 7 H N -0.152 118.850 119.070 -0.112 0.000 2.690 7 H HA 0.283 4.839 4.556 -0.001 0.000 0.368 7 H C 1.378 176.630 175.328 -0.127 0.000 1.150 7 H CA -0.279 55.712 56.048 -0.095 0.000 1.174 7 H CB 1.036 30.767 29.762 -0.051 0.000 1.684 7 H HN 0.857 nan 8.280 nan 0.000 0.538 8 H N 2.317 121.073 119.070 -0.523 0.000 2.491 8 H HA -0.069 4.486 4.556 -0.001 0.000 0.290 8 H C 0.302 175.603 175.328 -0.046 0.000 1.050 8 H CA 1.411 57.275 56.048 -0.307 0.000 1.309 8 H CB 0.312 29.803 29.762 -0.452 0.000 1.392 8 H HN 0.621 nan 8.280 nan 0.000 0.554 9 H N -0.000 118.891 119.070 -0.298 0.000 2.408 9 H HA 0.167 4.722 4.556 -0.001 0.000 0.271 9 H C 0.399 175.637 175.328 -0.150 0.000 0.957 9 H CA -0.081 55.848 56.048 -0.200 0.000 1.170 9 H CB 0.088 29.628 29.762 -0.369 0.000 1.458 9 H HN 0.339 nan 8.280 nan 0.000 0.491 10 H N 1.904 121.074 119.070 0.166 0.000 2.722 10 H HA 0.159 4.714 4.556 -0.001 0.000 0.328 10 H C 0.814 176.121 175.328 -0.035 0.000 1.067 10 H CA -0.032 55.967 56.048 -0.082 0.000 1.447 10 H CB 1.378 30.942 29.762 -0.330 0.000 1.469 10 H HN 0.164 nan 8.280 nan 0.000 0.544 11 R N 2.741 123.277 120.500 0.060 0.000 2.357 11 R HA 0.090 4.429 4.340 -0.001 0.000 0.296 11 R C -0.598 175.688 176.300 -0.023 0.000 1.052 11 R CA -0.683 55.425 56.100 0.014 0.000 0.988 11 R CB 0.646 30.939 30.300 -0.013 0.000 1.025 11 R HN 0.570 nan 8.270 nan 0.000 0.469 12 Q N 2.704 122.504 119.800 0.001 0.000 2.300 12 Q HA 0.002 4.341 4.340 -0.001 0.000 0.280 12 Q C 0.355 176.322 176.000 -0.055 0.000 1.033 12 Q CA 0.685 56.489 55.803 0.003 0.000 0.903 12 Q CB 1.122 29.912 28.738 0.087 0.000 1.195 12 Q HN 0.541 nan 8.270 nan 0.000 0.386 13 K N 1.350 121.680 120.400 -0.117 0.000 2.323 13 K HA 0.061 4.380 4.320 -0.001 0.000 0.197 13 K C -0.505 175.862 176.600 -0.389 0.000 1.043 13 K CA 0.407 56.491 56.287 -0.340 0.000 0.997 13 K CB 0.517 32.608 32.500 -0.682 0.000 0.807 13 K HN 0.489 nan 8.250 nan 0.000 0.497 14 W N 1.834 123.151 121.300 0.028 0.000 2.799 14 W HA 0.255 4.914 4.660 -0.001 0.000 0.349 14 W C -0.436 176.013 176.519 -0.117 0.000 1.100 14 W CA -0.865 56.464 57.345 -0.026 0.000 1.174 14 W CB 1.159 30.709 29.460 0.150 0.000 1.427 14 W HN -0.106 nan 8.180 nan 0.000 0.547 15 E N 0.295 120.435 120.200 -0.101 0.000 2.369 15 E HA 0.715 5.064 4.350 -0.001 0.000 0.270 15 E C -1.723 174.695 176.600 -0.303 0.000 0.909 15 E CA -1.124 55.231 56.400 -0.075 0.000 0.775 15 E CB 2.236 31.988 29.700 0.088 0.000 1.270 15 E HN 0.444 nan 8.360 nan 0.000 0.445 16 W N 0.567 121.980 121.300 0.188 0.000 3.033 16 W HA 0.505 5.164 4.660 -0.001 0.000 0.336 16 W C -0.688 175.676 176.519 -0.258 0.000 1.173 16 W CA -0.815 56.498 57.345 -0.055 0.000 1.185 16 W CB 2.324 31.421 29.460 -0.605 0.000 1.425 16 W HN 0.395 nan 8.180 nan 0.000 0.536 17 K N 2.023 122.351 120.400 -0.120 0.000 2.535 17 K HA 0.581 4.900 4.320 -0.001 0.000 0.250 17 K C -1.121 175.430 176.600 -0.081 0.000 0.948 17 K CA -0.671 55.408 56.287 -0.346 0.000 0.796 17 K CB 1.749 33.585 32.500 -1.107 0.000 1.216 17 K HN 0.441 nan 8.250 nan 0.000 0.432 18 V N 0.767 120.705 119.914 0.041 0.000 2.617 18 V HA 0.725 4.844 4.120 -0.001 0.000 0.298 18 V C 0.532 176.640 176.094 0.023 0.000 1.048 18 V CA -0.574 61.777 62.300 0.085 0.000 0.964 18 V CB 1.340 33.251 31.823 0.146 0.000 1.004 18 V HN 0.782 nan 8.190 nan 0.000 0.466 19 G N 1.785 110.607 108.800 0.037 0.000 2.467 19 G HA2 0.472 4.431 3.960 -0.001 0.000 0.257 19 G HA3 0.472 4.431 3.960 -0.001 0.000 0.257 19 G C 0.585 175.497 174.900 0.020 0.000 1.227 19 G CA 0.253 45.367 45.100 0.023 0.000 0.835 19 G HN 1.501 nan 8.290 nan 0.000 0.556 20 T N -1.510 113.045 114.554 0.001 0.000 3.231 20 T HA 0.279 4.628 4.350 -0.001 0.000 0.292 20 T C 1.424 176.099 174.700 -0.043 0.000 1.001 20 T CA 0.510 62.600 62.100 -0.016 0.000 0.920 20 T CB 0.808 69.664 68.868 -0.019 0.000 1.140 20 T HN 0.628 nan 8.240 nan 0.000 0.525 21 G N 0.974 109.755 108.800 -0.033 0.000 3.189 21 G HA2 0.367 4.327 3.960 -0.001 0.000 0.225 21 G HA3 0.367 4.327 3.960 -0.001 0.000 0.225 21 G C 0.835 175.634 174.900 -0.167 0.000 1.159 21 G CA -0.202 44.852 45.100 -0.077 0.000 0.763 21 G HN 0.550 nan 8.290 nan 0.000 0.549 22 L N 0.816 121.968 121.223 -0.118 0.000 2.808 22 L HA 0.210 4.550 4.340 -0.001 0.000 0.246 22 L C 1.561 178.328 176.870 -0.172 0.000 1.153 22 L CA -0.089 54.706 54.840 -0.075 0.000 0.956 22 L CB 0.300 42.468 42.059 0.181 0.000 1.270 22 L HN 0.220 nan 8.230 nan 0.000 0.528 23 N N -0.285 118.257 118.700 -0.263 0.000 2.205 23 N HA 0.036 4.776 4.740 -0.001 0.000 0.201 23 N C 0.928 176.258 175.510 -0.301 0.000 1.128 23 N CA 0.428 53.336 53.050 -0.236 0.000 0.867 23 N CB 0.749 39.142 38.487 -0.157 0.000 0.996 23 N HN 0.096 nan 8.380 nan 0.000 0.503 24 G N 0.211 108.762 108.800 -0.414 0.000 4.331 24 G HA2 0.316 4.276 3.960 -0.001 0.000 0.299 24 G HA3 0.316 4.276 3.960 -0.001 0.000 0.299 24 G C -0.894 173.842 174.900 -0.274 0.000 1.158 24 G CA -0.447 44.475 45.100 -0.296 0.000 0.916 24 G HN 0.016 nan 8.290 nan 0.000 0.553 25 F N 1.093 121.016 119.950 -0.046 0.000 2.471 25 F HA 0.489 5.016 4.527 -0.001 0.000 0.353 25 F C 1.088 176.929 175.800 0.069 0.000 1.113 25 F CA -0.038 57.995 58.000 0.055 0.000 1.262 25 F CB 1.594 40.700 39.000 0.177 0.000 1.146 25 F HN 0.101 nan 8.300 nan 0.000 0.578 26 G N 1.652 110.621 108.800 0.282 0.000 2.675 26 G HA2 0.537 4.497 3.960 -0.001 0.000 0.297 26 G HA3 0.537 4.497 3.960 -0.001 0.000 0.297 26 G C -1.199 173.811 174.900 0.183 0.000 1.399 26 G CA -0.440 44.768 45.100 0.179 0.000 0.981 26 G HN 0.598 nan 8.290 nan 0.000 0.519 27 S N -0.409 115.402 115.700 0.186 0.000 2.671 27 S HA 0.803 5.273 4.470 -0.001 0.000 0.299 27 S C 0.029 174.686 174.600 0.095 0.000 1.116 27 S CA -0.675 57.612 58.200 0.146 0.000 0.912 27 S CB 2.057 65.362 63.200 0.176 0.000 1.130 27 S HN 1.209 nan 8.310 nan 0.000 0.501 28 V N 0.229 120.178 119.914 0.060 0.000 2.919 28 V HA 0.606 4.725 4.120 -0.001 0.000 0.316 28 V C 0.935 177.035 176.094 0.011 0.000 1.077 28 V CA -0.800 61.519 62.300 0.033 0.000 0.977 28 V CB 1.163 33.000 31.823 0.024 0.000 1.039 28 V HN 0.725 nan 8.190 nan 0.000 0.441 29 L N 2.205 123.424 121.223 -0.008 0.000 2.043 29 L HA -0.068 4.271 4.340 -0.001 0.000 0.212 29 L C 2.106 178.959 176.870 -0.028 0.000 1.075 29 L CA 2.020 56.840 54.840 -0.034 0.000 0.752 29 L CB -1.219 40.816 42.059 -0.040 0.000 0.891 29 L HN 0.901 nan 8.230 nan 0.000 0.432 30 N N 0.010 118.701 118.700 -0.015 0.000 2.443 30 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 30 N C 1.286 176.790 175.510 -0.010 0.000 1.037 30 N CA 1.032 54.074 53.050 -0.013 0.000 0.896 30 N CB -0.341 38.142 38.487 -0.006 0.000 0.959 30 N HN 0.452 nan 8.380 nan 0.000 0.442 31 D N -0.057 120.340 120.400 -0.005 0.000 2.264 31 D HA -0.033 4.606 4.640 -0.001 0.000 0.208 31 D C 0.325 176.615 176.300 -0.017 0.000 0.966 31 D CA 0.365 54.363 54.000 -0.004 0.000 0.864 31 D CB 0.085 40.892 40.800 0.012 0.000 0.933 31 D HN 0.163 nan 8.370 nan 0.000 0.499 32 L N 0.652 121.860 121.223 -0.025 0.000 2.417 32 L HA 0.187 4.527 4.340 -0.001 0.000 0.268 32 L C 1.238 178.092 176.870 -0.026 0.000 1.158 32 L CA 0.131 54.953 54.840 -0.030 0.000 0.819 32 L CB 1.174 43.207 42.059 -0.044 0.000 1.112 32 L HN -0.058 nan 8.230 nan 0.000 0.458 33 T N -1.768 112.771 114.554 -0.025 0.000 2.870 33 T HA 0.475 4.824 4.350 -0.001 0.000 0.277 33 T C 0.089 174.778 174.700 -0.019 0.000 1.000 33 T CA -0.762 61.324 62.100 -0.024 0.000 0.982 33 T CB 0.851 69.702 68.868 -0.028 0.000 1.249 33 T HN 0.538 nan 8.240 nan 0.000 0.589 34 N N 0.132 118.820 118.700 -0.019 0.000 2.727 34 N HA -0.046 4.693 4.740 -0.001 0.000 0.251 34 N C 0.627 176.131 175.510 -0.011 0.000 1.040 34 N CA 1.107 54.147 53.050 -0.016 0.000 0.712 34 N CB -1.622 36.855 38.487 -0.018 0.000 0.912 34 N HN 1.601 nan 8.380 nan 0.000 0.545 35 G N -1.100 107.691 108.800 -0.014 0.000 2.295 35 G HA2 0.131 4.090 3.960 -0.001 0.000 0.287 35 G HA3 0.131 4.090 3.960 -0.001 0.000 0.287 35 G C 1.055 175.944 174.900 -0.018 0.000 1.055 35 G CA 0.860 45.952 45.100 -0.015 0.000 0.922 35 G HN 1.756 nan 8.290 nan 0.000 0.503 36 G N -1.642 107.143 108.800 -0.025 0.000 2.160 36 G HA2 0.005 3.964 3.960 -0.001 0.000 0.251 36 G HA3 0.005 3.964 3.960 -0.001 0.000 0.251 36 G C 1.136 176.017 174.900 -0.031 0.000 1.008 36 G CA 1.708 46.781 45.100 -0.045 0.000 0.724 36 G HN 2.332 nan 8.290 nan 0.000 0.514 37 T N -3.656 110.909 114.554 0.019 0.000 2.971 37 T HA 0.442 4.791 4.350 -0.001 0.000 0.252 37 T C 0.656 175.452 174.700 0.160 0.000 1.022 37 T CA 0.922 63.084 62.100 0.103 0.000 0.980 37 T CB 0.696 69.605 68.868 0.069 0.000 1.044 37 T HN 0.517 nan 8.240 nan 0.000 0.501 38 K N 0.971 121.410 120.400 0.065 0.000 2.463 38 K HA 0.579 4.898 4.320 -0.001 0.000 0.255 38 K C -1.948 174.641 176.600 -0.018 0.000 0.942 38 K CA -1.090 55.200 56.287 0.005 0.000 0.814 38 K CB 1.679 34.154 32.500 -0.041 0.000 1.122 38 K HN 0.150 nan 8.250 nan 0.000 0.425 39 L N 3.786 124.972 121.223 -0.061 0.000 2.298 39 L HA 0.449 4.788 4.340 -0.001 0.000 0.284 39 L C -1.222 175.548 176.870 -0.166 0.000 1.013 39 L CA 0.224 55.002 54.840 -0.104 0.000 0.824 39 L CB 1.691 43.670 42.059 -0.133 0.000 1.221 39 L HN 0.581 nan 8.230 nan 0.000 0.418 40 T N 6.742 121.221 114.554 -0.125 0.000 2.772 40 T HA 0.569 4.918 4.350 -0.001 0.000 0.288 40 T C -0.054 174.567 174.700 -0.131 0.000 0.994 40 T CA -0.075 61.943 62.100 -0.137 0.000 0.951 40 T CB 0.565 69.372 68.868 -0.103 0.000 0.933 