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 3hov_1_D DATA FIRST_RESID 3 DATA SEQUENCE VSTSTFQTRR RRLKKVEEEE NAATLQLGQE FQLKQINHQG EEEELIALNL DATA SEQUENCE SEARLVIKEA LVERRRAFKR SQKKXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXTREKE LESIDVLLEQ TTGGNNKDLK NTMQYLTNFS DATA SEQUENCE RFRDQETVGA VIQLLKSTGL HPFEVAQLGS LACDTADEAK TLIPSLNNKI DATA SEQUENCE SDDELERILK ELSNLETLY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.301 62.300 0.001 0.000 1.235 3 V CB 0.000 31.823 31.823 0.001 0.000 1.184 4 S N 0.659 116.357 115.700 -0.004 0.000 2.288 4 S HA 0.445 4.915 4.470 -0.000 0.000 0.191 4 S C 0.925 175.521 174.600 -0.008 0.000 1.028 4 S CA 1.016 59.211 58.200 -0.008 0.000 1.030 4 S CB 0.133 63.325 63.200 -0.014 0.000 0.932 4 S HN 1.657 nan 8.310 nan 0.000 0.463 5 T N 0.650 115.197 114.554 -0.012 0.000 3.711 5 T HA 0.096 4.446 4.350 -0.000 0.000 0.249 5 T C -0.631 174.049 174.700 -0.033 0.000 0.625 5 T CA 0.308 62.401 62.100 -0.012 0.000 0.936 5 T CB -0.667 68.196 68.868 -0.007 0.000 1.352 5 T HN 0.588 nan 8.240 nan 0.000 0.480 6 S N 2.466 118.151 115.700 -0.026 0.000 2.633 6 S HA 0.757 5.227 4.470 -0.000 0.000 0.257 6 S C 0.231 174.776 174.600 -0.092 0.000 1.265 6 S CA 0.691 58.861 58.200 -0.050 0.000 0.980 6 S CB 1.257 64.447 63.200 -0.018 0.000 1.017 6 S HN 1.167 nan 8.310 nan 0.000 0.577 7 T N 1.546 116.006 114.554 -0.156 0.000 3.829 7 T HA 0.295 4.645 4.350 -0.000 0.000 0.332 7 T C 0.228 174.650 174.700 -0.462 0.000 0.845 7 T CA -0.128 61.764 62.100 -0.347 0.000 1.010 7 T CB -0.739 67.806 68.868 -0.539 0.000 1.051 7 T HN 1.021 nan 8.240 nan 0.000 0.465 8 F N 2.662 122.608 119.950 -0.007 0.000 2.459 8 F HA -0.236 4.291 4.527 -0.000 0.000 0.265 8 F C 0.254 176.051 175.800 -0.005 0.000 0.980 8 F CA 1.442 59.450 58.000 0.013 0.000 1.276 8 F CB -1.921 37.071 39.000 -0.014 0.000 1.063 8 F HN 0.801 nan 8.300 nan 0.000 0.606 9 Q N -0.663 119.143 119.800 0.010 0.000 2.313 9 Q HA 0.547 4.887 4.340 -0.000 0.000 0.260 9 Q C -1.064 174.914 176.000 -0.037 0.000 0.972 9 Q CA -0.349 55.484 55.803 0.050 0.000 0.886 9 Q CB 1.822 30.612 28.738 0.086 0.000 1.373 9 Q HN 0.319 nan 8.270 nan 0.000 0.416 10 T N 0.033 114.584 114.554 -0.005 0.000 2.991 10 T HA 0.603 4.953 4.350 -0.000 0.000 0.347 10 T C -0.386 174.307 174.700 -0.011 0.000 1.122 10 T CA -0.908 61.179 62.100 -0.022 0.000 1.062 10 T CB 0.335 69.194 68.868 -0.015 0.000 1.043 10 T HN 0.760 nan 8.240 nan 0.000 0.491 11 R N 1.626 122.115 120.500 -0.018 0.000 2.582 11 R HA 0.496 4.836 4.340 -0.000 0.000 0.271 11 R C 0.187 176.480 176.300 -0.012 0.000 1.078 11 R CA -0.966 55.128 56.100 -0.010 0.000 1.127 11 R CB 0.497 30.790 30.300 -0.011 0.000 1.038 11 R HN 0.536 nan 8.270 nan 0.000 0.500 12 R N 1.316 121.812 120.500 -0.007 0.000 2.537 12 R HA -0.063 4.277 4.340 -0.000 0.000 0.281 12 R C -0.342 175.952 176.300 -0.009 0.000 0.988 12 R CA -0.075 56.021 56.100 -0.007 0.000 1.077 12 R CB 0.419 30.717 30.300 -0.004 0.000 0.932 12 R HN 0.720 nan 8.270 nan 0.000 0.409 13 R N 4.011 124.505 120.500 -0.010 0.000 4.556 13 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 13 R C 0.145 176.440 176.300 -0.008 0.000 1.791 13 R CA 0.029 56.123 56.100 -0.011 0.000 1.526 13 R CB -0.165 30.128 30.300 -0.011 0.000 1.410 13 R HN 0.426 nan 8.270 nan 0.000 0.826 14 R N 1.724 122.220 120.500 -0.007 0.000 2.808 14 R HA -0.061 4.279 4.340 -0.000 0.000 0.215 14 R C 0.536 176.832 176.300 -0.006 0.000 1.569 14 R CA 0.445 56.541 56.100 -0.005 0.000 1.396 14 R CB -0.714 29.584 30.300 -0.005 0.000 1.048 14 R HN 0.548 nan 8.270 nan 0.000 0.501 15 L N 0.332 121.551 121.223 -0.007 0.000 5.147 15 L HA -0.386 3.954 4.340 -0.000 0.000 0.401 15 L C 0.456 177.322 176.870 -0.007 0.000 0.896 15 L CA 2.637 57.474 54.840 -0.007 0.000 2.095 15 L CB -0.996 41.060 42.059 -0.005 0.000 1.071 15 L HN 0.453 nan 8.230 nan 0.000 0.628 16 K N 0.888 121.284 120.400 -0.006 0.000 3.271 16 K HA 0.064 4.384 4.320 -0.000 0.000 0.281 16 K C 0.859 177.455 176.600 -0.007 0.000 1.000 16 K CA 0.584 56.867 56.287 -0.006 0.000 1.087 16 K CB -0.421 32.076 32.500 -0.005 0.000 1.214 16 K HN 0.579 nan 8.250 nan 0.000 0.313 17 K N -0.387 120.009 120.400 -0.008 0.000 2.703 17 K HA -0.120 4.200 4.320 -0.000 0.000 0.198 17 K C 0.058 176.652 176.600 -0.009 0.000 1.017 17 K CA 0.566 56.847 56.287 -0.010 0.000 0.961 17 K CB -1.278 31.216 32.500 -0.010 0.000 0.793 17 K HN 0.342 nan 8.250 nan 0.000 0.489 18 V N -2.625 117.284 119.914 -0.008 0.000 2.487 18 V HA 0.721 4.841 4.120 -0.000 0.000 0.298 18 V C 0.273 176.363 176.094 -0.006 0.000 1.028 18 V CA -0.772 61.524 62.300 -0.007 0.000 0.860 18 V CB 1.466 33.285 31.823 -0.006 0.000 0.991 18 V HN 0.172 nan 8.190 nan 0.000 0.427 19 E N 1.455 121.651 120.200 -0.006 0.000 1.257 19 E HA -0.084 4.266 4.350 -0.000 0.000 0.215 19 E C 0.335 176.932 176.600 -0.005 0.000 1.056 19 E CA 0.570 56.967 56.400 -0.005 0.000 1.083 19 E CB -0.400 29.297 29.700 -0.004 0.000 4.721 19 E HN 0.994 nan 8.360 nan 0.000 0.671 20 E N 3.458 123.655 120.200 -0.006 0.000 2.729 20 E HA -0.098 4.252 4.350 -0.000 0.000 0.246 20 E C -0.141 176.456 176.600 -0.005 0.000 0.984 20 E CA 0.670 57.067 56.400 -0.006 0.000 0.951 20 E CB 0.254 29.949 29.700 -0.008 0.000 0.914 20 E HN 0.369 nan 8.360 nan 0.000 0.509 21 E N 2.551 122.748 120.200 -0.005 0.000 3.056 21 E HA -0.011 4.339 4.350 -0.000 0.000 0.275 21 E C 0.052 176.647 176.600 -0.008 0.000 1.468 21 E CA -0.225 56.172 56.400 -0.006 0.000 1.219 21 E CB 0.283 29.979 29.700 -0.006 0.000 1.119 21 E HN 0.702 nan 8.360 nan 0.000 0.710 22 E N 0.390 120.583 120.200 -0.012 0.000 2.267 22 E HA 0.280 4.630 4.350 -0.000 0.000 0.258 22 E C -0.763 175.823 176.600 -0.023 0.000 1.074 22 E CA -0.776 55.614 56.400 -0.016 0.000 0.915 22 E CB 0.347 30.037 29.700 -0.017 0.000 1.186 22 E HN 0.173 nan 8.360 nan 0.000 0.439 23 N N -0.399 118.281 118.700 -0.034 0.000 2.405 23 N HA 0.715 5.455 4.740 -0.000 0.000 0.299 23 N C -0.872 174.594 175.510 -0.074 0.000 1.075 23 N CA -0.520 52.495 53.050 -0.058 0.000 0.884 23 N CB 1.738 40.185 38.487 -0.066 0.000 1.194 23 N HN 0.702 nan 8.380 nan 0.000 0.491 24 A N 0.078 122.838 122.820 -0.100 0.000 3.201 24 A HA 0.780 5.100 4.320 -0.000 0.000 0.303 24 A C -1.029 176.488 177.584 -0.111 0.000 1.173 24 A CA -0.184 51.801 52.037 -0.087 0.000 0.621 