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 2hhn_1_A DATA FIRST_RESID -2 DATA SEQUENCE NRILPDSVDW REKGCVTEVK YQGScGACWA FSAVGALEAQ LKLKTGKLVS DATA SEQUENCE LSAQNLVDcS TEKYGNKGcN GGFMTTAFQY IIDNKGIDSD ASYPYKAMDQ DATA SEQUENCE KcQYDSKYRA ATCSKYTELP YGREDVLKEA VANKGPVSVG VDARHPSFFL DATA SEQUENCE YRSGVYYEPS cTQNVNHGVL VVGYGDLNGK EYWLVKNSWG HNFGEEGYIR DATA SEQUENCE MARNKGNHcG IASFPSYPEI 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 -2 N HA 0.000 nan 4.740 nan 0.000 0.220 -2 N C 0.000 175.502 175.510 -0.014 0.000 1.280 -2 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 -2 N CB 0.000 38.465 38.487 -0.037 0.000 1.341 -1 R N 0.444 120.938 120.500 -0.010 0.000 2.679 -1 R HA 0.289 4.622 4.340 -0.011 0.000 0.268 -1 R C 0.336 176.635 176.300 -0.002 0.000 1.044 -1 R CA -0.260 55.839 56.100 -0.001 0.000 1.105 -1 R CB 0.323 30.628 30.300 0.008 0.000 0.989 -1 R HN 0.612 nan 8.270 nan 0.000 0.447 0 I N 4.838 125.411 120.570 0.005 0.000 2.421 0 I HA 0.112 4.275 4.170 -0.011 0.000 0.291 0 I C 0.200 176.328 176.117 0.018 0.000 1.089 0 I CA 0.672 61.976 61.300 0.007 0.000 1.354 0 I CB -0.813 37.191 38.000 0.007 0.000 1.413 0 I HN 0.450 nan 8.210 nan 0.000 0.513 1 L N 7.260 128.497 121.223 0.023 0.000 2.600 1 L HA 0.501 4.834 4.340 -0.011 0.000 0.257 1 L C -2.401 174.507 176.870 0.063 0.000 1.048 1 L CA -1.839 53.033 54.840 0.054 0.000 0.869 1 L CB 2.081 44.183 42.059 0.072 0.000 1.482 1 L HN 0.304 nan 8.230 nan 0.000 0.408 2 P HA 0.093 nan 4.420 nan 0.000 0.269 2 P C -0.428 176.940 177.300 0.114 0.000 1.209 2 P CA -0.146 62.980 63.100 0.043 0.000 0.776 2 P CB 0.625 32.306 31.700 -0.032 0.000 0.876 3 D N -0.484 119.942 120.400 0.044 0.000 2.219 3 D HA -0.048 4.586 4.640 -0.011 0.000 0.205 3 D C 0.610 176.957 176.300 0.078 0.000 0.970 3 D CA 1.257 55.295 54.000 0.063 0.000 0.851 3 D CB 0.103 40.900 40.800 -0.005 0.000 0.943 3 D HN 0.490 nan 8.370 nan 0.000 0.488 4 S N -1.067 114.564 115.700 -0.115 0.000 2.564 4 S HA 0.663 5.126 4.470 -0.011 0.000 0.274 4 S C -0.876 173.359 174.600 -0.608 0.000 1.124 4 S CA -0.868 57.100 58.200 -0.386 0.000 0.869 4 S CB 2.695 65.758 63.200 -0.228 0.000 1.105 4 S HN -0.179 nan 8.310 nan 0.000 0.472 5 V N 1.538 120.908 119.914 -0.907 0.000 2.841 5 V HA 0.699 4.812 4.120 -0.011 0.000 0.310 5 V C -1.592 174.215 176.094 -0.477 0.000 1.090 5 V CA -0.484 61.373 62.300 -0.737 0.000 0.930 5 V CB 2.103 33.416 31.823 -0.851 0.000 1.014 5 V HN 1.055 nan 8.190 nan 0.000 0.425 6 D N 2.149 122.306 120.400 -0.405 0.000 2.375 6 D HA 0.260 4.893 4.640 -0.011 0.000 0.241 6 D C -0.007 176.173 176.300 -0.200 0.000 1.361 6 D CA -0.435 53.446 54.000 -0.198 0.000 0.995 6 D CB 1.065 41.792 40.800 -0.120 0.000 1.312 6 D HN 0.490 nan 8.370 nan 0.000 0.576 7 W N 2.546 123.838 121.300 -0.013 0.000 2.611 7 W HA 0.035 4.689 4.660 -0.009 0.000 0.251 7 W C 2.120 178.644 176.519 0.009 0.000 1.265 7 W CA 0.053 57.400 57.345 0.004 0.000 1.295 7 W CB 0.222 29.701 29.460 0.032 0.000 1.129 7 W HN 0.304 nan 8.180 nan 0.000 0.630 8 R N 0.327 120.926 120.500 0.165 0.000 2.120 8 R HA -0.147 4.186 4.340 -0.011 0.000 0.234 8 R C 1.635 177.965 176.300 0.049 0.000 1.123 8 R CA 1.470 57.627 56.100 0.095 0.000 0.975 8 R CB -0.398 29.905 30.300 0.004 0.000 0.866 8 R HN 0.338 nan 8.270 nan 0.000 0.446 9 E N 0.373 120.570 120.200 -0.005 0.000 2.268 9 E HA -0.109 4.234 4.350 -0.011 0.000 0.195 9 E C 1.168 177.762 176.600 -0.010 0.000 0.995 9 E CA 0.688 57.068 56.400 -0.034 0.000 0.836 9 E CB 0.221 29.865 29.700 -0.094 0.000 0.763 9 E HN 0.097 nan 8.360 nan 0.000 0.491 10 K N -0.333 120.086 120.400 0.033 0.000 2.387 10 K HA 0.097 4.411 4.320 -0.011 0.000 0.198 10 K C 0.762 177.445 176.600 0.139 0.000 1.022 10 K CA 0.502 56.842 56.287 0.088 0.000 1.128 10 K CB 0.997 33.587 32.500 0.149 0.000 0.853 10 K HN 0.218 nan 8.250 nan 0.000 0.523 11 G N 1.141 110.014 108.800 0.120 0.000 2.221 11 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.265 11 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.265 11 G C 0.672 175.650 174.900 0.130 0.000 1.041 11 G CA 0.404 45.568 45.100 0.107 0.000 0.807 11 G HN 0.381 nan 8.290 nan 0.000 0.502 12 C N -0.237 119.175 119.300 0.187 0.000 2.974 12 C HA 0.524 4.978 4.460 -0.011 0.000 0.282 12 C C 1.021 176.082 174.990 0.118 0.000 1.292 12 C CA -0.033 59.076 59.018 0.151 0.000 1.710 12 C CB -0.457 27.403 27.740 0.200 0.000 2.036 12 C HN 0.429 nan 8.230 nan 0.000 0.629 13 V N 1.755 121.755 119.914 0.144 0.000 2.483 13 V HA 0.405 4.519 4.120 -0.011 0.000 0.297 13 V C 0.540 176.713 176.094 0.131 0.000 1.027 13 V CA -0.283 62.107 62.300 0.150 0.000 0.855 13 V CB 1.713 33.669 31.823 0.222 0.000 0.995 13 V HN 0.452 nan 8.190 nan 0.000 0.424 14 T N 1.227 115.845 114.554 0.107 0.000 2.754 14 T HA 0.338 4.681 4.350 -0.011 0.000 0.286 14 T C 0.244 175.005 174.700 0.103 0.000 0.997 14 T CA -0.591 61.563 62.100 0.091 0.000 0.982 14 T CB 0.737 69.648 68.868 0.071 0.000 1.027 14 T HN 0.811 nan 8.240 nan 0.000 0.529 15 E N 0.624 120.874 120.200 0.083 0.000 2.437 15 E HA 0.053 4.396 4.350 -0.011 0.000 0.263 15 E C -0.385 176.246 176.600 0.051 0.000 1.030 15 E CA -0.492 55.957 56.400 0.081 0.000 0.934 15 E CB 0.182 29.918 29.700 0.061 0.000 0.943 15 E HN 0.432 nan 8.360 nan 0.000 0.444 16 V N 3.349 123.290 119.914 0.046 0.000 2.599 16 V HA -0.018 4.095 4.120 -0.011 0.000 0.300 16 V C 0.790 176.856 176.094 -0.045 0.000 1.034 16 V CA 0.202 62.477 62.300 -0.040 0.000 1.115 16 V CB 0.388 32.193 31.823 -0.030 0.000 0.934 16 V HN 0.545 nan 8.190 nan 0.000 0.485 17 K N 3.537 123.822 120.400 -0.191 0.000 2.139 17 K HA 0.423 4.736 4.320 -0.011 0.000 0.243 17 K C -0.853 175.563 176.600 -0.306 0.000 0.983 17 K CA -0.717 55.392 56.287 -0.296 0.000 0.890 17 K CB 1.450 33.564 32.500 -0.644 0.000 1.090 17 K HN 0.605 nan 8.250 nan 0.000 0.445 18 Y N 2.136 122.234 120.300 -0.337 0.000 2.376 18 Y HA 0.071 4.614 4.550 -0.012 0.000 0.326 18 Y C 1.282 177.100 175.900 -0.136 0.000 0.970 18 Y CA -0.296 57.710 58.100 -0.156 0.000 1.248 18 Y CB 1.001 39.466 38.460 0.008 0.000 1.117 18 Y HN 0.601 nan 8.280 nan 0.000 0.476 19 Q N 4.377 123.886 119.800 -0.485 0.000 2.378 19 Q HA 0.244 4.577 4.340 -0.011 0.000 0.205 19 Q C 1.175 177.185 176.000 0.016 0.000 0.954 19 Q CA 0.712 56.457 55.803 -0.096 0.000 0.901 19 Q CB 0.145 28.921 28.738 0.063 0.000 0.981 19 Q HN 0.921 nan 8.270 nan 0.000 0.483 20 G N 1.887 110.317 108.800 -0.618 0.000 2.564 20 G HA2 -0.410 3.543 3.960 -0.011 0.000 0.273 20 G HA3 -0.410 3.543 3.960 -0.011 0.000 0.273 20 G C 0.348 175.152 174.900 -0.159 0.000 1.242 20 G CA 0.740 45.619 45.100 -0.369 0.000 0.951 20 G HN 0.829 nan 8.290 nan 0.000 0.564 21 S N -1.171 114.506 115.700 -0.037 0.000 2.768 21 S HA 0.419 4.882 4.470 -0.011 0.000 0.246 21 S C 0.459 175.067 174.600 0.013 0.000 1.006 21 S CA 0.652 58.834 58.200 -0.031 0.000 1.075 21 S CB -0.413 62.776 63.200 -0.018 0.000 0.786 21 S HN 1.750 nan 8.310 nan 0.000 0.468 22 c N 1.500 120.138 118.600 0.064 0.000 2.396 22 c HA 0.796 5.359 4.570 -0.011 0.000 0.321 22 c C 1.076 175.266 174.090 0.167 0.000 1.233 22 c CA -0.437 55.960 56.329 0.113 0.000 1.440 22 c CB 0.171 42.763 42.510 0.136 0.000 2.110 22 c HN 0.619 nan 8.230 nan 0.000 0.473 23 G N 4.261 113.156 108.800 0.159 0.000 3.197 23 G HA2 0.424 4.378 3.960 -0.011 0.000 0.257 23 G HA3 0.424 4.378 3.960 -0.011 0.000 0.257 23 G C 0.757 175.821 174.900 0.273 0.000 0.835 23 G CA 0.494 45.717 45.100 0.206 0.000 2.001 23 G HN 1.376 nan 8.290 nan 0.000 0.625 24 A N 0.049 122.971 122.820 0.171 0.000 2.460 24 A HA 0.212 4.525 4.320 -0.011 0.000 0.258 24 A C 2.207 179.617 177.584 -0.290 0.000 1.300 24 A CA 0.585 52.517 52.037 -0.175 0.000 0.913 24 A CB -0.724 18.206 19.000 -0.117 