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 2d6p_1_B DATA FIRST_RESID 3 DATA SEQUENCE LFSAQSPYIN PIIPFTGPIQ GGLQEGLQVT LQGTTKSFAQ RFVVNFQNSF DATA SEQUENCE NGNDIAFHFN PRFEEGGYVV CNTKQNGQWG PEERKMQMPF QKGMPFELCF DATA SEQUENCE LVQRSEFKVM VNKKFFVQYQ HRVPYHLVDT IAVSGCLKLS FITFQTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.530 176.870 -0.566 0.000 1.165 3 L CA 0.000 54.624 54.840 -0.361 0.000 0.813 3 L CB 0.000 41.952 42.059 -0.178 0.000 0.961 4 F N -0.059 119.926 119.950 0.059 0.000 2.579 4 F HA 0.507 5.034 4.527 -0.001 0.000 0.324 4 F C 0.752 176.597 175.800 0.075 0.000 1.058 4 F CA -0.945 57.088 58.000 0.055 0.000 0.944 4 F CB 2.200 41.227 39.000 0.044 0.000 1.245 4 F HN 0.150 nan 8.300 nan 0.000 0.477 5 S N 1.133 116.990 115.700 0.262 0.000 2.642 5 S HA 0.374 4.843 4.470 -0.001 0.000 0.309 5 S C 0.844 175.535 174.600 0.153 0.000 1.125 5 S CA -0.375 57.939 58.200 0.190 0.000 1.055 5 S CB 0.580 63.862 63.200 0.136 0.000 1.157 5 S HN 0.733 nan 8.310 nan 0.000 0.513 6 A N 3.214 126.127 122.820 0.154 0.000 2.168 6 A HA 0.063 4.383 4.320 -0.001 0.000 0.215 6 A C 0.870 178.456 177.584 0.003 0.000 1.152 6 A CA 0.732 52.817 52.037 0.080 0.000 0.716 6 A CB 0.056 19.109 19.000 0.090 0.000 0.794 6 A HN 0.689 nan 8.150 nan 0.000 0.465 7 Q N -0.184 119.622 119.800 0.010 0.000 2.353 7 Q HA 0.413 4.752 4.340 -0.001 0.000 0.275 7 Q C -1.007 175.012 176.000 0.032 0.000 1.029 7 Q CA -0.457 55.286 55.803 -0.099 0.000 0.848 7 Q CB 1.731 30.178 28.738 -0.484 0.000 1.390 7 Q HN 0.309 nan 8.270 nan 0.000 0.401 8 S N 2.958 118.641 115.700 -0.029 0.000 2.549 8 S HA 0.429 4.899 4.470 -0.001 0.000 0.279 8 S C -2.363 172.222 174.600 -0.025 0.000 1.321 8 S CA -0.939 57.255 58.200 -0.010 0.000 1.054 8 S CB 0.386 63.565 63.200 -0.034 0.000 0.899 8 S HN 0.425 nan 8.310 nan 0.000 0.497 9 P HA 0.131 nan 4.420 nan 0.000 0.269 9 P C -0.934 176.349 177.300 -0.028 0.000 1.209 9 P CA -0.143 62.983 63.100 0.043 0.000 0.776 9 P CB 0.051 31.761 31.700 0.017 0.000 0.876 10 Y N 1.872 122.270 120.300 0.164 0.000 2.393 10 Y HA 0.257 4.806 4.550 -0.001 0.000 0.338 10 Y C 0.693 176.604 175.900 0.019 0.000 1.029 10 Y CA -0.369 57.767 58.100 0.060 0.000 1.239 10 Y CB 0.156 38.584 38.460 -0.053 0.000 1.170 10 Y HN 0.179 nan 8.280 nan 0.000 0.515 11 I N 3.820 124.483 120.570 0.155 0.000 2.336 11 I HA 0.184 4.353 4.170 -0.001 0.000 0.292 11 I C -0.202 175.945 176.117 0.050 0.000 0.991 11 I CA -0.674 60.687 61.300 0.102 0.000 1.227 11 I CB 0.845 38.881 38.000 0.060 0.000 1.366 11 I HN 0.604 nan 8.210 nan 0.000 0.466 12 N N 4.547 123.263 118.700 0.026 0.000 2.686 12 N HA -0.157 4.583 4.740 -0.001 0.000 0.261 12 N C -2.431 173.031 175.510 -0.081 0.000 1.001 12 N CA 0.243 53.273 53.050 -0.033 0.000 0.764 12 N CB -1.168 37.311 38.487 -0.013 0.000 0.898 12 N HN 0.401 nan 8.380 nan 0.000 0.544 13 P HA 0.122 nan 4.420 nan 0.000 0.271 13 P C 0.269 177.462 177.300 -0.179 0.000 1.216 13 P CA -0.036 62.884 63.100 -0.300 0.000 0.771 13 P CB 0.728 31.908 31.700 -0.867 0.000 0.864 14 I N 3.223 123.755 120.570 -0.062 0.000 2.496 14 I HA 0.114 4.284 4.170 -0.001 0.000 0.285 14 I C 0.770 176.909 176.117 0.036 0.000 1.080 14 I CA -0.443 60.851 61.300 -0.010 0.000 1.404 14 I CB 0.206 38.217 38.000 0.018 0.000 1.403 14 I HN 0.176 nan 8.210 nan 0.000 0.539 15 I N 8.584 129.161 120.570 0.011 0.000 2.365 15 I HA 0.255 4.425 4.170 -0.001 0.000 0.291 15 I C -1.642 174.493 176.117 0.031 0.000 1.004 15 I CA -1.626 59.697 61.300 0.037 0.000 1.311 15 I CB 0.385 38.385 38.000 0.001 0.000 1.401 15 I HN 0.441 nan 8.210 nan 0.000 0.491 16 P HA 0.140 nan 4.420 nan 0.000 0.271 16 P C -1.060 176.303 177.300 0.105 0.000 1.216 16 P CA -0.070 63.064 63.100 0.058 0.000 0.776 16 P CB 0.555 32.270 31.700 0.025 0.000 0.881 17 F N 1.636 121.543 119.950 -0.071 0.000 2.532 17 F HA 0.579 5.105 4.527 -0.001 0.000 0.321 17 F C -0.944 174.784 175.800 -0.119 0.000 1.089 17 F CA -0.170 57.765 58.000 -0.108 0.000 0.926 17 F CB 2.169 41.086 39.000 -0.139 0.000 1.168 17 F HN 0.248 nan 8.300 nan 0.000 0.459 18 T N 3.517 117.388 114.554 -1.138 0.000 3.109 18 T HA 0.715 5.065 4.350 -0.001 0.000 0.311 18 T C -0.648 173.310 174.700 -1.238 0.000 1.011 18 T CA -0.792 60.727 62.100 -0.970 0.000 1.026 18 T CB 1.267 69.870 68.868 -0.443 0.000 1.047 18 T HN 0.993 nan 8.240 nan 0.000 0.448 19 G N 3.118 111.295 108.800 -1.038 0.000 2.733 19 G HA2 0.755 4.715 3.960 -0.001 0.000 0.297 19 G HA3 0.755 4.715 3.960 -0.001 0.000 0.297 19 G C -3.288 171.556 174.900 -0.093 0.000 1.422 19 G CA -1.530 43.244 45.100 -0.544 0.000 0.942 19 G HN 0.435 nan 8.290 nan 0.000 0.510 20 P HA 0.323 nan 4.420 nan 0.000 0.271 20 P C -0.403 176.992 177.300 0.158 0.000 1.218 20 P CA -0.093 63.055 63.100 0.081 0.000 0.780 20 P CB 1.440 33.177 31.700 0.061 0.000 0.901 21 I N 1.732 122.359 120.570 0.096 0.000 2.354 21 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 21 I C 0.800 176.896 176.117 -0.035 0.000 0.989 21 I CA -0.883 60.429 61.300 0.020 0.000 1.188 21 I CB 1.296 39.403 38.000 0.179 0.000 1.342 21 I HN 0.259 nan 8.210 nan 0.000 0.457 22 Q N 4.058 123.759 