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 2b9m_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.326 176.600 -0.456 0.000 1.382 2 E CA 0.000 56.248 56.400 -0.253 0.000 0.976 2 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 3 Q N 1.026 120.581 119.800 -0.408 0.000 2.222 3 Q HA 0.273 4.613 4.340 -0.000 0.000 0.252 3 Q C -1.430 174.315 176.000 -0.424 0.000 0.926 3 Q CA -0.274 55.368 55.803 -0.269 0.000 0.899 3 Q CB 1.031 29.757 28.738 -0.020 0.000 1.250 3 Q HN 0.245 nan 8.270 nan 0.000 0.441 4 Y N 1.797 122.218 120.300 0.203 0.000 2.332 4 Y HA 0.315 4.865 4.550 -0.000 0.000 0.326 4 Y C -0.988 174.995 175.900 0.139 0.000 0.978 4 Y CA -1.057 57.124 58.100 0.136 0.000 1.205 4 Y CB 1.466 39.938 38.460 0.020 0.000 1.131 4 Y HN 0.667 nan 8.280 nan 0.000 0.462 5 Y N 2.536 122.886 120.300 0.083 0.000 2.320 5 Y HA 0.747 5.297 4.550 -0.000 0.000 0.334 5 Y C 0.085 175.874 175.900 -0.185 0.000 1.055 5 Y CA -0.750 57.230 58.100 -0.201 0.000 1.143 5 Y CB 1.180 39.486 38.460 -0.257 0.000 1.193 5 Y HN 0.725 nan 8.280 nan 0.000 0.477 6 G N 3.941 112.267 108.800 -0.790 0.000 2.609 6 G HA2 0.438 4.398 3.960 -0.000 0.000 0.308 6 G HA3 0.438 4.398 3.960 -0.000 0.000 0.308 6 G C -1.358 173.023 174.900 -0.865 0.000 1.369 6 G CA -0.762 43.911 45.100 -0.710 0.000 0.958 6 G HN 0.592 nan 8.290 nan 0.000 0.499 7 T N 0.851 114.968 114.554 -0.728 0.000 2.799 7 T HA 0.642 4.992 4.350 -0.000 0.000 0.286 7 T C 0.350 174.924 174.700 -0.212 0.000 0.973 7 T CA -0.267 61.566 62.100 -0.445 0.000 1.035 7 T CB 1.745 70.431 68.868 -0.302 0.000 0.932 7 T HN 0.845 nan 8.240 nan 0.000 0.469 8 G N 2.962 111.688 108.800 -0.123 0.000 2.738 8 G HA2 0.505 4.465 3.960 -0.000 0.000 0.281 8 G HA3 0.505 4.465 3.960 -0.000 0.000 0.281 8 G C -0.585 174.304 174.900 -0.018 0.000 1.527 8 G CA -0.757 44.311 45.100 -0.053 0.000 1.132 8 G HN 0.527 nan 8.290 nan 0.000 0.569 9 R N 0.877 121.371 120.500 -0.009 0.000 2.720 9 R HA 0.873 5.213 4.340 -0.000 0.000 0.272 9 R C -0.232 176.071 176.300 0.005 0.000 0.991 9 R CA -0.924 55.177 56.100 0.002 0.000 1.010 9 R CB 2.273 32.575 30.300 0.004 0.000 1.141 9 R HN 0.556 nan 8.270 nan 0.000 0.494 10 R N 1.002 121.505 120.500 0.005 0.000 3.737 10 R HA 0.004 4.344 4.340 -0.000 0.000 0.240 10 R C -1.626 174.675 176.300 0.000 0.000 1.044 10 R CA -0.523 55.579 56.100 0.003 0.000 1.164 10 R CB 0.782 31.085 30.300 0.005 0.000 1.244 10 R HN 0.705 nan 8.270 nan 0.000 0.537 11 K N 3.691 124.090 120.400 -0.002 0.000 3.619 11 K HA -0.169 4.151 4.320 -0.000 0.000 0.275 11 K C 0.020 176.619 176.600 -0.002 0.000 0.993 11 K CA 1.474 57.759 56.287 -0.004 0.000 0.787 11 K CB -0.595 31.901 32.500 -0.007 0.000 1.431 11 K HN 0.833 nan 8.250 nan 0.000 0.451 12 E N -3.027 117.173 120.200 0.000 0.000 2.552 12 E HA -0.290 4.060 4.350 -0.000 0.000 0.250 12 E C -0.572 176.031 176.600 0.005 0.000 1.291 12 E CA 1.733 58.134 56.400 0.003 0.000 0.711 12 E CB -1.863 27.838 29.700 0.002 0.000 1.275 12 E HN 0.632 nan 8.360 nan 0.000 0.413 13 A N 0.862 123.684 122.820 0.004 0.000 2.399 13 A HA 0.525 4.845 4.320 -0.000 0.000 0.327 13 A C 0.036 177.625 177.584 0.008 0.000 1.367 13 A CA -0.578 51.462 52.037 0.006 0.000 0.842 13 A CB 1.159 20.161 19.000 0.003 0.000 1.142 13 A HN 0.120 nan 8.150 nan 0.000 0.495 14 V N 2.080 122.001 119.914 0.012 0.000 2.488 14 V HA 0.507 4.627 4.120 -0.000 0.000 0.277 14 V C 0.758 176.862 176.094 0.017 0.000 1.046 14 V CA 0.264 62.573 62.300 0.016 0.000 0.986 14 V CB 0.900 32.737 31.823 0.023 0.000 0.989 14 V HN 0.966 nan 8.190 nan 0.000 0.475 15 A N 5.672 128.502 122.820 0.016 0.000 2.330 15 A HA 0.816 5.136 4.320 -0.000 0.000 0.327 15 A C -0.023 177.575 177.584 0.024 0.000 1.155 15 A CA -0.807 51.240 52.037 0.018 0.000 0.803 15 A CB 0.961 19.971 19.000 0.017 0.000 1.208 15 A HN 0.805 nan 8.150 nan 0.000 0.477 16 R N 2.873 123.404 120.500 0.052 0.000 2.443 16 R HA 0.498 4.838 4.340 -0.000 0.000 0.287 16 R C -1.792 174.545 176.300 0.062 0.000 1.425 16 R CA -0.177 55.994 56.100 0.119 0.000 1.300 16 R CB 0.859 31.272 30.300 0.189 0.000 1.129 16 R HN 0.496 nan 8.270 nan 0.000 0.577 17 V N 5.509 125.372 119.914 -0.086 0.000 2.407 17 V HA 0.445 4.565 4.120 -0.000 0.000 0.278 17 V C -0.429 175.560 176.094 -0.174 0.000 1.037 17 V CA -0.169 62.089 62.300 -0.070 0.000 0.900 17 V CB 0.958 32.733 31.823 -0.081 0.000 0.983 17 V HN 0.469 nan 8.190 nan 0.000 0.459 18 F N 4.928 124.988 119.950 0.184 0.000 2.522 