0.000 1.031 24 A HN 0.879 nan 8.150 nan 0.000 0.512 25 C N -1.083 118.228 119.300 0.019 0.000 2.413 25 C HA -0.176 4.278 4.460 -0.011 0.000 0.277 25 C C 2.520 177.408 174.990 -0.169 0.000 1.265 25 C CA 0.775 59.767 59.018 -0.043 0.000 1.752 25 C CB -1.989 25.644 27.740 -0.177 0.000 1.998 25 C HN 0.864 nan 8.230 nan 0.000 0.489 26 W N 2.659 123.856 121.300 -0.172 0.000 2.342 26 W HA -0.026 4.627 4.660 -0.012 0.000 0.297 26 W C 2.214 178.586 176.519 -0.244 0.000 1.213 26 W CA 1.483 58.695 57.345 -0.222 0.000 1.251 26 W CB -1.539 27.777 29.460 -0.241 0.000 1.136 26 W HN 0.474 nan 8.180 nan 0.000 0.526 27 A N 0.803 122.879 122.820 -1.240 0.000 1.897 27 A HA -0.045 4.268 4.320 -0.011 0.000 0.215 27 A C 1.873 179.003 177.584 -0.758 0.000 1.181 27 A CA 1.345 52.644 52.037 -1.231 0.000 0.620 27 A CB -1.340 16.640 19.000 -1.700 0.000 0.821 27 A HN 0.175 nan 8.150 nan 0.000 0.443 28 F N 0.308 119.951 119.950 -0.512 0.000 2.134 28 F HA -0.134 4.386 4.527 -0.011 0.000 0.299 28 F C 2.970 178.620 175.800 -0.250 0.000 1.097 28 F CA 1.431 59.217 58.000 -0.358 0.000 1.264 28 F CB -0.678 38.108 39.000 -0.358 0.000 1.001 28 F HN 0.269 nan 8.300 nan 0.000 0.479 29 S N -0.026 115.625 115.700 -0.080 0.000 2.359 29 S HA -0.224 4.239 4.470 -0.011 0.000 0.224 29 S C 2.327 176.917 174.600 -0.018 0.000 1.035 29 S CA 1.365 59.527 58.200 -0.063 0.000 1.018 29 S CB -0.621 62.522 63.200 -0.095 0.000 0.876 29 S HN 0.299 nan 8.310 nan 0.000 0.448 30 A N 1.290 124.047 122.820 -0.106 0.000 1.873 30 A HA -0.012 4.301 4.320 -0.011 0.000 0.215 30 A C 2.500 180.164 177.584 0.133 0.000 1.186 30 A CA 2.042 54.044 52.037 -0.058 0.000 0.616 30 A CB -1.299 17.459 19.000 -0.404 0.000 0.823 30 A HN 1.022 nan 8.150 nan 0.000 0.442 31 V N -1.665 118.236 119.914 -0.022 0.000 2.427 31 V HA -0.022 4.091 4.120 -0.011 0.000 0.248 31 V C 2.345 178.468 176.094 0.049 0.000 1.051 31 V CA 1.990 64.295 62.300 0.008 0.000 1.048 31 V CB -1.798 29.977 31.823 -0.079 0.000 0.666 31 V HN 0.410 nan 8.190 nan 0.000 0.456 32 G N 0.220 109.049 108.800 0.048 0.000 2.440 32 G HA2 -0.182 3.771 3.960 -0.011 0.000 0.218 32 G HA3 -0.182 3.771 3.960 -0.011 0.000 0.218 32 G C 1.749 176.678 174.900 0.049 0.000 1.154 32 G CA 1.407 46.537 45.100 0.051 0.000 0.767 32 G HN 0.905 nan 8.290 nan 0.000 0.552 33 A N 0.212 123.086 122.820 0.089 0.000 1.902 33 A HA 0.071 4.384 4.320 -0.011 0.000 0.217 33 A C 2.348 179.936 177.584 0.006 0.000 1.181 33 A CA 1.654 53.728 52.037 0.063 0.000 0.623 33 A CB -0.410 18.691 19.000 0.168 0.000 0.818 33 A HN 0.402 nan 8.150 nan 0.000 0.443 34 L N 0.069 121.325 121.223 0.055 0.000 2.109 34 L HA -0.081 4.252 4.340 -0.011 0.000 0.207 34 L C 2.134 179.002 176.870 -0.002 0.000 1.086 34 L CA 2.097 56.944 54.840 0.011 0.000 0.760 34 L CB -0.655 41.441 42.059 0.063 0.000 0.910 34 L HN 0.515 nan 8.230 nan 0.000 0.437 35 E N -0.488 119.720 120.200 0.013 0.000 2.097 35 E HA -0.267 4.076 4.350 -0.011 0.000 0.196 35 E C 2.184 178.775 176.600 -0.016 0.000 1.000 35 E CA 1.346 57.752 56.400 0.011 0.000 0.804 35 E CB -0.326 29.391 29.700 0.029 0.000 0.740 35 E HN 0.641 nan 8.360 nan 0.000 0.454 36 A N 1.058 123.843 122.820 -0.058 0.000 1.898 36 A HA -0.213 4.100 4.320 -0.011 0.000 0.216 36 A C 2.116 179.615 177.584 -0.143 0.000 1.181 36 A CA 1.149 53.108 52.037 -0.130 0.000 0.620 36 A CB -0.272 18.563 19.000 -0.275 0.000 0.819 36 A HN 0.097 nan 8.150 nan 0.000 0.442 37 Q N -0.801 118.922 119.800 -0.127 0.000 2.084 37 Q HA -0.153 4.180 4.340 -0.011 0.000 0.202 37 Q C 2.106 178.075 176.000 -0.051 0.000 0.978 37 Q CA 1.398 57.141 55.803 -0.101 0.000 0.844 37 Q CB -0.743 27.946 28.738 -0.082 0.000 0.898 37 Q HN 0.589 nan 8.270 nan 0.000 0.426 38 L N 1.409 122.614 121.223 -0.029 0.000 2.042 38 L HA -0.209 4.125 4.340 -0.011 0.000 0.210 38 L C 2.283 179.155 176.870 0.004 0.000 1.076 38 L CA 1.963 56.801 54.840 -0.003 0.000 0.749 38 L CB -0.512 41.554 42.059 0.011 0.000 0.893 38 L HN 0.029 nan 8.230 nan 0.000 0.432 39 K N -0.266 120.134 120.400 0.002 0.000 2.026 39 K HA -0.132 4.181 4.320 -0.011 0.000 0.208 39 K C 1.984 178.597 176.600 0.022 0.000 1.048 39 K CA 1.876 58.175 56.287 0.019 0.000 0.929 39 K CB -0.633 31.886 32.500 0.031 0.000 0.713 39 K HN 0.436 nan 8.250 nan 0.000 0.439 40 L N 0.583 121.806 121.223 0.000 0.000 2.079 40 L HA -0.166 4.167 4.340 -0.011 0.000 0.210 40 L C 2.699 179.579 176.870 0.016 0.000 1.081 40 L CA 1.695 56.542 54.840 0.013 0.000 0.752 40 L CB -0.439 41.605 42.059 -0.025 0.000 0.896 40 L HN 0.274 nan 8.230 nan 0.000 0.433 41 K N -0.304 120.099 120.400 0.006 0.000 2.098 41 K HA -0.109 4.204 4.320 -0.011 0.000 0.203 41 K C 1.900 178.510 176.600 0.018 0.000 1.051 41 K CA 1.727 58.020 56.287 0.011 0.000 0.957 41 K CB 0.163 32.667 32.500 0.005 0.000 0.738 41 K HN 0.387 nan 8.250 nan 0.000 0.447 42 T N -4.539 110.027 114.554 0.020 0.000 2.985 42 T HA 0.246 4.589 4.350 -0.011 0.000 0.254 42 T C 1.233 175.949 174.700 0.027 0.000 1.021 42 T CA 0.522 62.636 62.100 0.023 0.000 0.957 42 T CB 0.775 69.657 68.868 0.024 0.000 1.047 42 T HN 0.336 nan 8.240 nan 0.000 0.511 43 G N 1.668 110.486 108.800 0.030 0.000 2.179 43 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.260 43 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.260 43 G C -0.113 174.808 174.900 0.036 0.000 0.977 43 G CA 0.253 45.373 45.100 0.035 0.000 0.641 43 G HN 0.678 nan 8.290 nan 0.000 0.533 44 K N -0.239 120.181 120.400 0.034 0.000 2.274 44 K HA 0.630 4.943 4.320 -0.011 0.000 0.262 44 K C -0.780 175.843 176.600 0.038 0.000 0.961 44 K CA -1.023 55.285 56.287 0.035 0.000 0.833 44 K CB 2.356 34.876 32.500 0.034 0.000 1.102 44 K HN 0.084 nan 8.250 nan 0.000 0.436 45 L N 4.127 125.375 121.223 0.042 0.000 2.260 45 L HA 0.323 4.656 4.340 -0.011 0.000 0.289 45 L C -1.222 175.674 176.870 0.044 0.000 1.057 45 L CA -0.264 54.603 54.840 0.045 0.000 0.811 45 L CB 1.144 43.234 42.059 0.052 0.000 1.184 45 L HN 0.338 nan 8.230 nan 0.000 0.429 46 V N 3.894 123.834 119.914 0.044 0.000 2.623 46 V HA 0.416 4.529 4.120 -0.011 0.000 0.304 46 V C 0.083 176.205 176.094 0.048 0.000 1.054 46 V CA -0.722 61.606 62.300 0.046 0.000 0.882 46 V CB 1.901 33.752 31.823 0.046 0.000 1.002 46 V HN 0.774 nan 8.190 nan 0.000 0.424 47 S N 5.183 120.914 115.700 0.051 0.000 2.531 47 S HA 0.533 4.996 4.470 -0.011 0.000 0.279 47 S C -0.136 174.493 174.600 0.048 0.000 1.305 47 S CA -0.223 58.009 58.200 0.053 0.000 1.058 47 S CB 0.227 63.464 63.200 0.062 0.000 0.899 47 S HN 0.463 nan 8.310 nan 0.000 0.493 48 L N 1.875 123.120 121.223 0.036 0.000 2.358 48 L HA 0.461 4.794 4.340 -0.011 0.000 0.268 48 L C 0.708 177.566 176.870 -0.021 0.000 1.032 48 L CA -0.674 54.180 54.840 0.023 0.000 0.805 48 L CB 1.321 43.394 42.059 0.024 0.000 1.253 48 L HN 0.496 nan 8.230 nan 0.000 0.452 49 S N 0.582 116.259 115.700 -0.038 0.000 2.416 49 S HA 0.260 4.724 4.470 -0.011 0.000 0.302 49 S C 0.983 175.417 174.600 -0.277 0.000 1.120 49 S CA -0.147 57.978 58.200 -0.125 0.000 1.067 49 S CB 0.721 63.838 63.200 -0.138 0.000 1.057 49 S HN 0.678 nan 8.310 nan 0.000 0.518 50 A N 4.489 127.077 122.820 -0.386 0.000 1.933 50 A HA -0.126 4.188 4.320 -0.011 0.000 0.218 50 A C 2.073 179.328 177.584 -0.548 0.000 1.175 50 A CA 1.730 53.350 52.037 -0.694 0.000 0.628 50 A CB -0.721 17.399 19.000 -1.466 0.000 0.814 50 A HN 0.757 nan 8.150 nan 0.000 0.444 51 Q N 0.451 120.050 119.800 -0.334 0.000 2.124 51 Q HA -0.194 4.139 4.340 -0.011 0.000 0.202 51 Q C 1.977 177.605 176.000 -0.619 0.000 0.977 51 Q CA 1.949 57.565 55.803 -0.311 0.000 0.850 51 Q CB -0.426 28.215 28.738 -0.161 0.000 0.901 51 Q HN 0.686 nan 8.270 nan 0.000 0.429 52 N N -0.252 117.886 118.700 -0.937 0.000 2.104 52 N HA -0.161 4.572 4.740 -0.011 0.000 