40 T HN 0.406 nan 8.240 nan 0.000 0.447 41 I N 3.169 123.631 120.570 -0.179 0.000 2.339 41 I HA 0.242 4.411 4.170 -0.001 0.000 0.290 41 I C 0.430 176.456 176.117 -0.151 0.000 0.994 41 I CA -0.624 60.553 61.300 -0.205 0.000 1.191 41 I CB 1.473 39.216 38.000 -0.429 0.000 1.343 41 I HN 0.486 nan 8.210 nan 0.000 0.458 42 T N 6.081 120.586 114.554 -0.081 0.000 2.729 42 T HA 0.269 4.618 4.350 -0.001 0.000 0.296 42 T C 0.098 174.802 174.700 0.007 0.000 0.928 42 T CA -0.356 61.724 62.100 -0.034 0.000 1.045 42 T CB 0.751 69.611 68.868 -0.012 0.000 0.902 42 T HN 0.167 nan 8.240 nan 0.000 0.500 43 V N 5.098 125.031 119.914 0.031 0.000 2.465 43 V HA 0.494 4.613 4.120 -0.001 0.000 0.279 43 V C 0.888 177.056 176.094 0.123 0.000 1.045 43 V CA -0.751 61.620 62.300 0.119 0.000 0.938 43 V CB 1.269 33.179 31.823 0.145 0.000 0.986 43 V HN 1.061 nan 8.190 nan 0.000 0.467 44 T N 0.642 115.282 114.554 0.143 0.000 2.940 44 T HA 0.701 5.051 4.350 -0.001 0.000 0.288 44 T C 0.822 175.586 174.700 0.105 0.000 1.033 44 T CA 0.086 62.248 62.100 0.103 0.000 1.033 44 T CB 1.716 70.633 68.868 0.083 0.000 1.079 44 T HN 1.681 nan 8.240 nan 0.000 0.496 45 G N 1.512 110.356 108.800 0.073 0.000 2.175 45 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.244 45 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.244 45 G C 0.107 175.044 174.900 0.062 0.000 0.982 45 G CA -0.111 45.025 45.100 0.059 0.000 0.641 45 G HN 1.525 nan 8.290 nan 0.000 0.527 46 N N -0.271 118.483 118.700 0.090 0.000 2.610 46 N HA -0.150 4.589 4.740 -0.001 0.000 0.271 46 N C -0.091 175.623 175.510 0.340 0.000 1.146 46 N CA 1.254 54.381 53.050 0.128 0.000 0.711 46 N CB -0.395 37.926 38.487 -0.276 0.000 0.883 46 N HN 0.725 nan 8.380 nan 0.000 0.548 47 K N 1.370 121.994 120.400 0.373 0.000 2.297 47 K HA 0.255 4.575 4.320 -0.001 0.000 0.286 47 K C -2.142 174.623 176.600 0.274 0.000 1.053 47 K CA -1.550 54.908 56.287 0.285 0.000 0.940 47 K CB 0.833 33.457 32.500 0.206 0.000 1.019 47 K HN 0.147 nan 8.250 nan 0.000 0.475 48 P HA 0.068 nan 4.420 nan 0.000 0.271 48 P C 0.025 177.338 177.300 0.022 0.000 1.216 48 P CA 0.080 63.217 63.100 0.061 0.000 0.776 48 P CB 0.891 32.646 31.700 0.093 0.000 0.881 49 I N 1.437 121.988 120.570 -0.030 0.000 2.900 49 I HA 0.113 4.282 4.170 -0.001 0.000 0.251 49 I C 0.701 176.868 176.117 0.084 0.000 1.102 49 I CA 0.629 61.955 61.300 0.042 0.000 1.457 49 I CB 0.141 38.169 38.000 0.046 0.000 1.285 49 I HN 0.192 nan 8.210 nan 0.000 0.459 50 L N 1.335 122.629 121.223 0.117 0.000 2.438 50 L HA 0.575 4.915 4.340 -0.001 0.000 0.270 50 L C -1.434 175.606 176.870 0.283 0.000 0.972 50 L CA -0.303 54.679 54.840 0.238 0.000 0.831 50 L CB 1.692 43.971 42.059 0.366 0.000 1.273 50 L HN -0.073 nan 8.230 nan 0.000 0.405 51 L N 4.296 125.672 121.223 0.255 0.000 2.362 51 L HA 0.944 5.284 4.340 -0.001 0.000 0.271 51 L C 0.159 177.316 176.870 0.479 0.000 1.002 51 L CA -0.698 54.325 54.840 0.305 0.000 0.818 51 L CB 2.061 44.173 42.059 0.089 0.000 1.298 51 L HN 0.774 nan 8.230 nan 0.000 0.420 52 G N 1.817 110.882 108.800 0.442 0.000 2.620 52 G HA2 0.806 4.766 3.960 -0.001 0.000 0.301 52 G HA3 0.806 4.766 3.960 -0.001 0.000 0.301 52 G C -1.494 173.452 174.900 0.077 0.000 1.347 52 G CA -0.592 44.456 45.100 -0.087 0.000 0.971 52 G HN 0.707 nan 8.290 nan 0.000 0.488 53 R N -0.604 119.847 120.500 -0.082 0.000 2.710 53 R HA 0.672 5.011 4.340 -0.001 0.000 0.270 53 R C -0.456 175.827 176.300 -0.029 0.000 1.021 53 R CA -0.849 55.241 56.100 -0.017 0.000 0.889 53 R CB 0.839 30.953 30.300 -0.311 0.000 1.243 53 R HN 0.616 nan 8.270 nan 0.000 0.464 54 T N -0.697 113.762 114.554 -0.159 0.000 2.916 54 T HA 0.075 4.425 4.350 -0.001 0.000 0.303 54 T C 0.898 175.423 174.700 -0.292 0.000 1.025 54 T CA -0.539 61.302 62.100 -0.432 0.000 1.142 54 T CB 1.441 70.021 68.868 -0.480 0.000 0.947 54 T HN 0.810 nan 8.240 nan 0.000 0.544 55 K N 1.591 121.836 120.400 -0.258 0.000 2.148 55 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 55 K C 0.853 177.352 176.600 -0.168 0.000 1.050 55 K CA 1.099 57.267 56.287 -0.197 0.000 0.942 55 K CB 0.157 32.578 32.500 -0.132 0.000 0.724 55 K HN 0.944 nan 8.250 nan 0.000 0.446 56 E N -1.953 118.161 120.200 -0.144 0.000 2.439 56 E HA 0.448 4.798 4.350 -0.001 0.000 0.279 56 E C -1.591 174.938 176.600 -0.119 0.000 1.077 56 E CA -1.124 55.204 56.400 -0.120 0.000 0.849 56 E CB 0.785 30.437 29.700 -0.080 0.000 1.408 56 E HN -0.004 nan 8.360 nan 0.000 0.457 57 A N 0.628 123.361 122.820 -0.145 0.000 2.366 57 A HA 0.608 4.927 4.320 -0.001 0.000 0.249 57 A C -0.555 176.954 177.584 -0.125 0.000 1.084 57 A CA -0.088 51.805 52.037 -0.240 0.000 0.794 57 A CB -0.335 18.538 19.000 -0.211 0.000 1.034 57 A HN 0.577 nan 8.150 nan 0.000 0.491 58 F N -1.869 117.991 119.950 -0.149 0.000 2.662 58 F HA 0.779 5.306 4.527 -0.001 0.000 0.312 58 F C -0.020 175.733 175.800 -0.079 0.000 1.113 58 F CA -0.926 57.002 58.000 -0.119 0.000 0.951 58 F CB 0.952 39.864 39.000 -0.145 0.000 1.344 58 F HN 0.742 nan 8.300 nan 0.000 0.462 59 A N 0.681 123.637 122.820 0.227 0.000 2.271 59 A HA 0.802 5.122 4.320 -0.001 0.000 0.288 59 A C -0.032 177.699 177.584 0.246 0.000 1.094 59 A CA 0.183 52.305 52.037 0.141 0.000 0.828 59 A CB 0.392 19.439 19.000 0.078 0.000 1.091 59 A HN 1.245 nan 8.150 nan 0.000 0.493 60 T N -1.562 113.100 114.554 0.180 0.000 2.916 60 T HA 0.753 5.102 4.350 -0.001 0.000 0.292 60 T C -3.032 171.745 174.700 0.129 0.000 1.064 60 T CA -1.830 60.389 62.100 0.197 0.000 1.011 60 T CB 1.167 70.198 68.868 0.273 0.000 1.152 60 T HN 0.390 nan 8.240 nan 0.000 0.510 61 P HA 0.378 nan 4.420 nan 0.000 0.272 61 P C -0.616 176.731 177.300 0.078 0.000 1.230 61 P CA -0.622 62.531 63.100 0.088 0.000 0.788 61 P CB 0.315 32.045 31.700 0.050 0.000 0.949 62 V N 1.543 121.502 119.914 0.075 0.000 2.732 62 V HA 0.110 4.229 4.120 -0.001 0.000 0.297 62 V C 0.616 176.689 176.094 -0.035 0.000 1.060 62 V CA -0.285 62.017 62.300 0.003 0.000 1.038 62 V CB 0.459 32.268 31.823 -0.023 0.000 1.003 62 V HN 0.589 nan 8.190 nan 0.000 0.481 63 T N 3.626 118.124 114.554 -0.093 0.000 2.891 63 T HA 0.061 4.410 4.350 -0.001 0.000 0.296 63 T C 0.590 175.217 174.700 -0.120 0.000 1.025 63 T CA 0.160 62.194 62.100 -0.110 0.000 1.149 63 T CB 0.088 68.847 68.868 -0.182 0.000 1.007 63 T HN 1.023 nan 8.240 nan 0.000 0.528 64 S N 2.398 118.048 115.700 -0.085 0.000 2.580 64 S HA 0.514 4.983 4.470 -0.001 0.000 0.274 64 S C 1.416 175.933 174.600 -0.138 0.000 1.329 64 S CA -0.159 57.992 58.200 -0.081 0.000 1.036 64 S CB 0.907 64.078 63.200 -0.049 0.000 0.919 64 S HN 1.520 nan 8.310 nan 0.000 0.515 65 G N 0.853 109.562 108.800 -0.153 0.000 2.175 65 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 65 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 65 G C 0.092 174.858 174.900 -0.223 0.000 0.982 65 G CA 0.102 45.102 45.100 -0.167 0.000 0.641 65 G HN 1.075 nan 8.290 nan 0.000 0.527 66 V N 0.233 119.982 119.914 -0.275 0.000 5.546 66 V HA 0.600 4.719 4.120 -0.001 0.000 0.279 66 V C 0.731 176.648 176.094 -0.294 0.000 1.521 66 V CA 0.391 62.472 62.300 -0.365 0.000 0.732 66 V CB 0.924 32.391 31.823 -0.593 0.000 1.397 66 V HN 0.268 nan 8.190 nan 0.000 0.420 67 D N 0.019 120.181 120.400 -0.396 0.000 3.058 67 D HA 0.218 4.857 4.640 -0.001 0.000 0.272 67 D C 1.065 177.297 176.300 -0.113 0.000 1.350 67 D CA 0.371 53.972 54.000 -0.665 0.000 0.863 67 D CB 0.333 40.464 40.800 -1.115 0.000 1.064 67 D HN 0.501 nan 8.370 nan 0.000 0.488 68 G N 0.368 109.183 108.800 0.025 0.000 2.394 68 G HA2 0.007 3.966 3.960 -0.001 0.000 0.215 68 G HA3 0.007 3.966 3.960 -0.001 0.000 0.215 68 G C 0.694 175.831 174.900 0.394 0.000 1.165 68 G CA 0.183 45.391 45.100 0.181 0.000 0.784 68 G HN 0.353 nan 8.290 nan 0.000 0.535 69 I N 1.854 122.605 120.570 0.301 0.000 2.428 69 I HA 0.309 4.478 4.170 -0.001 0.000 0.279 69 I C -2.720 173.397 176.117 -0.000 0.000 1.040 69 I CA -3.002 58.388 61.300 0.150 0.000 1.171 69 I CB 1.341 39.415 38.000 0.122 0.000 1.312 69 I HN -0.127 nan 8.210 nan 0.000 0.470 70 P HA 0.191 nan 4.420 nan 0.000 0.271 70 P C -0.738 176.414 177.300 -0.247 0.000 1.216 70 P CA 0.350 63.131 63.100 -0.533 0.000 0.771 70 P CB 0.309 31.713 31.700 -0.494 0.000 0.864 71 H N 1.897 120.712 119.070 -0.425 0.000 2.466 71 H HA 0.498 5.053 4.556 -0.001 0.000 0.338 71 H C -0.158 174.888 175.328 -0.469 0.000 1.091 71 H CA -0.891 54.998 56.048 -0.265 0.000 1.207 71 H CB 1.267 30.961 29.762 -0.113 0.000 1.466 71 H HN 0.261 nan 8.280 nan 0.000 0.493 72 I N 2.584 122.933 120.570 -0.368 0.000 2.406 72 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 72 I C -0.405 175.288 176.117 -0.706 0.000 0.999 72 I CA -0.461 60.450 61.300 -0.648 0.000 1.124 72 I CB 1.528 39.090 38.000 -0.730 0.000 1.289 72 I HN 0.580 nan 8.210 nan 0.000 0.441 73 A N 6.388 128.748 122.820 -0.766 0.000 2.414 73 A HA 0.877 5.196 4.320 -0.001 0.000 0.306 73 A C -1.366 175.761 177.584 -0.762 0.000 1.054 73 A CA -0.359 51.295 52.037 -0.639 0.000 0.724 73 A CB 0.975 19.770 19.000 -0.342 0.000 1.267 73 A HN 0.493 nan 8.150 nan 0.000 0.418 74 F N 0.808 120.629 119.950 -0.216 0.000 2.508 74 F HA 0.720 5.247 4.527 -0.001 0.000 0.325 74 F C 0.815 176.516 175.800 -0.164 0.000 1.090 74 F CA -0.142 57.729 58.000 -0.215 0.000 0.945 74 F CB 2.768 41.593 39.000 -0.291 0.000 1.156 74 F HN 0.656 nan 8.300 nan 0.000 0.463 75 T N -1.750 112.832 114.554 0.046 0.000 2.883 75 T HA 0.612 4.962 4.350 -0.001 0.000 0.296 75 T C -1.000 173.710 174.700 0.018 