24 A CB -0.019 18.952 19.000 -0.049 0.000 1.468 24 A HN 0.521 nan 8.150 nan 0.000 0.632 25 A N 0.228 123.017 122.820 -0.052 0.000 2.833 25 A HA 0.489 4.809 4.320 -0.000 0.000 0.293 25 A C 0.681 178.251 177.584 -0.023 0.000 1.338 25 A CA 0.943 52.970 52.037 -0.015 0.000 0.959 25 A CB -1.255 17.760 19.000 0.025 0.000 1.094 25 A HN 1.327 nan 8.150 nan 0.000 0.569 26 T N -2.842 111.682 114.554 -0.051 0.000 3.200 26 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 26 T C 0.516 175.179 174.700 -0.062 0.000 1.009 26 T CA -0.160 61.918 62.100 -0.036 0.000 0.907 26 T CB -0.703 68.149 68.868 -0.027 0.000 1.120 26 T HN 0.507 nan 8.240 nan 0.000 0.534 27 L N 0.114 121.263 121.223 -0.124 0.000 3.737 27 L HA -0.198 4.142 4.340 -0.000 0.000 0.418 27 L C 0.308 177.095 176.870 -0.138 0.000 1.216 27 L CA 0.392 55.098 54.840 -0.223 0.000 0.915 27 L CB -1.473 40.448 42.059 -0.231 0.000 1.834 27 L HN 0.491 nan 8.230 nan 0.000 0.943 28 Q N 1.102 120.830 119.800 -0.121 0.000 2.563 28 Q HA 0.458 4.798 4.340 -0.000 0.000 0.232 28 Q C -0.195 175.753 176.000 -0.087 0.000 1.106 28 Q CA -0.497 55.268 55.803 -0.063 0.000 0.913 28 Q CB 0.588 29.302 28.738 -0.039 0.000 1.175 28 Q HN 0.246 nan 8.270 nan 0.000 0.540 29 L N 0.752 121.929 121.223 -0.076 0.000 2.448 29 L HA 0.613 4.953 4.340 -0.000 0.000 0.258 29 L C 1.317 178.230 176.870 0.073 0.000 1.104 29 L CA -0.284 54.521 54.840 -0.059 0.000 0.800 29 L CB -0.413 41.587 42.059 -0.099 0.000 1.241 29 L HN 0.619 nan 8.230 nan 0.000 0.472 30 G N -0.177 108.728 108.800 0.175 0.000 2.714 30 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.278 30 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.278 30 G C 0.614 175.566 174.900 0.086 0.000 1.288 30 G CA -0.096 45.088 45.100 0.140 0.000 1.027 30 G HN 0.771 nan 8.290 nan 0.000 0.607 31 Q N -1.168 118.636 119.800 0.006 0.000 2.245 31 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 31 Q C 1.834 177.786 176.000 -0.081 0.000 0.955 31 Q CA 0.894 56.686 55.803 -0.019 0.000 0.870 31 Q CB 0.134 28.846 28.738 -0.043 0.000 0.945 31 Q HN 0.575 nan 8.270 nan 0.000 0.461 32 E N -0.140 119.935 120.200 -0.208 0.000 2.505 32 E HA -0.021 4.329 4.350 -0.000 0.000 0.197 32 E C -0.845 175.276 176.600 -0.797 0.000 1.111 32 E CA 0.403 56.486 56.400 -0.528 0.000 0.887 32 E CB -0.021 29.265 29.700 -0.690 0.000 0.913 32 E HN 0.219 nan 8.360 nan 0.000 0.517 33 F N -0.272 119.691 119.950 0.021 0.000 2.632 33 F HA 0.215 4.742 4.527 -0.000 0.000 0.378 33 F C -0.378 175.458 175.800 0.061 0.000 1.478 33 F CA -0.866 57.163 58.000 0.048 0.000 1.089 33 F CB 0.436 39.444 39.000 0.013 0.000 1.917 33 F HN -0.214 nan 8.300 nan 0.000 0.538 34 Q N 0.079 119.994 119.800 0.192 0.000 2.215 34 Q HA 0.479 4.819 4.340 -0.000 0.000 0.256 34 Q C 0.728 176.785 176.000 0.096 0.000 0.972 34 Q CA -1.032 54.854 55.803 0.138 0.000 0.889 34 Q CB 2.095 30.889 28.738 0.094 0.000 1.281 34 Q HN 0.220 nan 8.270 nan 0.000 0.456 35 L N 0.650 121.890 121.223 0.027 0.000 2.043 35 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 35 L C 0.695 177.557 176.870 -0.015 0.000 1.075 35 L CA 1.738 56.545 54.840 -0.055 0.000 0.752 35 L CB -0.402 41.587 42.059 -0.116 0.000 0.891 35 L HN 0.491 nan 8.230 nan 0.000 0.432 36 K N 1.665 122.070 120.400 0.009 0.000 2.171 36 K HA 0.149 4.469 4.320 -0.000 0.000 0.274 36 K C -0.382 176.236 176.600 0.031 0.000 1.110 36 K CA -0.044 56.248 56.287 0.007 0.000 0.952 36 K CB 0.018 32.525 32.500 0.012 0.000 1.309 36 K HN 0.325 nan 8.250 nan 0.000 0.414 37 Q N 2.350 122.143 119.800 -0.010 0.000 2.389 37 Q HA 0.429 4.769 4.340 -0.000 0.000 0.277 37 Q C -0.601 175.204 176.000 -0.325 0.000 1.082 37 Q CA -0.950 54.843 55.803 -0.016 0.000 0.810 37 Q CB 1.245 30.080 28.738 0.162 0.000 1.374 37 Q HN 0.332 nan 8.270 nan 0.000 0.422 38 I N 1.653 121.952 120.570 -0.451 0.000 2.452 38 I HA 0.184 4.354 4.170 -0.000 0.000 0.287 38 I C 0.297 175.890 176.117 -0.873 0.000 1.079 38 I CA -0.599 60.400 61.300 -0.501 0.000 1.387 38 I CB 0.026 37.958 38.000 -0.113 0.000 1.404 38 I HN 0.687 nan 8.210 nan 0.000 0.522 39 N N 4.314 122.742 118.700 -0.453 0.000 2.371 39 N HA -0.039 4.701 4.740 -0.000 0.000 0.243 39 N C 0.927 176.362 175.510 -0.125 0.000 1.287 39 N CA 0.244 53.103 53.050 -0.318 0.000 0.911 39 N CB 0.454 38.845 38.487 -0.159 0.000 1.142 39 N HN 0.517 nan 8.380 nan 0.000 0.451 40 H N -0.499 118.510 119.070 -0.101 0.000 2.545 40 H HA -0.014 4.542 4.556 -0.000 0.000 0.282 40 H C 0.238 175.557 175.328 -0.014 0.000 1.020 40 H CA 0.432 56.471 56.048 -0.015 0.000 1.243 40 H CB 0.524 30.296 29.762 0.016 0.000 1.377 40 H HN 0.517 nan 8.280 nan 0.000 0.581 41 Q N -0.623 119.227 119.800 0.084 0.000 2.237 41 Q HA 0.175 4.515 4.340 -0.000 0.000 0.252 41 Q C 1.022 177.030 176.000 0.014 0.000 0.877 41 Q CA 0.305 56.128 55.803 0.034 0.000 1.011 41 Q CB 0.823 29.572 28.738 0.017 0.000 1.118 41 Q HN 0.502 nan 8.270 nan 0.000 0.458 42 G N 0.877 109.690 108.800 0.022 0.000 2.244 42 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.274 42 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.274 42 G C -0.273 174.613 174.900 -0.022 0.000 1.002 42 G CA 0.925 46.029 45.100 0.007 0.000 0.740 42 G HN 0.510 nan 8.290 nan 0.000 0.516 43 E N 0.036 120.209 120.200 -0.045 0.000 2.191 43 E HA 0.588 4.938 4.350 -0.000 0.000 0.274 43 E C -0.234 176.314 176.600 -0.086 0.000 0.948 43 E CA -1.066 55.304 56.400 -0.050 0.000 0.802 43 E CB 1.620 31.298 29.700 -0.037 0.000 1.137 43 E HN 0.407 nan 8.360 nan 0.000 0.397 44 E N 1.604 121.762 120.200 -0.070 0.000 2.415 44 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 44 E C -0.483 176.063 176.600 -0.090 0.000 0.995 44 E CA 0.623 56.973 56.400 -0.084 0.000 0.915 44 E CB 0.659 30.329 29.700 -0.050 0.000 0.951 44 E HN 0.442 nan 8.360 nan 0.000 0.449 45 E N 2.640 122.768 120.200 -0.119 0.000 2.321 45 E HA 0.082 4.432 4.350 -0.000 0.000 0.278 45 E C -1.267 175.279 176.600 -0.090 0.000 0.902 45 E CA -0.522 55.817 56.400 -0.101 0.000 0.758 45 E CB 1.592 31.216 29.700 -0.126 0.000 1.213 45 E HN 0.468 nan 8.360 nan 0.000 0.426 46 E N 3.941 124.106 120.200 -0.058 0.000 2.383 46 E HA 0.045 4.395 4.350 -0.000 0.000 0.264 46 E C 0.030 176.614 176.600 -0.028 0.000 1.050 46 E CA -0.600 55.772 56.400 -0.046 0.000 0.896 46 E CB 0.693 30.367 29.700 -0.044 0.000 0.982 