0.190 52 N C 1.538 176.808 175.510 -0.401 0.000 1.024 52 N CA 1.495 54.065 53.050 -0.800 0.000 0.853 52 N CB -0.235 37.984 38.487 -0.445 0.000 1.008 52 N HN 0.386 nan 8.380 nan 0.000 0.424 53 L N -0.317 120.662 121.223 -0.408 0.000 2.027 53 L HA -0.096 4.237 4.340 -0.011 0.000 0.206 53 L C 2.425 179.127 176.870 -0.281 0.000 1.074 53 L CA 0.664 55.259 54.840 -0.409 0.000 0.745 53 L CB -0.551 41.224 42.059 -0.474 0.000 0.898 53 L HN -0.020 nan 8.230 nan 0.000 0.433 54 V N 0.185 119.906 119.914 -0.322 0.000 2.282 54 V HA -0.326 3.787 4.120 -0.011 0.000 0.249 54 V C 2.006 178.095 176.094 -0.008 0.000 1.057 54 V CA 2.124 64.375 62.300 -0.081 0.000 1.032 54 V CB -0.491 31.262 31.823 -0.117 0.000 0.645 54 V HN 0.470 nan 8.190 nan 0.000 0.447 55 D N -1.487 118.870 120.400 -0.071 0.000 2.249 55 D HA -0.038 4.595 4.640 -0.011 0.000 0.205 55 D C 1.835 178.128 176.300 -0.011 0.000 0.962 55 D CA 1.301 55.308 54.000 0.012 0.000 0.860 55 D CB -0.010 40.864 40.800 0.122 0.000 0.955 55 D HN 0.514 nan 8.370 nan 0.000 0.505 56 c N -0.744 117.768 118.600 -0.147 0.000 2.964 56 c HA 0.215 4.778 4.570 -0.011 0.000 0.358 56 c C 1.391 175.168 174.090 -0.521 0.000 1.289 56 c CA -0.524 55.663 56.329 -0.237 0.000 1.856 56 c CB -0.010 42.380 42.510 -0.200 0.000 2.488 56 c HN 0.109 nan 8.230 nan 0.000 0.604 57 S N 2.092 117.365 115.700 -0.711 0.000 3.729 57 S HA 0.339 4.802 4.470 -0.011 0.000 0.235 57 S C 0.705 175.264 174.600 -0.068 0.000 1.367 57 S CA 0.142 57.991 58.200 -0.584 0.000 0.907 57 S CB -0.492 62.340 63.200 -0.613 0.000 1.471 57 S HN 0.716 nan 8.310 nan 0.000 0.476 58 T N 1.860 116.460 114.554 0.076 0.000 2.292 58 T HA 0.410 4.753 4.350 -0.011 0.000 0.205 58 T C 1.100 175.839 174.700 0.065 0.000 0.863 58 T CA -0.297 61.834 62.100 0.051 0.000 1.243 58 T CB -0.431 68.458 68.868 0.036 0.000 3.036 58 T HN 0.282 nan 8.240 nan 0.000 0.446 59 E N 0.920 121.137 120.200 0.028 0.000 2.110 59 E HA -0.052 4.291 4.350 -0.011 0.000 0.193 59 E C 2.085 178.658 176.600 -0.044 0.000 0.988 59 E CA 1.120 57.514 56.400 -0.011 0.000 0.804 59 E CB -0.276 29.414 29.700 -0.017 0.000 0.745 59 E HN 0.654 nan 8.360 nan 0.000 0.458 60 K N -0.240 120.120 120.400 -0.067 0.000 2.211 60 K HA -0.175 4.139 4.320 -0.011 0.000 0.204 60 K C 0.654 176.963 176.600 -0.485 0.000 1.047 60 K CA 1.205 57.330 56.287 -0.271 0.000 0.935 60 K CB -0.032 32.261 32.500 -0.345 0.000 0.728 60 K HN 0.237 nan 8.250 nan 0.000 0.452 61 Y N -0.624 119.659 120.300 -0.029 0.000 2.507 61 Y HA 0.258 4.801 4.550 -0.011 0.000 0.254 61 Y C 1.182 177.048 175.900 -0.057 0.000 1.171 61 Y CA 0.164 58.239 58.100 -0.042 0.000 1.238 61 Y CB 1.054 39.498 38.460 -0.027 0.000 1.148 61 Y HN 0.257 nan 8.280 nan 0.000 0.525 62 G N 0.654 109.465 108.800 0.018 0.000 2.168 62 G HA2 -0.299 3.654 3.960 -0.011 0.000 0.257 62 G HA3 -0.299 3.654 3.960 -0.011 0.000 0.257 62 G C -0.073 174.839 174.900 0.019 0.000 0.997 62 G CA 0.120 45.249 45.100 0.049 0.000 0.708 62 G HN 0.303 nan 8.290 nan 0.000 0.520 63 N N -0.184 118.456 118.700 -0.100 0.000 2.472 63 N HA 0.606 5.339 4.740 -0.011 0.000 0.289 63 N C 0.639 175.995 175.510 -0.258 0.000 1.156 63 N CA -0.382 52.444 53.050 -0.375 0.000 0.940 63 N CB 1.142 39.263 38.487 -0.610 0.000 1.200 63 N HN 0.283 nan 8.380 nan 0.000 0.511 64 K N 0.259 120.470 120.400 -0.316 0.000 2.826 64 K HA 0.265 4.578 4.320 -0.011 0.000 0.206 64 K C 0.732 177.319 176.600 -0.021 0.000 1.116 64 K CA -0.304 55.900 56.287 -0.139 0.000 1.045 64 K CB 0.653 33.064 32.500 -0.149 0.000 0.758 64 K HN 0.800 nan 8.250 nan 0.000 0.465 65 G N 1.318 110.181 108.800 0.105 0.000 2.629 65 G HA2 -0.408 3.545 3.960 -0.011 0.000 0.313 65 G HA3 -0.408 3.545 3.960 -0.011 0.000 0.313 65 G C 1.072 176.168 174.900 0.326 0.000 1.217 65 G CA 0.528 45.798 45.100 0.284 0.000 0.994 65 G HN 0.357 nan 8.290 nan 0.000 0.549 66 c N 1.639 120.342 118.600 0.172 0.000 2.466 66 c HA 0.141 4.705 4.570 -0.011 0.000 0.283 66 c C 1.982 176.146 174.090 0.123 0.000 1.472 66 c CA 0.997 57.415 56.329 0.149 0.000 1.765 66 c CB -1.310 41.246 42.510 0.078 0.000 1.724 66 c HN 0.550 nan 8.230 nan 0.000 0.560 67 N N 0.561 119.309 118.700 0.080 0.000 2.279 67 N HA 0.289 5.022 4.740 -0.011 0.000 0.226 67 N C 0.593 176.073 175.510 -0.049 0.000 1.126 67 N CA 0.750 53.810 53.050 0.016 0.000 0.846 67 N CB 0.655 39.131 38.487 -0.018 0.000 1.050 67 N HN 0.619 nan 8.380 nan 0.000 0.502 68 G N -0.990 107.801 108.800 -0.015 0.000 2.515 68 G HA2 0.270 4.223 3.960 -0.011 0.000 0.686 68 G HA3 0.270 4.223 3.960 -0.011 0.000 0.686 68 G C -0.517 173.821 174.900 -0.937 0.000 1.274 68 G CA -0.619 44.324 45.100 -0.261 0.000 0.874 68 G HN 0.452 nan 8.290 nan 0.000 0.631 69 G N -1.419 106.478 108.800 -1.506 0.000 2.489 69 G HA2 0.745 4.699 3.960 -0.011 0.000 0.305 69 G HA3 0.745 4.699 3.960 -0.011 0.000 0.305 69 G C -1.680 172.464 174.900 -1.260 0.000 1.311 69 G CA -0.568 43.373 45.100 -1.931 0.000 0.813 69 G HN 1.095 nan 8.290 nan 0.000 0.480 70 F N 0.174 119.720 119.950 -0.674 0.000 2.495 70 F HA 0.530 5.050 4.527 -0.012 0.000 0.327 70 F C 1.469 177.142 175.800 -0.211 0.000 1.103 70 F CA -0.795 57.010 58.000 -0.326 0.000 0.949 70 F CB 2.363 41.185 39.000 -0.296 0.000 1.142 70 F HN 0.311 nan 8.300 nan 0.000 0.457 71 M N 0.562 120.141 119.600 -0.034 0.000 2.117 71 M HA -0.135 4.338 4.480 -0.011 0.000 0.262 71 M C 2.268 178.119 176.300 -0.749 0.000 1.065 71 M CA 2.129 57.209 55.300 -0.366 0.000 1.114 71 M CB -0.645 31.770 32.600 -0.309 0.000 1.361 71 M HN 0.806 nan 8.290 nan 0.000 0.408 72 T N -2.631 111.676 114.554 -0.412 0.000 2.746 72 T HA -0.152 4.192 4.350 -0.011 0.000 0.267 72 T C 1.889 176.242 174.700 -0.578 0.000 1.039 72 T CA 1.868 63.624 62.100 -0.573 0.000 1.142 72 T CB -1.346 67.335 68.868 -0.310 0.000 0.866 72 T HN 0.551 nan 8.240 nan 0.000 0.444 73 T N 0.297 114.692 114.554 -0.265 0.000 2.951 73 T HA 0.277 4.621 4.350 -0.011 0.000 0.268 73 T C 2.301 176.945 174.700 -0.092 0.000 1.073 73 T CA 0.905 62.962 62.100 -0.072 0.000 1.134 73 T CB -0.741 68.156 68.868 0.048 0.000 0.884 73 T HN 0.505 nan 8.240 nan 0.000 0.479 74 A N 1.299 124.019 122.820 -0.166 0.000 1.883 74 A HA 0.098 4.412 4.320 -0.011 0.000 0.217 74 A C 1.990 179.504 177.584 -0.117 0.000 1.186 74 A CA 1.416 53.374 52.037 -0.130 0.000 0.624 74 A CB -1.117 17.828 19.000 -0.091 0.000 0.822 74 A HN 0.484 nan 8.150 nan 0.000 0.444 75 F N -0.215 119.647 119.950 -0.146 0.000 2.095 75 F HA -0.180 4.340 4.527 -0.012 0.000 0.298 75 F C 2.560 178.311 175.800 -0.082 0.000 1.104 75 F CA 1.609 59.518 58.000 -0.151 0.000 1.232 75 F CB -1.192 37.636 39.000 -0.286 0.000 0.987 75 F HN 0.293 nan 8.300 nan 0.000 0.475 76 Q N -0.428 119.425 119.800 0.089 0.000 2.124 76 Q HA -0.249 4.084 4.340 -0.011 0.000 0.202 76 Q C 2.146 178.201 176.000 0.092 0.000 0.977 76 Q CA 1.658 57.587 55.803 0.210 0.000 0.850 76 Q CB -0.926 28.008 28.738 0.325 0.000 0.901 76 Q HN 0.533 nan 8.270 nan 0.000 0.429 77 Y N 0.142 120.239 120.300 -0.339 0.000 2.114 77 Y HA -0.237 4.306 4.550 -0.012 0.000 0.282 77 Y C 1.654 177.399 175.900 -0.259 0.000 1.165 77 Y CA 2.060 59.759 58.100 -0.667 0.000 1.148 77 Y CB -0.285 37.511 38.460 -1.107 0.000 0.972 77 Y HN 0.183 nan 8.280 nan 0.000 0.504 78 I N -0.121 120.264 120.570 -0.307 0.000 2.286 78 I HA -0.314 3.849 4.170 -0.011 0.000 0.248 78 I C 2.331 178.296 176.117 -0.253 0.000 1.115 78 I CA 1.502 62.603 61.300 -0.332 0.000 1.392 78 I CB -0.435 37.545 38.000 -0.034 0.000 1.065 78 I HN 0.271 nan 8.210 nan 0.000 0.418 79 I N 0.740 121.249 120.570 -0.102 0.000 2.142 79 I HA -0.307 3.857 4.170 -0.011 0.000 0.240 79 I C 2.148 178.211 176.117 -0.090 0.000 1.078 79 I CA 1.510 62.783 61.300 -0.045 0.000 1.343 79 I CB -0.534 37.498 38.000 0.054 