0.000 1.117 75 T CA -1.023 61.079 62.100 0.005 0.000 1.006 75 T CB 2.111 70.960 68.868 -0.031 0.000 1.191 75 T HN 0.471 nan 8.240 nan 0.000 0.508 76 D N -0.266 120.130 120.400 -0.006 0.000 2.506 76 D HA 0.169 4.809 4.640 -0.001 0.000 0.272 76 D C 1.284 177.593 176.300 0.015 0.000 1.214 76 D CA -1.035 52.968 54.000 0.005 0.000 1.067 76 D CB 0.022 40.786 40.800 -0.060 0.000 1.117 76 D HN 0.738 nan 8.370 nan 0.000 0.578 77 Y N -1.957 118.360 120.300 0.029 0.000 2.497 77 Y HA 0.113 4.663 4.550 -0.001 0.000 0.292 77 Y C 1.302 177.209 175.900 0.012 0.000 1.137 77 Y CA 0.838 58.950 58.100 0.020 0.000 1.285 77 Y CB -0.389 38.089 38.460 0.029 0.000 0.991 77 Y HN 0.329 nan 8.280 nan 0.000 0.556 78 E N 0.271 120.273 120.200 -0.330 0.000 2.479 78 E HA 0.191 4.540 4.350 -0.001 0.000 0.193 78 E C 1.534 178.074 176.600 -0.101 0.000 1.049 78 E CA 0.395 56.661 56.400 -0.223 0.000 0.870 78 E CB 0.168 29.651 29.700 -0.361 0.000 0.944 78 E HN 0.725 nan 8.360 nan 0.000 0.492 79 G N 1.184 109.938 108.800 -0.076 0.000 2.175 79 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 79 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 79 G C 0.381 175.247 174.900 -0.058 0.000 0.982 79 G CA 0.003 45.073 45.100 -0.051 0.000 0.641 79 G HN 0.448 nan 8.290 nan 0.000 0.527 80 A N 0.237 123.012 122.820 -0.076 0.000 2.407 80 A HA 0.732 5.051 4.320 -0.001 0.000 0.248 80 A C 1.014 178.571 177.584 -0.045 0.000 1.082 80 A CA 1.053 53.052 52.037 -0.062 0.000 0.785 80 A CB 0.634 19.588 19.000 -0.076 0.000 1.020 80 A HN 1.683 nan 8.150 nan 0.000 0.489 81 S N 0.580 116.258 115.700 -0.036 0.000 2.552 81 S HA 0.293 4.763 4.470 -0.001 0.000 0.289 81 S C -0.165 174.428 174.600 -0.012 0.000 1.304 81 S CA -0.255 57.929 58.200 -0.026 0.000 1.063 81 S CB -0.191 62.992 63.200 -0.028 0.000 0.848 81 S HN 0.734 nan 8.310 nan 0.000 0.499 82 V N 6.105 126.024 119.914 0.008 0.000 2.357 82 V HA 0.368 4.488 4.120 -0.001 0.000 0.284 82 V C 0.273 176.369 176.094 0.002 0.000 1.018 82 V CA -0.737 61.569 62.300 0.009 0.000 0.841 82 V CB 1.343 33.160 31.823 -0.010 0.000 0.991 82 V HN 0.928 nan 8.190 nan 0.000 0.437 83 E N 4.249 124.437 120.200 -0.020 0.000 2.229 83 E HA 0.312 4.662 4.350 -0.001 0.000 0.283 83 E C -1.004 175.534 176.600 -0.104 0.000 1.030 83 E CA -0.792 55.577 56.400 -0.053 0.000 0.836 83 E CB 1.385 31.048 29.700 -0.062 0.000 1.068 83 E HN 0.542 nan 8.360 nan 0.000 0.401 84 L N 5.522 126.671 121.223 -0.122 0.000 2.278 84 L HA 0.322 4.661 4.340 -0.001 0.000 0.287 84 L C -0.445 176.291 176.870 -0.223 0.000 1.072 84 L CA 0.275 55.004 54.840 -0.186 0.000 0.819 84 L CB 0.642 42.596 42.059 -0.175 0.000 1.176 84 L HN 0.553 nan 8.230 nan 0.000 0.435 85 R N 3.535 123.821 120.500 -0.356 0.000 2.670 85 R HA 0.467 4.806 4.340 -0.001 0.000 0.289 85 R C -0.678 175.440 176.300 -0.303 0.000 0.965 85 R CA -0.656 55.197 56.100 -0.411 0.000 0.899 85 R CB 1.173 31.052 30.300 -0.702 0.000 1.173 85 R HN 0.742 nan 8.270 nan 0.000 0.456 86 N N 4.356 123.004 118.700 -0.087 0.000 2.520 86 N HA 0.217 4.957 4.740 -0.001 0.000 0.273 86 N C -2.368 173.233 175.510 0.152 0.000 1.155 86 N CA -1.152 51.943 53.050 0.075 0.000 0.967 86 N CB 0.925 39.474 38.487 0.104 0.000 1.092 86 N HN 0.345 nan 8.380 nan 0.000 0.457 87 P HA 0.011 nan 4.420 nan 0.000 0.275 87 P C -0.637 176.753 177.300 0.150 0.000 1.228 87 P CA -0.141 63.136 63.100 0.294 0.000 0.786 87 P CB 0.574 32.401 31.700 0.211 0.000 0.927 88 D N 0.497 120.967 120.400 0.118 0.000 2.423 88 D HA 0.302 4.942 4.640 -0.001 0.000 0.238 88 D C 1.564 177.892 176.300 0.047 0.000 1.142 88 D CA 1.171 55.213 54.000 0.070 0.000 0.884 88 D CB -0.046 40.785 40.800 0.052 0.000 1.199 88 D HN 0.825 nan 8.370 nan 0.000 0.438 89 G N 1.016 109.838 108.800 0.036 0.000 2.179 89 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.257 89 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.257 89 G C -0.049 174.865 174.900 0.023 0.000 1.010 89 G CA 0.088 45.202 45.100 0.023 0.000 0.736 89 G HN 0.549 nan 8.290 nan 0.000 0.513 90 E N 0.729 120.950 120.200 0.035 0.000 2.176 90 E HA 0.567 4.917 4.350 -0.001 0.000 0.267 90 E C 0.355 176.972 176.600 0.028 0.000 0.893 90 E CA 0.149 56.567 56.400 0.030 0.000 0.761 90 E CB 1.681 31.406 29.700 0.043 0.000 1.133 90 E HN 0.526 nan 8.360 nan 0.000 0.409 91 T N -1.028 113.534 114.554 0.013 0.000 2.887 91 T HA 0.444 4.793 4.350 -0.001 0.000 0.288 91 T C 0.150 174.849 174.700 -0.003 0.000 1.021 91 T CA -0.777 61.326 62.100 0.006 0.000 1.000 91 T CB 1.423 70.288 68.868 -0.005 0.000 1.034 91 T HN 0.535 nan 8.240 nan 0.000 0.467 92 E N -0.186 120.009 120.200 -0.009 0.000 3.070 92 E HA -0.204 4.146 4.350 -0.001 0.000 0.285 92 E C 0.319 176.903 176.600 -0.027 0.000 0.972 92 E CA 0.706 57.097 56.400 -0.015 0.000 0.915 92 E CB -1.429 28.265 29.700 -0.010 0.000 1.466 92 E HN 0.796 nan 8.360 nan 0.000 0.432 93 K N -0.514 119.862 120.400 -0.041 0.000 2.450 93 K HA 0.187 4.506 4.320 -0.001 0.000 0.206 93 K C 1.048 177.562 176.600 -0.144 0.000 1.148 93 K CA 0.379 56.631 56.287 -0.058 0.000 1.014 93 K CB 1.205 33.691 32.500 -0.022 0.000 0.966 93 K HN 0.226 nan 8.250 nan 0.000 0.566 94 G N 2.745 111.391 108.800 -0.257 0.000 2.323 94 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.292 94 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.292 94 G C -0.157 174.445 174.900 -0.496 0.000 1.040 94 G CA 0.199 44.844 45.100 -0.759 0.000 0.942 94 G HN 0.127 nan 8.290 nan 0.000 0.506 95 L N -0.310 120.876 121.223 -0.062 0.000 2.334 95 L HA 0.778 5.117 4.340 -0.001 0.000 0.277 95 L C 0.638 177.699 176.870 0.319 0.000 1.075 95 L CA -0.112 54.803 54.840 0.124 0.000 0.804 95 L CB 1.700 43.821 42.059 0.103 0.000 1.174 95 L HN 0.464 nan 8.230 nan 0.000 0.438 96 A N 2.330 125.329 122.820 0.299 0.000 2.594 96 A HA 0.834 5.153 4.320 -0.001 0.000 0.291 96 A C -1.751 175.958 177.584 0.208 0.000 1.105 96 A CA -0.458 51.718 52.037 0.232 0.000 0.694 96 A CB 1.782 20.898 19.000 0.193 0.000 1.291 96 A HN 0.661 nan 8.150 nan 0.000 0.410 97 Y N -1.661 118.674 120.300 0.057 0.000 2.615 97 Y HA 0.867 5.417 4.550 -0.001 0.000 0.341 97 Y C -1.049 174.880 175.900 0.048 0.000 1.089 97 Y CA -2.007 56.064 58.100 -0.048 0.000 1.049 97 Y CB 1.086 39.487 38.460 -0.098 0.000 1.296 97 Y HN 1.078 nan 8.280 nan 0.000 0.470 98 F N -0.857 119.116 119.950 0.039 0.000 2.626 98 F HA 0.862 5.388 4.527 -0.001 0.000 0.311 98 F C -2.057 173.788 175.800 0.074 0.000 1.088 98 F CA -1.601 56.362 58.000 -0.062 0.000 0.949 98 F CB 1.495 40.372 39.000 -0.205 0.000 1.322 98 F HN 0.431 nan 8.300 nan 0.000 0.461 99 V N 3.213 123.270 119.914 0.238 0.000 2.604 99 V HA 0.621 4.740 4.120 -0.001 0.000 0.305 99 V C -0.518 175.673 176.094 0.161 0.000 1.043 99 V CA -0.722 61.661 62.300 0.138 0.000 0.888 99 V CB 1.838 33.730 31.823 0.114 0.000 0.995 99 V HN 0.751 nan 8.190 nan 0.000 0.429 100 L N 5.820 127.123 121.223 0.132 0.000 2.388 100 L HA 0.582 4.922 4.340 -0.001 0.000 0.264 100 L C -2.573 174.357 176.870 0.099 0.000 0.998 100 L CA -1.873 53.053 54.840 0.143 0.000 0.817 100 L CB 3.318 45.513 42.059 0.226 0.000 1.338 100 L HN 0.414 nan 8.230 nan 0.000 0.414 101 P HA 0.172 nan 4.420 nan 0.000 0.271 101 P C -1.262 176.210 177.300 0.287 0.000 1.218 101 P CA -0.315 62.858 63.100 0.122 0.000 0.780 101 P CB 0.926 32.634 31.700 0.014 0.000 0.901 102 M N 1.329 121.069 119.600 0.233 0.000 2.598 102 M HA 0.694 5.173 4.480 -0.001 0.000 0.317 102 M C -0.442 175.987 176.300 0.215 0.000 1.179 102 M CA -0.723 54.727 55.300 0.249 0.000 0.936 102 M CB 2.932 35.649 32.600 0.194 0.000 1.713 102 M HN 0.176 nan 8.290 nan 0.000 0.460 103 K N 0.346 120.805 120.400 0.099 0.000 2.395 103 K HA 0.674 4.993 4.320 -0.001 0.000 0.245 103 K C -1.208 175.441 176.600 0.081 0.000 1.017 103 K CA -1.044 55.253 56.287 0.016 0.000 0.852 103 K CB 1.118 33.434 32.500 -0.306 0.000 1.311 103 K HN 0.812 nan 8.250 nan 0.000 0.452 104 N N -0.230 118.520 118.700 0.083 0.000 2.538 104 N HA 0.236 4.976 4.740 -0.001 0.000 0.292 104 N C 0.751 176.276 175.510 0.025 0.000 1.262 104 N CA -0.294 52.818 53.050 0.102 0.000 0.976 104 N CB 0.090 38.647 38.487 0.117 0.000 1.161 104 N HN 0.657 nan 8.380 nan 0.000 0.598 105 A N -0.609 122.227 122.820 0.027 0.000 2.019 105 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 105 A C 1.530 179.106 177.584 -0.012 0.000 1.164 105 A CA 1.322 53.357 52.037 -0.004 0.000 0.644 105 A CB -0.861 18.141 19.000 0.003 0.000 0.805 105 A HN 0.804 nan 8.150 nan 0.000 0.449 106 E N -1.621 118.580 120.200 0.001 0.000 2.481 106 E HA 0.246 4.595 4.350 -0.001 0.000 0.195 106 E C 1.143 177.739 176.600 -0.008 0.000 1.047 106 E CA 0.285 56.685 56.400 0.000 0.000 0.867 106 E CB -0.097 29.610 29.700 0.013 0.000 0.858 106 E HN 0.750 nan 8.360 nan 0.000 0.513 107 G N 1.496 110.278 108.800 -0.030 0.000 2.157 107 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.239 107 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.239 107 G C 0.347 175.243 174.900 -0.006 0.000 0.982 107 G CA 0.217 45.281 45.100 -0.060 0.000 0.650 107 G HN 0.226 nan 8.290 nan 0.000 0.527 108 T N 1.187 115.757 114.554 0.027 0.000 2.832 108 T HA 0.413 4.763 4.350 -0.001 0.000 0.296 108 T C 0.520 175.280 174.700 0.101 0.000 0.968 108 T CA 0.028 62.169 62.100 0.069 0.000 1.107 108 T CB 1.602 70.508 68.868 0.064 0.000 0.916 108 T HN 0.412 nan 8.240 nan 0.000 0.517 109 K N 2.519 123.009 120.400 0.150 0.000 2.416 109 K HA 0.184 4.504 4.320 -0.001 0.000 0.283 109 K C 0.856 177.537 