18 F HA 0.739 5.266 4.527 -0.000 0.000 0.324 18 F C -0.116 175.781 175.800 0.162 0.000 1.077 18 F CA -0.740 57.389 58.000 0.214 0.000 0.944 18 F CB 1.786 40.922 39.000 0.226 0.000 1.175 18 F HN 0.174 nan 8.300 nan 0.000 0.468 19 L N 3.487 124.918 121.223 0.347 0.000 2.438 19 L HA 0.617 4.957 4.340 -0.000 0.000 0.270 19 L C -0.815 176.334 176.870 0.465 0.000 0.972 19 L CA -0.637 54.382 54.840 0.297 0.000 0.831 19 L CB 2.339 44.407 42.059 0.015 0.000 1.273 19 L HN 0.625 nan 8.230 nan 0.000 0.405 20 R N 2.942 123.714 120.500 0.453 0.000 2.750 20 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 20 R C -2.691 173.695 176.300 0.143 0.000 0.972 20 R CA -2.064 54.229 56.100 0.322 0.000 0.912 20 R CB 1.976 32.349 30.300 0.122 0.000 1.187 20 R HN 0.211 nan 8.270 nan 0.000 0.464 21 P HA 0.028 nan 4.420 nan 0.000 0.262 21 P C -0.304 176.807 177.300 -0.315 0.000 1.199 21 P CA 0.445 63.158 63.100 -0.645 0.000 0.763 21 P CB 0.879 32.308 31.700 -0.452 0.000 0.790 22 G N 2.822 111.442 108.800 -0.299 0.000 3.206 22 G HA2 0.095 4.055 3.960 -0.000 0.000 0.146 22 G HA3 0.095 4.055 3.960 -0.000 0.000 0.146 22 G C -0.374 174.462 174.900 -0.106 0.000 1.214 22 G CA 0.034 45.051 45.100 -0.139 0.000 1.297 22 G HN 0.490 nan 8.290 nan 0.000 0.659 23 N N -1.079 117.592 118.700 -0.049 0.000 2.677 23 N HA 0.435 5.175 4.740 -0.000 0.000 0.256 23 N C 0.279 175.784 175.510 -0.009 0.000 1.441 23 N CA 0.100 53.132 53.050 -0.031 0.000 0.902 23 N CB 1.120 39.593 38.487 -0.024 0.000 1.540 23 N HN 0.604 nan 8.380 nan 0.000 0.382 24 G N 1.096 109.889 108.800 -0.012 0.000 4.885 24 G HA2 0.350 4.310 3.960 -0.000 0.000 0.263 24 G HA3 0.350 4.310 3.960 -0.000 0.000 0.263 24 G C -0.958 173.919 174.900 -0.039 0.000 1.168 24 G CA -0.141 44.943 45.100 -0.026 0.000 0.906 24 G HN 0.248 nan 8.290 nan 0.000 0.575 25 K N 0.175 120.567 120.400 -0.014 0.000 2.371 25 K HA 0.654 4.974 4.320 -0.000 0.000 0.251 25 K C -1.039 175.577 176.600 0.027 0.000 0.934 25 K CA -0.732 55.555 56.287 0.000 0.000 0.798 25 K CB 3.362 35.871 32.500 0.016 0.000 1.204 25 K HN -0.011 nan 8.250 nan 0.000 0.427 26 V N 1.746 121.688 119.914 0.047 0.000 2.459 26 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 26 V C -0.312 175.850 176.094 0.113 0.000 1.029 26 V CA -0.776 61.582 62.300 0.096 0.000 0.874 26 V CB 1.816 33.728 31.823 0.147 0.000 0.985 26 V HN 0.786 nan 8.190 nan 0.000 0.438 27 T N 3.685 118.328 114.554 0.148 0.000 3.281 27 T HA 0.256 4.606 4.350 -0.000 0.000 0.359 27 T C -0.021 174.719 174.700 0.067 0.000 1.459 27 T CA -0.252 61.948 62.100 0.166 0.000 1.114 27 T CB 0.347 69.414 68.868 0.331 0.000 1.162 27 T HN 0.366 nan 8.240 nan 0.000 0.665 28 V N 4.047 123.962 119.914 0.001 0.000 2.390 28 V HA 0.091 4.211 4.120 -0.000 0.000 0.260 28 V C 1.295 177.302 176.094 -0.146 0.000 1.043 28 V CA -0.310 61.934 62.300 -0.094 0.000 1.047 28 V CB -0.823 30.926 31.823 -0.123 0.000 1.066 28 V HN 0.950 nan 8.190 nan 0.000 0.481 29 N N 3.817 122.385 118.700 -0.221 0.000 2.678 29 N HA -0.232 4.508 4.740 -0.000 0.000 0.249 29 N C 0.891 176.366 175.510 -0.058 0.000 1.119 29 N CA 1.747 54.680 53.050 -0.195 0.000 0.718 29 N CB -0.944 37.420 38.487 -0.206 0.000 1.060 29 N HN 1.404 nan 8.380 nan 0.000 0.552 30 G N -1.957 106.859 108.800 0.026 0.000 2.145 30 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.176 30 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.176 30 G C -0.333 174.609 174.900 0.070 0.000 1.013 30 G CA 0.181 45.337 45.100 0.093 0.000 0.689 30 G HN 0.607 nan 8.290 nan 0.000 0.506 31 Q N -0.696 119.138 119.800 0.056 0.000 2.511 31 Q HA 0.392 4.732 4.340 -0.000 0.000 0.289 31 Q C -1.124 174.908 176.000 0.054 0.000 1.021 31 Q CA -0.989 54.853 55.803 0.065 0.000 0.785 31 Q CB 1.735 30.530 28.738 0.096 0.000 1.472 31 Q HN 0.215 nan 8.270 nan 0.000 0.411 32 D N 0.037 120.470 120.400 0.056 0.000 2.357 32 D HA 0.007 4.647 4.640 -0.000 0.000 0.242 32 D C 0.330 176.627 176.300 -0.006 0.000 1.153 32 D CA 0.154 54.184 54.000 0.049 0.000 0.918 32 D CB 0.742 41.575 40.800 0.055 0.000 1.181 32 D HN 0.435 nan 8.370 nan 0.000 0.435 33 F N 2.461 122.298 119.950 -0.189 0.000 2.046 33 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 33 F C 1.923 177.423 175.800 -0.500 0.000 1.123 33 F CA 1.481 59.215 58.000 -0.443 0.000 1.199 33 F CB -0.078 38.726 39.000 -0.327 0.000 0.972 33 F HN 0.377 nan 8.300 nan 0.000 0.474 34 N N 0.248 118.920 118.700 -0.047 0.000 2.521 34 