0.000 1.046 79 I HN 0.210 nan 8.210 nan 0.000 0.405 80 D N 0.550 120.899 120.400 -0.084 0.000 2.144 80 D HA -0.205 4.429 4.640 -0.011 0.000 0.199 80 D C 1.846 178.050 176.300 -0.160 0.000 0.984 80 D CA 1.350 55.319 54.000 -0.052 0.000 0.834 80 D CB -0.526 40.330 40.800 0.093 0.000 0.955 80 D HN 0.253 nan 8.370 nan 0.000 0.465 81 N N 0.437 118.898 118.700 -0.399 0.000 2.494 81 N HA -0.087 4.646 4.740 -0.011 0.000 0.182 81 N C -0.117 175.185 175.510 -0.346 0.000 1.076 81 N CA 0.318 53.060 53.050 -0.514 0.000 0.908 81 N CB 0.084 37.889 38.487 -1.137 0.000 0.967 81 N HN -0.027 nan 8.380 nan 0.000 0.449 82 K N -1.986 118.274 120.400 -0.234 0.000 3.209 82 K HA -0.154 4.160 4.320 -0.011 0.000 0.289 82 K C 0.027 176.583 176.600 -0.073 0.000 1.191 82 K CA 0.532 56.753 56.287 -0.111 0.000 0.851 82 K CB -1.809 30.666 32.500 -0.043 0.000 1.242 82 K HN 0.449 nan 8.250 nan 0.000 0.480 83 G N -0.020 108.679 108.800 -0.167 0.000 2.316 83 G HA2 0.494 4.447 3.960 -0.011 0.000 0.296 83 G HA3 0.494 4.447 3.960 -0.011 0.000 0.296 83 G C -1.945 172.915 174.900 -0.067 0.000 1.399 83 G CA -0.582 44.507 45.100 -0.019 0.000 0.833 83 G HN 0.129 nan 8.290 nan 0.000 0.565 84 I N 0.082 120.747 120.570 0.157 0.000 2.722 84 I HA 0.454 4.617 4.170 -0.011 0.000 0.295 84 I C -1.221 175.091 176.117 0.325 0.000 1.161 84 I CA -0.958 60.486 61.300 0.241 0.000 1.032 84 I CB 2.130 40.202 38.000 0.120 0.000 1.244 84 I HN 0.470 nan 8.210 nan 0.000 0.421 85 D N 4.242 124.878 120.400 0.393 0.000 2.329 85 D HA 0.230 4.864 4.640 -0.011 0.000 0.246 85 D C -0.049 176.362 176.300 0.185 0.000 1.111 85 D CA 0.095 54.278 54.000 0.304 0.000 0.941 85 D CB 1.522 42.558 40.800 0.393 0.000 1.169 85 D HN 0.567 nan 8.370 nan 0.000 0.441 86 S N -0.137 115.653 115.700 0.151 0.000 2.579 86 S HA -0.028 4.435 4.470 -0.011 0.000 0.275 86 S C 0.930 175.580 174.600 0.083 0.000 1.345 86 S CA -0.455 57.802 58.200 0.095 0.000 1.031 86 S CB 1.226 64.469 63.200 0.073 0.000 0.892 86 S HN 0.421 nan 8.310 nan 0.000 0.529 87 D N 2.150 122.587 120.400 0.061 0.000 2.123 87 D HA -0.106 4.527 4.640 -0.011 0.000 0.196 87 D C 2.052 178.392 176.300 0.067 0.000 0.992 87 D CA 1.784 55.824 54.000 0.067 0.000 0.833 87 D CB -0.507 40.334 40.800 0.068 0.000 0.954 87 D HN 0.727 nan 8.370 nan 0.000 0.455 88 A N -0.064 122.779 122.820 0.038 0.000 1.933 88 A HA -0.160 4.153 4.320 -0.011 0.000 0.218 88 A C 2.318 179.869 177.584 -0.055 0.000 1.175 88 A CA 2.363 54.404 52.037 0.005 0.000 0.628 88 A CB -0.854 18.145 19.000 -0.001 0.000 0.814 88 A HN 0.397 nan 8.150 nan 0.000 0.444 89 S N -3.292 112.348 115.700 -0.100 0.000 2.461 89 S HA 0.029 4.492 4.470 -0.011 0.000 0.228 89 S C 0.475 174.966 174.600 -0.181 0.000 1.005 89 S CA 0.769 58.769 58.200 -0.334 0.000 0.942 89 S CB -0.172 62.736 63.200 -0.487 0.000 0.776 89 S HN 0.546 nan 8.310 nan 0.000 0.514 90 Y N 2.951 123.181 120.300 -0.115 0.000 2.513 90 Y HA 0.495 5.038 4.550 -0.011 0.000 0.341 90 Y C -3.044 172.860 175.900 0.006 0.000 1.075 90 Y CA -3.548 54.529 58.100 -0.038 0.000 1.190 90 Y CB 0.907 39.379 38.460 0.020 0.000 1.111 90 Y HN 0.111 nan 8.280 nan 0.000 0.644 91 P HA 0.068 nan 4.420 nan 0.000 0.274 91 P C -0.902 176.527 177.300 0.215 0.000 1.237 91 P CA -0.031 63.181 63.100 0.187 0.000 0.793 91 P CB 1.240 33.011 31.700 0.118 0.000 0.977 92 Y N 2.000 122.350 120.300 0.083 0.000 2.336 92 Y HA 0.166 4.710 4.550 -0.011 0.000 0.335 92 Y C 1.140 177.097 175.900 0.095 0.000 1.046 92 Y CA 0.323 58.466 58.100 0.071 0.000 1.198 92 Y CB 0.769 39.312 38.460 0.138 0.000 1.182 92 Y HN 0.192 nan 8.280 nan 0.000 0.502 93 K N 4.656 124.752 120.400 -0.507 0.000 2.402 93 K HA 0.319 4.632 4.320 -0.011 0.000 0.204 93 K C 0.503 176.803 176.600 -0.499 0.000 1.056 93 K CA 0.436 56.513 56.287 -0.352 0.000 1.069 93 K CB 0.468 32.874 32.500 -0.155 0.000 0.888 93 K HN 0.801 nan 8.250 nan 0.000 0.546 94 A N 1.627 123.795 122.820 -1.088 0.000 2.822 94 A HA -0.228 4.085 4.320 -0.011 0.000 0.287 94 A C 0.051 177.498 177.584 -0.228 0.000 1.479 94 A CA 1.319 53.010 52.037 -0.577 0.000 0.779 94 A CB -1.974 16.915 19.000 -0.184 0.000 1.022 94 A HN 0.368 nan 8.150 nan 0.000 0.532 95 M N -0.509 118.959 119.600 -0.220 0.000 2.520 95 M HA 0.324 4.797 4.480 -0.011 0.000 0.280 95 M C -1.337 174.926 176.300 -0.063 0.000 1.232 95 M CA -0.805 54.438 55.300 -0.095 0.000 0.892 95 M CB 1.703 34.258 32.600 -0.074 0.000 1.728 95 M HN 0.257 nan 8.290 nan 0.000 0.475 96 D N 3.051 123.441 120.400 -0.017 0.000 2.348 96 D HA 0.265 4.899 4.640 -0.011 0.000 0.253 96 D C -0.644 175.663 176.300 0.012 0.000 1.161 96 D CA 0.429 54.433 54.000 0.007 0.000 0.876 96 D CB 0.944 41.755 40.800 0.018 0.000 1.160 96 D HN 0.455 nan 8.370 nan 0.000 0.459 97 Q N 1.115 120.934 119.800 0.031 0.000 2.528 97 Q HA 0.380 4.713 4.340 -0.011 0.000 0.289 97 Q C -0.340 175.700 176.000 0.067 0.000 1.091 97 Q CA -1.025 54.806 55.803 0.048 0.000 0.797 97 Q CB 2.213 30.993 28.738 0.071 0.000 1.466 97 Q HN 0.118 nan 8.270 nan 0.000 0.436 98 K N 0.309 120.747 120.400 0.063 0.000 2.414 98 K HA 0.084 4.397 4.320 -0.011 0.000 0.272 98 K C -0.223 176.449 176.600 0.120 0.000 0.993 98 K CA -0.259 56.071 56.287 0.072 0.000 0.964 98 K CB 0.524 33.054 32.500 0.051 0.000 0.925 98 K HN 0.496 nan 8.250 nan 0.000 0.487 99 c N 3.103 121.783 118.600 0.133 0.000 2.651 99 c HA 0.021 4.585 4.570 -0.011 0.000 0.410 99 c C 0.595 174.800 174.090 0.192 0.000 1.372 99 c CA 0.084 56.537 56.329 0.206 0.000 1.707 99 c CB -1.013 41.608 42.510 0.186 0.000 2.501 99 c HN 0.739 nan 8.230 nan 0.000 0.598 100 Q N 3.631 123.566 119.800 0.225 0.000 2.135 100 Q HA 0.133 4.467 4.340 -0.011 0.000 0.231 100 Q C -0.582 175.433 176.000 0.025 0.000 0.817 100 Q CA -0.332 55.454 55.803 -0.029 0.000 1.073 100 Q CB 0.378 28.904 28.738 -0.354 0.000 1.176 100 Q HN 0.888 nan 8.270 nan 0.000 0.478 101 Y N 1.996 122.452 120.300 0.259 0.000 2.712 101 Y HA -0.005 4.538 4.550 -0.011 0.000 0.333 101 Y C -0.328 175.667 175.900 0.158 0.000 1.225 101 Y CA 0.532 58.816 58.100 0.307 0.000 1.499 101 Y CB 0.476 39.125 38.460 0.314 0.000 1.288 101 Y HN 0.012 nan 8.280 nan 0.000 0.575 102 D N 3.255 123.186 120.400 -0.780 0.000 2.936 102 D HA 0.120 4.753 4.640 -0.011 0.000 0.238 102 D C 0.425 176.181 176.300 -0.905 0.000 1.248 102 D CA 0.105 53.712 54.000 -0.655 0.000 0.903 102 D CB 1.849 42.442 40.800 -0.345 0.000 1.544 102 D HN 0.619 nan 8.370 nan 0.000 0.543 103 S N 3.394 118.732 115.700 -0.603 0.000 2.442 103 S HA -0.230 4.233 4.470 -0.011 0.000 0.236 103 S C 1.584 176.059 174.600 -0.208 0.000 1.007 103 S CA 1.076 59.121 58.200 -0.259 0.000 0.965 103 S CB -0.295 62.903 63.200 -0.004 0.000 0.773 103 S HN 0.652 nan 8.310 nan 0.000 0.504 104 K N -0.136 120.061 120.400 -0.337 0.000 2.362 104 K HA -0.073 4.240 4.320 -0.011 0.000 0.200 104 K C 0.543 176.969 176.600 -0.290 0.000 1.046 104 K CA 0.975 57.051 56.287 -0.352 0.000 0.952 104 K CB -0.383 31.817 32.500 -0.500 0.000 0.753 104 K HN 0.481 nan 8.250 nan 0.000 0.466 105 Y N 1.518 121.756 120.300 -0.103 0.000 2.555 105 Y HA 0.277 4.820 4.550 -0.011 0.000 0.259 105 Y C 0.244 176.143 175.900 -0.001 0.000 1.179 105 Y CA -1.268 56.803 58.100 -0.048 0.000 1.230 105 Y CB -0.020 38.410 38.460 -0.050 0.000 1.146 105 Y HN -0.013 nan 8.280 nan 0.000 0.526 106 R N 1.273 121.841 120.500 0.113 0.000 2.502 106 R HA 0.226 4.560 4.340 -0.011 0.000 0.292 106 R C 0.649 177.031 176.300 0.136 0.000 0.998 106 R CA 0.837 57.033 56.100 0.160 0.000 1.056 106 R CB 0.565 30.959 30.300 0.156 0.000 0.939 106 R HN 0.309 nan 8.270 nan 0.000 0.411 107 A N 3.357 126.260 122.820 0.138 0.000 2.456 107 A HA 0.430 4.744 4.320 -0.011 0.000 0.237 107 A C -0.165 177.467 177.584 0.080 0.000 1.217 107 A CA 0.559 52.656 52.037 