119.800 -0.164 0.000 2.262 22 Q HA 0.262 4.601 4.340 -0.001 0.000 0.272 22 Q C 1.006 176.998 176.000 -0.013 0.000 1.076 22 Q CA 1.199 56.947 55.803 -0.091 0.000 0.905 22 Q CB 0.592 29.241 28.738 -0.149 0.000 1.182 22 Q HN 0.896 nan 8.270 nan 0.000 0.390 23 G N 2.958 111.778 108.800 0.032 0.000 2.168 23 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.257 23 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.257 23 G C 0.561 175.525 174.900 0.106 0.000 0.997 23 G CA 0.251 45.391 45.100 0.066 0.000 0.708 23 G HN 1.427 nan 8.290 nan 0.000 0.520 24 G N -1.451 107.420 108.800 0.119 0.000 2.804 24 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.230 24 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.230 24 G C 0.123 175.150 174.900 0.212 0.000 1.386 24 G CA -0.275 44.928 45.100 0.172 0.000 0.875 24 G HN 1.277 nan 8.290 nan 0.000 0.557 25 L N 0.568 121.957 121.223 0.277 0.000 2.416 25 L HA 0.379 4.718 4.340 -0.001 0.000 0.272 25 L C 0.988 178.061 176.870 0.339 0.000 1.161 25 L CA 0.304 55.333 54.840 0.315 0.000 0.845 25 L CB 0.753 43.027 42.059 0.358 0.000 1.119 25 L HN 0.675 nan 8.230 nan 0.000 0.464 26 Q N 1.490 121.427 119.800 0.228 0.000 2.413 26 Q HA 0.259 4.598 4.340 -0.001 0.000 0.276 26 Q C -0.936 175.072 176.000 0.014 0.000 1.099 26 Q CA -0.844 55.081 55.803 0.203 0.000 0.814 26 Q CB 2.643 31.479 28.738 0.162 0.000 1.379 26 Q HN 0.475 nan 8.270 nan 0.000 0.436 27 E N 0.058 120.246 120.200 -0.020 0.000 2.406 27 E HA 0.208 4.557 4.350 -0.001 0.000 0.258 27 E C 0.351 176.940 176.600 -0.018 0.000 1.043 27 E CA 1.064 57.393 56.400 -0.118 0.000 0.929 27 E CB -0.188 29.484 29.700 -0.046 0.000 0.969 27 E HN 0.788 nan 8.360 nan 0.000 0.462 28 G N 3.655 112.440 108.800 -0.024 0.000 2.179 28 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 28 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 28 G C -0.209 174.740 174.900 0.081 0.000 0.990 28 G CA -0.015 45.106 45.100 0.035 0.000 0.646 28 G HN 0.546 nan 8.290 nan 0.000 0.517 29 L N 1.545 122.825 121.223 0.095 0.000 2.319 29 L HA 0.640 4.980 4.340 -0.001 0.000 0.280 29 L C 0.369 177.362 176.870 0.205 0.000 1.099 29 L CA -0.114 54.831 54.840 0.174 0.000 0.828 29 L CB 0.893 43.081 42.059 0.216 0.000 1.150 29 L HN 0.299 nan 8.230 nan 0.000 0.442 30 Q N 4.163 124.095 119.800 0.220 0.000 2.314 30 Q HA 0.488 4.828 4.340 -0.001 0.000 0.259 30 Q C -1.191 174.962 176.000 0.255 0.000 0.951 30 Q CA -0.682 55.254 55.803 0.221 0.000 0.909 30 Q CB 2.178 31.009 28.738 0.154 0.000 1.236 30 Q HN 0.476 nan 8.270 nan 0.000 0.444 31 V N 3.060 123.166 119.914 0.320 0.000 2.328 31 V HA 0.303 4.423 4.120 -0.001 0.000 0.278 31 V C -0.172 176.062 176.094 0.233 0.000 1.021 31 V CA -0.519 61.934 62.300 0.256 0.000 0.838 31 V CB 1.463 33.579 31.823 0.489 0.000 0.999 31 V HN 0.750 nan 8.190 nan 0.000 0.447 32 T N 6.611 121.203 114.554 0.064 0.000 2.795 32 T HA 0.633 4.983 4.350 -0.001 0.000 0.282 32 T C -0.438 174.268 174.700 0.011 0.000 0.980 32 T CA -0.333 61.806 62.100 0.065 0.000 1.012 32 T CB 1.246 70.153 68.868 0.064 0.000 0.936 32 T HN 0.239 nan 8.240 nan 0.000 0.457 33 L N 3.788 125.030 121.223 0.032 0.000 2.295 33 L HA 0.432 4.772 4.340 -0.001 0.000 0.281 33 L C 0.042 176.747 176.870 -0.276 0.000 1.018 33 L CA -0.424 54.381 54.840 -0.059 0.000 0.841 33 L CB 1.353 43.493 42.059 0.134 0.000 1.218 33 L HN 0.534 nan 8.230 nan 0.000 0.424 34 Q N 2.151 121.577 119.800 -0.624 0.000 2.274 34 Q HA 0.753 5.093 4.340 -0.001 0.000 0.256 34 Q C -0.094 175.352 176.000 -0.923 0.000 0.927 34 Q CA 0.040 55.299 55.803 -0.906 0.000 0.939 34 Q CB 1.525 29.395 28.738 -1.448 0.000 1.201 34 Q HN 0.726 nan 8.270 nan 0.000 0.426 35 G N 1.316 109.435 108.800 -1.134 0.000 2.490 35 G HA2 0.544 4.504 3.960 -0.001 0.000 0.308 35 G HA3 0.544 4.504 3.960 -0.001 0.000 0.308 35 G C -1.408 172.893 174.900 -0.999 0.000 1.286 35 G CA -0.585 43.944 45.100 -0.952 0.000 0.825 35 G HN 0.490 nan 8.290 nan 0.000 0.479 36 T N 0.785 115.052 114.554 -0.479 0.000 2.921 36 T HA 0.597 4.947 4.350 -0.001 0.000 0.297 36 T C -0.329 174.373 174.700 0.004 0.000 1.013 36 T CA -0.316 61.693 62.100 -0.152 0.000 0.990 36 T CB 1.568 70.352 68.868 -0.141 0.000 1.023 36 T HN 0.632 nan 8.240 nan 0.000 0.447 37 T N 3.725 118.335 114.554 0.093 0.000 2.884 37 T HA 0.265 4.615 4.350 -0.001 0.000 0.298 37 T C 0.577 175.198 174.700 -0.131 0.000 0.998 37 T CA -0.582 61.453 62.100 -0.107 0.000 1.124 37 T CB 0.475 69.294 68.868 -0.083 0.000 0.931 37 T HN 0.370 nan 8.240 nan 0.000 0.531 38 K N 1.627 121.932 120.400 -0.158 0.000 2.440 38 K HA 0.055 4.375 4.320 -0.001 0.000 0.270 38 K C 1.421 177.907 176.600 -0.189 0.000 0.980 38 K CA -0.163 56.052 56.287 -0.121 0.000 0.953 38 K CB 0.351 32.810 32.500 -0.070 0.000 0.925 38 K HN 0.742 nan 8.250 nan 0.000 0.497 39 S N 1.008 116.611 115.700 -0.162 0.000 2.496 39 S HA -0.004 4.466 4.470 -0.001 0.000 0.224 39 S C 0.412 174.677 174.600 -0.558 0.000 0.996 39 S CA 0.337 58.334 58.200 -0.338 0.000 0.927 39 S CB -0.018 62.991 63.200 -0.319 0.000 0.774 39 S HN 0.435 nan 8.310 nan 0.000 0.524 40 F N 2.420 122.285 119.950 -0.141 0.000 2.389 40 F HA 0.653 5.180 4.527 -0.001 0.000 0.327 40 F C 0.350 176.070 175.800 -0.133 0.000 1.204 40 F CA -0.859 57.067 58.000 -0.123 0.000 1.209 40 F CB 0.612 39.566 39.000 -0.077 0.000 1.460 40 F HN 0.161 nan 8.300 nan 0.000 0.537 41 A N 1.531 124.268 122.820 -0.139 0.000 2.273 41 A HA 0.497 4.816 4.320 -0.001 0.000 0.315 41 A C 0.810 178.363 177.584 -0.052 0.000 1.256 41 A CA -0.450 51.503 52.037 -0.141 0.000 0.851 41 A CB 1.070 19.872 19.000 -0.330 0.000 1.172 41 A HN 0.445 nan 8.150 nan 0.000 0.508 42 Q N 1.286 121.127 119.800 0.067 0.000 1.984 42 Q HA 0.030 4.369 4.340 -0.001 0.000 0.196 42 Q C 0.354 176.461 176.000 0.178 0.000 0.975 42 Q CA 1.404 57.273 55.803 0.110 0.000 0.827 42 Q CB 0.023 28.800 28.738 0.065 0.000 0.894 42 Q HN 0.904 nan 8.270 nan 0.000 0.438 43 R N -1.121 119.464 120.500 0.141 0.000 2.663 43 R HA 0.565 4.905 4.340 -0.001 0.000 0.267 43 R C -1.126 175.251 176.300 0.128 0.000 1.038 43 R CA -0.733 55.407 56.100 0.066 0.000 0.886 43 R CB 0.856 31.096 30.300 -0.100 0.000 1.249 43 R HN 0.017 nan 8.270 nan 0.000 0.463 44 F N -1.033 118.870 119.950 -0.078 0.000 2.629 44 F HA 0.836 5.363 4.527 -0.001 0.000 0.316 44 F C -1.633 174.092 175.800 -0.126 0.000 1.081 44 F CA -1.353 56.595 58.000 -0.087 0.000 0.954 44 F CB 1.795 40.742 39.000 -0.089 0.000 1.337 44 F HN 0.207 nan 8.300 nan 0.000 0.474 45 V N 2.446 122.422 119.914 0.103 0.000 2.588 45 V HA 0.567 4.686 4.120 -0.001 0.000 0.304 45 V C -0.960 175.181 176.094 0.078 0.000 1.042 45 V CA -0.834 61.453 62.300 -0.022 0.000 0.877 45 V CB 1.736 33.598 31.823 0.066 0.000 0.996 45 V HN 0.769 nan 8.190 nan 0.000 0.425 46 V N 4.686 124.605 119.914 0.009 0.000 2.304 46 V HA 0.376 4.495 4.120 -0.001 0.000 0.278 46 V C -0.023 175.917 176.094 -0.256 0.000 1.018 46 V CA -0.604 61.660 62.300 -0.061 0.000 0.814 46 V CB 0.981 32.846 31.823 0.070 0.000 1.021 46 V HN 0.903 nan 8.190 nan 0.000 0.440 47 N N 4.301 122.868 118.700 -0.221 0.000 2.422 47 N HA 0.544 5.284 4.740 -0.001 0.000 0.266 47 N C -1.173 174.145 175.510 -0.319 0.000 1.007 47 N CA -0.467 52.493 53.050 -0.151 0.000 0.941 47 N CB 1.229 39.718 38.487 0.003 0.000 1.115 47 N HN 0.468 nan 8.380 nan 0.000 0.492 48 F N 2.342 122.198 119.950 -0.156 0.000 2.405 48 F HA 0.275 4.801 4.527 -0.001 0.000 0.355 48 F C 0.674 176.504 175.800 0.050 0.000 1.121 48 F CA -0.475 57.502 58.000 -0.037 0.000 1.112 48 F CB 1.032 40.019 39.000 -0.020 0.000 1.126 48 F HN 0.372 nan 8.300 nan 0.000 0.481 49 Q N 1.389 121.294 119.800 0.175 0.000 2.553 49 Q HA 0.469 4.809 4.340 -0.001 0.000 0.293 49 Q C -1.792 174.252 176.000 0.072 0.000 1.038 49 Q CA -1.380 54.487 55.803 0.106 0.000 0.777 49 Q CB 2.165 30.916 28.738 0.022 0.000 1.487 49 Q HN 0.465 nan 8.270 nan 0.000 0.426 50 N N -0.189 118.533 118.700 0.036 0.000 2.444 50 N HA 0.156 4.896 4.740 -0.001 0.000 0.262 50 N C 0.052 175.513 175.510 -0.082 0.000 0.974 50 N CA -0.139 52.914 53.050 0.006 0.000 0.933 50 N CB 1.735 40.258 38.487 0.060 0.000 1.137 50 N HN 0.693 nan 8.380 nan 0.000 0.498 51 S N 2.478 118.034 115.700 -0.240 0.000 2.515 51 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 51 S C 1.010 175.390 174.600 -0.367 0.000 0.987 51 S CA 0.397 58.390 58.200 -0.346 0.000 0.936 51 S CB -0.520 62.407 63.200 -0.455 0.000 0.766 51 S HN 0.499 nan 8.310 nan 0.000 0.528 52 F N 2.172 122.120 119.950 -0.004 0.000 2.780 52 F HA 0.311 4.837 4.527 -0.001 0.000 0.299 52 F C 0.697 176.490 175.800 -0.012 0.000 1.146 52 F CA -0.174 57.823 58.000 -0.006 0.000 1.428 52 F CB -0.588 38.412 39.000 0.000 0.000 1.115 52 F HN 0.236 nan 8.300 nan 0.000 0.583 53 N N -1.108 117.646 118.700 0.091 0.000 2.536 53 N HA 0.229 4.969 4.740 -0.001 0.000 0.286 53 N C 1.530 177.031 175.510 -0.016 0.000 1.577 53 N CA 0.291 53.363 53.050 0.037 0.000 0.883 53 N CB 0.454 38.962 38.487 0.035 0.000 1.390 53 N HN 0.076 nan 8.380 nan 0.000 0.491 54 G N 2.383 111.158 108.800 -0.042 0.000 3.135 54 G HA2 -0.561 3.399 3.960 -0.001 0.000 0.315 54 G HA3 -0.561 3.399 3.960 -0.001 0.000 0.315 54 G C 1.404 176.263 174.900 -0.068 0.000 1.187 54 G CA 1.764 46.822 45.100 -0.070 0.000 1.089 54 G HN 0.567 nan 8.290 nan 0.000 0.972 55 N N 1.224 119.884 118.700 -0.067 0.000 2.139 55 N HA -0.169 4.570 4.740 -0.001 0.000 0.199 55 N C 0.162 175.597 175.510 -0.125 0.000 1.003 55 N CA 1.662 54.660 53.050 -0.088 0.000 0.892 55 N CB -0.513 37.926 38.487 -0.081 0.000 1.039 55 N HN 0.434 nan 8.380 nan 0.000 0.461 56 D N 0.271 120.607 120.400 -0.106 0.000 2.378 56 D HA 0.190 4.830 4.640 -0.001 0.000 0.238 56 D C -0.030 176.212 176.300 -0.096 0.000 1.180 56 D CA 0.419 54.346 54.000 -0.121 0.000 0.895 56 D CB 1.013 41.777 40.800 -0.060 0.000 1.192 56 D HN 0.222 nan 8.370 nan 0.000 0.438 57 I N 1.012 121.518 120.570 -0.106 0.000 2.478 57 I HA 0.237 4.406 4.170 -0.001 0.000 0.287 57 I C 0.842 177.032 176.117 0.122 0.000 1.042 57 I CA -0.650 60.653 61.300 0.005 0.000 1.067 57 I CB 2.069 40.063 38.000 -0.009 0.000 1.233 57 I HN 0.357 nan 8.210 nan 0.000 0.431 58 A N 6.293 129.243 122.820 0.217 0.000 1.855 58 A HA 0.074 4.393 4.320 -0.001 0.000 0.213 58 A