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 34 N C 1.465 176.993 175.510 0.030 0.000 1.146 34 N CA 0.690 53.741 53.050 0.002 0.000 0.893 34 N CB -0.056 38.501 38.487 0.116 0.000 0.975 34 N HN 0.473 nan 8.380 nan 0.000 0.451 35 E N -0.227 119.986 120.200 0.021 0.000 2.122 35 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 35 E C 1.370 178.052 176.600 0.137 0.000 0.977 35 E CA 0.600 57.044 56.400 0.074 0.000 0.820 35 E CB -0.057 29.688 29.700 0.076 0.000 0.770 35 E HN 0.297 nan 8.360 nan 0.000 0.462 36 Y N -0.808 119.527 120.300 0.059 0.000 2.490 36 Y HA 0.180 4.730 4.550 -0.000 0.000 0.285 36 Y C 0.239 176.360 175.900 0.368 0.000 1.117 36 Y CA 0.605 58.821 58.100 0.194 0.000 1.262 36 Y CB 0.408 39.011 38.460 0.237 0.000 1.043 36 Y HN -0.031 nan 8.280 nan 0.000 0.553 37 F N 1.032 120.937 119.950 -0.077 0.000 2.987 37 F HA 0.201 4.728 4.527 -0.000 0.000 0.302 37 F C 0.414 176.157 175.800 -0.095 0.000 1.221 37 F CA -0.865 57.050 58.000 -0.142 0.000 1.307 37 F CB -0.033 38.810 39.000 -0.262 0.000 1.108 37 F HN -0.203 nan 8.300 nan 0.000 0.521 38 Q N 1.139 120.982 119.800 0.072 0.000 2.257 38 Q HA 0.047 4.387 4.340 -0.000 0.000 0.273 38 Q C 1.277 177.289 176.000 0.020 0.000 1.153 38 Q CA 0.759 56.583 55.803 0.034 0.000 0.922 38 Q CB 0.902 29.639 28.738 -0.002 0.000 1.242 38 Q HN 0.838 nan 8.270 nan 0.000 0.409 39 G N 3.061 111.885 108.800 0.040 0.000 2.205 39 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.269 39 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.269 39 G C 0.346 175.261 174.900 0.024 0.000 0.977 39 G CA 0.402 45.520 45.100 0.031 0.000 0.652 39 G HN 0.527 nan 8.290 nan 0.000 0.539 40 L N 0.237 121.473 121.223 0.022 0.000 2.426 40 L HA 0.256 4.596 4.340 -0.000 0.000 0.271 40 L C 2.058 178.943 176.870 0.025 0.000 1.169 40 L CA -0.661 54.178 54.840 -0.003 0.000 0.836 40 L CB 1.056 43.083 42.059 -0.054 0.000 1.112 40 L HN -0.067 nan 8.230 nan 0.000 0.465 41 V N 1.605 121.525 119.914 0.010 0.000 2.719 41 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 41 V C 2.065 178.179 176.094 0.033 0.000 1.065 41 V CA 1.073 63.389 62.300 0.027 0.000 1.086 41 V CB -0.722 31.109 31.823 0.014 0.000 0.700 41 V HN 0.727 nan 8.190 nan 0.000 0.467 42 R N 0.616 121.110 120.500 -0.009 0.000 2.369 42 R HA 0.147 4.487 4.340 -0.000 0.000 0.200 42 R C 1.982 178.284 176.300 0.004 0.000 1.046 42 R CA 0.821 56.902 56.100 -0.032 0.000 1.057 42 R CB -0.975 29.256 30.300 -0.115 0.000 0.888 42 R HN 0.563 nan 8.270 nan 0.000 0.474 43 A N 0.833 123.723 122.820 0.116 0.000 1.841 43 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 43 A C 2.085 179.951 177.584 0.471 0.000 1.195 43 A CA 1.668 53.911 52.037 0.344 0.000 0.611 43 A CB -0.595 18.600 19.000 0.324 0.000 0.835 43 A HN 0.183 nan 8.150 nan 0.000 0.443 44 V N -2.341 117.775 119.914 0.337 0.000 3.383 44 V HA 0.143 4.263 4.120 -0.000 0.000 0.272 44 V C 2.250 178.498 176.094 0.255 0.000 1.181 44 V CA 1.240 63.724 62.300 0.306 0.000 1.171 44 V CB -1.539 30.395 31.823 0.185 0.000 0.800 44 V HN 0.518 nan 8.190 nan 0.000 0.515 45 A N 0.792 123.752 122.820 0.232 0.000 2.019 45 A HA 0.322 4.642 4.320 -0.000 0.000 0.219 45 A C 1.926 179.646 177.584 0.227 0.000 1.164 45 A CA 1.379 53.523 52.037 0.177 0.000 0.644 45 A CB -0.492 18.573 19.000 0.109 0.000 0.805 45 A HN 1.111 nan 8.150 nan 0.000 0.449 46 A N -0.745 122.286 122.820 0.351 0.000 3.293 46 A HA 0.617 4.937 4.320 -0.000 0.000 0.282 46 A C 0.474 178.251 177.584 0.322 0.000 1.394 46 A CA -0.110 52.152 52.037 0.376 0.000 1.118 46 A CB -0.183 19.121 19.000 0.506 0.000 1.133 46 A HN 0.435 nan 8.150 nan 0.000 0.627 47 L N -1.082 120.253 121.223 0.187 0.000 4.114 47 L HA 0.145 4.485 4.340 -0.000 0.000 0.398 47 L C 1.526 178.431 176.870 0.059 0.000 1.159 47 L CA 0.668 55.541 54.840 0.054 0.000 1.399 47 L CB -0.034 42.016 42.059 -0.015 0.000 1.605 47 L HN 0.621 nan 8.230 nan 0.000 0.629 48 E N 1.877 122.149 120.200 0.120 0.000 2.051 48 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 48 E C -0.882 175.798 176.600 0.134 0.000 0.991 48 E CA 1.920 58.405 56.400 0.142 0.000 0.799 48 E CB -0.485 29.333 29.700 0.196 0.000 0.748 48 E HN 0.297 nan 8.360 nan 0.000 0.449 49 P HA -0.143 nan 4.420 nan 0.000 0.225 49 P C 1.383 178.629 177.300 -0.090 0.000 1.148 49 P CA 0.938 63.969 63.100 -0.114 0.000 0.779 49 P CB 0.055 31.453 31.700 -0.503 0.000 0.780 50 L N -1.066 120.125 121.223 -0.053 0.000 2.270 