176.600 0.135 0.000 1.037 109 K CA -0.201 56.197 56.287 0.185 0.000 0.995 109 K CB 0.279 32.897 32.500 0.197 0.000 0.938 109 K HN 0.511 nan 8.250 nan 0.000 0.475 110 V N 0.448 120.446 119.914 0.139 0.000 3.502 110 V HA 0.470 4.589 4.120 -0.001 0.000 0.288 110 V C 0.555 176.694 176.094 0.074 0.000 1.461 110 V CA 0.470 62.865 62.300 0.157 0.000 1.029 110 V CB 0.080 32.074 31.823 0.284 0.000 0.843 110 V HN 0.922 nan 8.190 nan 0.000 0.438 111 G N 0.648 109.443 108.800 -0.009 0.000 2.404 111 G HA2 0.484 4.443 3.960 -0.001 0.000 0.253 111 G HA3 0.484 4.443 3.960 -0.001 0.000 0.253 111 G C -0.922 173.916 174.900 -0.104 0.000 1.253 111 G CA 0.199 45.230 45.100 -0.115 0.000 0.917 111 G HN 1.216 nan 8.290 nan 0.000 0.480 112 S N -1.735 113.860 115.700 -0.174 0.000 2.588 112 S HA 0.836 5.305 4.470 -0.001 0.000 0.275 112 S C -1.320 173.174 174.600 -0.177 0.000 1.130 112 S CA -0.691 57.445 58.200 -0.107 0.000 0.855 112 S CB 2.039 65.199 63.200 -0.066 0.000 1.116 112 S HN 1.417 nan 8.310 nan 0.000 0.472 113 V N 1.294 121.148 119.914 -0.099 0.000 2.656 113 V HA 0.611 4.730 4.120 -0.001 0.000 0.307 113 V C -0.516 175.511 176.094 -0.112 0.000 1.051 113 V CA -0.700 61.518 62.300 -0.136 0.000 0.893 113 V CB 1.900 33.702 31.823 -0.036 0.000 0.999 113 V HN 1.003 nan 8.190 nan 0.000 0.426 114 K N 3.519 123.819 120.400 -0.167 0.000 2.307 114 K HA 0.723 5.042 4.320 -0.001 0.000 0.263 114 K C -1.510 174.925 176.600 -0.275 0.000 0.973 114 K CA -0.436 55.741 56.287 -0.185 0.000 0.846 114 K CB 1.792 34.187 32.500 -0.176 0.000 1.100 114 K HN 0.485 nan 8.250 nan 0.000 0.438 115 V N 4.710 124.330 119.914 -0.489 0.000 2.370 115 V HA 0.246 4.366 4.120 -0.001 0.000 0.283 115 V C -0.324 175.502 176.094 -0.446 0.000 1.023 115 V CA -1.044 60.911 62.300 -0.576 0.000 0.857 115 V CB 1.344 32.517 31.823 -1.083 0.000 0.985 115 V HN 0.795 nan 8.190 nan 0.000 0.443 116 N N 3.539 122.113 118.700 -0.210 0.000 2.455 116 N HA 0.725 5.465 4.740 -0.001 0.000 0.280 116 N C -0.168 175.328 175.510 -0.023 0.000 1.055 116 N CA 0.026 53.033 53.050 -0.071 0.000 0.961 116 N CB 2.271 40.729 38.487 -0.049 0.000 1.121 116 N HN 0.854 nan 8.380 nan 0.000 0.476 117 A N 1.191 124.041 122.820 0.050 0.000 2.524 117 A HA 0.825 5.144 4.320 -0.001 0.000 0.286 117 A C -0.828 176.833 177.584 0.127 0.000 1.203 117 A CA -0.540 51.547 52.037 0.083 0.000 0.736 117 A CB 1.298 20.371 19.000 0.121 0.000 1.322 117 A HN 0.471 nan 8.150 nan 0.000 0.424 118 S N -0.799 114.960 115.700 0.098 0.000 2.549 118 S HA 0.780 5.249 4.470 -0.001 0.000 0.280 118 S C -1.412 173.226 174.600 0.063 0.000 1.109 118 S CA -0.360 57.904 58.200 0.107 0.000 0.905 118 S CB 1.380 64.704 63.200 0.206 0.000 1.081 118 S HN 1.144 nan 8.310 nan 0.000 0.477 119 Y N -0.927 119.364 120.300 -0.015 0.000 2.644 119 Y HA 0.943 5.493 4.550 -0.001 0.000 0.338 119 Y C -0.932 174.937 175.900 -0.051 0.000 1.119 119 Y CA -1.436 56.589 58.100 -0.124 0.000 1.060 119 Y CB 0.896 39.289 38.460 -0.111 0.000 1.294 119 Y HN 0.897 nan 8.280 nan 0.000 0.472 120 A N 0.490 123.312 122.820 0.003 0.000 2.594 120 A HA 0.757 5.076 4.320 -0.001 0.000 0.296 120 A C -1.056 176.577 177.584 0.080 0.000 1.061 120 A CA -0.297 51.776 52.037 0.058 0.000 0.689 120 A CB 1.077 20.096 19.000 0.031 0.000 1.280 120 A HN 1.705 nan 8.150 nan 0.000 0.406 121 G N -0.262 108.701 108.800 0.271 0.000 2.495 121 G HA2 0.814 4.774 3.960 -0.001 0.000 0.318 121 G HA3 0.814 4.774 3.960 -0.001 0.000 0.318 121 G C -0.519 174.587 174.900 0.344 0.000 1.257 121 G CA 0.081 45.406 45.100 0.375 0.000 0.962 121 G HN 1.913 nan 8.290 nan 0.000 0.483 122 A N 1.628 124.650 122.820 0.336 0.000 2.359 122 A HA 0.751 5.070 4.320 -0.001 0.000 0.303 122 A C -1.187 176.539 177.584 0.237 0.000 1.066 122 A CA -0.542 51.637 52.037 0.237 0.000 0.730 122 A CB 1.588 20.685 19.000 0.161 0.000 1.211 122 A HN 1.068 nan 8.150 nan 0.000 0.439 123 L N 2.616 123.942 121.223 0.173 0.000 2.362 123 L HA 0.852 5.191 4.340 -0.001 0.000 0.275 123 L C 0.215 177.096 176.870 0.018 0.000 0.998 123 L CA -0.271 54.634 54.840 0.109 0.000 0.820 123 L CB 1.998 44.127 42.059 0.116 0.000 1.270 123 L HN 0.796 nan 8.230 nan 0.000 0.415 124 G N 3.688 112.468 108.800 -0.034 0.000 2.388 124 G HA2 0.601 4.561 3.960 -0.001 0.000 0.330 124 G HA3 0.601 4.561 3.960 -0.001 0.000 0.330 124 G C -1.557 173.256 174.900 -0.145 0.000 1.142 124 G CA -0.618 44.432 45.100 -0.083 0.000 0.908 124 G HN 0.661 nan 8.290 nan 0.000 0.473 125 R N 0.854 121.248 120.500 -0.177 0.000 2.575 125 R HA 0.614 4.954 4.340 -0.001 0.000 0.293 125 R C -0.700 175.467 176.300 -0.222 0.000 0.983 125 R CA -0.655 55.291 56.100 -0.256 0.000 0.887 125 R CB 2.019 32.098 30.300 -0.368 0.000 1.184 125 R HN 0.713 nan 8.270 nan 0.000 0.445 126 G N 1.396 110.067 108.800 -0.215 0.000 2.609 126 G HA2 0.543 4.503 3.960 -0.001 0.000 0.308 126 G HA3 0.543 4.503 3.960 -0.001 0.000 0.308 126 G C -0.600 174.200 174.900 -0.167 0.000 1.369 126 G CA -0.586 44.414 45.100 -0.166 0.000 0.958 126 G HN 0.701 nan 8.290 nan 0.000 0.499 127 G N -0.624 108.089 108.800 -0.145 0.000 2.583 127 G HA2 0.510 4.469 3.960 -0.001 0.000 0.280 127 G HA3 0.510 4.469 3.960 -0.001 0.000 0.280 127 G C 0.980 175.830 174.900 -0.083 0.000 1.376 127 G CA 0.257 45.284 45.100 -0.121 0.000 1.043 127 G HN 1.294 nan 8.290 nan 0.000 0.538 128 V N -3.589 116.287 119.914 -0.063 0.000 3.660 128 V HA 0.226 4.345 4.120 -0.001 0.000 0.276 128 V C 1.624 177.695 176.094 -0.038 0.000 1.317 128 V CA 1.408 63.680 62.300 -0.047 0.000 1.097 128 V CB -0.032 31.770 31.823 -0.036 0.000 0.863 128 V HN 0.517 nan 8.190 nan 0.000 0.438 129 T N -0.269 114.261 114.554 -0.040 0.000 3.053 129 T HA 0.158 4.508 4.350 -0.001 0.000 0.236 129 T C 1.044 175.725 174.700 -0.033 0.000 0.996 129 T CA 1.120 63.201 62.100 -0.031 0.000 1.185 129 T CB 0.088 68.941 68.868 -0.026 0.000 0.892 129 T HN 0.471 nan 8.240 nan 0.000 0.432 130 S N 0.768 116.444 115.700 -0.039 0.000 2.565 130 S HA 0.530 5.000 4.470 -0.001 0.000 0.274 130 S C 1.345 175.920 174.600 -0.042 0.000 1.309 130 S CA -0.196 57.982 58.200 -0.037 0.000 1.043 130 S CB 1.014 64.191 63.200 -0.039 0.000 0.939 130 S HN 0.396 nan 8.310 nan 0.000 0.504 131 A N 3.446 126.245 122.820 -0.036 0.000 2.172 131 A HA 0.089 4.409 4.320 -0.001 0.000 0.216 131 A C 0.388 177.947 177.584 -0.042 0.000 1.154 131 A CA 0.712 52.727 52.037 -0.037 0.000 0.701 131 A CB -0.275 18.707 19.000 -0.030 0.000 0.789 131 A HN 0.792 nan 8.150 nan 0.000 0.465 132 D N 0.054 120.429 120.400 -0.042 0.000 2.313 132 D HA 0.472 5.112 4.640 -0.001 0.000 0.239 132 D C 0.648 176.911 176.300 -0.061 0.000 1.142 132 D CA 0.392 54.365 54.000 -0.045 0.000 0.847 132 D CB 1.407 42.185 40.800 -0.037 0.000 1.082 132 D HN 0.225 nan 8.370 nan 0.000 0.480 133 G N 1.594 110.352 108.800 -0.070 0.000 2.543 133 G HA2 0.464 4.423 3.960 -0.001 0.000 0.267 133 G HA3 0.464 4.423 3.960 -0.001 0.000 0.267 133 G C -0.304 174.541 174.900 -0.091 0.000 1.406 133 G CA -0.423 44.621 45.100 -0.094 0.000 1.048 133 G HN 0.378 nan 8.290 nan 0.000 0.548 134 E N -1.470 118.662 120.200 -0.113 0.000 2.317 134 E HA 0.480 4.829 4.350 -0.001 0.000 0.270 134 E C -1.742 174.800 176.600 -0.098 0.000 0.885 134 E CA -0.706 55.628 56.400 -0.110 0.000 0.760 134 E CB 2.797 32.404 29.700 -0.156 0.000 1.227 134 E HN 0.195 nan 8.360 nan 0.000 0.434 135 L N 2.854 124.038 121.223 -0.066 0.000 2.376 135 L HA 0.533 4.873 4.340 -0.001 0.000 0.275 135 L C -1.508 175.360 176.870 -0.004 0.000 0.987 135 L CA -0.078 54.745 54.840 -0.029 0.000 0.828 135 L CB 1.323 43.380 42.059 -0.004 0.000 1.249 135 L HN 0.617 nan 8.230 nan 0.000 0.409 136 M N 2.522 122.133 119.600 0.020 0.000 2.591 136 M HA 0.471 4.950 4.480 -0.001 0.000 0.306 136 M C -0.248 176.176 176.300 0.207 0.000 1.190 136 M CA -0.508 54.854 55.300 0.103 0.000 0.889 136 M CB 2.383 34.974 32.600 -0.016 0.000 1.728 136 M HN 0.598 nan 8.290 nan 0.000 0.458 137 S N 1.891 117.769 115.700 0.297 0.000 2.554 137 S HA 0.699 5.169 4.470 -0.001 0.000 0.278 137 S C -0.820 174.012 174.600 0.387 0.000 1.242 137 S CA -0.685 57.691 58.200 0.293 0.000 1.051 137 S CB 0.431 63.778 63.200 0.244 0.000 0.986 137 S HN 0.560 nan 8.310 nan 0.000 0.502 138 L N 4.766 126.214 121.223 0.374 0.000 2.344 138 L HA 0.687 5.026 4.340 -0.001 0.000 0.272 138 L C -0.342 176.810 176.870 0.470 0.000 1.035 138 L CA -0.946 54.127 54.840 0.388 0.000 0.807 138 L CB 1.212 43.503 42.059 0.388 0.000 1.237 138 L HN 0.766 nan 8.230 nan 0.000 0.442 139 F N 0.119 120.216 119.950 0.246 0.000 2.631 139 F HA 0.925 5.452 4.527 -0.001 0.000 0.328 139 F C -0.610 175.296 175.800 0.176 0.000 1.067 139 F CA -1.122 57.007 58.000 0.216 0.000 0.969 139 F CB 1.887 40.978 39.000 0.152 0.000 1.332 139 F HN 0.348 nan 8.300 nan 0.000 0.490 140 A N 1.370 124.325 122.820 0.225 0.000 2.522 140 A HA 0.396 4.715 4.320 -0.001 0.000 0.285 140 A C 0.060 177.753 177.584 0.181 0.000 1.198 140 A CA -0.371 51.700 52.037 0.056 0.000 0.742 140 A CB 0.252 19.319 19.000 0.110 0.000 1.176 140 A HN 0.983 nan 8.150 nan 0.000 0.444 141 E N 2.147 122.433 120.200 0.143 0.000 2.385 141 E HA 0.374 4.723 4.350 -0.001 0.000 0.194 141 E C 0.768 177.491 176.600 0.206 0.000 1.013 141 E CA 0.668 57.224 56.400 0.260 0.000 0.866 141 E CB 0.384 30.288 29.700 0.339 0.000 0.832 141 E HN 0.749 nan 8.360 nan 0.000 0.500 142 G N 0.319 109.152 108.800 0.054 0.000 2.600 142 G HA2 0.234 4.193 3.960 -0.001 0.000 0.293 142 G HA3 0.234 4.193 3.960 -0.001 0.000 0.293 142 G C 0.024 