0.100 0.000 0.962 107 A CB 0.646 19.702 19.000 0.094 0.000 1.079 107 A HN 0.772 nan 8.150 nan 0.000 0.536 108 A N -0.985 121.887 122.820 0.087 0.000 2.610 108 A HA 0.717 5.030 4.320 -0.011 0.000 0.291 108 A C -0.286 177.332 177.584 0.056 0.000 1.086 108 A CA 0.195 52.268 52.037 0.061 0.000 0.677 108 A CB 0.426 19.456 19.000 0.050 0.000 1.278 108 A HN 0.775 nan 8.150 nan 0.000 0.414 109 T N -2.635 111.937 114.554 0.032 0.000 2.888 109 T HA 0.723 5.066 4.350 -0.011 0.000 0.288 109 T C -0.618 174.083 174.700 0.001 0.000 1.063 109 T CA -0.604 61.504 62.100 0.012 0.000 1.010 109 T CB 1.255 70.128 68.868 0.009 0.000 1.214 109 T HN 1.937 nan 8.240 nan 0.000 0.533 110 C N 1.315 120.610 119.300 -0.009 0.000 2.608 110 C HA 0.735 5.188 4.460 -0.011 0.000 0.325 110 C C 1.360 176.347 174.990 -0.006 0.000 1.147 110 C CA 0.199 59.211 59.018 -0.010 0.000 1.359 110 C CB 0.868 28.616 27.740 0.012 0.000 1.912 110 C HN 1.139 nan 8.230 nan 0.000 0.466 111 S N 2.972 118.665 115.700 -0.012 0.000 2.497 111 S HA 0.285 4.748 4.470 -0.011 0.000 0.218 111 S C 0.109 174.700 174.600 -0.014 0.000 1.023 111 S CA 0.002 58.195 58.200 -0.012 0.000 0.913 111 S CB -0.083 63.107 63.200 -0.017 0.000 0.800 111 S HN 0.973 nan 8.310 nan 0.000 0.505 112 K N -0.595 119.793 120.400 -0.019 0.000 2.685 112 K HA 0.474 4.787 4.320 -0.011 0.000 0.290 112 K C -1.887 174.682 176.600 -0.052 0.000 1.018 112 K CA -1.116 55.136 56.287 -0.059 0.000 0.860 112 K CB 0.573 33.002 32.500 -0.118 0.000 1.498 112 K HN 0.249 nan 8.250 nan 0.000 0.390 113 Y N -2.040 118.157 120.300 -0.172 0.000 2.615 113 Y HA 0.751 5.294 4.550 -0.012 0.000 0.341 113 Y C -1.449 174.276 175.900 -0.291 0.000 1.089 113 Y CA -0.932 56.989 58.100 -0.299 0.000 1.049 113 Y CB 2.305 40.655 38.460 -0.184 0.000 1.296 113 Y HN 0.570 nan 8.280 nan 0.000 0.470 114 T N 2.150 116.482 114.554 -0.369 0.000 2.879 114 T HA 0.270 4.613 4.350 -0.011 0.000 0.290 114 T C -1.284 173.339 174.700 -0.129 0.000 0.993 114 T CA -0.758 61.106 62.100 -0.394 0.000 0.975 114 T CB 1.453 69.920 68.868 -0.670 0.000 0.981 114 T HN 0.615 nan 8.240 nan 0.000 0.439 115 E N 2.757 122.975 120.200 0.030 0.000 2.156 115 E HA 0.348 4.691 4.350 -0.011 0.000 0.279 115 E C -0.593 176.066 176.600 0.099 0.000 0.965 115 E CA -0.687 55.794 56.400 0.134 0.000 0.789 115 E CB 1.225 31.051 29.700 0.209 0.000 1.098 115 E HN 0.343 nan 8.360 nan 0.000 0.397 116 L N 5.632 126.926 121.223 0.119 0.000 2.436 116 L HA 0.219 4.553 4.340 -0.011 0.000 0.265 116 L C -1.938 174.979 176.870 0.079 0.000 1.168 116 L CA -1.409 53.490 54.840 0.099 0.000 0.815 116 L CB -0.226 41.891 42.059 0.096 0.000 1.109 116 L HN 0.356 nan 8.230 nan 0.000 0.462 117 P HA -0.082 nan 4.420 nan 0.000 0.269 117 P C -0.899 176.423 177.300 0.038 0.000 1.209 117 P CA -0.182 62.960 63.100 0.070 0.000 0.776 117 P CB 0.139 31.875 31.700 0.060 0.000 0.876 118 Y N 2.046 122.313 120.300 -0.055 0.000 2.729 118 Y HA 0.219 4.763 4.550 -0.011 0.000 0.331 118 Y C 1.680 177.510 175.900 -0.116 0.000 1.208 118 Y CA 1.814 59.825 58.100 -0.148 0.000 1.521 118 Y CB -0.518 37.843 38.460 -0.165 0.000 1.233 118 Y HN 0.844 nan 8.280 nan 0.000 0.539 119 G N 4.662 112.993 108.800 -0.782 0.000 2.168 119 G HA2 -0.277 3.676 3.960 -0.011 0.000 0.263 119 G HA3 -0.277 3.676 3.960 -0.011 0.000 0.263 119 G C -0.034 174.754 174.900 -0.186 0.000 0.977 119 G CA -0.024 44.746 45.100 -0.549 0.000 0.659 119 G HN 0.533 nan 8.290 nan 0.000 0.533 120 R N 0.739 121.168 120.500 -0.119 0.000 2.296 120 R HA 0.384 4.717 4.340 -0.011 0.000 0.327 120 R C 1.096 177.401 176.300 0.010 0.000 1.137 120 R CA -0.463 55.623 56.100 -0.023 0.000 1.020 120 R CB 0.472 30.774 30.300 0.004 0.000 1.110 120 R HN 0.575 nan 8.270 nan 0.000 0.499 121 E N 0.542 120.781 120.200 0.065 0.000 2.208 121 E HA -0.176 4.168 4.350 -0.011 0.000 0.193 121 E C 0.592 177.312 176.600 0.200 0.000 0.988 121 E CA 0.982 57.503 56.400 0.203 0.000 0.828 121 E CB 0.247 30.127 29.700 0.301 0.000 0.763 121 E HN 0.457 nan 8.360 nan 0.000 0.478 122 D N -0.088 120.364 120.400 0.086 0.000 2.183 122 D HA -0.103 4.531 4.640 -0.011 0.000 0.203 122 D C 1.797 178.128 176.300 0.052 0.000 0.969 122 D CA 0.491 54.516 54.000 0.040 0.000 0.842 122 D CB 0.331 41.136 40.800 0.009 0.000 0.957 122 D HN -0.072 nan 8.370 nan 0.000 0.484 123 V N 0.493 120.440 119.914 0.056 0.000 2.427 123 V HA -0.154 3.960 4.120 -0.011 0.000 0.248 123 V C 2.366 178.504 176.094 0.072 0.000 1.051 123 V CA 1.012 63.347 62.300 0.058 0.000 1.048 123 V CB -0.444 31.408 31.823 0.049 0.000 0.666 123 V HN 0.265 nan 8.190 nan 0.000 0.456 124 L N 0.624 121.887 121.223 0.066 0.000 2.017 124 L HA -0.169 4.165 4.340 -0.011 0.000 0.208 124 L C 2.426 179.399 176.870 0.171 0.000 1.073 124 L CA 2.170 57.030 54.840 0.033 0.000 0.745 124 L CB -0.852 41.094 42.059 -0.187 0.000 0.894 124 L HN 0.261 nan 8.230 nan 0.000 0.432 125 K N -0.452 120.120 120.400 0.288 0.000 2.032 125 K HA -0.287 4.026 4.320 -0.011 0.000 0.209 125 K C 2.163 178.834 176.600 0.118 0.000 1.048 125 K CA 2.002 58.356 56.287 0.112 0.000 0.927 125 K CB -0.271 32.082 32.500 -0.245 0.000 0.712 125 K HN 0.545 nan 8.250 nan 0.000 0.441 126 E N -0.248 120.003 120.200 0.085 0.000 2.097 126 E HA -0.229 4.114 4.350 -0.011 0.000 0.196 126 E C 1.724 178.390 176.600 0.110 0.000 1.000 126 E CA 1.272 57.728 56.400 0.093 0.000 0.804 126 E CB -0.137 29.602 29.700 0.065 0.000 0.740 126 E HN 0.451 nan 8.360 nan 0.000 0.454 127 A N 0.293 123.166 122.820 0.089 0.000 1.929 127 A HA -0.087 4.226 4.320 -0.011 0.000 0.216 127 A C 2.378 179.987 177.584 0.042 0.000 1.176 127 A CA 1.184 53.216 52.037 -0.008 0.000 0.628 127 A CB -0.469 18.518 19.000 -0.023 0.000 0.816 127 A HN 0.221 nan 8.150 nan 0.000 0.444 128 V N -0.082 119.961 119.914 0.215 0.000 2.407 128 V HA -0.243 3.871 4.120 -0.011 0.000 0.248 128 V C 3.013 179.434 176.094 0.546 0.000 1.055 128 V CA 1.927 64.473 62.300 0.410 0.000 1.049 128 V CB -1.138 31.038 31.823 0.589 0.000 0.662 128 V HN 0.605 nan 8.190 nan 0.000 0.455 129 A N 0.211 123.294 122.820 0.437 0.000 1.897 129 A HA -0.151 4.162 4.320 -0.011 0.000 0.215 129 A C 1.998 179.751 177.584 0.281 0.000 1.181 129 A CA 1.930 54.158 52.037 0.318 0.000 0.620 129 A CB -0.415 18.752 19.000 0.277 0.000 0.821 129 A HN 0.581 nan 8.150 nan 0.000 0.443 130 N N -1.287 117.537 118.700 0.206 0.000 2.368 130 N HA 0.060 4.793 4.740 -0.011 0.000 0.178 130 N C 1.282 176.840 175.510 0.080 0.000 1.076 130 N CA 0.635 53.765 53.050 0.135 0.000 0.889 130 N CB 0.267 38.798 38.487 0.073 0.000 1.040 130 N HN 0.303 nan 8.380 nan 0.000 0.463 131 K N -0.355 120.032 120.400 -0.022 0.000 2.325 131 K HA 0.397 4.710 4.320 -0.011 0.000 0.203 131 K C 1.051 177.455 176.600 -0.327 0.000 1.128 131 K CA 0.586 56.724 56.287 -0.249 0.000 0.931 131 K CB 0.744 32.810 32.500 -0.723 0.000 1.125 131 K HN 0.166 nan 8.250 nan 0.000 0.487 132 G N 1.124 109.715 108.800 -0.349 0.000 2.369 132 G HA2 0.042 3.995 3.960 -0.011 0.000 0.295 132 G HA3 0.042 3.995 3.960 -0.011 0.000 0.295 132 G C -3.140 171.415 174.900 -0.575 0.000 1.298 132 G CA -1.142 43.409 45.100 -0.915 0.000 0.940 132 G HN -0.225 nan 8.290 nan 0.000 0.536 133 P HA 0.367 nan 4.420 nan 0.000 0.265 133 P C -0.259 177.000 177.300 -0.067 0.000 1.187 133 P CA -0.086 62.897 63.100 -0.195 0.000 0.766 133 P CB 0.955 32.569 31.700 -0.143 0.000 0.820 134 V N 3.100 123.037 119.914 0.037 0.000 2.487 134 V HA 0.212 4.325 4.120 -0.011 0.000 0.298 134 V C 0.142 176.293 176.094 0.096 0.000 1.028 134 V CA -0.489 61.865 62.300 0.091 0.000 0.860 134 V CB 1.845 33.714 31.823 0.076 0.000 0.991 134 V HN 0.433 nan 8.190 nan 0.000 0.427 135 S N 3.874 119.674 115.700 0.166 0.000 2.533 135 S HA 0.503 4.967 4.470 -0.011 0.000 0.282 