50 L HA 0.054 4.394 4.340 -0.000 0.000 0.210 50 L C 2.281 179.152 176.870 0.002 0.000 1.104 50 L CA 0.795 55.608 54.840 -0.046 0.000 0.804 50 L CB -0.107 41.916 42.059 -0.060 0.000 0.937 50 L HN -0.171 nan 8.230 nan 0.000 0.450 51 R N -0.368 120.145 120.500 0.022 0.000 2.339 51 R HA 0.023 4.363 4.340 -0.000 0.000 0.199 51 R C 2.030 178.358 176.300 0.047 0.000 1.018 51 R CA 0.713 56.835 56.100 0.036 0.000 1.036 51 R CB -0.293 30.032 30.300 0.043 0.000 0.899 51 R HN 0.311 nan 8.270 nan 0.000 0.473 52 A N -0.258 122.594 122.820 0.054 0.000 1.940 52 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 52 A C 1.709 179.324 177.584 0.052 0.000 1.176 52 A CA 1.748 53.823 52.037 0.063 0.000 0.631 52 A CB 0.058 19.106 19.000 0.081 0.000 0.814 52 A HN 0.162 nan 8.150 nan 0.000 0.446 53 V N -1.029 118.927 119.914 0.071 0.000 3.604 53 V HA 0.142 4.262 4.120 -0.000 0.000 0.277 53 V C 0.076 176.203 176.094 0.055 0.000 1.399 53 V CA 0.402 62.742 62.300 0.068 0.000 1.034 53 V CB -0.372 31.529 31.823 0.129 0.000 0.824 53 V HN 0.667 nan 8.190 nan 0.000 0.439 54 D N 1.374 121.804 120.400 0.050 0.000 4.669 54 D HA -0.065 4.575 4.640 -0.000 0.000 0.240 54 D C -0.597 175.727 176.300 0.040 0.000 1.111 54 D CA 0.945 54.968 54.000 0.038 0.000 1.179 54 D CB -0.801 40.016 40.800 0.029 0.000 0.750 54 D HN 0.841 nan 8.370 nan 0.000 0.360 55 A N 3.981 126.823 122.820 0.036 0.000 2.372 55 A HA 0.319 4.639 4.320 -0.000 0.000 0.309 55 A C 0.226 177.826 177.584 0.026 0.000 1.013 55 A CA 0.031 52.088 52.037 0.033 0.000 0.978 55 A CB 0.319 19.349 19.000 0.048 0.000 1.174 55 A HN 0.407 nan 8.150 nan 0.000 0.357 56 L N 2.667 123.894 121.223 0.006 0.000 2.162 56 L HA 0.273 4.613 4.340 -0.000 0.000 0.205 56 L C 1.720 178.587 176.870 -0.005 0.000 1.086 56 L CA 1.531 56.362 54.840 -0.016 0.000 0.778 56 L CB 0.221 42.257 42.059 -0.038 0.000 0.928 56 L HN 0.930 nan 8.230 nan 0.000 0.446 57 G N -0.479 108.322 108.800 0.002 0.000 3.101 57 G HA2 0.190 4.150 3.960 -0.000 0.000 0.272 57 G HA3 0.190 4.150 3.960 -0.000 0.000 0.272 57 G C 0.613 175.516 174.900 0.005 0.000 0.801 57 G CA -0.280 44.819 45.100 -0.002 0.000 1.978 57 G HN 0.284 nan 8.290 nan 0.000 0.591 58 R N 0.201 120.724 120.500 0.038 0.000 2.342 58 R HA 0.282 4.622 4.340 -0.000 0.000 0.179 58 R C -0.477 175.773 176.300 -0.084 0.000 0.989 58 R CA 0.152 56.279 56.100 0.045 0.000 1.125 58 R CB 0.579 31.035 30.300 0.260 0.000 1.211 58 R HN 0.367 nan 8.270 nan 0.000 0.568 59 F N 1.305 121.215 119.950 -0.065 0.000 2.520 59 F HA 0.263 4.790 4.527 -0.000 0.000 0.322 59 F C -0.143 175.641 175.800 -0.027 0.000 1.103 59 F CA -1.232 56.734 58.000 -0.056 0.000 0.926 59 F CB 1.530 40.481 39.000 -0.080 0.000 1.154 59 F HN -0.144 nan 8.300 nan 0.000 0.453 60 D N 2.437 122.913 120.400 0.126 0.000 2.348 60 D HA 0.420 5.060 4.640 -0.000 0.000 0.253 60 D C -0.797 175.607 176.300 0.174 0.000 1.161 60 D CA 0.259 54.322 54.000 0.105 0.000 0.876 60 D CB 1.294 42.123 40.800 0.050 0.000 1.160 60 D HN 0.618 nan 8.370 nan 0.000 0.459 61 A N 4.298 127.211 122.820 0.156 0.000 2.318 61 A HA 0.467 4.787 4.320 -0.000 0.000 0.324 61 A C -1.512 176.226 177.584 0.257 0.000 1.170 61 A CA -0.658 51.493 52.037 0.190 0.000 0.810 61 A CB 0.926 20.000 19.000 0.124 0.000 1.198 61 A HN 0.575 nan 8.150 nan 0.000 0.484 62 Y N 2.446 122.830 120.300 0.141 0.000 2.315 62 Y HA 0.628 5.178 4.550 -0.000 0.000 0.324 62 Y C -1.661 174.368 175.900 0.216 0.000 1.062 62 Y CA -0.974 57.200 58.100 0.122 0.000 1.159 62 Y CB 1.188 39.681 38.460 0.055 0.000 1.145 62 Y HN 0.536 nan 8.280 nan 0.000 0.442 63 I N 4.751 125.185 120.570 -0.226 0.000 2.466 63 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 63 I C -0.376 175.599 176.117 -0.237 0.000 1.026 63 I CA -0.431 60.819 61.300 -0.084 0.000 1.078 63 I CB 2.433 40.446 38.000 0.021 0.000 1.249 63 I HN 0.542 nan 8.210 nan 0.000 0.429 64 T N 5.612 120.116 114.554 -0.083 0.000 2.747 64 T HA 0.473 4.823 4.350 -0.000 0.000 0.301 64 T C -0.486 174.199 174.700 -0.026 0.000 0.952 64 T CA -0.338 61.715 62.100 -0.078 0.000 0.983 64 T CB 0.575 69.453 68.868 0.017 0.000 0.930 64 T HN 0.349 nan 8.240 nan 0.000 0.494 65 V N 4.737 124.607 119.914 -0.074 0.000 2.638 65 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 65 V C -0.561 175.491 176.094 -0.070 0.000 1.052 65 V CA -0.576 61.693 62.300 -0.053 0.000 0.885 65 V CB 1.950 33.746 31.823 -0.045 0.000 0.999 65 V HN 0.903 nan 8.190 nan 0.000 