174.570 174.900 -0.590 0.000 1.408 142 G CA -0.218 44.803 45.100 -0.130 0.000 0.782 142 G HN 0.054 nan 8.290 nan 0.000 0.482 143 S N -0.491 114.669 115.700 -0.900 0.000 2.607 143 S HA -0.046 4.423 4.470 -0.001 0.000 0.224 143 S C 1.505 175.829 174.600 -0.460 0.000 0.969 143 S CA 1.245 58.838 58.200 -1.012 0.000 0.927 143 S CB -0.474 62.108 63.200 -1.029 0.000 0.772 143 S HN 0.831 nan 8.310 nan 0.000 0.533 144 H N 0.831 119.539 119.070 -0.604 0.000 2.547 144 H HA 0.545 5.100 4.556 -0.001 0.000 0.266 144 H C 0.521 175.628 175.328 -0.369 0.000 0.988 144 H CA 0.315 55.910 56.048 -0.756 0.000 1.147 144 H CB -0.605 28.823 29.762 -0.557 0.000 1.365 144 H HN 0.492 nan 8.280 nan 0.000 0.589 145 A N 2.354 124.754 122.820 -0.700 0.000 2.324 145 A HA 0.517 4.837 4.320 -0.001 0.000 0.330 145 A C 0.591 178.049 177.584 -0.209 0.000 1.165 145 A CA -0.943 50.809 52.037 -0.475 0.000 0.813 145 A CB 0.738 19.413 19.000 -0.541 0.000 1.197 145 A HN 0.454 nan 8.150 nan 0.000 0.484 146 I N -1.463 118.978 120.570 -0.216 0.000 2.710 146 I HA 0.363 4.533 4.170 -0.001 0.000 0.286 146 I C -0.424 175.512 176.117 -0.301 0.000 1.181 146 I CA 0.157 61.252 61.300 -0.343 0.000 1.430 146 I CB -0.388 37.282 38.000 -0.550 0.000 1.367 146 I HN 0.685 nan 8.210 nan 0.000 0.577 147 F N 3.318 123.254 119.950 -0.023 0.000 2.884 147 F HA -0.257 4.269 4.527 -0.001 0.000 0.294 147 F C 0.444 176.194 175.800 -0.083 0.000 0.723 147 F CA 0.413 58.353 58.000 -0.100 0.000 1.294 147 F CB -3.189 35.817 39.000 0.010 0.000 1.551 147 F HN 0.737 nan 8.300 nan 0.000 0.363 148 Y N 1.617 121.912 120.300 -0.008 0.000 2.881 148 Y HA 0.280 4.829 4.550 -0.001 0.000 0.335 148 Y C 1.358 177.170 175.900 -0.147 0.000 1.263 148 Y CA 1.578 59.614 58.100 -0.107 0.000 1.572 148 Y CB 0.333 38.650 38.460 -0.237 0.000 1.237 148 Y HN 0.612 nan 8.280 nan 0.000 0.568 149 G N 3.207 111.472 108.800 -0.892 0.000 2.284 149 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.230 149 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.230 149 G C 1.030 175.740 174.900 -0.317 0.000 1.021 149 G CA 0.242 44.919 45.100 -0.705 0.000 0.619 149 G HN 1.472 nan 8.290 nan 0.000 0.510 150 G N -0.175 108.491 108.800 -0.223 0.000 3.020 150 G HA2 0.510 4.470 3.960 -0.001 0.000 0.217 150 G HA3 0.510 4.470 3.960 -0.001 0.000 0.217 150 G C 0.468 175.406 174.900 0.064 0.000 1.144 150 G CA 0.241 45.320 45.100 -0.034 0.000 0.760 150 G HN 0.592 nan 8.290 nan 0.000 0.548 151 L N 2.059 123.258 121.223 -0.041 0.000 2.366 151 L HA 0.348 4.688 4.340 -0.001 0.000 0.266 151 L C -2.514 174.246 176.870 -0.182 0.000 1.010 151 L CA -1.921 52.842 54.840 -0.129 0.000 0.879 151 L CB 2.146 44.342 42.059 0.228 0.000 1.228 151 L HN -0.148 nan 8.230 nan 0.000 0.439 152 P HA 0.086 nan 4.420 nan 0.000 0.269 152 P C 0.678 177.970 177.300 -0.013 0.000 1.215 152 P CA -0.147 62.847 63.100 -0.176 0.000 0.780 152 P CB 0.830 32.413 31.700 -0.195 0.000 0.898 153 T N -3.178 111.379 114.554 0.005 0.000 3.010 153 T HA -0.006 4.344 4.350 -0.001 0.000 0.257 153 T C 1.129 175.849 174.700 0.032 0.000 1.020 153 T CA -0.124 62.008 62.100 0.054 0.000 0.938 153 T CB -0.657 68.261 68.868 0.084 0.000 1.049 153 T HN 0.363 nan 8.240 nan 0.000 0.522 154 N N 1.606 120.313 118.700 0.011 0.000 2.309 154 N HA -0.045 4.695 4.740 -0.001 0.000 0.182 154 N C 0.237 175.760 175.510 0.021 0.000 1.018 154 N CA 0.479 53.536 53.050 0.012 0.000 0.876 154 N CB -0.232 38.253 38.487 -0.003 0.000 0.972 154 N HN 0.331 nan 8.380 nan 0.000 0.434 155 V N 1.548 121.481 119.914 0.031 0.000 2.334 155 V HA 0.389 4.508 4.120 -0.001 0.000 0.281 155 V C 0.600 176.702 176.094 0.014 0.000 1.016 155 V CA -0.916 61.402 62.300 0.030 0.000 0.832 155 V CB 0.836 32.688 31.823 0.049 0.000 0.999 155 V HN 0.476 nan 8.190 nan 0.000 0.439 156 K N 2.947 123.340 120.400 -0.011 0.000 2.489 156 K HA 0.095 4.414 4.320 -0.001 0.000 0.278 156 K C 0.703 177.264 176.600 -0.065 0.000 1.000 156 K CA 0.799 57.053 56.287 -0.054 0.000 1.012 156 K CB -0.906 31.559 32.500 -0.059 0.000 0.903 156 K HN 1.005 nan 8.250 nan 0.000 0.485 157 N N 0.392 119.017 118.700 -0.124 0.000 2.747 157 N HA -0.256 4.484 4.740 -0.001 0.000 0.249 157 N C 1.012 176.504 175.510 -0.030 0.000 1.107 157 N CA 0.835 53.817 53.050 -0.113 0.000 0.707 157 N CB -1.488 36.938 38.487 -0.100 0.000 1.054 157 N HN 0.846 nan 8.380 nan 0.000 0.555 158 S N -0.770 114.944 115.700 0.024 0.000 2.428 158 S HA -0.143 4.326 4.470 -0.001 0.000 0.230 158 S C 0.929 175.572 174.600 0.071 0.000 1.014 158 S CA 0.622 58.869 58.200 0.078 0.000 0.957 158 S CB -0.022 63.274 63.200 0.160 0.000 0.784 158 S HN 0.492 nan 8.310 nan 0.000 0.499 159 E N 2.356 122.621 120.200 0.108 0.000 2.392 159 E HA 0.194 4.543 4.350 -0.001 0.000 0.259 159 E C -0.080 176.513 176.600 -0.012 0.000 1.108 159 E CA -0.564 55.870 56.400 0.057 0.000 0.916 159 E CB 0.432 30.281 29.700 0.250 0.000 0.989 159 E HN 0.383 nan 8.360 nan 0.000 0.432 160 L N 1.117 122.300 121.223 -0.066 0.000 2.529 160 L HA -0.044 4.295 4.340 -0.001 0.000 0.287 160 L C 0.880 177.777 176.870 0.045 0.000 1.241 160 L CA 0.637 55.466 54.840 -0.018 0.000 0.857 160 L CB -0.058 41.989 42.059 -0.021 0.000 1.113 160 L HN 0.306 nan 8.230 nan 0.000 0.504 161 K N 2.133 122.558 120.400 0.042 0.000 2.207 161 K HA 0.647 4.967 4.320 -0.001 0.000 0.255 161 K C -0.062 176.588 176.600 0.083 0.000 0.941 161 K CA -0.270 56.057 56.287 0.066 0.000 0.825 161 K CB 1.830 34.352 32.500 0.036 0.000 1.119 161 K HN 0.790 nan 8.250 nan 0.000 0.430 162 G N 0.849 109.725 108.800 0.127 0.000 3.039 162 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.686 162 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.686 162 G C 0.783 175.757 174.900 0.123 0.000 1.066 162 G CA -0.362 44.812 45.100 0.124 0.000 0.774 162 G HN 0.631 nan 8.290 nan 0.000 0.591 163 G N 0.796 109.672 108.800 0.126 0.000 2.442 163 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.219 163 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.219 163 G C 2.163 177.107 174.900 0.073 0.000 1.141 163 G CA 1.911 47.073 45.100 0.104 0.000 0.763 163 G HN 1.781 nan 8.290 nan 0.000 0.554 164 S N 0.763 116.497 115.700 0.056 0.000 2.356 164 S HA 0.015 4.485 4.470 -0.001 0.000 0.223 164 S C 2.756 177.379 174.600 0.037 0.000 1.032 164 S CA 1.689 59.912 58.200 0.039 0.000 1.005 164 S CB -0.508 62.709 63.200 0.028 0.000 0.867 164 S HN 0.578 nan 8.310 nan 0.000 0.449 165 A N 1.242 124.086 122.820 0.040 0.000 1.908 165 A HA 0.155 4.474 4.320 -0.001 0.000 0.218 165 A C 2.443 180.050 177.584 0.038 0.000 1.181 165 A CA 1.967 54.022 52.037 0.031 0.000 0.627 165 A CB -1.319 17.698 19.000 0.028 0.000 0.818 165 A HN 0.767 nan 8.150 nan 0.000 0.445 166 A N -0.327 122.530 122.820 0.062 0.000 1.897 166 A HA 0.253 4.572 4.320 -0.001 0.000 0.215 166 A C 2.487 180.118 177.584 0.078 0.000 1.181 166 A CA 1.837 53.920 52.037 0.078 0.000 0.620 166 A CB -0.962 18.111 19.000 0.122 0.000 0.821 166 A HN 1.038 nan 8.150 nan 0.000 0.443 167 A N -0.135 122.728 122.820 0.072 0.000 1.969 167 A HA 0.217 4.536 4.320 -0.001 0.000 0.218 167 A C 2.434 180.045 177.584 0.044 0.000 1.169 167 A CA 1.805 53.880 52.037 0.063 0.000 0.635 167 A CB -0.876 18.154 19.000 0.049 0.000 0.810 167 A HN 1.007 nan 8.150 nan 0.000 0.445 168 A N 0.005 122.843 122.820 0.029 0.000 1.940 168 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 168 A C 2.233 179.816 177.584 -0.001 0.000 1.176 168 A CA 1.845 53.886 52.037 0.007 0.000 0.631 168 A CB -0.444 18.554 19.000 -0.003 0.000 0.814 168 A HN 0.593 nan 8.150 nan 0.000 0.446 169 R N -0.325 120.190 120.500 0.024 0.000 2.075 169 R HA -0.102 4.238 4.340 -0.001 0.000 0.226 169 R C 2.319 178.702 176.300 0.138 0.000 1.114 169 R CA 2.033 58.162 56.100 0.048 0.000 0.972 169 R CB -0.581 29.774 30.300 0.092 0.000 0.869 169 R HN 0.613 nan 8.270 nan 0.000 0.437 170 T N -1.390 113.240 114.554 0.128 0.000 2.821 170 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 170 T C 1.736 176.524 174.700 0.148 0.000 1.046 170 T CA 1.391 63.584 62.100 0.156 0.000 1.139 170 T CB -0.316 68.625 68.868 0.121 0.000 0.871 170 T HN 0.469 nan 8.240 nan 0.000 0.454 171 E N 0.650 120.901 120.200 0.085 0.000 2.058 171 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 171 E C 2.177 178.796 176.600 0.031 0.000 0.997 171 E CA 1.171 57.607 56.400 0.059 0.000 0.801 171 E CB -0.305 29.409 29.700 0.024 0.000 0.746 171 E HN 0.414 nan 8.360 nan 0.000 0.450 172 L N 0.043 121.236 121.223 -0.050 0.000 2.042 172 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 172 L C 1.896 178.637 176.870 -0.216 0.000 1.076 172 L CA 1.725 56.447 54.840 -0.195 0.000 0.749 172 L CB -0.410 41.427 42.059 -0.370 0.000 0.893 172 L HN 0.182 nan 8.230 nan 0.000 0.432 173 F N -0.384 119.593 119.950 0.045 0.000 2.780 173 F HA 0.317 4.844 4.527 -0.001 0.000 0.299 173 F C 1.895 177.742 175.800 0.078 0.000 1.146 173 F CA 0.643 58.674 58.000 0.053 0.000 1.428 173 F CB -0.067 38.956 39.000 0.040 0.000 1.115 173 F HN 0.213 nan 8.300 nan 0.000 0.583 174 G N -0.802 108.149 108.800 0.252 0.000 2.183 174 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.168 174 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.168 174 G C 0.482 175.606 174.900 0.373 0.000 1.008 174 G CA 0.182 45.433 45.100 0.252 0.000 0.677 174 G HN 0.352 nan 8.290 nan 0.000 0.498 175 S N -0.933 114.969 115.700 0.338 0.000 2.590 175 S HA 0.802 5.271 4.470 -0.001 0.000 0.282 175 S C 0.878 175.574 174.600 0.162 0.000 