46 E HN 0.433 nan 8.360 nan 0.000 0.424 47 L N 4.499 125.715 121.223 -0.011 0.000 2.605 47 L HA -0.099 4.241 4.340 -0.000 0.000 0.296 47 L C -0.417 176.487 176.870 0.056 0.000 1.255 47 L CA 0.926 55.796 54.840 0.050 0.000 0.879 47 L CB 0.073 42.164 42.059 0.053 0.000 1.124 47 L HN 0.540 nan 8.230 nan 0.000 0.507 48 I N 5.537 126.165 120.570 0.096 0.000 2.428 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.279 48 I C 0.394 176.578 176.117 0.112 0.000 1.040 48 I CA -0.507 60.843 61.300 0.084 0.000 1.171 48 I CB 0.618 38.658 38.000 0.066 0.000 1.312 48 I HN 0.608 nan 8.210 nan 0.000 0.470 49 A N 7.762 130.649 122.820 0.112 0.000 2.317 49 A HA 0.890 5.210 4.320 -0.000 0.000 0.327 49 A C -0.494 177.135 177.584 0.076 0.000 1.178 49 A CA -0.505 51.602 52.037 0.117 0.000 0.817 49 A CB 1.195 20.298 19.000 0.172 0.000 1.189 49 A HN 0.633 nan 8.150 nan 0.000 0.489 50 L N 2.269 123.528 121.223 0.060 0.000 2.346 50 L HA 0.401 4.741 4.340 -0.000 0.000 0.276 50 L C -0.257 176.623 176.870 0.016 0.000 1.006 50 L CA -1.093 53.771 54.840 0.040 0.000 0.817 50 L CB 1.795 43.880 42.059 0.044 0.000 1.272 50 L HN 0.924 nan 8.230 nan 0.000 0.421 51 N N 2.245 120.944 118.700 -0.001 0.000 2.463 51 N HA 0.492 5.232 4.740 -0.000 0.000 0.270 51 N C -0.128 175.361 175.510 -0.035 0.000 1.205 51 N CA -0.774 52.253 53.050 -0.039 0.000 0.974 51 N CB 0.607 39.060 38.487 -0.057 0.000 1.197 51 N HN 0.433 nan 8.380 nan 0.000 0.504 52 L N -0.216 120.975 121.223 -0.054 0.000 2.347 52 L HA -0.168 4.172 4.340 -0.000 0.000 0.249 52 L C 1.572 178.402 176.870 -0.068 0.000 1.260 52 L CA 0.933 55.747 54.840 -0.043 0.000 0.815 52 L CB -0.339 41.671 42.059 -0.081 0.000 1.096 52 L HN 1.087 nan 8.230 nan 0.000 0.604 53 S N -1.622 114.050 115.700 -0.047 0.000 1.825 53 S HA -0.487 3.983 4.470 -0.000 0.000 0.220 53 S C 1.517 176.126 174.600 0.016 0.000 0.934 53 S CA 1.694 59.877 58.200 -0.027 0.000 1.630 53 S CB -1.377 61.767 63.200 -0.094 0.000 2.171 53 S HN 0.899 nan 8.310 nan 0.000 0.545 54 E N 2.599 122.810 120.200 0.018 0.000 2.209 54 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 54 E C 2.101 178.725 176.600 0.039 0.000 0.993 54 E CA 1.317 57.745 56.400 0.047 0.000 0.819 54 E CB -0.622 29.109 29.700 0.052 0.000 0.745 54 E HN 0.908 nan 8.360 nan 0.000 0.477 55 A N 1.081 123.920 122.820 0.032 0.000 1.943 55 A HA -0.022 4.298 4.320 -0.000 0.000 0.213 55 A C 2.160 179.769 177.584 0.041 0.000 1.181 55 A CA 0.816 52.876 52.037 0.039 0.000 0.653 55 A CB -0.333 18.693 19.000 0.043 0.000 0.833 55 A HN 0.187 nan 8.150 nan 0.000 0.451 56 R N -0.069 120.454 120.500 0.039 0.000 2.120 56 R HA -0.070 4.270 4.340 -0.000 0.000 0.234 56 R C 1.685 178.007 176.300 0.037 0.000 1.123 56 R CA 1.306 57.430 56.100 0.041 0.000 0.975 56 R CB -0.328 29.995 30.300 0.039 0.000 0.866 56 R HN 0.531 nan 8.270 nan 0.000 0.446 57 L N -0.272 120.975 121.223 0.039 0.000 1.993 57 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 57 L C 2.478 179.368 176.870 0.033 0.000 1.074 57 L CA 0.934 55.797 54.840 0.038 0.000 0.746 57 L CB -0.710 41.376 42.059 0.044 0.000 0.896 57 L HN 0.028 nan 8.230 nan 0.000 0.435 58 V N 0.706 120.641 119.914 0.035 0.000 2.250 58 V HA -0.370 3.750 4.120 -0.000 0.000 0.253 58 V C 2.393 178.504 176.094 0.028 0.000 1.065 58 V CA 2.211 64.531 62.300 0.033 0.000 1.039 58 V CB -0.452 31.393 31.823 0.037 0.000 0.647 58 V HN 0.317 nan 8.190 nan 0.000 0.446 59 I N -0.330 120.258 120.570 0.029 0.000 2.113 59 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 59 I C 2.628 178.752 176.117 0.013 0.000 1.070 59 I CA 2.280 63.594 61.300 0.023 0.000 1.332 59 I CB -0.508 37.508 38.000 0.028 0.000 1.044 59 I HN 0.333 nan 8.210 nan 0.000 0.402 60 K N 1.311 121.720 120.400 0.015 0.000 2.044 60 K HA -0.303 4.017 4.320 -0.000 0.000 0.210 60 K C 2.093 178.695 176.600 0.003 0.000 1.049 60 K CA 2.248 58.540 56.287 0.008 0.000 0.927 60 K CB -0.251 32.257 32.500 0.013 0.000 0.713 60 K HN 0.339 nan 8.250 nan 0.000 0.443 61 E N 0.047 120.254 120.200 0.011 0.000 2.058 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 61 E C 1.839 178.442 176.600 0.006 0.000 0.997 61 E CA 1.406 57.812 56.400 0.011 0.000 0.801 61 E CB -0.277 29.434 29.700 0.018 0.000 0.746 61 E HN 0.454 nan 8.360 nan 0.000 0.450 62 A N 1.425 124.249 122.820 0.007 0.000 1.883 62 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 62 A C 2.299 179.871 177.584 -0.019 0.000 1.186 62 A CA 1.449 53.488 52.037 0.004 0.000 0.624 62 A CB -0.804 18.203 19.000 0.011 0.000 0.822 62 A HN 0.382 nan 8.150 nan 0.000 0.444 63 L N -0.411 120.793 121.223 -0.033 0.000 2.261 63 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 63 L C 2.425 179.248 176.870 -0.078 0.000 1.114 63 L CA 0.919 55.716 54.840 -0.073 0.000 0.777 63 L CB -0.688 41.333 42.059 -0.063 0.000 0.910 63 L HN 0.278 nan 8.230 nan 0.000 0.440 64 V N -0.276 119.613 119.914 -0.040 0.000 2.273 64 V HA -0.221 3.899 4.120 -0.000 0.000 0.242 64 V C 2.322 178.405 176.094 -0.018 0.000 1.035 64 V CA 1.530 63.813 62.300 -0.028 0.000 1.013 64 V CB -0.268 31.550 31.823 -0.009 0.000 0.652 64 V HN 0.311 nan 8.190 nan 0.000 0.452 65 E N -0.217 119.982 120.200 -0.003 0.000 2.219 65 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 65 E C 2.287 178.902 176.600 0.025 0.000 0.998 65 E CA 1.285 57.695 56.400 0.016 0.000 0.818 65 E CB -0.142 29.572 29.700 0.023 0.000 0.741 65 E HN 0.377 nan 8.360 nan 0.000 0.477 66 R N 0.051 120.542 120.500 -0.015 0.000 2.055 66 R HA -0.026 4.314 4.340 -0.000 0.000 0.228 66 R C 2.385 178.647 176.300 -0.065 0.000 1.143 66 R CA 1.149 57.224 56.100 -0.042 0.000 0.945 66 R CB -0.149 30.038 30.300 -0.188 0.000 0.841 66 R HN 0.011 nan 8.270 nan 0.000 0.429 67 R N 0.680 121.091 120.500 -0.148 0.000 2.170 67 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 67 R C 2.067 178.410 176.300 0.072 0.000 1.145 67 R CA 1.504 57.556 56.100 -0.079 0.000 0.984 67 R CB -0.054 30.203 30.300 -0.071 0.000 0.869 67 R HN 0.288 nan 8.270 nan 0.000 0.455 68 R N -0.482 120.055 120.500 0.062 0.000 2.064 68 R HA -0.046 4.294 4.340 -0.000 0.000 0.228 68 R C 2.301 178.670 176.300 0.114 0.000 1.144 68 R CA 1.450 57.595 56.100 0.075 0.000 0.932 68 R CB -0.442 29.888 30.300 0.050 0.000 0.833 68 R HN 0.173 nan 8.270 nan 0.000 0.429 69 A N 0.373 123.274 122.820 