0.424 66 R N 3.178 123.662 120.500 -0.027 0.000 3.720 66 R HA 0.758 5.098 4.340 -0.000 0.000 0.258 66 R C 0.231 176.535 176.300 0.008 0.000 1.014 66 R CA 0.034 56.128 56.100 -0.010 0.000 0.849 66 R CB 1.201 31.497 30.300 -0.007 0.000 1.669 66 R HN 1.702 nan 8.270 nan 0.000 0.399 67 G N -0.593 108.215 108.800 0.014 0.000 2.568 67 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.222 67 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.222 67 G C 0.687 175.596 174.900 0.016 0.000 1.321 67 G CA 0.116 45.224 45.100 0.014 0.000 0.893 67 G HN 1.109 nan 8.290 nan 0.000 0.569 68 G N -0.193 108.613 108.800 0.010 0.000 3.889 68 G HA2 0.329 4.289 3.960 -0.000 0.000 0.260 68 G HA3 0.329 4.289 3.960 -0.000 0.000 0.260 68 G C 1.564 176.469 174.900 0.009 0.000 0.899 68 G CA 2.844 47.947 45.100 0.005 0.000 0.756 68 G HN 2.677 nan 8.290 nan 0.000 1.407 69 G N -3.579 105.225 108.800 0.008 0.000 2.451 69 G HA2 0.490 4.450 3.960 -0.000 0.000 0.292 69 G HA3 0.490 4.450 3.960 -0.000 0.000 0.292 69 G C 0.149 175.048 174.900 -0.001 0.000 1.427 69 G CA 0.452 45.558 45.100 0.010 0.000 0.792 69 G HN 0.406 nan 8.290 nan 0.000 0.498 70 K N 0.058 120.450 120.400 -0.013 0.000 2.057 70 K HA -0.265 4.055 4.320 -0.000 0.000 0.230 70 K C 2.729 179.251 176.600 -0.130 0.000 0.885 70 K CA 2.711 58.956 56.287 -0.071 0.000 1.000 70 K CB -0.987 31.413 32.500 -0.167 0.000 0.664 70 K HN 0.477 nan 8.250 nan 0.000 0.621 71 S N -0.793 114.819 115.700 -0.146 0.000 2.370 71 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 71 S C 2.036 176.579 174.600 -0.094 0.000 1.033 71 S CA 1.698 59.808 58.200 -0.149 0.000 1.011 71 S CB -0.790 62.343 63.200 -0.111 0.000 0.852 71 S HN 0.535 nan 8.310 nan 0.000 0.457 72 G N 0.115 108.880 108.800 -0.059 0.000 2.448 72 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 72 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 72 G C 1.428 176.314 174.900 -0.022 0.000 1.127 72 G CA 0.653 45.734 45.100 -0.032 0.000 0.766 72 G HN 0.618 nan 8.290 nan 0.000 0.552 73 Q N -0.430 119.355 119.800 -0.025 0.000 2.137 73 Q HA 0.162 4.502 4.340 -0.000 0.000 0.198 73 Q C 2.494 178.485 176.000 -0.015 0.000 0.960 73 Q CA 0.509 56.307 55.803 -0.009 0.000 0.847 73 Q CB -0.045 28.700 28.738 0.012 0.000 0.915 73 Q HN 0.493 nan 8.270 nan 0.000 0.448 74 I N 1.729 122.249 120.570 -0.083 0.000 2.202 74 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 74 I C 1.807 177.930 176.117 0.010 0.000 1.091 74 I CA 1.498 62.727 61.300 -0.118 0.000 1.368 74 I CB -0.337 37.403 38.000 -0.432 0.000 1.058 74 I HN 0.301 nan 8.210 nan 0.000 0.410 75 D N 1.251 121.649 120.400 -0.003 0.000 2.269 75 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 75 D C 1.931 178.266 176.300 0.057 0.000 0.963 75 D CA 1.096 55.120 54.000 0.041 0.000 0.864 75 D CB -0.264 40.547 40.800 0.018 0.000 0.936 75 D HN 0.286 nan 8.370 nan 0.000 0.505 76 A N 0.447 123.289 122.820 0.037 0.000 2.014 76 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 76 A C 2.274 179.884 177.584 0.043 0.000 1.163 76 A CA 0.670 52.727 52.037 0.034 0.000 0.652 76 A CB -0.727 18.283 19.000 0.017 0.000 0.808 76 A HN 0.291 nan 8.150 nan 0.000 0.449 77 I N -0.393 120.218 120.570 0.069 0.000 2.226 77 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 77 I C 2.540 178.711 176.117 0.090 0.000 1.100 77 I CA 1.501 62.856 61.300 0.093 0.000 1.374 77 I CB -0.172 37.936 38.000 0.180 0.000 1.057 77 I HN 0.269 nan 8.210 nan 0.000 0.413 78 K N 0.976 121.451 120.400 0.125 0.000 2.097 78 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 78 K C 2.094 178.761 176.600 0.112 0.000 1.049 78 K CA 1.304 57.675 56.287 0.141 0.000 0.933 78 K CB -0.015 32.607 32.500 0.202 0.000 0.717 78 K HN 0.227 nan 8.250 nan 0.000 0.442 79 L N 0.354 121.647 121.223 0.115 0.000 2.201 79 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 79 L C 2.412 179.261 176.870 -0.036 0.000 1.105 79 L CA 1.788 56.687 54.840 0.099 0.000 0.775 79 L CB -1.497 40.611 42.059 0.083 0.000 0.913 79 L HN 0.316 nan 8.230 nan 0.000 0.440 80 G N -0.194 108.568 108.800 -0.064 0.000 2.394 80 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.215 80 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.215 80 G C 1.693 176.484 174.900 -0.182 0.000 1.165 80 G CA 0.368 45.379 45.100 -0.149 0.000 0.784 80 G HN 0.349 nan 8.290 nan 0.000 0.535 81 I N 1.573 122.058 120.570 -0.141 0.000 2.361 81 I HA -0.156 4.014 4.170 -0.000 