1.136 175 S CA -0.615 57.799 58.200 0.357 0.000 1.030 175 S CB 0.267 63.670 63.200 0.338 0.000 1.195 175 S HN 0.566 nan 8.310 nan 0.000 0.506 176 L N 2.565 123.833 121.223 0.075 0.000 2.453 176 L HA 0.244 4.584 4.340 -0.001 0.000 0.272 176 L C 0.827 177.723 176.870 0.043 0.000 1.182 176 L CA -0.499 54.352 54.840 0.018 0.000 0.858 176 L CB 0.580 42.624 42.059 -0.025 0.000 1.120 176 L HN 0.684 nan 8.230 nan 0.000 0.474 177 S N 2.094 117.808 115.700 0.023 0.000 2.655 177 S HA 0.169 4.638 4.470 -0.001 0.000 0.265 177 S C 0.936 175.541 174.600 0.010 0.000 1.240 177 S CA -0.650 57.563 58.200 0.021 0.000 0.986 177 S CB 1.381 64.588 63.200 0.012 0.000 0.985 177 S HN 0.727 nan 8.310 nan 0.000 0.562 178 K N 0.808 121.214 120.400 0.010 0.000 2.044 178 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 178 K C 1.529 178.121 176.600 -0.013 0.000 1.049 178 K CA 1.943 58.231 56.287 0.001 0.000 0.927 178 K CB -0.468 32.034 32.500 0.003 0.000 0.713 178 K HN 0.590 nan 8.250 nan 0.000 0.443 179 N N 1.400 120.092 118.700 -0.013 0.000 2.166 179 N HA -0.140 4.600 4.740 -0.001 0.000 0.186 179 N C 1.238 176.730 175.510 -0.031 0.000 1.019 179 N CA 1.469 54.507 53.050 -0.021 0.000 0.856 179 N CB -0.430 38.047 38.487 -0.017 0.000 0.993 179 N HN 0.314 nan 8.380 nan 0.000 0.426 180 D N 0.757 121.138 120.400 -0.030 0.000 2.117 180 D HA -0.062 4.577 4.640 -0.001 0.000 0.197 180 D C 2.102 178.364 176.300 -0.062 0.000 0.987 180 D CA 0.536 54.507 54.000 -0.048 0.000 0.829 180 D CB -0.209 40.562 40.800 -0.049 0.000 0.961 180 D HN 0.302 nan 8.370 nan 0.000 0.460 181 I N 0.410 120.949 120.570 -0.051 0.000 2.202 181 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 181 I C 2.388 178.460 176.117 -0.075 0.000 1.091 181 I CA 0.464 61.727 61.300 -0.063 0.000 1.368 181 I CB -0.151 37.827 38.000 -0.038 0.000 1.058 181 I HN -0.006 nan 8.210 nan 0.000 0.410 182 L N 1.279 122.466 121.223 -0.059 0.000 2.012 182 L HA -0.135 4.204 4.340 -0.001 0.000 0.210 182 L C 2.312 179.142 176.870 -0.066 0.000 1.073 182 L CA 2.364 57.166 54.840 -0.062 0.000 0.748 182 L CB -1.278 40.753 42.059 -0.048 0.000 0.891 182 L HN 0.205 nan 8.230 nan 0.000 0.431 183 G N -1.542 107.221 108.800 -0.061 0.000 2.418 183 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 183 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 183 G C 1.416 176.272 174.900 -0.074 0.000 1.158 183 G CA 0.750 45.813 45.100 -0.061 0.000 0.771 183 G HN 0.576 nan 8.290 nan 0.000 0.545 184 Q N -0.122 119.624 119.800 -0.091 0.000 2.061 184 Q HA -0.089 4.250 4.340 -0.001 0.000 0.204 184 Q C 2.649 178.583 176.000 -0.110 0.000 0.984 184 Q CA 1.273 57.011 55.803 -0.108 0.000 0.846 184 Q CB -0.268 28.388 28.738 -0.137 0.000 0.902 184 Q HN 0.535 nan 8.270 nan 0.000 0.421 185 I N 0.827 121.327 120.570 -0.116 0.000 2.179 185 I HA -0.315 3.854 4.170 -0.001 0.000 0.242 185 I C 2.414 178.476 176.117 -0.090 0.000 1.088 185 I CA 1.358 62.588 61.300 -0.118 0.000 1.357 185 I CB -0.288 37.638 38.000 -0.124 0.000 1.051 185 I HN 0.258 nan 8.210 nan 0.000 0.409 186 Q N 0.015 119.769 119.800 -0.077 0.000 2.226 186 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 186 Q C 2.228 178.194 176.000 -0.056 0.000 0.975 186 Q CA 1.105 56.871 55.803 -0.062 0.000 0.866 186 Q CB -0.178 28.527 28.738 -0.054 0.000 0.915 186 Q HN 0.272 nan 8.270 nan 0.000 0.440 187 R N 0.244 120.708 120.500 -0.060 0.000 2.120 187 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 187 R C 1.760 178.029 176.300 -0.051 0.000 1.123 187 R CA 1.162 57.230 56.100 -0.054 0.000 0.975 187 R CB -0.176 30.089 30.300 -0.058 0.000 0.866 187 R HN 0.088 nan 8.270 nan 0.000 0.446 188 V N -0.081 119.797 119.914 -0.059 0.000 2.500 188 V HA 0.047 4.167 4.120 -0.001 0.000 0.243 188 V C 0.477 176.541 176.094 -0.050 0.000 1.039 188 V CA 1.127 63.396 62.300 -0.053 0.000 1.053 188 V CB -0.428 31.358 31.823 -0.062 0.000 0.695 188 V HN 0.328 nan 8.190 nan 0.000 0.463 189 N N -0.055 118.611 118.700 -0.057 0.000 2.617 189 N HA 0.391 5.131 4.740 -0.001 0.000 0.263 189 N C 0.348 175.828 175.510 -0.050 0.000 1.074 189 N CA 0.343 53.362 53.050 -0.052 0.000 0.841 189 N CB 1.606 40.058 38.487 -0.059 0.000 1.221 189 N HN 0.138 nan 8.380 nan 0.000 0.529 190 A N 2.829 125.624 122.820 -0.042 0.000 2.216 190 A HA -0.103 4.216 4.320 -0.001 0.000 0.214 190 A C 1.765 179.327 177.584 -0.037 0.000 1.160 190 A CA 0.900 52.914 52.037 -0.038 0.000 0.725 190 A CB -0.432 18.548 19.000 -0.032 0.000 0.784 190 A HN 0.685 nan 8.150 nan 0.000 0.472 191 N N 0.011 118.688 118.700 -0.038 0.000 2.381 191 N HA -0.049 4.691 4.740 -0.001 0.000 0.182 191 N C 0.263 175.749 175.510 -0.040 0.000 1.025 191 N CA 0.478 53.506 53.050 -0.036 0.000 0.888 191 N CB -0.173 38.293 38.487 -0.035 0.000 0.965 191 N HN 0.319 nan 8.380 nan 0.000 0.438 192 I N 1.423 121.965 120.570 -0.048 0.000 2.436 192 I HA 0.007 4.177 4.170 -0.001 0.000 0.289 192 I C 1.149 177.239 176.117 -0.046 0.000 1.083 192 I CA 0.441 61.710 61.300 -0.053 0.000 1.372 192 I CB 0.488 38.448 38.000 -0.067 0.000 1.408 192 I HN 0.216 nan 8.210 nan 0.000 0.516 193 T N 0.774 115.304 114.554 -0.041 0.000 3.010 193 T HA 0.185 4.534 4.350 -0.001 0.000 0.257 193 T C 0.549 175.229 174.700 -0.034 0.000 1.020 193 T CA -0.004 62.075 62.100 -0.035 0.000 0.938 193 T CB 0.238 69.089 68.868 -0.029 0.000 1.049 193 T HN 0.604 nan 8.240 nan 0.000 0.522 194 S N 0.467 116.145 115.700 -0.037 0.000 2.625 194 S HA 0.724 5.193 4.470 -0.001 0.000 0.271 194 S C -1.654 172.921 174.600 -0.042 0.000 1.161 194 S CA -1.149 57.030 58.200 -0.035 0.000 0.820 194 S CB 1.234 64.418 63.200 -0.027 0.000 1.137 194 S HN 0.265 nan 8.310 nan 0.000 0.470 195 L N 1.843 123.043 121.223 -0.039 0.000 2.333 195 L HA 0.604 4.943 4.340 -0.001 0.000 0.280 195 L C -0.746 176.105 176.870 -0.031 0.000 1.004 195 L CA -1.151 53.663 54.840 -0.044 0.000 0.820 195 L CB 1.863 43.894 42.059 -0.046 0.000 1.247 195 L HN 0.547 nan 8.230 nan 0.000 0.416 196 V N 2.683 122.577 119.914 -0.034 0.000 2.530 196 V HA 0.113 4.232 4.120 -0.001 0.000 0.282 196 V C 0.303 176.390 176.094 -0.012 0.000 1.048 196 V CA -0.755 61.533 62.300 -0.020 0.000 0.997 196 V CB 1.032 32.843 31.823 -0.020 0.000 0.987 196 V HN 0.658 nan 8.190 nan 0.000 0.477 197 N N 3.655 122.358 118.700 0.005 0.000 2.440 197 N HA 0.113 4.852 4.740 -0.001 0.000 0.265 197 N C -0.428 175.104 175.510 0.038 0.000 1.239 197 N CA 0.026 53.090 53.050 0.023 0.000 0.909 197 N CB 1.109 39.614 38.487 0.031 0.000 1.066 197 N HN 0.427 nan 8.380 nan 0.000 0.474 198 V N 4.799 124.744 119.914 0.052 0.000 2.407 198 V HA 0.305 4.424 4.120 -0.001 0.000 0.278 198 V C -1.820 174.391 176.094 0.194 0.000 1.037 198 V CA -1.606 60.753 62.300 0.097 0.000 0.900 198 V CB 1.359 33.191 31.823 0.016 0.000 0.983 198 V HN 0.515 nan 8.190 nan 0.000 0.459 199 P HA 0.439 nan 4.420 nan 0.000 0.272 199 P C 0.575 178.016 177.300 0.236 0.000 1.240 199 P CA 1.057 64.260 63.100 0.172 0.000 0.791 199 P CB 0.587 32.357 31.700 0.118 0.000 0.978 200 G N 0.347 109.228 108.800 0.136 0.000 2.542 200 G HA2 0.120 4.079 3.960 -0.001 0.000 0.235 200 G HA3 0.120 4.079 3.960 -0.001 0.000 0.235 200 G C -0.696 174.255 174.900 0.085 0.000 1.286 200 G CA -0.039 45.086 45.100 0.041 0.000 0.904 200 G HN 1.059 nan 8.290 nan 0.000 0.577 201 S N -1.405 114.229 115.700 -0.110 0.000 2.570 201 S HA 0.841 5.310 4.470 -0.001 0.000 0.270 201 S C -1.205 173.343 174.600 -0.088 0.000 1.149 201 S CA -0.668 57.617 58.200 0.142 0.000 0.837 201 S CB 2.242 65.609 63.200 0.277 0.000 1.124 201 S HN 1.385 nan 8.310 nan 0.000 0.465 202 F N 1.145 121.340 119.950 0.410 0.000 2.578 202 F HA 0.512 5.038 4.527 -0.001 0.000 0.311 202 F C 0.159 175.719 175.800 -0.401 0.000 1.094 202 F CA -0.752 57.332 58.000 0.140 0.000 0.923 202 F CB 2.096 41.156 39.000 0.099 0.000 1.230 202 F HN 0.744 nan 8.300 nan 0.000 0.450 203 N N 2.280 120.610 118.700 -0.615 0.000 2.426 203 N HA 0.133 4.873 4.740 -0.001 0.000 0.257 203 N C -1.299 174.063 175.510 -0.248 0.000 1.002 203 N CA -0.103 52.490 53.050 -0.762 0.000 0.942 203 N CB 1.170 39.107 38.487 -0.917 0.000 1.112 203 N HN 0.658 nan 8.380 nan 0.000 0.499 204 E N 2.777 122.868 120.200 -0.182 0.000 2.113 204 E HA 0.175 4.524 4.350 -0.001 0.000 0.273 204 E C 0.162 176.680 176.600 -0.136 0.000 0.924 204 E CA -0.577 55.768 56.400 -0.092 0.000 0.764 204 E CB 0.481 30.174 29.700 -0.011 0.000 1.104 204 E HN 0.647 nan 8.360 nan 0.000 0.406 205 N N 5.234 123.855 118.700 -0.132 0.000 2.203 205 N HA 0.030 4.770 4.740 -0.001 0.000 0.207 205 N C -0.279 175.187 175.510 -0.073 0.000 1.130 205 N CA -0.112 52.875 53.050 -0.104 0.000 0.861 205 N CB 0.163 38.625 38.487 -0.042 0.000 1.005 205 N HN 0.460 nan 8.380 nan 0.000 0.507 206 M N -0.538 118.995 119.600 -0.112 0.000 2.588 206 M HA -0.149 4.330 4.480 -0.001 0.000 0.211 206 M C 0.247 176.502 176.300 -0.074 0.000 0.450 206 M CA 0.637 55.927 55.300 -0.017 0.000 0.601 206 M CB -2.375 30.306 32.600 0.135 0.000 2.236 206 M HN 0.475 nan 8.290 nan 0.000 0.787 207 A N -1.672 120.973 122.820 -0.292 0.000 2.431 207 A HA 0.380 4.700 4.320 -0.001 0.000 0.239 207 A C 0.151 177.640 177.584 -0.158 0.000 1.230 207 A CA -0.161 51.767 52.037 -0.180 0.000 0.928 207 A CB 0.176 19.081 19.000 -0.159 0.000 1.006 207 A HN 0.440 nan 8.150 nan 0.000 0.520 208 Y N 0.910 121.225 120.300 0.025 0.000 2.712 208 Y HA 0.148 4.698 4.550 -0.001 0.000 0.333 208 Y C 1.789 177.698 175.900 0.015 0.000 1.225 208 Y CA 1.155 59.263 58.100 0.012 0.000 