0.136 0.000 2.070 69 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 69 A C 1.601 179.295 177.584 0.183 0.000 1.159 69 A CA 0.979 53.098 52.037 0.136 0.000 0.656 69 A CB -0.514 18.564 19.000 0.131 0.000 0.800 69 A HN 0.252 nan 8.150 nan 0.000 0.453 70 F N -0.341 119.616 119.950 0.011 0.000 2.805 70 F HA 0.080 4.607 4.527 -0.000 0.000 0.301 70 F C 1.689 177.495 175.800 0.009 0.000 1.196 70 F CA 1.086 59.092 58.000 0.010 0.000 1.439 70 F CB 0.111 39.117 39.000 0.011 0.000 1.117 70 F HN 0.198 nan 8.300 nan 0.000 0.581 71 K N -1.764 118.723 120.400 0.146 0.000 2.558 71 K HA 0.169 4.489 4.320 -0.000 0.000 0.215 71 K C 1.676 178.304 176.600 0.047 0.000 1.298 71 K CA -0.096 56.240 56.287 0.082 0.000 1.008 71 K CB 0.624 33.175 32.500 0.084 0.000 1.073 71 K HN 0.029 nan 8.250 nan 0.000 0.606 72 R N 0.640 121.168 120.500 0.047 0.000 2.189 72 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 72 R C 1.916 178.223 176.300 0.012 0.000 1.074 72 R CA 1.644 57.761 56.100 0.029 0.000 0.991 72 R CB 0.085 30.404 30.300 0.032 0.000 0.883 72 R HN 0.064 nan 8.270 nan 0.000 0.457 73 S N -0.561 115.139 115.700 0.001 0.000 2.524 73 S HA 0.085 4.555 4.470 -0.000 0.000 0.215 73 S C 1.647 176.232 174.600 -0.025 0.000 0.986 73 S CA -0.366 57.820 58.200 -0.022 0.000 0.911 73 S CB 0.476 63.645 63.200 -0.051 0.000 0.805 73 S HN 0.103 nan 8.310 nan 0.000 0.501 74 Q N 1.520 121.315 119.800 -0.008 0.000 2.224 74 Q HA 0.006 4.346 4.340 -0.000 0.000 0.203 74 Q C 1.510 177.510 176.000 -0.000 0.000 0.970 74 Q CA 0.742 56.543 55.803 -0.002 0.000 0.865 74 Q CB -0.099 28.653 28.738 0.022 0.000 0.922 74 Q HN 0.474 nan 8.270 nan 0.000 0.445 75 K N 0.692 121.094 120.400 0.003 0.000 1.980 75 K HA -0.129 4.191 4.320 -0.000 0.000 0.223 75 K C 1.403 178.002 176.600 -0.002 0.000 1.052 75 K CA 1.287 57.576 56.287 0.003 0.000 0.974 75 K CB -0.039 32.463 32.500 0.004 0.000 0.734 75 K HN -0.002 nan 8.250 nan 0.000 0.447 119 R N 1.660 121.959 120.500 -0.335 0.000 3.266 119 R HA -0.385 3.955 4.340 -0.000 0.000 0.386 119 R C 1.555 177.705 176.300 -0.250 0.000 0.753 119 R CA 2.629 58.461 56.100 -0.446 0.000 0.299 119 R CB -1.146 28.544 30.300 -1.016 0.000 0.585 119 R HN 0.378 nan 8.270 nan 0.000 0.243 120 E N 0.744 120.803 120.200 -0.235 0.000 2.130 120 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 120 E C 1.873 178.416 176.600 -0.095 0.000 0.998 120 E CA 1.991 58.309 56.400 -0.137 0.000 0.806 120 E CB -0.123 29.507 29.700 -0.117 0.000 0.738 120 E HN 0.523 nan 8.360 nan 0.000 0.459 121 K N 0.061 120.403 120.400 -0.098 0.000 2.103 121 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 121 K C 2.179 178.746 176.600 -0.054 0.000 1.052 121 K CA 0.861 57.109 56.287 -0.066 0.000 0.945 121 K CB -0.067 32.397 32.500 -0.060 0.000 0.722 121 K HN 0.138 nan 8.250 nan 0.000 0.443 122 E N 0.858 121.020 120.200 -0.064 0.000 2.153 122 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 122 E C 1.896 178.478 176.600 -0.029 0.000 0.988 122 E CA 0.460 56.835 56.400 -0.042 0.000 0.811 122 E CB 0.198 29.873 29.700 -0.042 0.000 0.746 122 E HN 0.102 nan 8.360 nan 0.000 0.466 123 L N 1.079 122.281 121.223 -0.035 0.000 2.021 123 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 123 L C 2.080 178.944 176.870 -0.011 0.000 1.074 123 L CA 2.063 56.893 54.840 -0.018 0.000 0.760 123 L CB -1.046 41.000 42.059 -0.022 0.000 0.889 123 L HN 0.264 nan 8.230 nan 0.000 0.433 124 E N -1.114 119.076 120.200 -0.017 0.000 2.112 124 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 124 E C 2.171 178.764 176.600 -0.011 0.000 0.979 124 E CA 1.098 57.491 56.400 -0.012 0.000 0.814 124 E CB -0.199 29.493 29.700 -0.014 0.000 0.762 124 E HN 0.414 nan 8.360 nan 0.000 0.460 125 S N 0.862 116.553 115.700 -0.014 0.000 2.383 125 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 125 S C 2.012 176.606 174.600 -0.010 0.000 1.030 125 S CA 0.853 59.046 58.200 -0.013 0.000 1.002 125 S CB -0.206 62.985 63.200 -0.015 0.000 0.829 125 S HN 0.233 nan 8.310 nan 0.000 0.467 126 I N 1.073 121.638 120.570 -0.008 0.000 2.277 126 I HA -0.082 4.088 4.170 -0.000 0.000 0.243 126 I C 2.163 178.277 176.117 -0.005 0.000 1.094 126 I CA 1.313 62.610 61.300 -0.005 0.000 1.393 126 I CB -0.385 37.616 38.000 0.002 0.000 1.078 126 I HN 0.235 nan 8.210 nan 0.000 0.417 127 D N 0.259 120.658 120.400 -0.002 0.000 2.239 127 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 127 D C 2.119 178.416 176.300 -0.005 0.000 0.993 127 D CA 0.955 54.954 54.000 -0.001 0.000 0.874 127 D CB -0.071 40.729 40.800 0.001 0.000 0.922 127 D HN 0.116 nan 8.370 nan 0.000 0.464 128 V N 0.122 120.032 119.914 -0.008 0.000 2.273 128 V HA -0.157 3.963 4.120 -0.000 0.000 0.242 128 V C 2.308 178.392 176.094 -0.017 0.000 1.035 128 V CA 0.918 63.212 62.300 -0.009 0.000 1.013 128 V CB -0.300 31.519 31.823 -0.008 0.000 0.652 128 V HN 0.165 nan 8.190 nan 0.000 0.452 129 L N -0.343 120.867 121.223 -0.022 0.000 2.263 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 129 L C 1.958 178.798 176.870 -0.050 0.000 1.111 129 L CA 1.793 56.611 54.840 -0.037 0.000 0.773 129 L CB -0.577 41.461 42.059 -0.034 0.000 0.906 129 L HN 0.242 nan 8.230 nan 0.000 0.439 130 L N -0.906 120.297 121.223 -0.033 0.000 2.007 130 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 130 L C 1.604 178.454 176.870 -0.033 0.000 1.073 130 L CA 1.046 55.866 54.840 -0.033 0.000 0.744 130 L CB -0.419 41.631 42.059 -0.014 0.000 0.898 130 L HN 0.171 nan 8.230 nan 0.000 0.435 131 E N -0.055 120.135 120.200 -0.018 0.000 2.352 131 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 131 E C 0.951 177.546 176.600 -0.009 0.000 1.224 131 E CA 0.093 56.489 56.400 -0.008 0.000 1.118 131 E CB 0.102 29.803 29.700 0.001 0.000 1.198 131 E HN 0.463 nan 8.360 nan 0.000 0.454 132 Q N -1.964 117.814 119.800 -0.037 0.000 2.330 132 Q HA 0.019 4.359 4.340 -0.000 0.000 0.254 132 Q C 1.403 177.316 176.000 -0.145 0.000 0.777 132 Q CA 0.942 56.717 55.803 -0.046 0.000 0.972 132 Q CB 1.081 29.791 28.738 -0.046 0.000 1.236 132 Q HN 0.355 nan 8.270 nan 0.000 0.508 133 T N -3.143 111.276 114.554 -0.225 0.000 3.009 133 T HA 0.213 4.563 4.350 -0.000 0.000 0.267 133 T C 0.801 175.330 174.700 -0.284 0.000 0.942 133 T CA -0.079 61.733 62.100 -0.480 0.000 0.883 133 T CB 0.570 69.138 68.868 -0.500 0.000 1.192 