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 3baq_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIAPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.046 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 3.208 121.936 118.700 0.047 0.000 2.430 2 N HA 0.454 5.194 4.740 -0.001 0.000 0.265 2 N C -0.552 174.893 175.510 -0.108 0.000 1.100 2 N CA 0.183 53.226 53.050 -0.010 0.000 0.961 2 N CB 1.491 39.998 38.487 0.033 0.000 1.075 2 N HN 0.307 nan 8.380 nan 0.000 0.478 3 L N 3.626 124.748 121.223 -0.169 0.000 2.331 3 L HA 0.559 4.898 4.340 -0.001 0.000 0.275 3 L C -1.897 174.913 176.870 -0.099 0.000 1.022 3 L CA -1.883 52.843 54.840 -0.190 0.000 0.812 3 L CB 1.471 43.358 42.059 -0.286 0.000 1.257 3 L HN 0.262 nan 8.230 nan 0.000 0.435 4 P HA 0.293 nan 4.420 nan 0.000 0.276 4 P C -2.538 174.719 177.300 -0.072 0.000 1.252 4 P CA -1.031 62.035 63.100 -0.057 0.000 0.802 4 P CB 0.131 31.807 31.700 -0.040 0.000 1.035 5 P HA 0.238 nan 4.420 nan 0.000 0.341 5 P C 0.203 177.439 177.300 -0.107 0.000 1.332 5 P CA 0.270 63.325 63.100 -0.075 0.000 0.769 5 P CB -0.305 31.364 31.700 -0.052 0.000 1.726 6 G N 0.019 108.755 108.800 -0.107 0.000 2.856 6 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.674 6 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.674 6 G C -0.525 174.216 174.900 -0.266 0.000 1.519 6 G CA 0.048 45.065 45.100 -0.139 0.000 0.940 6 G HN 1.105 nan 8.290 nan 0.000 0.564 7 N N -2.128 116.386 118.700 -0.310 0.000 3.343 7 N HA 0.686 5.425 4.740 -0.001 0.000 0.330 7 N C -0.091 175.105 175.510 -0.522 0.000 1.560 7 N CA -0.830 51.897 53.050 -0.539 0.000 0.752 7 N CB 0.534 38.864 38.487 -0.262 0.000 1.863 7 N HN 0.484 nan 8.380 nan 0.000 0.636 8 Y N -1.016 119.303 120.300 0.031 0.000 2.636 8 Y HA 0.475 5.025 4.550 -0.001 0.000 0.260 8 Y C 1.141 177.057 175.900 0.026 0.000 1.177 8 Y CA -0.627 57.493 58.100 0.034 0.000 1.209 8 Y CB 0.089 38.575 38.460 0.044 0.000 1.166 8 Y HN 0.426 nan 8.280 nan 0.000 0.531 9 K N 0.972 121.423 120.400 0.085 0.000 2.097 9 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 9 K C 0.360 176.994 176.600 0.057 0.000 1.049 9 K CA 1.249 57.575 56.287 0.065 0.000 0.933 9 K CB 0.127 32.643 32.500 0.026 0.000 0.717 9 K HN 0.249 nan 8.250 nan 0.000 0.442 10 K N 0.210 120.640 120.400 0.050 0.000 2.400 10 K HA 0.335 4.655 4.320 -0.001 0.000 0.246 10 K C -2.705 173.922 176.600 0.045 0.000 0.995 10 K CA -2.222 54.087 56.287 0.036 0.000 0.840 10 K CB 1.626 34.136 32.500 0.017 0.000 1.293 10 K HN -0.181 nan 8.250 nan 0.000 0.445 11 P HA 0.137 nan 4.420 nan 0.000 0.272 11 P C -1.008 176.304 177.300 0.021 0.000 1.240 11 P CA -0.204 62.907 63.100 0.019 0.000 0.791 11 P CB 0.722 32.418 31.700 -0.007 0.000 0.978 12 K N 0.449 120.863 120.400 0.023 0.000 2.509 12 K HA 0.541 4.860 4.320 -0.001 0.000 0.266 12 K C -0.494 176.126 176.600 0.033 0.000 0.987 12 K CA -0.882 55.427 56.287 0.037 0.000 0.868 12 K CB 1.525 34.068 