C 0.459 178.338 177.584 0.492 0.000 1.195 58 A CA 1.387 53.622 52.037 0.330 0.000 0.610 58 A CB 0.144 19.358 19.000 0.357 0.000 0.837 58 A HN 0.534 nan 8.150 nan 0.000 0.444 59 F N 0.287 120.368 119.950 0.218 0.000 2.499 59 F HA 0.560 5.087 4.527 -0.001 0.000 0.333 59 F C -0.958 174.901 175.800 0.098 0.000 1.138 59 F CA -2.041 55.979 58.000 0.033 0.000 0.945 59 F CB 1.082 39.809 39.000 -0.455 0.000 1.181 59 F HN 0.276 nan 8.300 nan 0.000 0.435 60 H N 6.726 125.765 119.070 -0.051 0.000 2.595 60 H HA 0.391 4.947 4.556 -0.001 0.000 0.313 60 H C -1.893 173.211 175.328 -0.374 0.000 1.023 60 H CA -0.643 55.322 56.048 -0.138 0.000 1.218 60 H CB 0.667 30.581 29.762 0.253 0.000 1.403 60 H HN 0.507 nan 8.280 nan 0.000 0.477 61 F N 5.798 125.148 119.950 -0.999 0.000 2.375 61 F HA 0.344 4.871 4.527 -0.001 0.000 0.361 61 F C -0.948 174.436 175.800 -0.693 0.000 1.117 61 F CA -0.730 56.809 58.000 -0.770 0.000 1.037 61 F CB 0.626 39.255 39.000 -0.617 0.000 1.192 61 F HN 0.593 nan 8.300 nan 0.000 0.452 62 N N 7.865 125.932 118.700 -1.055 0.000 2.716 62 N HA 0.425 5.164 4.740 -0.001 0.000 0.253 62 N C -3.172 171.797 175.510 -0.903 0.000 1.170 62 N CA -2.417 50.087 53.050 -0.910 0.000 0.807 62 N CB 1.412 39.443 38.487 -0.761 0.000 1.183 62 N HN 0.121 nan 8.380 nan 0.000 0.524 63 P HA 0.188 nan 4.420 nan 0.000 0.267 63 P C -0.846 175.963 177.300 -0.817 0.000 1.205 63 P CA 0.195 62.732 63.100 -0.939 0.000 0.765 63 P CB 0.515 31.636 31.700 -0.964 0.000 0.828 64 R N 2.989 122.988 120.500 -0.835 0.000 2.435 64 R HA 0.347 4.686 4.340 -0.001 0.000 0.308 64 R C -0.625 175.329 176.300 -0.576 0.000 0.975 64 R CA -0.521 55.178 56.100 -0.668 0.000 0.867 64 R CB 0.682 30.470 30.300 -0.853 0.000 1.171 64 R HN 0.393 nan 8.270 nan 0.000 0.470 65 F N 2.819 122.639 119.950 -0.216 0.000 2.678 65 F HA 0.154 4.681 4.527 -0.001 0.000 0.358 65 F C 0.296 176.054 175.800 -0.070 0.000 1.256 65 F CA 0.304 58.239 58.000 -0.110 0.000 1.278 65 F CB 0.077 39.042 39.000 -0.058 0.000 1.681 65 F HN 0.318 nan 8.300 nan 0.000 0.661 66 E N -0.155 120.065 120.200 0.033 0.000 2.372 66 E HA 0.240 4.590 4.350 -0.001 0.000 0.279 66 E C -0.437 176.265 176.600 0.170 0.000 0.946 66 E CA -1.072 55.383 56.400 0.091 0.000 0.769 66 E CB 1.594 31.338 29.700 0.073 0.000 1.230 66 E HN 0.307 nan 8.360 nan 0.000 0.442 67 E N 0.383 120.667 120.200 0.139 0.000 2.360 67 E HA -0.321 4.028 4.350 -0.001 0.000 0.238 67 E C 0.599 177.265 176.600 0.110 0.000 1.186 67 E CA 0.633 57.103 56.400 0.117 0.000 0.719 67 E CB -1.454 28.316 29.700 0.115 0.000 1.236 67 E HN 1.020 nan 8.360 nan 0.000 0.386 68 G N -1.283 107.575 108.800 0.096 0.000 2.232 68 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.226 68 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.226 68 G C 0.588 175.533 174.900 0.076 0.000 0.996 68 G CA 0.218 45.362 45.100 0.073 0.000 0.626 68 G HN 1.519 nan 8.290 nan 0.000 0.509 69 G N -0.790 108.067 108.800 0.095 0.000 3.439 69 G HA2 0.453 4.413 3.960 -0.001 0.000 0.684 69 G HA3 0.453 4.413 3.960 -0.001 0.000 0.684 69 G C -0.370 174.545 174.900 0.026 0.000 1.005 69 G CA 0.278 45.361 45.100 -0.028 0.000 0.837 69 G HN 2.230 nan 8.290 nan 0.000 0.470 70 Y N -0.791 119.393 120.300 -0.193 0.000 2.615 70 Y HA 0.823 5.372 4.550 -0.000 0.000 0.341 70 Y C -0.489 175.273 175.900 -0.230 0.000 1.089 70 Y CA -1.762 56.245 58.100 -0.156 0.000 1.049 70 Y CB 1.329 39.724 38.460 -0.108 0.000 1.296 70 Y HN 0.630 nan 8.280 nan 0.000 0.470 71 V N 2.432 122.302 119.914 -0.073 0.000 2.513 71 V HA 0.542 4.662 4.120 -0.001 0.000 0.299 71 V C -0.640 175.364 176.094 -0.150 0.000 1.035 71 V CA -0.945 61.185 62.300 -0.282 0.000 0.889 71 V CB 1.555 33.265 31.823 -0.188 0.000 0.988 71 V HN 0.715 nan 8.190 nan 0.000 0.440 72 V N 3.266 122.988 119.914 -0.320 0.000 2.394 72 V HA 0.382 4.502 4.120 -0.001 0.000 0.282 72 V C -0.242 175.715 176.094 -0.229 0.000 1.031 72 V CA -0.292 61.904 62.300 -0.172 0.000 0.881 72 V CB 1.501 33.226 31.823 -0.163 0.000 0.982 72 V HN 1.013 nan 8.190 nan 0.000 0.451 73 C N 5.390 124.676 119.300 -0.024 0.000 2.340 73 C HA 0.731 5.191 4.460 -0.001 0.000 0.323 73 C C 0.178 175.248 174.990 0.133 0.000 1.260 73 C CA -0.615 58.423 59.018 0.035 0.000 1.464 73 C CB 0.654 28.499 27.740 0.176 0.000 2.156 73 C HN 0.942 nan 8.230 nan 0.000 0.476 74 N N 0.534 119.336 118.700 0.171 0.000 3.039 74 N HA 0.610 5.349 4.740 -0.001 0.000 0.257 74 N C -1.363 174.497 175.510 0.583 0.000 1.497 74 N CA -0.184 53.127 53.050 0.435 0.000 0.861 74 N CB 2.299 41.017 38.487 0.384 0.000 1.479 74 N HN 0.557 nan 8.380 nan 0.000 0.547 75 T N 0.688 115.614 114.554 0.621 0.000 2.876 75 T HA 0.422 4.771 4.350 -0.001 0.000 0.289 75 T C -0.850 174.009 174.700 0.265 0.000 1.014 75 T CA -0.582 61.799 62.100 0.467 0.000 0.986 75 T CB 1.483 70.606 68.868 0.426 0.000 1.021 75 T HN 0.358 nan 8.240 nan 0.000 0.458 76 K N 2.640 122.990 120.400 -0.082 0.000 2.425 76 K HA 0.382 4.701 4.320 -0.001 0.000 0.259 76 K C -0.857 175.608 176.600 -0.225 0.000 0.978 76 K CA -0.500 55.504 56.287 -0.472 0.000 0.883 76 K CB 0.747 32.547 32.500 -1.167 0.000 1.110 76 