133 T HN -0.143 nan 8.240 nan 0.000 0.524 134 T N 1.125 115.602 114.554 -0.128 0.000 2.862 134 T HA 0.559 4.909 4.350 -0.000 0.000 0.276 134 T C 1.456 176.153 174.700 -0.006 0.000 0.974 134 T CA -0.061 62.006 62.100 -0.055 0.000 0.966 134 T CB 1.047 69.894 68.868 -0.034 0.000 1.072 134 T HN 0.270 nan 8.240 nan 0.000 0.538 135 G N -0.961 107.846 108.800 0.012 0.000 3.088 135 G HA2 0.363 4.323 3.960 -0.000 0.000 0.212 135 G HA3 0.363 4.323 3.960 -0.000 0.000 0.212 135 G C 1.261 176.175 174.900 0.024 0.000 1.173 135 G CA 0.218 45.336 45.100 0.030 0.000 0.779 135 G HN 1.210 nan 8.290 nan 0.000 0.540 136 G N 1.286 110.095 108.800 0.015 0.000 2.216 136 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.269 136 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.269 136 G C 1.165 176.073 174.900 0.014 0.000 0.981 136 G CA 1.158 46.266 45.100 0.014 0.000 0.658 136 G HN 0.857 nan 8.290 nan 0.000 0.539 137 N N -0.615 118.094 118.700 0.014 0.000 2.159 137 N HA 0.053 4.793 4.740 -0.000 0.000 0.217 137 N C 0.475 175.991 175.510 0.011 0.000 1.223 137 N CA -0.106 52.951 53.050 0.013 0.000 0.896 137 N CB -0.264 38.231 38.487 0.014 0.000 1.064 137 N HN 0.144 nan 8.380 nan 0.000 0.518 138 N N 2.647 121.354 118.700 0.011 0.000 3.167 138 N HA -0.011 4.729 4.740 -0.000 0.000 0.318 138 N C 0.944 176.458 175.510 0.007 0.000 1.268 138 N CA 0.066 53.121 53.050 0.009 0.000 1.197 138 N CB 0.115 38.607 38.487 0.008 0.000 1.464 138 N HN 0.499 nan 8.380 nan 0.000 0.555 139 K N -1.234 119.170 120.400 0.006 0.000 2.362 139 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 139 K C 0.348 176.950 176.600 0.003 0.000 1.045 139 K CA 1.196 57.486 56.287 0.006 0.000 0.936 139 K CB 0.260 32.763 32.500 0.004 0.000 0.747 139 K HN 0.072 nan 8.250 nan 0.000 0.467 140 D N 1.414 121.815 120.400 0.000 0.000 2.106 140 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 140 D C 1.869 178.170 176.300 0.003 0.000 0.977 140 D CA 0.704 54.700 54.000 -0.006 0.000 0.844 140 D CB -0.474 40.320 40.800 -0.009 0.000 1.002 140 D HN 0.130 nan 8.370 nan 0.000 0.461 141 L N 1.203 122.430 121.223 0.007 0.000 2.187 141 L HA -0.169 4.170 4.340 -0.000 0.000 0.213 141 L C 1.814 178.695 176.870 0.020 0.000 1.100 141 L CA 1.699 56.547 54.840 0.013 0.000 0.765 141 L CB -0.213 41.852 42.059 0.009 0.000 0.904 141 L HN -0.075 nan 8.230 nan 0.000 0.437 142 K N -1.140 119.270 120.400 0.017 0.000 2.044 142 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 142 K C 1.874 178.496 176.600 0.037 0.000 1.049 142 K CA 1.116 57.416 56.287 0.023 0.000 0.945 142 K CB -0.287 32.223 32.500 0.017 0.000 0.724 142 K HN 0.307 nan 8.250 nan 0.000 0.440 143 N N 0.550 119.269 118.700 0.031 0.000 2.309 143 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 143 N C 1.484 177.035 175.510 0.068 0.000 1.018 143 N CA 1.199 54.275 53.050 0.043 0.000 0.876 143 N CB 0.050 38.545 38.487 0.014 0.000 0.972 143 N HN 0.156 nan 8.380 nan 0.000 0.434 144 T N 0.922 115.508 114.554 0.053 0.000 2.942 144 T HA 0.047 4.397 4.350 -0.000 0.000 0.265 144 T C 1.863 176.640 174.700 0.128 0.000 1.062 144 T CA 0.497 62.647 62.100 0.084 0.000 1.139 144 T CB 0.096 68.990 68.868 0.043 0.000 0.883 144 T HN 0.072 nan 8.240 nan 0.000 0.468 145 M N 1.523 121.174 119.600 0.086 0.000 2.296 145 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 145 M C 2.100 178.455 176.300 0.092 0.000 1.064 145 M CA 1.174 56.520 55.300 0.076 0.000 1.109 145 M CB -0.959 31.668 32.600 0.045 0.000 1.396 145 M HN 0.359 nan 8.290 nan 0.000 0.430 146 Q N -1.690 118.178 119.800 0.114 0.000 2.061 146 Q HA -0.145 4.195 4.340 -0.000 0.000 0.195 146 Q C 2.081 178.201 176.000 0.200 0.000 0.967 146 Q CA 1.182 57.061 55.803 0.126 0.000 0.829 146 Q CB -0.549 28.259 28.738 0.118 0.000 0.900 146 Q HN 0.476 nan 8.270 nan 0.000 0.450 147 Y N 2.051 122.415 120.300 0.107 0.000 2.040 147 Y HA -0.311 4.239 4.550 -0.000 0.000 0.275 147 Y C 1.991 178.009 175.900 0.198 0.000 1.171 147 Y CA 1.680 59.858 58.100 0.130 0.000 1.123 147 Y CB -0.469 37.959 38.460 -0.052 0.000 0.963 147 Y HN 0.001 nan 8.280 nan 0.000 0.493 148 L N -0.887 120.430 121.223 0.158 0.000 2.012 148 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 148 L C 2.729 179.623 176.870 0.041 0.000 1.073 148 L CA 2.213 57.082 54.840 0.049 0.000 0.748 148 L CB -0.972 41.150 42.059 0.104 0.000 0.891 148 L HN 0.323 nan 8.230 nan 0.000 0.431 149 T N -0.865 113.731 114.554 0.070 0.000 2.803 149 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 149 T C 1.697 176.438 174.700 0.068 0.000 1.052 149 T CA 1.576 63.710 62.100 0.057 0.000 1.136 149 T CB -0.105 68.784 68.868 0.036 0.000 0.864 149 T HN 0.323 nan 8.240 nan 0.000 0.467 150 N N 0.013 118.758 118.700 0.076 0.000 2.197 150 N HA 0.049 4.789 4.740 -0.000 0.000 0.184 150 N C 1.141 176.596 175.510 -0.091 0.000 1.030 150 N CA 0.963 54.014 53.050 0.001 0.000 0.851 150 N CB -0.317 38.136 38.487 -0.058 0.000 1.003 150 N HN 0.410 nan 8.380 nan 0.000 0.430 151 F N 1.516 121.329 119.950 -0.230 0.000 2.769 151 F HA 0.211 4.738 4.527 -0.000 0.000 0.304 151 F C 0.970 176.608 175.800 -0.270 0.000 1.158 151 F CA -0.164 57.654 58.000 -0.303 0.000 1.398 151 F CB -0.391 38.275 39.000 -0.558 0.000 1.094 151 F HN -0.307 nan 8.300 nan 0.000 0.553 152 S N 0.507 116.187 115.700 -0.033 0.000 2.533 152 S HA 0.125 4.595 4.470 -0.000 0.000 0.282 152 S C 1.574 176.046 174.600 -0.214 0.000 1.304 152 S CA -0.368 57.775 58.200 -0.095 0.000 1.063 152 S CB 1.044 64.247 63.200 0.006 0.000 0.881 152 S HN 0.350 nan 8.310 nan 0.000 0.493 153 R N 1.943 122.196 120.500 -0.411 0.000 2.140 153 R HA 0.177 4.517 4.340 -0.000 0.000 0.213 153 R C -0.521 175.586 176.300 -0.322 0.000 1.059 153 R CA 0.807 56.557 56.100 -0.584 0.000 1.000 153 R CB 0.261 29.931 30.300 -1.051 0.000 0.910 153 R HN 0.617 nan 8.270 nan 0.000 0.455 154 F N -0.379 119.551 119.950 -0.034 0.000 2.529 154 F HA 0.465 4.992 4.527 -0.000 0.000 0.320 154 F C 0.349 176.166 175.800 0.028 0.000 1.118 154 F CA -1.197 56.798 58.000 -0.009 0.000 0.915 154 F CB 1.936 40.930 39.000 -0.010 0.000 1.161 154 F HN -0.292 nan 8.300 nan 0.000 0.445 155 R N 1.572 122.208 120.500 0.227 0.000 2.767 155 R HA 0.246 4.586 4.340 -0.000 0.000 0.377 155 R C -1.360 175.009 176.300 0.116 0.000 1.151 155 R CA -0.308 55.886 56.100 0.157 0.000 