0.000 0.251 81 I C 3.201 179.145 176.117 -0.288 0.000 1.133 81 I CA 0.959 62.148 61.300 -0.185 0.000 1.413 81 I CB -0.136 37.784 38.000 -0.132 0.000 1.073 81 I HN 0.223 nan 8.210 nan 0.000 0.424 82 A N 0.768 123.367 122.820 -0.369 0.000 1.898 82 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 82 A C 2.446 179.843 177.584 -0.312 0.000 1.181 82 A CA 1.584 53.299 52.037 -0.536 0.000 0.620 82 A CB -0.548 17.937 19.000 -0.859 0.000 0.819 82 A HN 0.351 nan 8.150 nan 0.000 0.442 83 R N -0.441 119.919 120.500 -0.234 0.000 2.148 83 R HA 0.046 4.386 4.340 -0.000 0.000 0.223 83 R C 2.025 178.199 176.300 -0.209 0.000 1.088 83 R CA 1.118 57.099 56.100 -0.199 0.000 0.985 83 R CB -0.300 29.871 30.300 -0.214 0.000 0.880 83 R HN 0.424 nan 8.270 nan 0.000 0.451 84 A N 0.404 123.085 122.820 -0.232 0.000 2.066 84 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 84 A C 1.847 179.304 177.584 -0.211 0.000 1.157 84 A CA 0.687 52.608 52.037 -0.192 0.000 0.670 84 A CB -0.235 18.647 19.000 -0.197 0.000 0.804 84 A HN 0.359 nan 8.150 nan 0.000 0.453 85 L N -0.474 120.604 121.223 -0.241 0.000 2.313 85 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 85 L C 2.153 178.906 176.870 -0.196 0.000 1.119 85 L CA 1.170 55.868 54.840 -0.238 0.000 0.809 85 L CB -0.069 41.845 42.059 -0.241 0.000 0.933 85 L HN 0.144 nan 8.230 nan 0.000 0.449 86 V N -0.907 118.919 119.914 -0.147 0.000 2.453 86 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 86 V C 2.486 178.537 176.094 -0.072 0.000 1.048 86 V CA 1.339 63.580 62.300 -0.098 0.000 1.049 86 V CB -0.616 31.163 31.823 -0.073 0.000 0.672 86 V HN 0.458 nan 8.190 nan 0.000 0.457 87 Q N -0.929 118.848 119.800 -0.040 0.000 2.083 87 Q HA -0.168 4.172 4.340 -0.000 0.000 0.198 87 Q C 2.186 178.242 176.000 0.092 0.000 0.969 87 Q CA 1.755 57.597 55.803 0.065 0.000 0.838 87 Q CB -0.331 28.500 28.738 0.156 0.000 0.900 87 Q HN 0.757 nan 8.270 nan 0.000 0.436 88 Y N 1.355 121.497 120.300 -0.262 0.000 2.206 88 Y HA -0.005 4.545 4.550 -0.000 0.000 0.292 88 Y C 0.204 175.881 175.900 -0.371 0.000 1.123 88 Y CA 0.870 58.640 58.100 -0.551 0.000 1.142 88 Y CB 0.335 38.178 38.460 -1.028 0.000 1.006 88 Y HN -0.009 nan 8.280 nan 0.000 0.518 89 N N 1.913 120.291 118.700 -0.537 0.000 2.746 89 N HA 0.219 4.959 4.740 -0.000 0.000 0.250 89 N C -2.726 172.613 175.510 -0.286 0.000 1.146 89 N CA -1.538 51.135 53.050 -0.628 0.000 0.828 89 N CB 1.115 38.837 38.487 -1.275 0.000 1.158 89 N HN 0.188 nan 8.380 nan 0.000 0.519 90 P HA 0.092 nan 4.420 nan 0.000 0.254 90 P C -0.564 176.732 177.300 -0.007 0.000 1.631 90 P CA 0.261 63.326 63.100 -0.058 0.000 0.861 90 P CB -0.424 31.254 31.700 -0.037 0.000 1.663 91 D N -4.026 116.399 120.400 0.042 0.000 2.615 91 D HA -0.002 4.638 4.640 -0.000 0.000 0.274 91 D C -0.079 176.369 176.300 0.247 0.000 1.512 91 D CA -0.370 53.699 54.000 0.115 0.000 0.803 91 D CB -0.861 39.994 40.800 0.091 0.000 1.182 91 D HN 0.085 nan 8.370 nan 0.000 0.473 92 Y N 0.653 120.915 120.300 -0.063 0.000 2.897 92 Y HA 0.327 4.877 4.550 -0.000 0.000 0.372 92 Y C 1.674 177.559 175.900 -0.026 0.000 1.034 92 Y CA -0.852 57.217 58.100 -0.052 0.000 1.627 92 Y CB 0.454 38.870 38.460 -0.073 0.000 1.474 92 Y HN -0.101 nan 8.280 nan 0.000 0.517 93 R N 1.037 121.588 120.500 0.084 0.000 2.193 93 R HA 0.027 4.367 4.340 -0.000 0.000 0.213 93 R C 1.880 178.197 176.300 0.030 0.000 1.055 93 R CA 0.973 57.106 56.100 0.055 0.000 0.995 93 R CB -0.121 30.201 30.300 0.037 0.000 0.893 93 R HN 0.349 nan 8.270 nan 0.000 0.459 94 A N -0.243 122.571 122.820 -0.011 0.000 2.261 94 A HA 0.060 4.380 4.320 -0.000 0.000 0.208 94 A C 1.147 178.716 177.584 -0.026 0.000 1.223 94 A CA 0.688 52.707 52.037 -0.031 0.000 0.833 94 A CB -0.064 18.895 19.000 -0.068 0.000 0.830 94 A HN 0.101 nan 8.150 nan 0.000 0.483 95 K N -2.132 118.274 120.400 0.011 0.000 2.631 95 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 95 K C 1.328 178.010 176.600 0.136 0.000 1.481 95 K CA 0.136 56.451 56.287 0.047 0.000 1.087 95 K CB -0.380 32.134 32.500 0.022 0.000 1.502 95 K HN 0.356 nan 8.250 nan 0.000 0.560 96 L N 2.321 123.639 121.223 0.159 0.000 2.044 96 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 96 L C 2.375 179.414 176.870 0.282 0.000 1.075 96 L CA 1.877 56.892 54.840 0.292 0.000 0.747 96 L CB -0.214 41.951 42.059 0.177 0.000 0.903 96 L HN -0.028 nan 8.230 nan 0.000 0.435 97 K N 0.020 120.503 120.400 0.138 0.000 2.025 97 