K HN 0.562 nan 8.250 nan 0.000 0.436 77 Q N 2.926 122.640 119.800 -0.144 0.000 2.331 77 Q HA 0.244 4.583 4.340 -0.001 0.000 0.267 77 Q C -0.742 175.203 176.000 -0.091 0.000 1.006 77 Q CA -0.834 54.925 55.803 -0.074 0.000 0.818 77 Q CB 1.459 30.194 28.738 -0.006 0.000 1.276 77 Q HN 0.695 nan 8.270 nan 0.000 0.450 78 N N 1.431 120.084 118.700 -0.079 0.000 2.721 78 N HA -0.247 4.492 4.740 -0.001 0.000 0.249 78 N C 0.512 175.963 175.510 -0.097 0.000 1.072 78 N CA 1.105 54.114 53.050 -0.068 0.000 0.710 78 N CB -1.208 37.257 38.487 -0.036 0.000 0.993 78 N HN 1.115 nan 8.380 nan 0.000 0.547 79 G N -2.265 106.439 108.800 -0.160 0.000 2.162 79 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.260 79 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.260 79 G C -0.321 174.441 174.900 -0.230 0.000 0.976 79 G CA 0.528 45.510 45.100 -0.197 0.000 0.655 79 G HN 0.443 nan 8.290 nan 0.000 0.533 80 Q N -1.036 118.632 119.800 -0.219 0.000 2.312 80 Q HA 0.535 4.875 4.340 -0.001 0.000 0.263 80 Q C -0.522 175.366 176.000 -0.186 0.000 0.995 80 Q CA -0.670 55.049 55.803 -0.139 0.000 0.853 80 Q CB 1.321 30.041 28.738 -0.031 0.000 1.300 80 Q HN 0.409 nan 8.270 nan 0.000 0.448 81 W N 0.792 122.101 121.300 0.014 0.000 2.351 81 W HA 0.495 5.155 4.660 -0.000 0.000 0.311 81 W C 1.070 177.619 176.519 0.051 0.000 1.168 81 W CA -0.417 56.943 57.345 0.025 0.000 1.200 81 W CB 1.099 30.562 29.460 0.006 0.000 1.221 81 W HN 0.736 nan 8.180 nan 0.000 0.519 82 G N 3.216 112.228 108.800 0.353 0.000 2.516 82 G HA2 0.391 4.350 3.960 -0.001 0.000 0.276 82 G HA3 0.391 4.350 3.960 -0.001 0.000 0.276 82 G C -2.385 172.654 174.900 0.232 0.000 1.390 82 G CA -1.077 44.171 45.100 0.247 0.000 1.050 82 G HN 0.253 nan 8.290 nan 0.000 0.519 83 P HA 0.205 nan 4.420 nan 0.000 0.276 83 P C -0.443 176.957 177.300 0.166 0.000 1.235 83 P CA -0.033 63.150 63.100 0.139 0.000 0.772 83 P CB 1.248 33.010 31.700 0.103 0.000 0.871 84 E N 1.847 122.122 120.200 0.125 0.000 2.383 84 E HA 0.095 4.444 4.350 -0.001 0.000 0.264 84 E C -0.163 176.515 176.600 0.131 0.000 1.050 84 E CA -0.051 56.425 56.400 0.128 0.000 0.896 84 E CB 0.571 30.305 29.700 0.057 0.000 0.982 84 E HN 0.421 nan 8.360 nan 0.000 0.424 85 E N 2.816 123.123 120.200 0.179 0.000 2.101 85 E HA 0.199 4.549 4.350 -0.001 0.000 0.260 85 E C -0.812 175.853 176.600 0.110 0.000 0.897 85 E CA -0.332 56.160 56.400 0.154 0.000 0.744 85 E CB 1.111 30.957 29.700 0.243 0.000 1.140 85 E HN 0.130 nan 8.360 nan 0.000 0.419 86 R N 2.487 123.021 120.500 0.057 0.000 2.229 86 R HA 0.213 4.553 4.340 -0.001 0.000 0.328 86 R C -0.214 176.097 176.300 0.019 0.000 1.009 86 R CA -0.778 55.354 56.100 0.053 0.000 0.864 86 R CB 0.854 31.152 30.300 -0.004 0.000 1.085 86 R HN 0.057 nan 8.270 nan 0.000 0.453 87 K N 3.530 123.943 120.400 0.022 0.000 2.285 87 K HA 0.153 4.473 4.320 -0.001 0.000 0.286 87 K C -0.127 176.510 176.600 0.063 0.000 1.072 87 K CA -0.100 56.165 56.287 -0.037 0.000 0.913 87 K CB 0.701 33.063 32.500 -0.229 0.000 1.067 87 K HN 0.382 nan 8.250 nan 0.000 0.479 88 M N 4.617 124.231 119.600 0.023 0.000 3.422 88 M HA 0.213 4.693 4.480 -0.001 0.000 0.248 88 M C -0.750 175.589 176.300 0.065 0.000 1.433 88 M CA 0.378 55.703 55.300 0.043 0.000 1.592 88 M CB -1.007 31.572 32.600 -0.035 0.000 1.078 88 M HN 0.630 nan 8.290 nan 0.000 0.578 89 Q N 2.088 121.957 119.800 0.115 0.000 2.541 89 Q HA 0.377 4.716 4.340 -0.001 0.000 0.259 89 Q C -2.026 174.013 176.000 0.064 0.000 0.974 89 Q CA -0.483 55.383 55.803 0.104 0.000 0.955 89 Q CB 2.284 31.113 28.738 0.151 0.000 1.517 89 Q HN 0.452 nan 8.270 nan 0.000 0.412 90 M N 6.208 125.767 119.600 -0.069 0.000 2.044 90 M HA 0.448 4.928 4.480 -0.001 0.000 0.333 90 M C -2.217 173.903 176.300 -0.300 0.000 1.004 90 M CA -1.897 53.253 55.300 -0.249 0.000 0.954 90 M CB 1.220 33.660 32.600 -0.265 0.000 1.468 90 M HN 0.436 nan 8.290 nan 0.000 0.414 91 P HA 0.142 nan 4.420 nan 0.000 0.255 91 P C -0.784 176.153 177.300 -0.605 0.000 1.248 91 P CA 0.396 63.097 63.100 -0.665 0.000 0.807 91 P CB -0.027 30.997 31.700 -1.128 0.000 1.150 92 F N 0.896 120.723 119.950 -0.205 0.000 2.415 92 F HA 0.355 4.882 4.527 -0.000 0.000 0.348 92 F C 1.017 176.907 175.800 0.150 0.000 1.119 92 F CA -0.806 57.175 58.000 -0.032 0.000 1.069 92 F CB 0.957 39.958 39.000 0.001 0.000 1.124 92 F HN -0.262 nan 8.300 nan 0.000 0.472 93 Q N 2.454 122.433 119.800 0.298 0.000 2.286 93 Q HA 0.202 4.542 4.340 -0.001 0.000 0.257 93 Q C -0.242 175.849 176.000 0.152 0.000 0.941 93 Q CA -0.756 55.173 55.803 0.210 0.000 0.912 93 Q CB 1.432 30.233 28.738 0.106 0.000 1.192 93 Q HN 0.488 nan 8.270 nan 0.000 0.410 94 K N 0.717 121.121 120.400 0.007 0.000 2.436 94 K HA 0.047 4.367 4.320 -0.001 0.000 0.282 94 K C 0.748 177.230 176.600 -0.197 0.000 1.044 94 K CA 1.086 57.190 56.287 -0.305 0.000 1.028 94 K CB -0.054 32.187 32.500 -0.432 0.000 0.919 94 K HN 0.909 nan 8.250 nan 0.000 0.474 95 G N 3.153 111.839 108.800 -0.191 0.000 2.179 95 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 95 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 95 G C 0.012 174.878 174.900 -0.057 0.000 