1.046 155 R CB 0.267 30.671 30.300 0.172 0.000 1.404 155 R HN 0.534 nan 8.270 nan 0.000 0.580 156 D N 0.803 121.271 120.400 0.114 0.000 2.736 156 D HA -0.009 4.631 4.640 -0.000 0.000 0.243 156 D C 0.295 176.632 176.300 0.062 0.000 1.304 156 D CA -0.435 53.607 54.000 0.070 0.000 0.934 156 D CB 2.213 43.042 40.800 0.049 0.000 1.382 156 D HN -0.120 nan 8.370 nan 0.000 0.571 157 Q N 1.551 121.381 119.800 0.050 0.000 2.344 157 Q HA -0.248 4.092 4.340 -0.000 0.000 0.212 157 Q C 0.890 176.909 176.000 0.031 0.000 0.991 157 Q CA 2.021 57.850 55.803 0.044 0.000 0.897 157 Q CB 0.259 29.017 28.738 0.033 0.000 0.915 157 Q HN 0.420 nan 8.270 nan 0.000 0.438 158 E N -1.395 118.817 120.200 0.019 0.000 2.051 158 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 158 E C 2.004 178.592 176.600 -0.019 0.000 0.979 158 E CA 1.630 58.031 56.400 0.000 0.000 0.803 158 E CB -0.681 29.016 29.700 -0.006 0.000 0.761 158 E HN 0.623 nan 8.360 nan 0.000 0.451 159 T N -0.867 113.671 114.554 -0.027 0.000 2.788 159 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 159 T C 2.045 176.682 174.700 -0.105 0.000 1.044 159 T CA 1.246 63.286 62.100 -0.101 0.000 1.139 159 T CB -0.678 68.126 68.868 -0.107 0.000 0.867 159 T HN -0.007 nan 8.240 nan 0.000 0.454 160 V N 1.790 121.724 119.914 0.034 0.000 2.427 160 V HA 0.047 4.167 4.120 -0.000 0.000 0.248 160 V C 3.067 179.196 176.094 0.057 0.000 1.051 160 V CA 1.693 64.067 62.300 0.122 0.000 1.048 160 V CB -1.390 30.521 31.823 0.147 0.000 0.666 160 V HN 0.705 nan 8.190 nan 0.000 0.456 161 G N -0.363 108.451 108.800 0.022 0.000 2.404 161 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 161 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 161 G C 1.811 176.704 174.900 -0.011 0.000 1.174 161 G CA 0.973 46.080 45.100 0.011 0.000 0.780 161 G HN 0.576 nan 8.290 nan 0.000 0.537 162 A N 0.380 123.175 122.820 -0.043 0.000 1.873 162 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 162 A C 2.635 180.172 177.584 -0.078 0.000 1.193 162 A CA 2.341 54.335 52.037 -0.072 0.000 0.629 162 A CB -0.907 18.024 19.000 -0.114 0.000 0.826 162 A HN 0.336 nan 8.150 nan 0.000 0.447 163 V N 0.369 120.218 119.914 -0.109 0.000 2.287 163 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 163 V C 2.443 178.545 176.094 0.013 0.000 1.053 163 V CA 2.141 64.400 62.300 -0.068 0.000 1.027 163 V CB -0.839 30.990 31.823 0.011 0.000 0.646 163 V HN 0.583 nan 8.190 nan 0.000 0.447 164 I N -0.010 120.580 120.570 0.032 0.000 2.163 164 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 164 I C 2.788 178.915 176.117 0.017 0.000 1.085 164 I CA 1.797 63.118 61.300 0.036 0.000 1.347 164 I CB -0.560 37.464 38.000 0.039 0.000 1.044 164 I HN 0.436 nan 8.210 nan 0.000 0.408 165 Q N 0.375 120.176 119.800 0.003 0.000 2.061 165 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 165 Q C 2.290 178.288 176.000 -0.002 0.000 0.984 165 Q CA 1.503 57.305 55.803 -0.001 0.000 0.846 165 Q CB -0.491 28.241 28.738 -0.010 0.000 0.902 165 Q HN 0.360 nan 8.270 nan 0.000 0.421 166 L N 1.120 122.337 121.223 -0.010 0.000 1.963 166 L HA -0.223 4.117 4.340 -0.000 0.000 0.220 166 L C 2.055 178.927 176.870 0.003 0.000 1.076 166 L CA 1.869 56.702 54.840 -0.010 0.000 0.772 166 L CB -0.682 41.362 42.059 -0.024 0.000 0.892 166 L HN 0.219 nan 8.230 nan 0.000 0.435 167 L N -0.751 120.480 121.223 0.013 0.000 2.156 167 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 167 L C 1.577 178.460 176.870 0.022 0.000 1.095 167 L CA 0.602 55.455 54.840 0.022 0.000 0.770 167 L CB -0.662 41.418 42.059 0.034 0.000 0.914 167 L HN 0.137 nan 8.230 nan 0.000 0.439 168 K N 0.833 121.245 120.400 0.020 0.000 3.077 168 K HA 0.049 4.369 4.320 -0.000 0.000 0.269 168 K C 1.055 177.663 176.600 0.013 0.000 0.973 168 K CA 0.308 56.606 56.287 0.018 0.000 1.162 168 K CB -0.261 32.249 32.500 0.017 0.000 1.079 168 K HN 0.376 nan 8.250 nan 0.000 0.456 169 S N -2.912 112.796 115.700 0.013 0.000 2.651 169 S HA -0.065 4.405 4.470 -0.000 0.000 0.259 169 S C 1.673 176.281 174.600 0.013 0.000 1.073 169 S CA 0.066 58.272 58.200 0.010 0.000 1.090 169 S CB 0.096 63.299 63.200 0.006 0.000 1.042 169 S HN 0.314 nan 8.310 nan 0.000 0.581 170 T N 0.096 114.660 114.554 0.017 0.000 2.867 170 T HA 0.249 4.599 4.350 -0.000 0.000 0.268 170 T C 1.912 176.627 174.700 0.025 0.000 1.057 170 T CA 1.545 63.657 62.100 0.021 0.000 1.136 170 T CB -1.008 67.875 68.868 0.025 0.000 0.874 170 T HN 1.357 nan 8.240 nan 0.000 0.466 171 G N 1.094 109.910 108.800 0.027 0.000 2.143 171 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.249 171 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.249 171 G C 0.001 174.928 174.900 0.045 0.000 0.981 171 G CA 0.241 45.359 45.100 0.029 0.000 0.665 171 G HN 0.665 nan 8.290 nan 0.000 0.528 172 L N 0.284 121.540 121.223 0.056 0.000 2.475 172 L HA 0.417 4.757 4.340 -0.000 0.000 0.253 172 L C 1.445 178.394 176.870 0.132 0.000 1.198 172 L CA -1.156 53.738 54.840 0.089 0.000 0.814 172 L CB 0.366 42.471 42.059 0.077 0.000 1.134 172 L HN 0.281 nan 8.230 nan 0.000 0.478 173 H N 1.684 120.790 119.070 0.059 0.000 2.707 173 H HA 0.087 4.643 4.556 -0.000 0.000 0.359 173 H C -2.001 173.384 175.328 0.094 0.000 1.113 173 H CA -1.826 54.271 56.048 0.081 0.000 1.422 173 H CB 1.653 31.477 29.762 0.103 0.000 1.443 173 H HN 0.247 nan 8.280 nan 0.000 0.591 174 P HA -0.216 nan 4.420 nan 0.000 0.217 174 P C 1.394 178.907 177.300 0.356 0.000 1.151 174 P CA 1.341 64.578 63.100 0.227 0.000 0.849 174 P CB -0.138 31.616 31.700 0.090 0.000 0.787 175 F N 0.690 120.908 119.950 0.447 0.000 2.102 175 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 175 F C 2.004 177.829 175.800 0.042 0.000 1.105 175 F CA 1.585 59.657 58.000 0.119 0.000 1.239 175 F CB -0.721 38.214 39.000 -0.109 0.000 0.991 175 F HN -0.074 nan 8.300 nan 0.000 0.474 176 E N -0.240 119.999 120.200 0.065 0.000 2.031 176 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 176 E C 2.249 178.811 176.600 -0.063 0.000 0.994 176 E CA 1.793 58.156 56.400 -0.062 0.000 0.800 176 E CB -0.563 29.163 29.700 0.042 0.000 0.752 176 E HN 0.241 nan 8.360 nan 0.000 0.447 177 V N 1.604 121.534 119.914 0.027 0.000 2.370 177 V HA -0.350 3.770 4.120 -0.000 0.000 0.252 177 V C 2.268 178.351 176.094 -0.017 0.000 1.068 177 V CA 1.982 64.294 62.300 0.021 0.000 