1.499 208 Y CB 0.353 38.810 38.460 -0.004 0.000 1.288 208 Y HN 0.232 nan 8.280 nan 0.000 0.575 209 T N -3.471 111.177 114.554 0.158 0.000 3.132 209 T HA 0.039 4.388 4.350 -0.001 0.000 0.274 209 T C 0.374 175.120 174.700 0.077 0.000 1.011 209 T CA 0.034 62.190 62.100 0.095 0.000 0.899 209 T CB -0.128 68.775 68.868 0.059 0.000 1.089 209 T HN 0.653 nan 8.240 nan 0.000 0.543 210 D N 0.977 121.431 120.400 0.090 0.000 2.388 210 D HA 0.273 4.913 4.640 -0.001 0.000 0.221 210 D C 1.557 177.862 176.300 0.009 0.000 1.133 210 D CA 0.140 54.166 54.000 0.044 0.000 0.831 210 D CB -0.469 40.357 40.800 0.044 0.000 0.962 210 D HN 0.492 nan 8.370 nan 0.000 0.502 211 G N -0.132 108.677 108.800 0.016 0.000 2.157 211 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.248 211 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.248 211 G C 0.315 175.187 174.900 -0.046 0.000 0.979 211 G CA 0.113 45.208 45.100 -0.010 0.000 0.650 211 G HN 0.389 nan 8.290 nan 0.000 0.529 212 S N -0.420 115.235 115.700 -0.075 0.000 2.552 212 S HA 0.395 4.864 4.470 -0.001 0.000 0.289 212 S C 0.556 175.073 174.600 -0.139 0.000 1.304 212 S CA 0.226 58.313 58.200 -0.188 0.000 1.063 212 S CB 1.764 64.694 63.200 -0.450 0.000 0.848 212 S HN 0.735 nan 8.310 nan 0.000 0.499 213 V N 4.407 124.213 119.914 -0.180 0.000 2.555 213 V HA 0.611 4.730 4.120 -0.001 0.000 0.302 213 V C -0.011 175.921 176.094 -0.269 0.000 1.038 213 V CA -0.656 61.533 62.300 -0.184 0.000 0.887 213 V CB 1.685 33.420 31.823 -0.147 0.000 0.991 213 V HN 0.739 nan 8.190 nan 0.000 0.434 214 V N 1.785 121.465 119.914 -0.390 0.000 2.864 214 V HA 0.963 5.082 4.120 -0.001 0.000 0.314 214 V C -0.424 175.342 176.094 -0.548 0.000 1.073 214 V CA -0.474 61.571 62.300 -0.426 0.000 0.956 214 V CB 2.034 33.640 31.823 -0.362 0.000 1.023 214 V HN 0.837 nan 8.190 nan 0.000 0.435 215 S N 2.002 117.491 115.700 -0.353 0.000 2.541 215 S HA 0.914 5.383 4.470 -0.001 0.000 0.280 215 S C -1.194 173.321 174.600 -0.140 0.000 1.112 215 S CA -0.369 57.654 58.200 -0.294 0.000 0.925 215 S CB 1.737 64.813 63.200 -0.206 0.000 1.067 215 S HN 1.410 nan 8.310 nan 0.000 0.479 216 V N 1.957 121.835 119.914 -0.060 0.000 3.012 216 V HA 0.945 5.065 4.120 -0.001 0.000 0.307 216 V C -0.317 175.976 176.094 0.332 0.000 1.166 216 V CA -0.680 61.743 62.300 0.204 0.000 0.974 216 V CB 1.506 33.568 31.823 0.398 0.000 1.040 216 V HN 1.184 nan 8.190 nan 0.000 0.428 217 A N 2.739 125.794 122.820 0.391 0.000 2.435 217 A HA 0.915 5.234 4.320 -0.001 0.000 0.304 217 A C -1.913 175.840 177.584 0.282 0.000 1.064 217 A CA -0.617 51.602 52.037 0.304 0.000 0.727 217 A CB 1.854 20.955 19.000 0.168 0.000 1.284 217 A HN 1.218 nan 8.150 nan 0.000 0.415 218 Y N 0.996 121.257 120.300 -0.064 0.000 2.462 218 Y HA 0.690 5.240 4.550 -0.001 0.000 0.346 218 Y C -0.375 175.506 175.900 -0.033 0.000 0.976 218 Y CA -0.340 57.562 58.100 -0.328 0.000 1.044 218 Y CB 1.959 39.830 38.460 -0.982 0.000 1.230 218 Y HN 1.162 nan 8.280 nan 0.000 0.455 219 A N 5.704 128.080 122.820 -0.740 0.000 2.459 219 A HA 0.682 5.002 4.320 -0.001 0.000 0.296 219 A C -2.606 174.547 177.584 -0.717 0.000 1.039 219 A CA -0.586 51.172 52.037 -0.465 0.000 0.698 219 A CB 1.468 20.459 19.000 -0.015 0.000 1.261 219 A HN 0.803 nan 8.150 nan 0.000 0.405 220 L N 2.033 122.975 121.223 -0.469 0.000 2.381 220 L HA 0.935 5.274 4.340 -0.001 0.000 0.274 220 L C 0.065 176.632 176.870 -0.505 0.000 0.988 220 L CA 0.519 55.164 54.840 -0.325 0.000 0.824 220 L CB 1.857 43.925 42.059 0.015 0.000 1.263 220 L HN 1.248 nan 8.230 nan 0.000 0.410 221 G N 4.353 112.659 108.800 -0.824 0.000 2.645 221 G HA2 0.509 4.468 3.960 -0.001 0.000 0.292 221 G HA3 0.509 4.468 3.960 -0.001 0.000 0.292 221 G C -1.698 172.940 174.900 -0.437 0.000 1.415 221 G CA -0.733 43.780 45.100 -0.977 0.000 0.785 221 G HN 0.553 nan 8.290 nan 0.000 0.483 222 I N 1.665 122.228 120.570 -0.012 0.000 2.330 222 I HA 0.488 4.657 4.170 -0.001 0.000 0.289 222 I C 0.887 177.246 176.117 0.404 0.000 1.001 222 I CA -0.635 60.769 61.300 0.173 0.000 1.193 222 I CB 1.496 39.587 38.000 0.152 0.000 1.345 222 I HN 0.614 nan 8.210 nan 0.000 0.461 223 A N 6.156 129.221 122.820 0.409 0.000 2.386 223 A HA 0.110 4.429 4.320 -0.001 0.000 0.248 223 A C 0.508 178.188 177.584 0.161 0.000 1.082 223 A CA -0.348 51.886 52.037 0.329 0.000 0.789 223 A CB 0.182 19.323 19.000 0.235 0.000 1.025 223 A HN 0.864 nan 8.150 nan 0.000 0.490 224 N N 0.367 119.116 118.700 0.083 0.000 2.223 224 N HA 0.076 4.815 4.740 -0.001 0.000 0.271 224 N C 1.227 176.766 175.510 0.049 0.000 1.315 224 N CA 1.627 54.712 53.050 0.058 0.000 0.835 224 N CB 0.078 38.576 38.487 0.018 0.000 1.066 224 N HN 1.306 nan 8.380 nan 0.000 0.486 225 G N 2.260 111.089 108.800 0.048 0.000 2.217 225 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.246 225 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.246 225 G C 0.120 175.034 174.900 0.023 0.000 0.990 225 G CA -0.045 45.072 45.100 0.029 0.000 0.627 225 G HN 0.656 nan 8.290 nan 0.000 0.522 226 Q N 1.051 120.875 119.800 0.040 0.000 2.417 226 Q HA 0.510 4.850 4.340 -0.001 0.000 0.241 226 Q C 0.688 176.686 176.000 -0.003 0.000 1.008 226 Q CA 0.754 56.571 55.803 0.023 0.000 0.901 226 Q CB 0.804 29.572 28.738 0.050 0.000 1.259 226 Q HN 0.555 nan 8.270 nan 0.000 0.489 227 T N -1.922 112.609 114.554 -0.039 0.000 2.940 227 T HA 0.709 5.058 4.350 -0.001 0.000 0.288 227 T C -0.191 174.442 174.700 -0.112 0.000 1.033 227 T CA -0.803 61.251 62.100 -0.078 0.000 1.033 227 T CB 0.794 69.607 68.868 -0.091 0.000 1.079 227 T HN 0.396 nan 8.240 nan 0.000 0.496 228 I N 1.405 121.888 120.570 -0.146 0.000 2.404 228 I HA 0.411 4.581 4.170 -0.001 0.000 0.293 228 I C 0.092 176.086 176.117 -0.205 0.000 0.992 228 I CA -0.661 60.536 61.300 -0.170 0.000 1.149 228 I CB 1.783 39.693 38.000 -0.150 0.000 1.315 228 I HN 0.765 nan 8.210 nan 0.000 0.446 229 E N 5.941 126.011 120.200 -0.216 0.000 2.145 229 E HA 0.628 4.977 4.350 -0.001 0.000 0.262 229 E C -1.260 175.161 176.600 -0.299 0.000 0.883 229 E CA -0.729 55.531 56.400 -0.233 0.000 0.748 229 E CB 1.511 31.096 29.700 -0.193 0.000 1.140 229 E HN 0.717 nan 8.360 nan 0.000 0.417 230 A N 3.567 126.140 122.820 -0.411 0.000 2.260 230 A HA 0.464 4.784 4.320 -0.001 0.000 0.314 230 A C -0.199 177.065 177.584 -0.534 0.000 1.257 230 A CA -0.581 51.097 52.037 -0.599 0.000 0.871 230 A CB 0.907 19.285 19.000 -1.037 0.000 1.166 230 A HN 0.570 nan 8.150 nan 0.000 0.522 231 T N 0.224 114.476 114.554 -0.503 0.000 2.786 231 T HA 0.672 5.022 4.350 -0.001 0.000 0.283 231 T C -0.663 173.765 174.700 -0.454 0.000 0.992 231 T CA -0.408 61.487 62.100 -0.342 0.000 0.954 231 T CB 0.095 68.851 68.868 -0.186 0.000 0.934 231 T HN 0.222 nan 8.240 nan 0.000 0.440 232 F N 3.047 122.933 119.950 -0.106 0.000 2.396 232 F HA 0.370 4.896 4.527 -0.001 0.000 0.343 232 F C 1.742 177.518 175.800 -0.041 0.000 1.104 232 F CA -0.922 57.038 58.000 -0.066 0.000 1.161 232 F CB 0.806 39.765 39.000 -0.068 0.000 1.146 232 F HN 0.516 nan 8.300 nan 0.000 0.522 233 N N 0.752 119.515 118.700 0.105 0.000 2.166 233 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 233 N C 0.241 175.797 175.510 0.077 0.000 1.019 233 N CA 1.111 54.201 53.050 0.067 0.000 0.856 233 N CB -0.007 38.513 38.487 0.056 0.000 0.993 233 N HN 0.550 nan 8.380 nan 0.000 0.426 234 Q N -0.618 119.247 119.800 0.108 0.000 2.433 234 Q HA 0.570 4.909 4.340 -0.001 0.000 0.279 234 Q C -0.800 175.237 176.000 0.061 0.000 1.105 234 Q CA -0.826 55.016 55.803 0.066 0.000 0.815 234 Q CB 2.079 30.846 28.738 0.048 0.000 1.403 234 Q HN 0.117 nan 8.270 nan 0.000 0.435 235 A N 1.160 123.990 122.820 0.018 0.000 2.565 235 A HA 0.193 4.512 4.320 -0.001 0.000 0.237 235 A C 0.109 177.647 177.584 -0.078 0.000 1.053 235 A CA -0.122 51.901 52.037 -0.023 0.000 0.755 235 A CB 0.012 18.998 19.000 -0.024 0.000 0.980 235 A HN 0.410 nan 8.150 nan 0.000 0.506 236 V N 3.361 123.171 119.914 -0.173 0.000 2.508 236 V HA 0.286 4.405 4.120 -0.001 0.000 0.281 236 V C 1.436 177.445 176.094 -0.143 0.000 1.041 236 V CA 1.029 63.177 62.300 -0.254 0.000 1.016 236 V CB 0.755 32.294 31.823 -0.473 0.000 0.984 236 V HN 1.160 nan 8.190 nan 0.000 0.478 237 T N -0.606 113.887 114.554 -0.102 0.000 3.016 237 T HA 0.201 4.551 4.350 -0.001 0.000 0.271 237 T C 0.430 175.100 174.700 -0.051 0.000 0.968 237 T CA 0.418 62.479 62.100 -0.064 0.000 0.891 237 T CB 0.350 69.193 68.868 -0.042 0.000 1.149 237 T HN 0.724 nan 8.240 nan 0.000 0.524 238 T N -0.537 113.982 114.554 -0.057 0.000 2.896 238 T HA 0.650 4.999 4.350 -0.001 0.000 0.297 238 T C -0.501 174.175 174.700 -0.040 0.000 1.108 238 T CA -0.658 61.419 62.100 -0.037 0.000 1.004 238 T CB 1.687 70.540 68.868 -0.024 0.000 1.159 238 T HN -0.009 nan 8.240 nan 0.000 0.499 239 S N 2.129 117.817 115.700 -0.020 0.000 2.563 239 S HA 0.456 4.926 4.470 -0.001 0.000 0.294 239 S C 0.618 175.220 174.600 0.003 0.000 1.279 239 S CA -0.178 58.018 58.200 -0.006 0.000 1.069 239 S CB -0.159 63.044 63.200 0.005 0.000 0.828 239 S HN 1.093 nan 8.310 nan 0.000 0.497 240 T N 1.379 115.947 114.554 0.022 0.000 2.916 240 T HA 0.550 4.900 4.350 -0.001 0.000 0.305 240 T C -1.285 173.493 174.700 0.129 0.000 1.119 240 T CA -1.025 61.109 62.100 0.057 0.000 1.008 240 T CB 1.355 70.239 68.868 0.026 0.000 1.129 240 T HN 0.486 nan 8.240 nan 0.000 0.480 241 Q N 2.238 122.114 119.800 0.126 0.000 2.341 241 Q HA 0.434 4.773 4.340 -0.001 0.000 0.268 241 Q C -0.846 175.254 176.000 0.167 0.000 1.013 241 Q CA -0.882 54.977 55.803 0.093 0.000 0.798 241 Q CB 1.512 30.254 28.738 0.007 0.000 1.253 241 Q HN 0.777 nan 8.270 nan 0.000 0.457 242 W N 1.543 122.918 121.300 0.125 0.000 2.570 242 W HA 0.764 5.424 4.660 -0.001 0.000 0.337 242 W C -0.903 175.673 176.519 0.095 0.000 1.067 242 W CA -1.132 56.306 57.345 0.155 0.000 1.229 242 W CB 1.256 30.894 29.460 0.296 0.000 1.355 242 W HN 0.545 nan 8.180 nan 0.000 0.555 243 S N 1.713 117.524 115.700 0.184 0.000 2.572 243 S HA 0.689 5.159 4.470 -0.001 0.000 0.274 243 S C -1.380 173.308 174.600 0.146 0.000 1.150 243 S CA -0.331 57.867 58.200 -0.004 0.000 0.944 243 S CB 1.127 64.272 63.200 -0.092 0.000 1.071 243 S HN 1.044 nan 8.310 nan 0.000 0.479 244 A N 5.499 128.429 122.820 0.184 0.000 3.082 244 A HA 0.648 4.968 4.320 -0.001 0.000 0.328 244 A C -3.044 174.670 177.584 0.216 0.000 1.089 244 A CA -1.423 50.770 52.037 0.261 0.000 0.802 244 A CB 0.299 19.498 19.000 0.332 0.000 1.138 244 A HN 0.567 nan 8.150 nan 0.000 0.474 245 P HA 0.188 nan 4.420 nan 0.000 0.265 245 P C -0.485 176.907 177.300 0.153 0.000 1.193 245 P CA 0.083 63.266 63.100 0.138 0.000 0.765 245 P CB 0.676 32.449 31.700 0.122 0.000 0.823 246 L N 4.225 125.516 121.223 0.112 0.000 2.295 246 L HA 0.372 4.711 4.340 -0.001 0.000 0.281 246 L C -0.497 176.411 176.870 0.063 0.000 1.018 246 L CA -0.276 54.604 54.840 0.068 0.000 0.841 246 L CB 0.046 42.104 42.059 -0.002 0.000 1.218 246 L HN 0.212 nan 8.230 nan 0.000 0.424 247 N N 3.327 122.060 118.700 0.055 0.000 2.499 247 N HA 0.515 5.254 4.740 -0.001 0.000 0.281 247 N C -1.146 174.367 175.510 0.004 0.000 1.098 247 N CA -0.499 52.560 53.050 0.015 0.000 0.979 247 N CB 1.708 40.189 38.487 -0.010 0.000 1.121 247 N HN 0.338 nan 8.380 nan 0.000 0.466 248 V N 1.232 121.111 119.914 -0.058 0.000 2.495 248 V HA 0.737 4.856 4.120 -0.001 0.000 0.298 248 V C -0.368 175.567 176.094 -0.265 0.000 1.031 248 V CA -0.786 61.412 62.300 -0.169 0.000 0.871 248 V CB 1.363 33.142 31.823 -0.073 0.000 0.988 248 V HN 0.777 nan 8.190 nan 0.000 0.432 249 A N 6.160 128.762 122.820 -0.364 0.000 2.319 249 A HA 0.837 5.157 4.320 -0.001 0.000 0.310 249 A C -0.859 176.462 177.584 -0.438 0.000 1.152 249 A CA -0.507 51.328 52.037 -0.338 0.000 0.783 249 A CB 0.730 19.574 19.000 -0.260 0.000 1.184 249 A HN 0.595 nan 8.150 nan 0.000 0.474 250 I N 3.243 123.552 120.570 -0.435 0.000 2.331 250 I HA 0.504 4.673 4.170 -0.001 0.000 0.292 250 I C 0.742 176.582 176.117 -0.463 0.000 0.998 250 I CA 0.137 61.062 61.300 -0.625 0.000 1.267 250 I CB 0.695 38.136 38.000 -0.931 0.000 1.386 250 I HN 0.816 nan 8.210 nan 0.000 0.476 251 T N 2.992 117.226 114.554 -0.533 0.000 2.716 251 T HA 0.743 5.092 4.350 -0.001 0.000 0.286 251 T C -1.073 173.207 174.700 -0.700 0.000 1.052 251 T CA -0.765 61.115 62.100 -0.366 0.000 1.024 251 T CB 1.941 70.729 68.868 -0.133 0.000 1.349 251 T HN 0.289 nan 8.240 nan 0.000 0.525 252 Y N -1.053 119.101 120.300 -0.243 0.000 2.534 252 Y HA 0.510 5.059 4.550 -0.001 0.000 0.345 252 Y C -0.709 174.934 175.900 -0.428 0.000 1.031 252 Y CA -1.497 56.388 58.100 -0.359 0.000 1.022 252 Y CB 1.470 39.835 38.460 -0.158 0.000 1.292 252 Y HN 0.828 nan 8.280 nan 0.000 0.459 253 Y N 3.634 123.610 120.300 -0.541 0.000 2.729 253 Y HA 0.056 4.605 4.550 -0.001 0.000 0.331 253 Y C 0.850 176.702 175.900 -0.080 0.000 1.208 253 Y CA 0.588 58.510 58.100 -0.297 0.000 1.521 253 Y CB -0.065 38.332 38.460 -0.105 0.000 1.233 253 Y HN 0.789 nan 8.280 nan 0.000 0.539 254 D N 2.939 123.007 120.400 -0.553 0.000 2.870 254 D HA -0.283 4.356 4.640 -0.001 0.000 0.228 254 D C -0.956 175.193 176.300 -0.252 0.000 1.147 254 D CA 0.928 54.618 54.000 -0.517 0.000 0.757 254 D CB -1.341 38.950 40.800 -0.848 0.000 1.091 254 D HN 0.688 nan 8.370 nan 0.000 0.429 255 N N 0.588 119.201 118.700 -0.145 0.000 2.458 255 N HA 0.089 4.828 4.740 -0.001 0.000 0.270 255 N C 1.089 176.565 175.510 -0.056 0.000 1.102 255 N CA -0.098 52.903 53.050 -0.082 0.000 0.967 255 N CB 0.919 39.409 38.487 0.005 0.000 1.078 255 N HN -0.126 nan 8.380 nan 0.000 0.471 256 K N 2.477 122.844 120.400 -0.055 0.000 1.980 256 K HA -0.018 4.302 4.320 -0.001 0.000 0.208 256 K C 0.528 177.146 176.600 0.030 0.000 1.043 256 K CA 1.599 57.877 56.287 -0.016 0.000 0.938 256 K CB -0.123 32.373 32.500 -0.006 0.000 0.724 256 K HN 0.727 nan 8.250 nan 0.000 0.438 257 Q N 0.232 120.076 119.800 0.073 0.000 2.206 257 Q HA 0.336 4.675 4.340 -0.001 0.000 0.265 257 Q C -0.146 175.955 176.000 0.168 0.000 0.866 257 Q CA -0.199 55.688 55.803 0.141 0.000 1.073 257 Q CB 0.453 29.343 28.738 0.254 0.000 1.165 257 Q HN 0.220 nan 8.270 nan 0.000 0.465 258 M N -0.865 118.796 119.600 0.103 0.000 2.908 258 M HA -0.169 4.311 4.480 -0.001 0.000 0.191 258 M C -0.437 176.009 176.300 0.244 0.000 0.619 258 M CA 0.803 56.167 55.300 0.107 0.000 0.709 258 M CB -2.052 30.512 32.600 -0.059 0.000 2.554 258 M HN 0.123 nan 8.290 nan 0.000 0.356 259 T N 1.026 115.713 114.554 0.222 0.000 2.866 259 T HA 0.281 4.630 4.350 -0.001 0.000 0.293 259 T C 1.357 176.096 174.700 0.066 0.000 1.005 259 T CA 1.374 63.576 62.100 0.170 0.000 1.162 259 T CB 0.919 69.797 68.868 0.017 0.000 0.968 259 T HN 0.797 nan 8.240 nan 0.000 0.530 260 G N 3.380 112.282 108.800 0.170 0.000 2.225 260 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.254 260 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.254 260 G C -0.059 175.169 174.900 0.547 0.000 0.988 260 G CA -0.111 45.132 45.100 0.239 0.000 0.625 260 G HN 0.716 nan 8.290 nan 0.000 0.527 261 D N 0.028 120.697 120.400 0.448 0.000 2.525 261 D HA 0.460 5.099 4.640 -0.001 0.000 0.235 261 D C -0.127 176.363 176.300 0.317 0.000 1.137 261 D CA 0.682 54.879 54.000 0.329 0.000 0.868 261 D CB 0.513 41.402 40.800 0.148 0.000 1.180 261 D HN 0.298 nan 8.370 nan 0.000 0.465 262 F N 1.695 121.653 119.950 0.014 0.000 2.581 262 F HA 0.396 4.922 4.527 -0.001 0.000 0.311 262 F C -1.306 174.424 175.800 -0.116 0.000 1.113 262 F CA -0.806 57.189 58.000 -0.009 0.000 0.935 262 F CB 1.384 40.367 39.000 -0.027 0.000 1.232 262 F HN 0.152 nan 8.300 nan 0.000 0.445 263 N N 2.651 120.789 118.700 -0.937 0.000 2.258 263 N HA 0.811 5.550 4.740 -0.001 0.000 0.299 263 N C -0.786 174.131 175.510 -0.989 0.000 1.047 263 N CA -0.771 51.837 53.050 -0.736 0.000 0.814 263 N CB 2.345 40.607 38.487 -0.375 0.000 1.413 263 N HN 0.900 nan 8.380 nan 0.000 0.478 264 G N -0.677 107.785 108.800 -0.563 0.000 2.687 264 G HA2 0.643 4.602 3.960 -0.001 0.000 0.291 264 G HA3 0.643 4.602 3.960 -0.001 0.000 0.291 264 G C -1.621 173.216 174.900 -0.105 0.000 1.420 264 G CA -0.439 44.486 45.100 -0.292 0.000 0.796 264 G HN 0.408 nan 8.290 nan 0.000 0.485 265 S N -1.446 114.236 115.700 -0.029 0.000 2.541 265 S HA 0.606 5.075 4.470 -0.001 0.000 0.280 265 S C -0.993 173.629 174.600 0.036 0.000 1.112 265 S CA -0.458 57.745 58.200 0.005 0.000 0.925 265 S CB 1.730 64.927 63.200 -0.005 0.000 1.067 265 S HN 0.765 nan 8.310 nan 0.000 0.479 266 V N 4.683 124.629 119.914 0.054 0.000 2.333 266 V HA 0.371 4.490 4.120 -0.001 0.000 0.274 266 V C -0.485 175.644 176.094 0.058 0.000 1.028 266 V CA -0.836 61.502 62.300 0.062 0.000 0.851 266 V CB 1.281 33.154 31.823 0.083 0.000 1.000 266 V HN 0.795 nan 8.190 nan 0.000 0.456 267 D N 5.357 125.775 120.400 0.030 0.000 2.343 267 D HA 0.421 5.061 4.640 -0.001 0.000 0.255 267 D C -0.241 176.069 176.300 0.016 0.000 1.187 267 D CA 0.330 54.334 54.000 0.008 0.000 0.875 267 D CB 1.715 42.495 40.800 -0.035 0.000 1.136 267 D HN 0.368 nan 8.370 nan 0.000 0.469 268 I N 1.773 122.366 120.570 0.038 0.000 2.418 268 I HA 0.602 4.771 4.170 -0.001 0.000 0.287 268 I C 0.782 176.816 176.117 -0.138 0.000 1.008 268 I CA -0.338 61.011 61.300 0.082 0.000 1.104 268 I CB 1.954 40.096 38.000 0.237 0.000 1.264 268 I HN 0.411 nan 8.210 nan 0.000 0.438 269 G N 3.333 111.877 108.800 -0.426 0.000 2.317 269 G HA2 0.639 4.598 3.960 -0.001 0.000 0.293 269 G HA3 0.639 4.598 3.960 -0.001 0.000 0.293 269 G C -1.077 173.143 174.900 -1.134 0.000 1.287 269 G CA 0.047 44.318 45.100 -1.381 0.000 0.850 269 G HN 0.953 nan 8.290 nan 0.000 0.515 270 G N -1.430 106.529 108.800 -1.401 0.000 2.348 270 G HA2 0.792 4.752 3.960 -0.001 0.000 0.296 270 G HA3 0.792 4.752 3.960 -0.001 0.000 0.296 270 G C -0.591 174.126 174.900 -0.306 0.000 1.258 270 G CA 1.071 45.872 45.100 -0.499 0.000 0.868 270 G HN 2.143 nan 8.290 nan 0.000 0.488 271 S N -1.263 114.474 115.700 0.060 0.000 2.599 271 S HA 0.838 5.307 4.470 -0.001 0.000 0.294 271 S C -0.950 173.797 174.600 0.245 0.000 1.094 271 S CA -0.765 57.520 58.200 0.141 0.000 0.931 271 S CB 2.019 65.253 63.200 0.057 0.000 1.093 271 S HN 0.773 nan 8.310 nan 0.000 0.488 272 I N 1.673 122.362 120.570 0.198 0.000 2.447 272 I HA 0.307 4.477 4.170 -0.001 0.000 0.287 272 I C -0.522 175.629 176.117 0.057 0.000 1.023 272 I CA -0.477 60.899 61.300 0.127 0.000 1.083 272 I CB 2.304 40.344 38.000 0.067 0.000 1.245 272 I HN 0.629 nan 8.210 nan 0.000 0.434 273 T N 5.836 120.417 114.554 0.045 0.000 2.728 273 T HA 0.505 4.855 4.350 -0.001 0.000 0.296 273 T C 0.497 175.199 174.700 0.005 0.000 0.940 273 T CA -0.387 61.727 62.100 0.023 0.000 1.013 273 T CB 1.093 69.977 68.868 0.026 0.000 0.912 273 T HN 0.670 nan 8.240 nan 0.000 0.484 274 A N 0.000 122.816 122.820 -0.007 0.000 2.254 274 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 274 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 274 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 274 A HN 0.000 nan 8.150 nan 0.000 0.486