135 S C -0.050 174.601 174.600 0.085 0.000 1.304 135 S CA -0.355 57.927 58.200 0.137 0.000 1.063 135 S CB 0.944 64.278 63.200 0.225 0.000 0.881 135 S HN 0.917 nan 8.310 nan 0.000 0.493 136 V N 0.502 120.427 119.914 0.019 0.000 3.159 136 V HA 1.031 5.144 4.120 -0.011 0.000 0.308 136 V C 0.065 176.152 176.094 -0.012 0.000 1.190 136 V CA -1.029 61.272 62.300 0.002 0.000 1.037 136 V CB 1.651 33.427 31.823 -0.077 0.000 1.060 136 V HN 0.810 nan 8.190 nan 0.000 0.437 137 G N 0.183 109.002 108.800 0.031 0.000 2.400 137 G HA2 0.759 4.712 3.960 -0.011 0.000 0.333 137 G HA3 0.759 4.712 3.960 -0.011 0.000 0.333 137 G C -0.639 174.262 174.900 0.001 0.000 1.143 137 G CA -0.247 44.862 45.100 0.016 0.000 0.914 137 G HN 1.893 nan 8.290 nan 0.000 0.480 138 V N -0.941 118.953 119.914 -0.033 0.000 3.040 138 V HA 0.651 4.764 4.120 -0.011 0.000 0.312 138 V C -0.916 175.133 176.094 -0.076 0.000 1.115 138 V CA -1.303 60.971 62.300 -0.043 0.000 0.998 138 V CB 2.204 34.000 31.823 -0.044 0.000 1.042 138 V HN 0.563 nan 8.190 nan 0.000 0.433 139 D N 2.567 122.929 120.400 -0.064 0.000 2.359 139 D HA 0.519 5.152 4.640 -0.011 0.000 0.250 139 D C 0.587 176.754 176.300 -0.222 0.000 1.264 139 D CA 0.492 54.447 54.000 -0.075 0.000 0.911 139 D CB 1.094 41.919 40.800 0.043 0.000 1.056 139 D HN 1.010 nan 8.370 nan 0.000 0.499 140 A N 4.628 127.164 122.820 -0.474 0.000 2.630 140 A HA 0.170 4.483 4.320 -0.011 0.000 0.290 140 A C 1.668 178.852 177.584 -0.665 0.000 1.267 140 A CA -0.393 51.014 52.037 -1.050 0.000 0.950 140 A CB 0.049 18.056 19.000 -1.655 0.000 1.144 140 A HN 0.528 nan 8.150 nan 0.000 0.527 141 R N -0.004 120.241 120.500 -0.425 0.000 2.240 141 R HA 0.042 4.375 4.340 -0.011 0.000 0.203 141 R C -0.230 175.912 176.300 -0.263 0.000 1.011 141 R CA 0.398 56.296 56.100 -0.336 0.000 1.007 141 R CB -0.027 30.015 30.300 -0.429 0.000 0.911 141 R HN 0.586 nan 8.270 nan 0.000 0.468 142 H N 0.457 119.580 119.070 0.088 0.000 2.548 142 H HA 0.097 4.646 4.556 -0.011 0.000 0.331 142 H C -1.712 173.832 175.328 0.360 0.000 1.093 142 H CA -2.289 53.888 56.048 0.215 0.000 1.367 142 H CB 1.219 31.097 29.762 0.194 0.000 1.455 142 H HN -0.186 nan 8.280 nan 0.000 0.519 143 P HA -0.221 nan 4.420 nan 0.000 0.217 143 P C 1.629 179.261 177.300 0.554 0.000 1.148 143 P CA 2.070 65.510 63.100 0.567 0.000 0.834 143 P CB 0.212 32.109 31.700 0.329 0.000 0.783 144 S N -1.808 114.175 115.700 0.472 0.000 2.399 144 S HA -0.210 4.253 4.470 -0.011 0.000 0.231 144 S C 1.870 176.786 174.600 0.527 0.000 1.022 144 S CA 0.812 59.299 58.200 0.479 0.000 0.983 144 S CB -1.778 61.705 63.200 0.473 0.000 0.803 144 S HN 0.079 nan 8.310 nan 0.000 0.480 145 F N 1.957 122.062 119.950 0.258 0.000 2.102 145 F HA 0.011 4.531 4.527 -0.012 0.000 0.298 145 F C 1.695 177.560 175.800 0.108 0.000 1.105 145 F CA 1.352 59.274 58.000 -0.129 0.000 1.239 145 F CB -0.393 38.372 39.000 -0.391 0.000 0.991 145 F HN 0.157 nan 8.300 nan 0.000 0.474 146 F N 0.029 120.323 119.950 0.573 0.000 2.269 146 F HA -0.116 4.405 4.527 -0.011 0.000 0.301 146 F C 1.875 177.889 175.800 0.357 0.000 1.082 146 F CA 0.961 59.292 58.000 0.552 0.000 1.360 146 F CB -0.770 38.424 39.000 0.324 0.000 1.041 146 F HN -0.069 nan 8.300 nan 0.000 0.512 147 L N -1.558 119.916 121.223 0.418 0.000 2.607 147 L HA 0.043 4.376 4.340 -0.011 0.000 0.228 147 L C 0.190 177.133 176.870 0.122 0.000 1.123 147 L CA -0.391 54.593 54.840 0.240 0.000 0.890 147 L CB -0.536 41.658 42.059 0.226 0.000 1.103 147 L HN 0.053 nan 8.230 nan 0.000 0.468 148 Y N 1.377 121.647 120.300 -0.050 0.000 2.717 148 Y HA -0.104 4.438 4.550 -0.012 0.000 0.330 148 Y C 1.226 176.972 175.900 -0.257 0.000 1.217 148 Y CA 0.515 58.516 58.100 -0.165 0.000 1.506 148 Y CB 0.382 38.604 38.460 -0.395 0.000 1.268 148 Y HN 0.018 nan 8.280 nan 0.000 0.561 149 R N 2.547 122.496 120.500 -0.918 0.000 2.350 149 R HA 0.206 4.539 4.340 -0.011 0.000 0.199 149 R C -0.292 175.479 176.300 -0.882 0.000 0.876 149 R CA 0.895 56.562 56.100 -0.721 0.000 1.062 149 R CB -0.066 30.023 30.300 -0.352 0.000 1.263 149 R HN 0.700 nan 8.270 nan 0.000 0.641 150 S N -1.639 113.459 115.700 -1.003 0.000 2.636 150 S HA 0.661 5.125 4.470 -0.011 0.000 0.268 150 S C 0.204 174.637 174.600 -0.279 0.000 1.159 150 S CA -0.078 57.807 58.200 -0.525 0.000 0.815 150 S CB 1.971 65.014 63.200 -0.262 0.000 1.130 150 S HN 0.521 nan 8.310 nan 0.000 0.471 151 G N -0.426 108.339 108.800 -0.059 0.000 2.584 151 G HA2 0.019 3.972 3.960 -0.011 0.000 0.229 151 G HA3 0.019 3.972 3.960 -0.011 0.000 0.229 151 G C -0.949 174.059 174.900 0.180 0.000 1.320 151 G CA -0.326 44.798 45.100 0.040 0.000 0.891 151 G HN 1.770 nan 8.290 nan 0.000 0.573 152 V N 0.684 120.712 119.914 0.190 0.000 2.409 152 V HA 0.499 4.612 4.120 -0.011 0.000 0.291 152 V C -0.143 176.142 176.094 0.317 0.000 1.020 152 V CA -0.506 61.932 62.300 0.230 0.000 0.848 152 V CB 1.401 33.325 31.823 0.168 0.000 0.990 152 V HN 0.883 nan 8.190 nan 0.000 0.430 153 Y N 6.126 126.549 120.300 0.205 0.000 2.436 153 Y HA 0.421 4.964 4.550 -0.011 0.000 0.336 153 Y C -0.890 175.172 175.900 0.271 0.000 1.049 153 Y CA -0.247 57.978 58.100 0.207 0.000 1.294 153 Y CB 0.348 38.797 38.460 -0.020 0.000 1.179 153 Y HN 0.640 nan 8.280 nan 0.000 0.520 154 Y N 5.740 125.830 120.300 -0.350 0.000 2.354 154 Y HA 0.420 4.965 4.550 -0.008 0.000 0.330 154 Y C -1.617 174.053 175.900 -0.383 0.000 1.011 154 Y CA -0.974 56.892 58.100 -0.390 0.000 1.099 154 Y CB 1.210 39.478 38.460 -0.320 0.000 1.179 154 Y HN 0.639 nan 8.280 nan 0.000 0.442 155 E N 8.568 128.344 120.200 -0.706 0.000 2.235 155 E HA 0.480 4.824 4.350 -0.011 0.000 0.252 155 E C -2.571 173.760 176.600 -0.448 0.000 0.886 155 E CA -2.942 53.167 56.400 -0.485 0.000 0.767 155 E CB 1.783 31.242 29.700 -0.402 0.000 1.205 155 E HN 0.367 nan 8.360 nan 0.000 0.421 156 P HA -0.168 nan 4.420 nan 0.000 0.218 156 P C 0.805 178.005 177.300 -0.167 0.000 1.146 156 P CA 1.399 64.388 63.100 -0.184 0.000 0.813 156 P CB 0.236 31.930 31.700 -0.009 0.000 0.778 157 S N -3.151 112.405 115.700 -0.239 0.000 2.603 157 S HA 0.013 4.476 4.470 -0.011 0.000 0.220 157 S C 0.930 175.195 174.600 -0.559 0.000 0.967 157 S CA -0.378 57.639 58.200 -0.304 0.000 0.920 157 S CB -1.413 61.625 63.200 -0.270 0.000 0.773 157 S HN 0.048 nan 8.310 nan 0.000 0.529 158 c N 3.305 121.585 118.600 -0.533 0.000 2.689 158 c HA 0.590 5.153 4.570 -0.011 0.000 0.409 158 c C 1.317 175.284 174.090 -0.205 0.000 1.293 158 c CA 0.264 56.311 56.329 -0.470 0.000 2.136 158 c CB 0.225 42.400 42.510 -0.558 0.000 2.719 158 c HN 0.768 nan 8.230 nan 0.000 0.644 159 T N 1.316 115.845 114.554 -0.042 0.000 2.888 159 T HA 0.407 4.750 4.350 -0.011 0.000 0.288 159 T C -0.126 174.586 174.700 0.020 0.000 1.063 159 T CA -0.548 61.563 62.100 0.019 0.000 1.010 159 T CB 1.360 70.281 68.868 0.087 0.000 1.214 159 T HN 0.513 nan 8.240 nan 0.000 0.533 160 Q N 0.498 120.331 119.800 0.056 0.000 2.322 160 Q HA 0.307 4.640 4.340 -0.011 0.000 0.203 160 Q C -0.146 175.935 176.000 0.135 0.000 0.923 160 Q CA 0.009 55.862 55.803 0.083 0.000 0.949 160 Q CB -0.043 28.770 28.738 0.124 0.000 1.039 160 Q HN 0.464 nan 8.270 nan 0.000 0.496 161 N N 1.188 119.956 118.700 0.114 0.000 2.482 161 N HA 0.083 4.817 4.740 -0.011 0.000 0.242 161 N C -0.442 175.124 175.510 0.094 0.000 1.100 161 N CA -0.034 53.088 53.050 0.120 0.000 0.946 161 N CB 1.090 39.628 38.487 0.086 0.000 1.227 161 N HN 0.058 nan 8.380 nan 0.000 0.508 162 V N 0.773 120.767 119.914 0.133 0.000 2.732 162 V HA 0.398 4.511 4.120 -0.011 0.000 0.297 162 V C 0.902 177.013 176.094 0.028 0.000 1.060 162 V CA -0.499 61.851 62.300 0.083 0.000 1.038 162 V CB 1.591 33.503 31.823 0.149 0.000 1.003 162 V HN 0.681 nan 8.190 nan 0.000 0.481 163 N N 0.950 