0.977 95 G CA 0.033 45.054 45.100 -0.131 0.000 0.641 95 G HN 0.446 nan 8.290 nan 0.000 0.533 96 M N 1.039 120.639 119.600 -0.000 0.000 2.598 96 M HA 0.447 4.926 4.480 -0.001 0.000 0.317 96 M C -2.195 174.164 176.300 0.098 0.000 1.201 96 M CA -2.366 52.960 55.300 0.044 0.000 0.971 96 M CB 1.251 33.892 32.600 0.069 0.000 1.657 96 M HN -0.048 nan 8.290 nan 0.000 0.470 97 P HA 0.374 nan 4.420 nan 0.000 0.272 97 P C -1.339 176.047 177.300 0.143 0.000 1.230 97 P CA 0.012 63.106 63.100 -0.009 0.000 0.788 97 P CB 0.353 32.011 31.700 -0.071 0.000 0.949 98 F N -2.581 117.360 119.950 -0.015 0.000 2.654 98 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 98 F C -1.043 174.755 175.800 -0.003 0.000 1.108 98 F CA -1.416 56.619 58.000 0.059 0.000 0.957 98 F CB 1.614 40.769 39.000 0.259 0.000 1.309 98 F HN 0.233 nan 8.300 nan 0.000 0.446 99 E N 2.845 123.160 120.200 0.191 0.000 2.073 99 E HA 0.486 4.836 4.350 -0.001 0.000 0.269 99 E C -1.968 174.765 176.600 0.221 0.000 0.917 99 E CA -0.932 55.521 56.400 0.089 0.000 0.757 99 E CB 1.362 31.078 29.700 0.026 0.000 1.111 99 E HN 0.742 nan 8.360 nan 0.000 0.410 100 L N 6.088 127.473 121.223 0.271 0.000 2.265 100 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 100 L C -1.444 175.394 176.870 -0.053 0.000 1.033 100 L CA -0.522 54.409 54.840 0.152 0.000 0.814 100 L CB 0.741 42.992 42.059 0.320 0.000 1.203 100 L HN 0.645 nan 8.230 nan 0.000 0.423 101 C N 5.223 124.419 119.300 -0.172 0.000 2.329 101 C HA 0.556 5.015 4.460 -0.001 0.000 0.329 101 C C -0.439 174.378 174.990 -0.288 0.000 1.275 101 C CA -0.518 58.434 59.018 -0.110 0.000 1.726 101 C CB 0.217 27.950 27.740 -0.012 0.000 2.291 101 C HN 0.659 nan 8.230 nan 0.000 0.514 102 F N 4.142 124.188 119.950 0.161 0.000 2.347 102 F HA 0.481 5.007 4.527 -0.001 0.000 0.366 102 F C -0.015 175.908 175.800 0.205 0.000 1.107 102 F CA -0.651 57.473 58.000 0.207 0.000 1.058 102 F CB 0.976 40.151 39.000 0.293 0.000 1.236 102 F HN 0.299 nan 8.300 nan 0.000 0.456 103 L N 5.584 126.994 121.223 0.312 0.000 2.262 103 L HA 0.574 4.913 4.340 -0.001 0.000 0.288 103 L C -0.772 176.186 176.870 0.146 0.000 1.035 103 L CA -0.565 54.397 54.840 0.204 0.000 0.820 103 L CB 0.863 43.004 42.059 0.136 0.000 1.204 103 L HN 0.297 nan 8.230 nan 0.000 0.424 104 V N 6.200 126.156 119.914 0.070 0.000 2.470 104 V HA 0.322 4.442 4.120 -0.001 0.000 0.276 104 V C 0.369 176.348 176.094 -0.191 0.000 1.040 104 V CA -0.169 62.033 62.300 -0.163 0.000 1.008 104 V CB 0.679 32.370 31.823 -0.220 0.000 0.990 104 V HN 0.847 nan 8.190 nan 0.000 0.477 105 Q N 2.655 122.313 119.800 -0.237 0.000 2.495 105 Q HA 0.466 4.805 4.340 -0.001 0.000 0.283 105 Q C 1.107 176.996 176.000 -0.185 0.000 1.097 105 Q CA -0.964 54.736 55.803 -0.172 0.000 0.836 105 Q CB 2.029 30.710 28.738 -0.096 0.000 1.426 105 Q HN 0.574 nan 8.270 nan 0.000 0.459 106 R N 0.185 120.625 120.500 -0.100 0.000 2.094 106 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 106 R C 1.450 177.813 176.300 0.105 0.000 1.137 106 R CA 2.626 58.719 56.100 -0.011 0.000 0.943 106 R CB -0.136 30.176 30.300 0.021 0.000 0.850 106 R HN 0.684 nan 8.270 nan 0.000 0.433 107 S N -0.737 114.991 115.700 0.047 0.000 2.523 107 S HA 0.085 4.555 4.470 -0.001 0.000 0.217 107 S C -0.026 174.465 174.600 -0.180 0.000 0.996 107 S CA -0.460 57.773 58.200 0.056 0.000 0.921 107 S CB 0.419 63.621 63.200 0.003 0.000 0.829 107 S HN 0.484 nan 8.310 nan 0.000 0.495 108 E N 0.297 120.261 120.200 -0.393 0.000 2.423 108 E HA 0.399 4.749 4.350 -0.001 0.000 0.280 108 E C -1.808 174.422 176.600 -0.617 0.000 1.030 108 E CA -0.937 55.069 56.400 -0.658 0.000 0.812 108 E CB 0.155 29.693 29.700 -0.269 0.000 1.313 108 E HN 0.112 nan 8.360 nan 0.000 0.456 109 F N 1.043 120.731 119.950 -0.436 0.000 2.420 109 F HA 0.338 4.864 4.527 -0.001 0.000 0.352 109 F C 1.104 176.889 175.800 -0.024 0.000 1.108 109 F CA -0.279 57.623 58.000 -0.162 0.000 1.162 109 F CB 1.031 39.891 39.000 -0.233 0.000 1.118 109 F HN -0.029 nan 8.300 nan 0.000 0.510 110 K N 3.557 124.095 120.400 0.230 0.000 2.240 110 K HA 0.451 4.770 4.320 -0.001 0.000 0.271 110 K C -1.103 175.637 176.600 0.233 0.000 1.018 110 K CA -0.421 56.011 56.287 0.241 0.000 0.874 110 K CB 1.636 34.252 32.500 0.195 0.000 1.098 110 K HN 0.356 nan 8.250 nan 0.000 0.458 111 V N 5.594 125.607 119.914 0.166 0.000 2.370 111 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 111 V C 0.149 176.211 176.094 -0.053 0.000 1.029 111 V CA -0.633 61.651 62.300 -0.028 0.000 0.870 111 V CB 1.403 33.222 31.823 -0.007 0.000 0.984 111 V HN 0.629 nan 8.190 nan 0.000 0.451 112 M N 5.221 124.762 119.600 -0.099 0.000 2.294 112 M HA 0.580 5.060 4.480 -0.001 0.000 0.335 112 M C -1.000 175.237 176.300 -0.105 0.000 1.079 112 M CA -0.598 54.678 55.300 -0.039 0.000 0.982 112 M CB 1.847 34.463 32.600 0.027 0.000 1.651 112 M HN 0.316 nan 8.290 nan 0.000 0.437 113 V N 3.909 123.754 119.914 -0.115 0.000 2.495 113 V HA 0.323 4.442 4.120 -0.001 0.000 0.298 113 V C 0.328 176.369 176.094 -0.088 0.000 1.031 113 V CA -0.711 61.482 62.300 -0.179 0.000 0.871 113 V CB 1.628 33.119 31.823 -0.554 