1.061 177 V CB -0.936 30.919 31.823 0.053 0.000 0.656 177 V HN 0.357 nan 8.190 nan 0.000 0.455 178 A N -0.912 121.876 122.820 -0.054 0.000 1.840 178 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 178 A C 2.210 179.694 177.584 -0.167 0.000 1.198 178 A CA 1.397 53.379 52.037 -0.093 0.000 0.608 178 A CB -0.518 18.423 19.000 -0.100 0.000 0.839 178 A HN 0.481 nan 8.150 nan 0.000 0.443 179 Q N -0.055 119.561 119.800 -0.307 0.000 2.112 179 Q HA -0.155 4.185 4.340 -0.000 0.000 0.206 179 Q C 2.165 178.071 176.000 -0.156 0.000 0.987 179 Q CA 1.424 57.049 55.803 -0.297 0.000 0.858 179 Q CB -0.621 27.859 28.738 -0.429 0.000 0.905 179 Q HN 0.715 nan 8.270 nan 0.000 0.420 180 L N -0.481 120.676 121.223 -0.109 0.000 2.131 180 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 180 L C 2.300 179.160 176.870 -0.016 0.000 1.092 180 L CA 1.150 55.962 54.840 -0.047 0.000 0.759 180 L CB -0.763 41.285 42.059 -0.019 0.000 0.903 180 L HN 0.289 nan 8.230 nan 0.000 0.435 181 G N -0.427 108.363 108.800 -0.017 0.000 2.404 181 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 181 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 181 G C 1.609 176.450 174.900 -0.099 0.000 1.174 181 G CA 0.882 45.995 45.100 0.022 0.000 0.780 181 G HN 0.496 nan 8.290 nan 0.000 0.537 182 S N -0.674 114.948 115.700 -0.129 0.000 2.575 182 S HA 0.404 4.874 4.470 -0.000 0.000 0.215 182 S C 0.544 175.069 174.600 -0.125 0.000 0.966 182 S CA -0.299 57.801 58.200 -0.166 0.000 0.911 182 S CB 0.107 63.229 63.200 -0.130 0.000 0.780 182 S HN 0.117 nan 8.310 nan 0.000 0.514 183 L N 2.402 123.569 121.223 -0.095 0.000 2.319 183 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 183 L C 0.010 176.853 176.870 -0.044 0.000 1.005 183 L CA -0.857 53.944 54.840 -0.065 0.000 0.828 183 L CB 1.525 43.546 42.059 -0.064 0.000 1.227 183 L HN 0.215 nan 8.230 nan 0.000 0.415 184 A N 3.539 126.335 122.820 -0.039 0.000 2.484 184 A HA 0.365 4.685 4.320 -0.000 0.000 0.268 184 A C -0.276 177.300 177.584 -0.013 0.000 1.114 184 A CA 0.051 52.073 52.037 -0.024 0.000 0.780 184 A CB -0.270 18.711 19.000 -0.032 0.000 1.061 184 A HN 0.765 nan 8.150 nan 0.000 0.505 185 C N 2.069 121.366 119.300 -0.005 0.000 2.898 185 C HA 0.585 5.045 4.460 -0.000 0.000 0.304 185 C C 0.557 175.546 174.990 -0.000 0.000 1.237 185 C CA -0.644 58.372 59.018 -0.004 0.000 1.529 185 C CB 1.954 29.690 27.740 -0.006 0.000 2.021 185 C HN 1.002 nan 8.230 nan 0.000 0.474 186 D N 0.435 120.834 120.400 -0.002 0.000 3.154 186 D HA 0.084 4.724 4.640 -0.000 0.000 0.278 186 D C 0.434 176.734 176.300 -0.001 0.000 1.460 186 D CA 0.809 54.809 54.000 -0.001 0.000 1.114 186 D CB -0.554 40.244 40.800 -0.003 0.000 1.151 186 D HN 0.650 nan 8.370 nan 0.000 0.376 187 T N 0.596 115.149 114.554 -0.001 0.000 2.898 187 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 187 T C 1.256 175.956 174.700 -0.001 0.000 1.049 187 T CA -0.113 61.986 62.100 -0.001 0.000 1.095 187 T CB 1.685 70.553 68.868 -0.001 0.000 0.976 187 T HN 0.133 nan 8.240 nan 0.000 0.539 188 A N 1.014 123.834 122.820 0.000 0.000 2.019 188 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 188 A C 1.994 179.578 177.584 0.000 0.000 1.164 188 A CA 1.779 53.817 52.037 0.001 0.000 0.644 188 A CB -0.862 18.139 19.000 0.002 0.000 0.805 188 A HN 0.959 nan 8.150 nan 0.000 0.449 189 D N -0.371 120.029 120.400 0.000 0.000 2.078 189 D HA -0.211 4.429 4.640 -0.000 0.000 0.193 189 D C 1.936 178.236 176.300 -0.001 0.000 0.990 189 D CA 1.628 55.629 54.000 0.000 0.000 0.827 189 D CB -0.268 40.532 40.800 0.000 0.000 0.975 189 D HN 0.591 nan 8.370 nan 0.000 0.451 190 E N -0.425 119.774 120.200 -0.001 0.000 2.097 190 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 190 E C 1.870 178.467 176.600 -0.005 0.000 1.000 190 E CA 1.344 57.742 56.400 -0.003 0.000 0.804 190 E CB -0.213 29.485 29.700 -0.003 0.000 0.740 190 E HN 0.328 nan 8.360 nan 0.000 0.454 191 A N 1.503 124.320 122.820 -0.006 0.000 1.825 191 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 191 A C 2.035 179.615 177.584 -0.007 0.000 1.206 191 A CA 1.547 53.579 52.037 -0.009 0.000 0.609 191 A CB -0.457 18.538 19.000 -0.007 0.000 0.851 191 A HN 0.094 nan 8.150 nan 0.000 0.445 192 K N -0.267 120.132 120.400 -0.002 0.000 2.293 192 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 192 K C 1.910 178.511 176.600 0.002 0.000 1.045 192 K CA 1.813 58.100 56.287 0.001 0.000 0.933 192 K CB -0.830 31.672 32.500 0.003 0.000 0.736 192 K HN 0.556 nan 8.250 nan 0.000 0.463 193 T N 1.397 115.951 114.554 -0.000 0.000 2.852 193 T HA 0.059 4.409 4.350 -0.000 0.000 0.256 193 T C 1.905 176.606 174.700 0.001 0.000 1.038 193 T CA 0.574 62.674 62.100 0.001 0.000 1.141 193 T CB 0.045 68.913 68.868 0.001 0.000 0.869 193 T HN 0.109 nan 8.240 nan 0.000 0.439 194 L N 0.356 121.577 121.223 -0.004 0.000 2.395 194 L HA 0.292 4.632 4.340 -0.000 0.000 0.218 194 L C 0.576 177.441 176.870 -0.008 0.000 1.130 194 L CA 0.800 55.636 54.840 -0.007 0.000 0.826 194 L CB -0.082 41.968 42.059 -0.015 0.000 0.941 194 L HN 0.216 nan 8.230 nan 0.000 0.451 195 I N 0.729 121.294 120.570 -0.008 0.000 2.954 195 I HA 0.142 4.312 4.170 -0.000 0.000 0.312 195 I C -1.441 174.682 176.117 0.010 0.000 1.391 195 I CA -1.089 60.207 61.300 -0.006 0.000 0.906 195 I CB 0.971 38.951 38.000 -0.032 0.000 2.079 195 I HN -0.139 nan 8.210 nan 0.000 0.618 196 P HA -0.170 nan 4.420 nan 0.000 0.220 196 P C 1.342 178.653 177.300 0.019 0.000 1.144 196 P CA 1.268 64.378 63.100 0.016 0.000 0.800 196 P CB 0.278 31.987 31.700 0.015 0.000 0.772 197 S N -0.050 115.668 115.700 0.029 0.000 2.402 197 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 197 S C 1.866 176.481 174.600 0.025 0.000 1.030 197 S CA 1.018 59.235 58.200 0.028 0.000 1.003 197 S CB -0.892 62.337 63.200 0.048 0.000 0.813 197 S HN 0.160 nan 8.310 nan 0.000 0.477 198 L N 1.032 122.269 121.223 0.022 0.000 1.868 198 L HA -0.093 4.247 4.340 -0.000 0.000 0.222 198 L C 1.805 178.686 176.870 0.018 0.000 1.108 198 L CA 0.845 55.698 54.840 0.021 0.000 0.822 198 L CB -0.730 41.337 42.059 0.014 0.000 0.891 198 L HN 0.191 nan 8.230 nan 0.000 0.441 199 N N -1.094 117.614 118.700 0.014 0.000 2.502 199 N HA -0.283 4.457 4.740 -0.000 0.000 0.217 199 N C 0.917 176.434 175.510 0.012 0.000 0.320 199 N CA 2.479 55.536 53.050 