119.646 118.700 -0.007 0.000 2.036 163 N HA 0.117 4.850 4.740 -0.011 0.000 0.228 163 N C -0.401 175.127 175.510 0.029 0.000 1.368 163 N CA -0.043 52.996 53.050 -0.018 0.000 0.846 163 N CB 0.071 38.539 38.487 -0.033 0.000 1.145 163 N HN 0.930 nan 8.380 nan 0.000 0.502 164 H N 0.223 119.216 119.070 -0.128 0.000 3.018 164 H HA 0.620 5.169 4.556 -0.012 0.000 0.334 164 H C -0.482 174.766 175.328 -0.134 0.000 0.983 164 H CA -0.351 55.606 56.048 -0.152 0.000 1.363 164 H CB 1.316 30.898 29.762 -0.300 0.000 1.668 164 H HN 0.208 nan 8.280 nan 0.000 0.513 165 G N 3.671 112.225 108.800 -0.411 0.000 2.380 165 G HA2 0.508 4.461 3.960 -0.011 0.000 0.262 165 G HA3 0.508 4.461 3.960 -0.011 0.000 0.262 165 G C -0.431 174.182 174.900 -0.478 0.000 1.243 165 G CA 0.289 45.204 45.100 -0.308 0.000 0.865 165 G HN 0.704 nan 8.290 nan 0.000 0.513 166 V N 0.441 120.184 119.914 -0.285 0.000 3.103 166 V HA 0.848 4.962 4.120 -0.011 0.000 0.311 166 V C -1.160 174.873 176.094 -0.102 0.000 1.322 166 V CA -1.367 60.789 62.300 -0.240 0.000 1.063 166 V CB 1.722 33.422 31.823 -0.206 0.000 1.090 166 V HN 0.717 nan 8.190 nan 0.000 0.462 167 L N 0.772 121.963 121.223 -0.053 0.000 2.376 167 L HA 0.763 5.096 4.340 -0.011 0.000 0.275 167 L C -0.695 176.221 176.870 0.078 0.000 0.987 167 L CA -0.364 54.487 54.840 0.018 0.000 0.828 167 L CB 1.835 43.911 42.059 0.029 0.000 1.249 167 L HN 0.643 nan 8.230 nan 0.000 0.409 168 V N 6.115 126.080 119.914 0.086 0.000 2.427 168 V HA 0.153 4.266 4.120 -0.011 0.000 0.268 168 V C 0.905 177.147 176.094 0.246 0.000 1.046 168 V CA 0.234 62.635 62.300 0.169 0.000 0.970 168 V CB 1.119 32.985 31.823 0.072 0.000 1.001 168 V HN 0.689 nan 8.190 nan 0.000 0.476 169 V N 2.119 122.233 119.914 0.334 0.000 3.427 169 V HA 0.815 4.928 4.120 -0.011 0.000 0.305 169 V C 0.632 177.007 176.094 0.468 0.000 1.412 169 V CA 0.623 63.159 62.300 0.394 0.000 1.086 169 V CB -0.102 31.946 31.823 0.374 0.000 0.964 169 V HN 0.949 nan 8.190 nan 0.000 0.439 170 G N -0.043 109.013 108.800 0.425 0.000 2.322 170 G HA2 0.560 4.513 3.960 -0.011 0.000 0.295 170 G HA3 0.560 4.513 3.960 -0.011 0.000 0.295 170 G C -1.637 173.475 174.900 0.352 0.000 1.369 170 G CA -0.142 45.111 45.100 0.254 0.000 0.821 170 G HN 1.024 nan 8.290 nan 0.000 0.536 171 Y N -2.362 117.961 120.300 0.040 0.000 2.656 171 Y HA 0.881 5.423 4.550 -0.014 0.000 0.334 171 Y C 0.277 175.837 175.900 -0.566 0.000 1.179 171 Y CA -0.462 57.455 58.100 -0.305 0.000 1.050 171 Y CB 1.302 39.529 38.460 -0.388 0.000 1.308 171 Y HN 1.899 nan 8.280 nan 0.000 0.456 172 G N 0.328 108.603 108.800 -0.875 0.000 2.393 172 G HA2 0.417 4.370 3.960 -0.011 0.000 0.264 172 G HA3 0.417 4.370 3.960 -0.011 0.000 0.264 172 G C -2.468 172.039 174.900 -0.654 0.000 1.221 172 G CA -0.365 44.352 45.100 -0.639 0.000 0.912 172 G HN 1.169 nan 8.290 nan 0.000 0.483 173 D N -0.779 119.538 120.400 -0.139 0.000 2.964 173 D HA 0.535 5.168 4.640 -0.011 0.000 0.234 173 D C -1.642 174.821 176.300 0.270 0.000 1.223 173 D CA -0.518 53.530 54.000 0.079 0.000 0.889 173 D CB 2.629 43.426 40.800 -0.005 0.000 1.609 173 D HN 0.667 nan 8.370 nan 0.000 0.523 174 L N 2.382 123.776 121.223 0.285 0.000 2.372 174 L HA 0.396 4.729 4.340 -0.011 0.000 0.274 174 L C -0.439 176.475 176.870 0.073 0.000 0.988 174 L CA -0.193 54.733 54.840 0.144 0.000 0.833 174 L CB 0.832 42.923 42.059 0.053 0.000 1.236 174 L HN 0.467 nan 8.230 nan 0.000 0.410 175 N N 4.318 123.042 118.700 0.039 0.000 2.727 175 N HA -0.212 4.521 4.740 -0.011 0.000 0.249 175 N C 0.966 176.483 175.510 0.012 0.000 1.048 175 N CA 1.372 54.432 53.050 0.017 0.000 0.714 175 N CB -1.227 37.264 38.487 0.007 0.000 0.959 175 N HN 1.301 nan 8.380 nan 0.000 0.544 176 G N -1.742 107.066 108.800 0.014 0.000 2.176 176 G HA2 -0.332 3.622 3.960 -0.011 0.000 0.253 176 G HA3 -0.332 3.622 3.960 -0.011 0.000 0.253 176 G C -0.144 174.753 174.900 -0.006 0.000 0.979 176 G CA 0.649 45.747 45.100 -0.004 0.000 0.641 176 G HN 0.352 nan 8.290 nan 0.000 0.530 177 K N 1.460 121.875 120.400 0.025 0.000 2.265 177 K HA 0.414 4.727 4.320 -0.011 0.000 0.267 177 K C 0.242 176.890 176.600 0.080 0.000 0.994 177 K CA -0.467 55.839 56.287 0.031 0.000 0.860 177 K CB 1.526 34.053 32.500 0.044 0.000 1.099 177 K HN 0.524 nan 8.250 nan 0.000 0.448 178 E N 2.429 122.624 120.200 -0.008 0.000 2.373 178 E HA 0.116 4.459 4.350 -0.011 0.000 0.267 178 E C -0.529 176.044 176.600 -0.045 0.000 1.032 178 E CA -0.038 56.303 56.400 -0.099 0.000 0.889 178 E CB 0.474 30.055 29.700 -0.198 0.000 0.984 178 E HN 0.432 nan 8.360 nan 0.000 0.425 179 Y N -0.733 119.480 120.300 -0.144 0.000 2.588 179 Y HA 0.550 5.093 4.550 -0.012 0.000 0.343 179 Y C -1.551 174.247 175.900 -0.171 0.000 1.065 179 Y CA -1.641 56.409 58.100 -0.084 0.000 1.038 179 Y CB 0.741 39.236 38.460 0.058 0.000 1.297 179 Y HN 0.423 nan 8.280 nan 0.000 0.467 180 W N 3.140 124.618 121.300 0.297 0.000 2.417 180 W HA 0.577 5.234 4.660 -0.005 0.000 0.317 180 W C -1.004 175.784 176.519 0.448 0.000 1.121 180 W CA -0.854 56.663 57.345 0.287 0.000 1.208 180 W CB 1.771 31.362 29.460 0.218 0.000 1.253 180 W HN 0.503 nan 8.180 nan 0.000 0.533 181 L N 5.099 126.728 121.223 0.677 0.000 2.260 181 L HA 0.534 4.867 4.340 -0.011 0.000 0.289 181 L C -0.732 176.407 176.870 0.447 0.000 1.057 181 L CA -0.399 54.760 54.840 0.531 0.000 0.811 181 L CB 0.416 42.744 42.059 0.448 0.000 1.184 181 L HN 0.193 nan 8.230 nan 0.000 0.429 182 V N 5.617 125.762 119.914 0.384 0.000 2.448 182 V HA 0.386 4.499 4.120 -0.011 0.000 0.295 182 V C 0.030 176.258 176.094 0.224 0.000 1.025 182 V CA -0.893 61.567 62.300 0.267 0.000 0.859 182 V CB 1.532 33.463 31.823 0.179 0.000 0.988 182 V HN 0.667 nan 8.190 nan 0.000 0.431 183 K N 4.022 124.480 120.400 0.098 0.000 2.285 183 K HA 0.304 4.617 4.320 -0.011 0.000 0.286 183 K C -0.233 176.211 176.600 -0.260 0.000 1.072 183 K CA -0.305 55.822 56.287 -0.268 0.000 0.913 183 K CB 0.595 33.004 32.500 -0.151 0.000 1.067 183 K HN 0.715 nan 8.250 nan 0.000 0.479 184 N N 0.735 119.229 118.700 -0.342 0.000 2.491 184 N HA 0.202 4.935 4.740 -0.011 0.000 0.279 184 N C -0.713 174.545 175.510 -0.419 0.000 1.236 184 N CA -0.484 52.312 53.050 -0.422 0.000 0.982 184 N CB 1.311 39.410 38.487 -0.648 0.000 1.194 184 N HN 0.482 nan 8.380 nan 0.000 0.582 185 S N -0.444 114.962 115.700 -0.491 0.000 2.668 185 S HA 0.287 4.750 4.470 -0.011 0.000 0.244 185 S C -0.727 173.757 174.600 -0.192 0.000 1.140 185 S CA -0.678 57.241 58.200 -0.469 0.000 1.134 185 S CB -0.552 62.243 63.200 -0.674 0.000 0.954 185 S HN 0.525 nan 8.310 nan 0.000 0.490 186 W N 2.226 123.368 121.300 -0.263 0.000 2.764 186 W HA 0.626 5.280 4.660 -0.010 0.000 0.427 186 W C 1.106 177.704 176.519 0.132 0.000 0.896 186 W CA -0.591 56.652 57.345 -0.170 0.000 2.307 186 W CB -0.372 28.970 29.460 -0.195 0.000 1.192 186 W HN 0.770 nan 8.180 nan 0.000 0.731 187 G N 1.190 110.180 108.800 0.318 0.000 2.828 187 G HA2 -0.325 3.628 3.960 -0.011 0.000 0.463 187 G HA3 -0.325 3.628 3.960 -0.011 0.000 0.463 187 G C 0.850 175.899 174.900 0.249 0.000 1.394 187 G CA -0.010 45.289 45.100 0.331 0.000 0.862 187 G HN 0.510 nan 8.290 nan 0.000 0.540 188 H N 0.438 119.603 119.070 0.159 0.000 2.547 188 H HA 0.025 4.574 4.556 -0.012 0.000 0.272 188 H C 2.005 177.425 175.328 0.154 0.000 0.989 188 H CA 1.443 57.576 56.048 0.143 0.000 1.214 188 H CB -0.041 29.780 29.762 0.098 0.000 1.389 188 H HN 0.494 nan 8.280 nan 0.000 0.577 189 N N 0.342 118.833 118.700 -0.349 0.000 2.309 189 N HA -0.118 4.616 4.740 -0.011 0.000 0.182 189 N C 0.267 175.818 175.510 0.068 0.000 1.018 189 N CA 0.019 52.964 53.050 -0.175 0.000 0.876 189 N CB -0.278 38.131 38.487 -0.130 0.000 0.972 189 N HN 0.215 nan 8.380 nan 0.000 0.434 190 F N 1.020 121.020 