0.000 0.988 113 V HN 0.971 nan 8.190 nan 0.000 0.432 114 N N 4.080 122.780 118.700 -0.000 0.000 2.716 114 N HA -0.225 4.515 4.740 -0.001 0.000 0.250 114 N C 0.713 176.232 175.510 0.015 0.000 1.033 114 N CA 1.285 54.349 53.050 0.023 0.000 0.727 114 N CB -0.882 37.612 38.487 0.012 0.000 0.950 114 N HN 0.961 nan 8.380 nan 0.000 0.541 115 K N -3.002 117.412 120.400 0.022 0.000 3.547 115 K HA -0.238 4.081 4.320 -0.001 0.000 0.309 115 K C -0.481 176.147 176.600 0.047 0.000 1.324 115 K CA 1.505 57.812 56.287 0.034 0.000 0.988 115 K CB -0.592 31.927 32.500 0.032 0.000 1.261 115 K HN 0.452 nan 8.250 nan 0.000 0.444 116 K N 0.861 121.285 120.400 0.040 0.000 2.206 116 K HA 0.247 4.567 4.320 -0.001 0.000 0.264 116 K C -0.158 176.508 176.600 0.111 0.000 0.967 116 K CA -0.787 55.545 56.287 0.076 0.000 0.844 116 K CB 0.878 33.407 32.500 0.050 0.000 1.099 116 K HN 0.027 nan 8.250 nan 0.000 0.441 117 F N 3.417 123.394 119.950 0.045 0.000 2.602 117 F HA -0.071 4.455 4.527 -0.001 0.000 0.385 117 F C 0.309 176.181 175.800 0.121 0.000 1.063 117 F CA 0.111 58.148 58.000 0.061 0.000 1.233 117 F CB 0.249 39.267 39.000 0.030 0.000 1.067 117 F HN 0.602 nan 8.300 nan 0.000 0.564 118 F N 6.051 125.431 119.950 -0.950 0.000 2.539 118 F HA 0.479 5.006 4.527 -0.001 0.000 0.277 118 F C -0.464 174.750 175.800 -0.976 0.000 0.925 118 F CA 0.778 58.319 58.000 -0.766 0.000 1.193 118 F CB 0.022 38.782 39.000 -0.399 0.000 1.128 118 F HN 0.303 nan 8.300 nan 0.000 0.740 119 V N 0.667 119.939 119.914 -1.070 0.000 3.188 119 V HA 0.437 4.556 4.120 -0.001 0.000 0.305 119 V C -1.529 174.475 176.094 -0.150 0.000 1.232 119 V CA -0.538 61.348 62.300 -0.689 0.000 1.043 119 V CB 2.336 33.828 31.823 -0.551 0.000 1.068 119 V HN 0.311 nan 8.190 nan 0.000 0.439 120 Q N 1.552 121.409 119.800 0.096 0.000 2.416 120 Q HA 0.587 4.927 4.340 -0.001 0.000 0.279 120 Q C -2.147 173.956 176.000 0.171 0.000 1.101 120 Q CA -0.682 55.235 55.803 0.190 0.000 0.830 120 Q CB 3.109 31.973 28.738 0.210 0.000 1.402 120 Q HN 0.690 nan 8.270 nan 0.000 0.445 121 Y N 0.885 121.136 120.300 -0.082 0.000 2.301 121 Y HA 0.137 4.686 4.550 -0.001 0.000 0.325 121 Y C -1.079 174.691 175.900 -0.216 0.000 1.103 121 Y CA -0.449 57.541 58.100 -0.183 0.000 1.182 121 Y CB 1.454 39.604 38.460 -0.516 0.000 1.139 121 Y HN 0.562 nan 8.280 nan 0.000 0.443 122 Q N 4.895 124.384 119.800 -0.517 0.000 2.337 122 Q HA 0.123 4.463 4.340 -0.001 0.000 0.270 122 Q C -0.493 175.246 176.000 -0.435 0.000 1.002 122 Q CA -0.338 55.207 55.803 -0.431 0.000 0.888 122 Q CB 0.535 29.109 28.738 -0.273 0.000 1.222 122 Q HN 0.633 nan 8.270 nan 0.000 0.400 123 H N 4.193 123.205 119.070 -0.096 0.000 3.046 123 H HA -0.012 4.544 4.556 -0.000 0.000 0.303 123 H C 0.485 175.824 175.328 0.018 0.000 1.002 123 H CA 0.691 56.758 56.048 0.031 0.000 1.460 123 H CB 0.644 30.448 29.762 0.070 0.000 1.493 123 H HN 0.641 nan 8.280 nan 0.000 0.559 124 R N 2.021 122.644 120.500 0.206 0.000 2.175 124 R HA 0.093 4.433 4.340 -0.001 0.000 0.202 124 R C 0.480 176.873 176.300 0.155 0.000 1.018 124 R CA 0.411 56.598 56.100 0.145 0.000 1.029 124 R CB 0.705 31.102 30.300 0.162 0.000 0.959 124 R HN 0.408 nan 8.270 nan 0.000 0.480 125 V N -0.630 119.400 119.914 0.195 0.000 2.864 125 V HA 0.549 4.668 4.120 -0.001 0.000 0.314 125 V C -2.732 173.419 176.094 0.095 0.000 1.073 125 V CA -3.150 59.225 62.300 0.126 0.000 0.956 125 V CB 1.799 33.688 31.823 0.110 0.000 1.023 125 V HN -0.114 nan 8.190 nan 0.000 0.435 126 P HA 0.114 nan 4.420 nan 0.000 0.265 126 P C -0.038 177.148 177.300 -0.190 0.000 1.193 126 P CA 0.230 63.279 63.100 -0.084 0.000 0.765 126 P CB -0.004 31.678 31.700 -0.030 0.000 0.823 127 Y N 2.124 122.273 120.300 -0.251 0.000 2.373 127 Y HA -0.192 4.358 4.550 -0.001 0.000 0.293 127 Y C 2.237 178.081 175.900 -0.093 0.000 1.129 127 Y CA 1.210 59.149 58.100 -0.268 0.000 1.226 127 Y CB -1.517 36.539 38.460 -0.673 0.000 1.000 127 Y HN 0.534 nan 8.280 nan 0.000 0.549 128 H N 0.728 119.490 119.070 -0.514 0.000 2.518 128 H HA -0.098 4.458 4.556 -0.001 0.000 0.292 128 H C 1.457 176.775 175.328 -0.016 0.000 1.068 128 H CA 1.450 57.348 56.048 -0.250 0.000 1.275 128 H CB -0.565 28.987 29.762 -0.351 0.000 1.375 128 H HN 0.501 nan 8.280 nan 0.000 0.563 129 L N 1.257 122.137 121.223 -0.573 0.000 2.291 129 L HA 0.009 4.348 4.340 -0.001 0.000 0.214 129 L C 0.685 177.567 176.870 0.020 0.000 1.120 129 L CA 0.023 54.690 54.840 -0.289 0.000 0.799 129 L CB 0.100 41.990 42.059 -0.281 0.000 0.925 129 L HN 0.027 nan 8.230 nan 0.000 0.446 130 V N 1.768 121.744 119.914 0.103 0.000 2.439 130 V HA 0.002 4.121 4.120 -0.001 0.000 0.271 130 V C 0.289 176.504 176.094 0.202 0.000 1.040 130 V CA 0.186 62.610 62.300 0.205 0.000 1.002 130 V CB 0.917 32.955 31.823 0.359 0.000 1.000 130 V HN 0.379 nan 8.190 nan 0.000 0.477 131 D N 1.595 122.079 120.400 0.139 0.000 2.520 131 D HA 0.104 4.743 4.640 -0.001 0.000 0.223 131 D C 0.321 176.663 176.300 0.070 0.000 1.186 131 D CA -0.079 53.987 54.000 0.109 0.000 0.821 131 D CB 0.572 41.413 40.800 0.069 0.000 1.072 131 D HN 0.447 nan 8.370 nan 0.000 0.518 132 T N 1.038 115.633 