0.012 0.000 4.005 199 N CB -1.233 37.260 38.487 0.011 0.000 0.857 199 N HN 0.511 nan 8.380 nan 0.000 0.254 200 N N 0.178 118.887 118.700 0.015 0.000 2.257 200 N HA 0.138 4.878 4.740 -0.000 0.000 0.200 200 N C 0.967 176.488 175.510 0.017 0.000 1.163 200 N CA 0.001 53.060 53.050 0.015 0.000 0.891 200 N CB 0.380 38.875 38.487 0.014 0.000 1.067 200 N HN 0.386 nan 8.380 nan 0.000 0.497 201 K N 0.858 121.271 120.400 0.022 0.000 2.211 201 K HA 0.056 4.376 4.320 -0.000 0.000 0.204 201 K C 0.559 177.173 176.600 0.022 0.000 1.047 201 K CA 0.844 57.146 56.287 0.026 0.000 0.935 201 K CB 0.805 33.326 32.500 0.035 0.000 0.728 201 K HN 0.196 nan 8.250 nan 0.000 0.452 202 I N 0.338 120.919 120.570 0.018 0.000 2.722 202 I HA 0.012 4.182 4.170 -0.000 0.000 0.292 202 I C -0.527 175.596 176.117 0.011 0.000 1.267 202 I CA -0.699 60.610 61.300 0.015 0.000 1.036 202 I CB 2.100 40.109 38.000 0.015 0.000 1.281 202 I HN 0.038 nan 8.210 nan 0.000 0.423 203 S N 4.362 120.068 115.700 0.009 0.000 2.569 203 S HA 0.036 4.506 4.470 -0.000 0.000 0.274 203 S C 0.687 175.290 174.600 0.006 0.000 1.353 203 S CA -0.097 58.107 58.200 0.007 0.000 1.023 203 S CB 0.885 64.088 63.200 0.006 0.000 0.876 203 S HN 0.673 nan 8.310 nan 0.000 0.540 204 D N 1.115 121.517 120.400 0.005 0.000 2.117 204 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 204 D C 1.395 177.697 176.300 0.003 0.000 0.987 204 D CA 1.455 55.457 54.000 0.004 0.000 0.829 204 D CB -0.301 40.501 40.800 0.003 0.000 0.961 204 D HN 0.643 nan 8.370 nan 0.000 0.460 205 D N 0.742 121.143 120.400 0.002 0.000 2.084 205 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 205 D C 1.999 178.300 176.300 0.002 0.000 0.985 205 D CA 0.665 54.666 54.000 0.001 0.000 0.826 205 D CB -0.125 40.676 40.800 0.001 0.000 0.978 205 D HN 0.144 nan 8.370 nan 0.000 0.456 206 E N 0.794 120.995 120.200 0.003 0.000 2.033 206 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 206 E C 2.256 178.858 176.600 0.003 0.000 1.011 206 E CA 0.528 56.930 56.400 0.003 0.000 0.815 206 E CB -0.472 29.231 29.700 0.004 0.000 0.755 206 E HN 0.185 nan 8.360 nan 0.000 0.451 207 L N 1.423 122.649 121.223 0.005 0.000 2.187 207 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 207 L C 1.950 178.822 176.870 0.003 0.000 1.100 207 L CA 1.980 56.823 54.840 0.005 0.000 0.765 207 L CB -0.444 41.618 42.059 0.006 0.000 0.904 207 L HN 0.073 nan 8.230 nan 0.000 0.437 208 E N -1.079 119.122 120.200 0.002 0.000 2.371 208 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 208 E C 2.151 178.751 176.600 -0.000 0.000 1.012 208 E CA 0.228 56.629 56.400 0.001 0.000 0.860 208 E CB 0.132 29.832 29.700 0.000 0.000 0.811 208 E HN 0.520 nan 8.360 nan 0.000 0.502 209 R N 0.099 120.598 120.500 -0.001 0.000 2.055 209 R HA -0.030 4.310 4.340 -0.000 0.000 0.228 209 R C 2.377 178.675 176.300 -0.004 0.000 1.143 209 R CA 1.385 57.483 56.100 -0.003 0.000 0.945 209 R CB -0.299 29.999 30.300 -0.004 0.000 0.841 209 R HN 0.186 nan 8.270 nan 0.000 0.429 210 I N 1.227 121.796 120.570 -0.002 0.000 2.185 210 I HA -0.338 3.832 4.170 -0.000 0.000 0.246 210 I C 2.299 178.417 176.117 0.002 0.000 1.088 210 I CA 1.413 62.712 61.300 -0.001 0.000 1.347 210 I CB -0.433 37.569 38.000 0.004 0.000 1.041 210 I HN 0.177 nan 8.210 nan 0.000 0.415 211 L N 0.486 121.711 121.223 0.005 0.000 2.127 211 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 211 L C 2.614 179.488 176.870 0.005 0.000 1.089 211 L CA 1.550 56.395 54.840 0.008 0.000 0.757 211 L CB -0.382 41.680 42.059 0.005 0.000 0.899 211 L HN 0.239 nan 8.230 nan 0.000 0.434 212 K N -0.780 119.619 120.400 -0.002 0.000 1.984 212 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 212 K C 2.069 178.660 176.600 -0.015 0.000 1.046 212 K CA 0.927 57.210 56.287 -0.007 0.000 0.934 212 K CB -0.197 32.298 32.500 -0.009 0.000 0.717 212 K HN 0.083 nan 8.250 nan 0.000 0.438 213 E N 1.097 121.284 120.200 -0.021 0.000 2.097 213 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 213 E C 2.002 178.570 176.600 -0.054 0.000 1.000 213 E CA 1.013 57.390 56.400 -0.039 0.000 0.804 213 E CB -0.141 29.537 29.700 -0.038 0.000 0.740 213 E HN 0.176 nan 8.360 nan 0.000 0.454 214 L N 0.987 122.196 121.223 -0.024 0.000 2.127 214 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 214 L C 2.425 179.309 176.870 0.023 0.000 1.089 214 L CA 1.921 56.763 54.840 0.003 0.000 0.757 214 L CB -1.311 40.794 42.059 0.076 0.000 0.899 214 L HN 0.156 nan 8.230 nan 0.000 0.434 215 S N -1.551 114.157 115.700 0.014 0.000 2.522 215 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 215 S C 1.476 176.071 174.600 -0.009 0.000 0.986 215 S CA 0.291 58.502 58.200 0.018 0.000 0.929 215 S CB -0.048 63.157 63.200 0.008 0.000 0.769 215 S HN 0.440 nan 8.310 nan 0.000 0.529 216 N N 2.254 120.929 118.700 -0.041 0.000 2.319 216 N HA 0.244 4.983 4.740 -0.000 0.000 0.189 216 N C 1.733 177.184 175.510 -0.097 0.000 1.042 216 N CA 0.954 53.971 53.050 -0.055 0.000 0.879 216 N CB -0.685 37.769 38.487 -0.054 0.000 1.052 216 N HN 0.307 nan 8.380 nan 0.000 0.446 217 L N 1.591 122.714 121.223 -0.166 0.000 2.357 217 L HA -0.121 4.219 4.340 -0.000 0.000 0.220 217 L C 0.954 177.611 176.870 -0.355 0.000 1.123 217 L CA 0.635 55.304 54.840 -0.284 0.000 0.782 217 L CB -0.724 41.087 42.059 -0.414 0.000 0.910 217 L HN 0.284 nan 8.230 nan 0.000 0.442 218 E N 1.597 121.675 120.200 -0.203 0.000 2.070 218 E HA -0.060 4.290 4.350 -0.000 0.000 0.249 218 E C 0.130 176.769 176.600 0.065 0.000 1.247 218 E CA -0.267 56.170 56.400 0.063 0.000 1.009 218 E CB -0.064 29.722 29.700 0.144 0.000 1.093 218 E HN 0.098 nan 8.360 nan 0.000 0.443 219 T N 2.959 117.566 114.554 0.088 0.000 2.882 219 T HA -0.103 4.247 4.350 -0.000 0.000 0.330 219 T C 0.482 175.218 174.700 0.059 0.000 1.075 219 T CA 0.277 62.425 62.100 0.080 0.000 1.129 219 T CB 0.316 69.272 68.868 0.146 0.000 1.071 219 T HN 0.454 nan 8.240 nan 0.000 0.531 220 L N 1.739 122.998 121.223 0.061 0.000 2.770 220 L HA 0.635 4.975 4.340 -0.000 0.000 0.229 220 L C -0.770 176.209 176.870 0.183 0.000 1.173 220 L CA -0.543 54.331 54.840 0.058 0.000 0.871 220 L CB 0.649 42.742 42.059 0.057 0.000 1.682 220 L HN 0.520 nan 8.230 nan 0.000 0.523 221 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 221 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758