119.950 0.082 0.000 2.495 190 F HA 0.346 4.867 4.527 -0.012 0.000 0.365 190 F C 1.442 177.315 175.800 0.122 0.000 1.090 190 F CA 0.577 58.672 58.000 0.159 0.000 1.235 190 F CB 0.101 39.256 39.000 0.258 0.000 1.119 190 F HN 0.279 nan 8.300 nan 0.000 0.562 191 G N 5.355 113.597 108.800 -0.930 0.000 2.672 191 G HA2 -0.337 3.617 3.960 -0.011 0.000 0.324 191 G HA3 -0.337 3.617 3.960 -0.011 0.000 0.324 191 G C -0.145 174.633 174.900 -0.204 0.000 1.286 191 G CA 0.564 45.276 45.100 -0.646 0.000 1.004 191 G HN 0.788 nan 8.290 nan 0.000 0.548 192 E N 2.008 122.211 120.200 0.005 0.000 2.136 192 E HA 0.360 4.703 4.350 -0.011 0.000 0.246 192 E C -0.053 176.668 176.600 0.201 0.000 1.017 192 E CA -0.120 56.326 56.400 0.076 0.000 0.883 192 E CB 0.406 30.166 29.700 0.100 0.000 1.199 192 E HN 0.434 nan 8.360 nan 0.000 0.447 193 E N 1.062 121.368 120.200 0.177 0.000 2.440 193 E HA -0.274 4.069 4.350 -0.011 0.000 0.246 193 E C 0.761 177.566 176.600 0.341 0.000 1.165 193 E CA 1.104 57.666 56.400 0.270 0.000 0.726 193 E CB -1.615 28.231 29.700 0.243 0.000 1.271 193 E HN 1.037 nan 8.360 nan 0.000 0.397 194 G N -1.626 107.337 108.800 0.271 0.000 2.201 194 G HA2 -0.310 3.643 3.960 -0.011 0.000 0.212 194 G HA3 -0.310 3.643 3.960 -0.011 0.000 0.212 194 G C -0.066 174.872 174.900 0.063 0.000 0.994 194 G CA 0.135 45.356 45.100 0.202 0.000 0.644 194 G HN 0.235 nan 8.290 nan 0.000 0.508 195 Y N -0.299 120.125 120.300 0.207 0.000 2.496 195 Y HA 0.792 5.335 4.550 -0.011 0.000 0.331 195 Y C 0.445 176.417 175.900 0.120 0.000 1.140 195 Y CA -0.864 57.335 58.100 0.165 0.000 1.166 195 Y CB 1.832 40.361 38.460 0.116 0.000 1.249 195 Y HN 0.242 nan 8.280 nan 0.000 0.479 196 I N 2.078 122.757 120.570 0.181 0.000 2.569 196 I HA 0.469 4.633 4.170 -0.011 0.000 0.290 196 I C -1.218 174.861 176.117 -0.063 0.000 1.088 196 I CA -0.885 60.282 61.300 -0.221 0.000 1.047 196 I CB 1.250 38.877 38.000 -0.621 0.000 1.237 196 I HN 0.617 nan 8.210 nan 0.000 0.421 197 R N 7.949 128.403 120.500 -0.077 0.000 2.202 197 R HA 0.543 4.876 4.340 -0.011 0.000 0.334 197 R C -0.944 175.444 176.300 0.147 0.000 1.036 197 R CA -0.311 55.833 56.100 0.074 0.000 0.878 197 R CB 1.174 31.383 30.300 -0.152 0.000 1.067 197 R HN 0.581 nan 8.270 nan 0.000 0.457 198 M N 1.787 121.589 119.600 0.338 0.000 2.436 198 M HA 0.367 4.841 4.480 -0.011 0.000 0.331 198 M C 0.093 176.680 176.300 0.479 0.000 1.135 198 M CA -0.888 54.671 55.300 0.432 0.000 0.987 198 M CB 2.170 35.040 32.600 0.450 0.000 1.687 198 M HN 0.618 nan 8.290 nan 0.000 0.445 199 A N 2.863 125.945 122.820 0.437 0.000 2.567 199 A HA 0.208 4.521 4.320 -0.011 0.000 0.240 199 A C -0.083 177.692 177.584 0.317 0.000 1.053 199 A CA 0.404 52.617 52.037 0.294 0.000 0.755 199 A CB 0.047 19.161 19.000 0.190 0.000 0.978 199 A HN 0.903 nan 8.150 nan 0.000 0.507 200 R N 2.413 122.954 120.500 0.068 0.000 2.711 200 R HA 0.374 4.707 4.340 -0.011 0.000 0.284 200 R C -0.283 175.977 176.300 -0.067 0.000 0.968 200 R CA -0.547 55.472 56.100 -0.136 0.000 0.924 200 R CB 0.538 30.318 30.300 -0.867 0.000 1.162 200 R HN 0.833 nan 8.270 nan 0.000 0.465 201 N N 2.363 121.078 118.700 0.025 0.000 2.735 201 N HA -0.155 4.578 4.740 -0.011 0.000 0.248 201 N C -1.215 174.319 175.510 0.040 0.000 1.083 201 N CA 0.935 53.997 53.050 0.020 0.000 0.703 201 N CB -0.448 37.999 38.487 -0.066 0.000 1.005 201 N HN 0.630 nan 8.380 nan 0.000 0.550 202 K N 0.123 120.589 120.400 0.110 0.000 3.205 202 K HA 0.351 4.665 4.320 -0.011 0.000 0.202 202 K C 0.916 177.633 176.600 0.195 0.000 1.160 202 K CA 0.234 56.593 56.287 0.119 0.000 0.995 202 K CB 0.144 32.710 32.500 0.110 0.000 1.041 202 K HN 0.385 nan 8.250 nan 0.000 0.507 203 G N 2.647 111.534 108.800 0.145 0.000 2.272 203 G HA2 -0.320 3.633 3.960 -0.011 0.000 0.280 203 G HA3 -0.320 3.633 3.960 -0.011 0.000 0.280 203 G C 0.182 175.170 174.900 0.148 0.000 1.067 203 G CA 0.367 45.549 45.100 0.136 0.000 0.902 203 G HN 0.582 nan 8.290 nan 0.000 0.500 204 N N -0.608 118.181 118.700 0.148 0.000 2.727 204 N HA -0.229 4.504 4.740 -0.011 0.000 0.251 204 N C 0.138 175.729 175.510 0.136 0.000 1.040 204 N CA 1.416 54.525 53.050 0.099 0.000 0.712 204 N CB -1.832 36.641 38.487 -0.024 0.000 0.912 204 N HN 0.960 nan 8.380 nan 0.000 0.545 205 H N 0.473 119.621 119.070 0.131 0.000 3.004 205 H HA 0.100 4.650 4.556 -0.010 0.000 0.316 205 H C 0.946 176.339 175.328 0.108 0.000 1.014 205 H CA 1.496 57.616 56.048 0.120 0.000 1.454 205 H CB 0.288 30.162 29.762 0.188 0.000 1.472 205 H HN 0.618 nan 8.280 nan 0.000 0.571 206 c N 3.127 121.497 118.600 -0.384 0.000 4.326 206 c HA -0.206 4.357 4.570 -0.011 0.000 0.284 206 c C 1.630 175.685 174.090 -0.058 0.000 1.419 206 c CA 0.964 57.168 56.329 -0.208 0.000 1.920 206 c CB -2.352 40.097 42.510 -0.101 0.000 1.306 206 c HN 1.257 nan 8.230 nan 0.000 0.786 207 G N -0.431 108.341 108.800 -0.048 0.000 2.168 207 G HA2 -0.366 3.587 3.960 -0.011 0.000 0.257 207 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.257 207 G C 0.597 175.437 174.900 -0.100 0.000 0.997 207 G CA 0.587 45.650 45.100 -0.063 0.000 0.708 207 G HN 1.008 nan 8.290 nan 0.000 0.520 208 I N -0.073 120.452 120.570 -0.076 0.000 2.335 208 I HA 0.038 4.201 4.170 -0.011 0.000 0.251 208 I C 2.440 178.402 176.117 -0.258 0.000 1.129 208 I CA 2.269 63.486 61.300 -0.139 0.000 1.402 208 I CB 0.013 37.940 38.000 -0.123 0.000 1.069 208 I HN 0.406 nan 8.210 nan 0.000 0.424 209 A N -1.204 121.452 122.820 -0.273 0.000 2.423 209 A HA 0.164 4.477 4.320 -0.011 0.000 0.246 209 A C 2.045 179.353 177.584 -0.459 0.000 1.278 209 A CA 0.358 52.199 52.037 -0.327 0.000 0.903 209 A CB -0.241 18.615 19.000 -0.240 0.000 0.997 209 A HN 0.374 nan 8.150 nan 0.000 0.510 210 S N -0.215 115.153 115.700 -0.553 0.000 2.348 210 S HA -0.010 4.453 4.470 -0.011 0.000 0.221 210 S C 0.056 174.088 174.600 -0.946 0.000 1.033 210 S CA 1.235 58.802 58.200 -1.055 0.000 1.010 210 S CB -0.270 62.484 63.200 -0.743 0.000 0.891 210 S HN 0.555 nan 8.310 nan 0.000 0.442 211 F N 1.442 121.360 119.950 -0.053 0.000 2.584 211 F HA 0.428 4.949 4.527 -0.010 0.000 0.328 211 F C -2.962 172.852 175.800 0.024 0.000 1.407 211 F CA -2.600 55.424 58.000 0.039 0.000 1.145 211 F CB 0.826 39.879 39.000 0.090 0.000 1.440 211 F HN -0.041 nan 8.300 nan 0.000 0.580 212 P HA 0.460 nan 4.420 nan 0.000 0.282 212 P C -0.489 176.920 177.300 0.183 0.000 1.249 212 P CA -0.355 62.806 63.100 0.103 0.000 0.806 212 P CB 1.821 33.530 31.700 0.016 0.000 0.984 213 S N 1.132 116.970 115.700 0.230 0.000 2.550 213 S HA 0.812 5.275 4.470 -0.011 0.000 0.270 213 S C -1.528 173.265 174.600 0.322 0.000 1.145 213 S CA -0.780 57.584 58.200 0.273 0.000 0.852 213 S CB 1.149 64.570 63.200 0.368 0.000 1.119 213 S HN 0.530 nan 8.310 nan 0.000 0.465 214 Y N -1.218 119.142 120.300 0.100 0.000 2.534 214 Y HA 0.910 5.453 4.550 -0.011 0.000 0.345 214 Y C -3.421 172.282 175.900 -0.329 0.000 1.031 214 Y CA -2.488 55.548 58.100 -0.107 0.000 1.022 214 Y CB 1.522 39.936 38.460 -0.077 0.000 1.292 214 Y HN 0.575 nan 8.280 nan 0.000 0.459 215 P HA 0.453 nan 4.420 nan 0.000 0.283 215 P C -1.379 175.818 177.300 -0.173 0.000 1.278 215 P CA -0.414 62.320 63.100 -0.610 0.000 0.834 215 P CB 2.555 33.679 31.700 -0.960 0.000 1.150 216 E N -0.034 120.087 120.200 -0.131 0.000 2.343 216 E HA 0.422 4.765 4.350 -0.011 0.000 0.270 216 E C 0.015 176.586 176.600 -0.049 0.000 0.895 216 E CA -1.003 55.371 56.400 -0.042 0.000 0.767 216 E CB 1.567 31.270 29.700 0.005 0.000 1.248 216 E HN 0.279 nan 8.360 nan 0.000 0.440 217 I N 0.000 120.553 120.570 -0.029 0.000 2.984 217 I HA 0.000 4.163 4.170 -0.011 0.000 0.288 217 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 217 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494