114.554 0.068 0.000 2.848 132 T HA 0.506 4.856 4.350 -0.001 0.000 0.285 132 T C -0.679 174.020 174.700 -0.003 0.000 0.995 132 T CA -0.652 61.449 62.100 0.001 0.000 0.970 132 T CB 2.079 70.895 68.868 -0.086 0.000 0.976 132 T HN 0.163 nan 8.240 nan 0.000 0.441 133 I N 2.723 123.263 120.570 -0.051 0.000 2.377 133 I HA 0.765 4.935 4.170 -0.001 0.000 0.293 133 I C -0.664 175.312 176.117 -0.235 0.000 0.987 133 I CA -0.668 60.507 61.300 -0.209 0.000 1.185 133 I CB 0.683 38.614 38.000 -0.116 0.000 1.341 133 I HN 0.751 nan 8.210 nan 0.000 0.455 134 A N 7.111 129.780 122.820 -0.252 0.000 2.371 134 A HA 0.802 5.121 4.320 -0.001 0.000 0.311 134 A C -1.488 176.053 177.584 -0.072 0.000 1.068 134 A CA -0.488 51.442 52.037 -0.179 0.000 0.744 134 A CB 1.685 20.593 19.000 -0.154 0.000 1.239 134 A HN 0.490 nan 8.150 nan 0.000 0.435 135 V N 1.995 121.938 119.914 0.049 0.000 2.577 135 V HA 0.787 4.907 4.120 -0.001 0.000 0.303 135 V C -0.084 176.069 176.094 0.098 0.000 1.042 135 V CA -0.194 62.165 62.300 0.097 0.000 0.872 135 V CB 1.481 33.387 31.823 0.138 0.000 0.998 135 V HN 1.300 nan 8.190 nan 0.000 0.423 136 S N 2.233 117.993 115.700 0.100 0.000 2.607 136 S HA 1.021 5.490 4.470 -0.001 0.000 0.273 136 S C -0.184 174.487 174.600 0.118 0.000 1.148 136 S CA -0.047 58.205 58.200 0.086 0.000 0.833 136 S CB 2.016 65.254 63.200 0.064 0.000 1.130 136 S HN 2.383 nan 8.310 nan 0.000 0.470 137 G N -0.473 108.380 108.800 0.089 0.000 2.466 137 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.316 137 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.316 137 G C -0.346 174.597 174.900 0.071 0.000 1.270 137 G CA -0.521 44.645 45.100 0.109 0.000 0.982 137 G HN 1.660 nan 8.290 nan 0.000 0.506 138 C N 1.658 121.012 119.300 0.091 0.000 2.896 138 C HA 0.563 5.023 4.460 -0.001 0.000 0.499 138 C C 0.942 175.873 174.990 -0.098 0.000 1.022 138 C CA 0.650 59.677 59.018 0.016 0.000 1.127 138 C CB -3.026 24.735 27.740 0.036 0.000 1.452 138 C HN 0.920 nan 8.230 nan 0.000 0.580 139 L N -0.072 121.060 121.223 -0.151 0.000 2.654 139 L HA 0.814 5.153 4.340 -0.001 0.000 0.257 139 L C -1.354 175.422 176.870 -0.157 0.000 1.093 139 L CA -0.962 53.731 54.840 -0.244 0.000 0.903 139 L CB 1.921 43.662 42.059 -0.530 0.000 1.520 139 L HN 0.313 nan 8.230 nan 0.000 0.402 140 K N 0.829 121.130 120.400 -0.164 0.000 2.464 140 K HA 0.749 5.069 4.320 -0.001 0.000 0.253 140 K C -1.866 174.615 176.600 -0.198 0.000 0.933 140 K CA -0.816 55.383 56.287 -0.146 0.000 0.801 140 K CB 2.537 34.967 32.500 -0.117 0.000 1.271 140 K HN 0.664 nan 8.250 nan 0.000 0.430 141 L N 2.141 123.247 121.223 -0.196 0.000 2.307 141 L HA 0.296 4.635 4.340 -0.001 0.000 0.284 141 L C 1.062 177.793 176.870 -0.232 0.000 1.023 141 L CA -0.521 54.165 54.840 -0.256 0.000 0.810 141 L CB 1.948 43.860 42.059 -0.245 0.000 1.231 141 L HN 1.040 nan 8.230 nan 0.000 0.423 142 S N 3.387 118.900 115.700 -0.312 0.000 2.341 142 S HA 0.152 4.622 4.470 -0.001 0.000 0.216 142 S C 0.105 174.685 174.600 -0.033 0.000 1.034 142 S CA 0.609 58.691 58.200 -0.196 0.000 0.964 142 S CB 0.228 63.256 63.200 -0.286 0.000 0.882 142 S HN 0.461 nan 8.310 nan 0.000 0.469 143 F N -0.992 118.874 119.950 -0.139 0.000 2.713 143 F HA 0.711 5.238 4.527 -0.001 0.000 0.311 143 F C -1.421 174.313 175.800 -0.109 0.000 1.141 143 F CA -1.561 56.377 58.000 -0.104 0.000 0.939 143 F CB 1.061 40.017 39.000 -0.074 0.000 1.325 143 F HN -0.130 nan 8.300 nan 0.000 0.453 144 I N 2.177 122.851 120.570 0.174 0.000 2.439 144 I HA 0.410 4.580 4.170 -0.001 0.000 0.283 144 I C -0.513 175.575 176.117 -0.049 0.000 1.023 144 I CA -0.576 60.742 61.300 0.030 0.000 1.100 144 I CB 2.104 40.139 38.000 0.057 0.000 1.238 144 I HN 0.856 nan 8.210 nan 0.000 0.445 145 T N 1.758 116.260 114.554 -0.088 0.000 2.944 145 T HA 0.702 5.052 4.350 -0.001 0.000 0.284 145 T C -0.639 173.800 174.700 -0.436 0.000 1.010 145 T CA -0.575 61.454 62.100 -0.118 0.000 1.025 145 T CB 1.569 70.484 68.868 0.077 0.000 1.079 145 T HN 0.155 nan 8.240 nan 0.000 0.516 146 F N 0.522 120.553 119.950 0.136 0.000 2.539 146 F HA 0.566 5.093 4.527 -0.001 0.000 0.328 146 F C 0.003 175.876 175.800 0.122 0.000 1.148 146 F CA -0.833 57.254 58.000 0.146 0.000 0.940 146 F CB 2.325 41.404 39.000 0.131 0.000 1.194 146 F HN 0.446 nan 8.300 nan 0.000 0.438 147 Q N 1.046 121.005 119.800 0.264 0.000 2.375 147 Q HA 0.500 4.840 4.340 -0.001 0.000 0.271 147 Q C -0.432 175.684 176.000 0.194 0.000 1.074 147 Q CA -0.722 55.193 55.803 0.187 0.000 0.808 147 Q CB 2.494 31.295 28.738 0.106 0.000 1.327 147 Q HN 0.558 nan 8.270 nan 0.000 0.441 148 T N 1.160 115.828 114.554 0.190 0.000 2.795 148 T HA 0.663 5.013 4.350 -0.001 0.000 0.282 148 T C -0.335 174.451 174.700 0.143 0.000 0.980 148 T CA -0.028 62.180 62.100 0.179 0.000 1.012 148 T CB 0.646 69.636 68.868 0.203 0.000 0.936 148 T HN 0.613 nan 8.240 nan 0.000 0.457 149 Q N 0.000 119.867 119.800 0.112 0.000 2.315 149 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 149 Q CA 0.000 55.852 55.803 0.082 0.000 1.022 149 Q CB 0.000 28.776 28.738 0.064 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481