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 97 K C -0.636 175.981 176.600 0.028 0.000 1.049 97 K CA 1.617 57.947 56.287 0.072 0.000 0.933 97 K CB -1.437 31.089 32.500 0.044 0.000 0.714 97 K HN 0.189 nan 8.250 nan 0.000 0.438 98 P HA -0.108 nan 4.420 nan 0.000 0.220 98 P C 0.698 177.986 177.300 -0.021 0.000 1.148 98 P CA 0.832 63.933 63.100 0.002 0.000 0.803 98 P CB 0.151 31.858 31.700 0.010 0.000 0.782 99 L N -2.107 119.115 121.223 -0.002 0.000 2.592 99 L HA 0.262 4.602 4.340 -0.000 0.000 0.227 99 L C 0.776 177.403 176.870 -0.406 0.000 1.127 99 L CA 0.846 55.626 54.840 -0.099 0.000 0.884 99 L CB -1.525 40.593 42.059 0.098 0.000 1.065 99 L HN 0.126 nan 8.230 nan 0.000 0.457 100 G N 1.007 109.645 108.800 -0.269 0.000 2.587 100 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.245 100 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.245 100 G C -0.331 174.234 174.900 -0.559 0.000 0.959 100 G CA -0.310 44.604 45.100 -0.309 0.000 1.268 100 G HN 0.290 nan 8.290 nan 0.000 0.448 101 F N 1.993 121.938 119.950 -0.008 0.000 2.542 101 F HA 0.482 5.009 4.527 -0.000 0.000 0.323 101 F C 0.727 176.517 175.800 -0.018 0.000 1.411 101 F CA -0.734 57.258 58.000 -0.013 0.000 1.124 101 F CB 0.721 39.712 39.000 -0.015 0.000 1.331 101 F HN 0.509 nan 8.300 nan 0.000 0.560 102 L N -1.143 120.126 121.223 0.077 0.000 2.516 102 L HA 0.950 5.290 4.340 -0.000 0.000 0.267 102 L C -0.774 176.105 176.870 0.016 0.000 0.957 102 L CA -0.708 54.160 54.840 0.047 0.000 0.860 102 L CB 1.936 44.016 42.059 0.035 0.000 1.265 102 L HN 0.167 nan 8.230 nan 0.000 0.403 103 T N 0.061 114.625 114.554 0.016 0.000 0.548 103 T HA -0.098 4.252 4.350 -0.000 0.000 0.774 103 T C 0.380 175.084 174.700 0.008 0.000 0.992 103 T CA -0.081 62.023 62.100 0.005 0.000 4.075 103 T CB -0.037 68.828 68.868 -0.005 0.000 2.303 103 T HN 0.957 nan 8.240 nan 0.000 0.398 104 R N 0.845 121.347 120.500 0.004 0.000 2.127 104 R HA 0.022 4.362 4.340 -0.000 0.000 0.217 104 R C -0.498 175.802 176.300 -0.000 0.000 1.074 104 R CA 1.269 57.371 56.100 0.004 0.000 0.991 104 R CB 0.064 30.365 30.300 0.002 0.000 0.895 104 R HN 0.815 nan 8.270 nan 0.000 0.450 105 D N -0.838 119.559 120.400 -0.005 0.000 3.992 105 D HA -0.116 4.524 4.640 -0.000 0.000 0.250 105 D C -1.003 175.293 176.300 -0.008 0.000 1.040 105 D CA 0.876 54.870 54.000 -0.009 0.000 1.125 105 D CB -0.970 39.823 40.800 -0.012 0.000 0.900 105 D HN 0.382 nan 8.370 nan 0.000 0.410 106 A N 2.863 125.679 122.820 -0.007 0.000 2.958 106 A HA 0.074 4.394 4.320 -0.000 0.000 0.247 106 A C 1.088 178.667 177.584 -0.008 0.000 1.679 106 A CA 0.094 52.127 52.037 -0.007 0.000 1.345 106 A CB -0.062 18.935 19.000 -0.006 0.000 1.013 106 A HN 0.292 nan 8.150 nan 0.000 0.641 107 R N 0.652 121.147 120.500 -0.009 0.000 3.472 107 R HA 0.341 4.681 4.340 -0.000 0.000 0.322 107 R C -0.532 175.762 176.300 -0.010 0.000 1.330 107 R CA 0.066 56.160 56.100 -0.010 0.000 1.387 107 R CB 0.055 30.348 30.300 -0.013 0.000 1.446 107 R HN 0.491 nan 8.270 nan 0.000 0.628 108 V N -3.968 115.940 119.914 -0.009 0.000 3.103 108 V HA 0.474 4.594 4.120 -0.000 0.000 0.311 108 V C 0.373 176.461 176.094 -0.009 0.000 1.322 108 V CA -1.193 61.102 62.300 -0.009 0.000 1.063 108 V CB 1.432 33.249 31.823 -0.009 0.000 1.090 108 V HN -0.137 nan 8.190 nan 0.000 0.462 109 V N 2.640 122.549 119.914 -0.009 0.000 2.540 109 V HA 0.120 4.240 4.120 -0.000 0.000 0.297 109 V C 1.542 177.629 176.094 -0.011 0.000 1.024 109 V CA 0.907 63.201 62.300 -0.009 0.000 1.105 109 V CB 0.050 31.868 31.823 -0.009 0.000 0.938 109 V HN 1.146 nan 8.190 nan 0.000 0.482 110 E N 5.630 125.822 120.200 -0.014 0.000 2.110 110 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 110 E C 0.873 177.459 176.600 -0.023 0.000 0.950 110 E CA 0.255 56.645 56.400 -0.017 0.000 0.840 110 E CB 0.800 30.489 29.700 -0.019 0.000 0.809 110 E HN 0.614 nan 8.360 nan 0.000 0.465 111 R N -0.187 120.297 120.500 -0.027 0.000 2.664 111 R HA 0.256 4.596 4.340 -0.000 0.000 0.260 111 R C -1.587 174.691 176.300 -0.037 0.000 1.062 111 R CA -0.578 55.499 56.100 -0.037 0.000 0.902 111 R CB 1.672 31.938 30.300 -0.057 0.000 1.258 111 R HN 0.005 nan 8.270 nan 0.000 0.465 112 K N 2.799 123.178 120.400 -0.034 0.000 2.143 112 K HA 0.325 4.645 4.320 -0.000 0.000 0.272 112 K C -0.938 175.618 176.600 -0.073 0.000 1.001 112 K CA -0.352 55.921 56.287 -0.024 0.000 0.915 112 K CB 1.052 33.556 32.500 0.007 0.000 1.047 112 K HN 0.358 nan 8.250 nan 0.000 0.458 113 K N 1.630 121.977 120.400 -0.087 0.000 2.313 113 K HA 0.267 4.587 4.320 -0.000 0.000 0.235 113 K C -1.202 175.330 176.600 -0.113 0.000 1.035 113 K CA -0.650 55.510 56.287 -0.212 0.000 0.868 113 K CB 0.736 33.089 32.500 -0.244 0.000 1.232 113 K HN 0.462 nan 8.250 nan 0.000 0.459 114 Y N 0.222 120.511 120.300 -0.018 0.000 2.569 114 Y HA 0.365 4.915 4.550 -0.000 0.000 0.332 114 Y C 0.960 176.820 175.900 -0.067 0.000 1.120 114 Y CA -0.188 57.893 58.100 -0.033 0.000 1.416 114 Y CB -0.470 37.976 38.460 -0.023 0.000 1.210 114 Y HN 0.704 nan 8.280 nan 0.000 0.528 115 G N 2.955 111.795 108.800 0.066 0.000 2.593 115 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.237 115 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.237 115 G C -0.427 174.370 174.900 -0.171 0.000 1.312 115 G CA -0.487 44.562 45.100 -0.085 0.000 0.896 115 G HN 1.108 nan 8.290 nan 0.000 0.574 116 K N 0.669 120.972 120.400 -0.162 0.000 4.756 116 K HA -0.276 4.044 4.320 -0.000 0.000 0.273 116 K C 1.119 177.675 176.600 -0.074 0.000 0.695 116 K CA 1.593 57.814 56.287 -0.109 0.000 0.712 116 K CB -1.235 31.250 32.500 -0.025 0.000 2.076 116 K HN 0.756 nan 8.250 nan 0.000 0.384 117 H N 1.572 120.648 119.070 0.010 0.000 2.261 117 H HA -0.168 4.388 4.556 -0.000 0.000 0.290 117 H C 1.361 176.687 175.328 -0.004 0.000 1.081 117 H CA 2.024 58.074 56.048 0.003 0.000 1.196 117 H CB -0.023 29.739 29.762 0.001 0.000 1.350 117 H HN 0.485 nan 8.280 nan 0.000 0.498 118 K N 0.780 121.264 120.400 0.141 0.000 2.878 118 K HA 0.132 4.452 4.320 -0.000 0.000 0.242 118 K C 0.846 177.467 176.600 0.035 0.000 0.985 118 K CA 0.497 56.824 56.287 0.068 0.000 1.168 118 K CB -0.172 32.361 32.500 0.054 0.000 0.993 118 K HN 0.435 nan 8.250 nan 0.000 0.476 119 A N 0.174 123.009 122.820 0.025 0.000 3.275 119 A HA -0.283 4.037 4.320 -0.000 0.000 0.241 119 A C 1.038 178.625 177.584 0.006 0.000 0.607 119 A CA 1.830 53.868 52.037 0.001 0.000 1.181 119 A CB -0.914 18.082 19.000 -0.007 0.000 1.304 119 A HN 0.571 nan 8.150 nan 0.000 0.682 120 R N -1.526 118.983 120.500 0.016 0.000 2.661 120 R HA 0.335 4.675 4.340 -0.000 0.000 0.429 120 R C 0.249 176.563 176.300 0.024 0.000 1.044 120 R CA 0.056 56.167 56.100 0.017 0.000 1.065 120 R CB 0.629 30.937 30.300 0.014 0.000 1.377 120 R HN 0.397 nan 8.270 nan 0.000 0.600 121 R N 1.381 121.897 120.500 0.027 0.000 2.585 121 R HA 0.377 4.717 4.340 -0.000 0.000 0.278 121 R C -0.839 175.470 176.300 0.016 0.000 1.663 121 R CA -0.215 55.905 56.100 0.033 0.000 1.592 121 R CB 0.899 31.230 30.300 0.051 0.000 1.200 121 R HN 0.206 nan 8.270 nan 0.000 0.611 122 A N 3.516 126.344 122.820 0.012 0.000 2.531 122 A HA 0.222 4.542 4.320 -0.000 0.000 0.236 122 A C -1.828 175.739 177.584 -0.028 0.000 1.062 122 A CA -0.806 51.224 52.037 -0.011 0.000 0.760 122 A CB -0.175 18.838 19.000 0.022 0.000 0.995 122 A HN 0.469 nan 8.150 nan 0.000 0.501 123 P HA 0.072 nan 4.420 nan 0.000 0.262 123 P C -0.441 176.782 177.300 -0.128 0.000 1.199 123 P CA 0.181 63.224 63.100 -0.095 0.000 0.763 123 P CB 0.178 31.798 31.700 -0.134 0.000 0.790 124 Q N 2.795 122.563 119.800 -0.054 0.000 2.421 124 Q HA 0.168 4.508 4.340 -0.000 0.000 0.255 124 Q C -0.474 175.497 176.000 -0.047 0.000 1.013 124 Q CA -0.121 55.688 55.803 0.009 0.000 0.895 124 Q CB 0.119 28.891 28.738 0.057 0.000 1.271 124 Q HN 0.338 nan 8.270 nan 0.000 0.460 125 Y N 0.533 120.834 120.300 0.001 0.000 2.314 125 Y HA 0.357 4.907 4.550 -0.000 0.000 0.359 125 Y C 0.966 176.867 175.900 0.002 0.000 1.360 125 Y CA 0.136 58.236 58.100 0.000 0.000 1.697 125 Y CB 0.924 39.384 38.460 -0.001 0.000 1.630 125 Y HN 0.989 nan 8.280 nan 0.000 0.583 126 S N -0.939 114.877 115.700 0.194 0.000 2.998 126 S HA 0.475 4.945 4.470 -0.000 0.000 0.321 126 S C -1.492 173.158 174.600 0.084 0.000 1.171 126 S CA -1.304 56.957 58.200 0.102 0.000 0.882 126 S CB 0.785 64.022 63.200 0.062 0.000 1.301 126 S HN 0.480 nan 8.310 nan 0.000 0.629 127 K N 1.053 121.484 120.400 0.051 0.000 2.338 127 K HA 0.502 4.822 4.320 -0.000 0.000 0.290 127 K C -0.111 176.510 176.600 0.035 0.000 1.069 127 K CA -0.445 55.863 56.287 0.035 0.000 0.941 127 K CB 0.330 32.843 32.500 0.023 0.000 1.023 127 K HN 0.452 nan 8.250 nan 0.000 0.477 128 R N 0.000 120.520 120.500 0.033 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.119 56.100 0.032 0.000 0.921 128 R CB 0.000 30.331 30.300 0.052 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535