32.500 0.072 0.000 1.421 12 K HN 0.409 nan 8.250 nan 0.000 0.444 13 L N 1.849 123.113 121.223 0.067 0.000 2.309 13 L HA 0.489 4.829 4.340 -0.001 0.000 0.282 13 L C -0.127 176.899 176.870 0.260 0.000 1.036 13 L CA -0.916 53.995 54.840 0.119 0.000 0.806 13 L CB 0.842 42.939 42.059 0.064 0.000 1.220 13 L HN 0.272 nan 8.230 nan 0.000 0.429 14 L N 3.890 125.283 121.223 0.283 0.000 2.287 14 L HA 0.286 4.625 4.340 -0.001 0.000 0.280 14 L C -0.776 176.439 176.870 0.574 0.000 1.055 14 L CA -0.481 54.551 54.840 0.321 0.000 0.863 14 L CB 0.505 42.552 42.059 -0.021 0.000 1.245 14 L HN 0.477 nan 8.230 nan 0.000 0.432 15 Y N 3.647 124.212 120.300 0.440 0.000 2.365 15 Y HA 0.185 4.735 4.550 -0.001 0.000 0.340 15 Y C 0.055 176.020 175.900 0.108 0.000 1.016 15 Y CA -0.316 57.911 58.100 0.212 0.000 1.196 15 Y CB 1.051 39.599 38.460 0.147 0.000 1.167 15 Y HN 0.554 nan 8.280 nan 0.000 0.509 16 C N 6.716 125.632 119.300 -0.640 0.000 2.325 16 C HA 0.270 4.730 4.460 -0.001 0.000 0.347 16 C C 1.483 175.892 174.990 -0.968 0.000 1.263 16 C CA 0.218 58.700 59.018 -0.894 0.000 1.806 16 C CB -1.041 26.244 27.740 -0.758 0.000 2.405 16 C HN 1.041 nan 8.230 nan 0.000 0.537 17 S N 4.157 119.472 115.700 -0.642 0.000 2.515 17 S HA -0.128 4.342 4.470 -0.001 0.000 0.231 17 S C 1.544 175.948 174.600 -0.326 0.000 0.987 17 S CA 1.135 59.114 58.200 -0.368 0.000 0.936 17 S CB -0.397 62.764 63.200 -0.065 0.000 0.766 17 S HN 0.876 nan 8.310 nan 0.000 0.528 18 N N 2.881 121.350 118.700 -0.385 0.000 2.022 18 N HA -0.013 4.726 4.740 -0.001 0.000 0.194 18 N C 1.599 176.994 175.510 -0.193 0.000 1.057 18 N CA 2.087 54.977 53.050 -0.266 0.000 0.849 18 N CB -0.991 37.329 38.487 -0.278 0.000 1.044 18 N HN 0.482 nan 8.380 nan 0.000 0.424 19 G N -2.763 105.937 108.800 -0.168 0.000 3.159 19 G HA2 0.356 4.315 3.960 -0.001 0.000 0.232 19 G HA3 0.356 4.315 3.960 -0.001 0.000 0.232 19 G C 0.620 175.304 174.900 -0.361 0.000 1.116 19 G CA 0.273 45.304 45.100 -0.114 0.000 0.767 19 G HN 0.696 nan 8.290 nan 0.000 0.547 20 G N -0.017 108.489 108.800 -0.491 0.000 2.147 20 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 20 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 20 G C 0.020 174.451 174.900 -0.782 0.000 1.005 20 G CA 0.244 44.946 45.100 -0.664 0.000 0.713 20 G HN 0.713 nan 8.290 nan 0.000 0.515 21 H N -1.145 117.573 119.070 -0.587 0.000 2.482 21 H HA 0.658 5.214 4.556 -0.000 0.000 0.344 21 H C 0.083 175.130 175.328 -0.468 0.000 1.151 21 H CA -0.326 55.467 56.048 -0.425 0.000 1.300 21 H CB 0.651 30.299 29.762 -0.191 0.000 1.494 21 H HN 0.131 nan 8.280 nan 0.000 0.542 22 F N 1.229 121.289 119.950 0.184 0.000 2.404 22 F HA 0.172 4.698 4.527 -0.001 0.000 0.339 22 F C 0.054 175.945 175.800 0.151 0.000 1.105 22 F CA -0.959 57.151 58.000 0.184 0.000 1.087 22 F CB 0.633 39.731 39.000 0.164 0.000 1.143 22 F HN 0.284 nan 8.300 nan 0.000 0.491 23 L N 4.362 125.774 121.223 0.315 0.000 2.455 23 L HA 0.269 4.609 4.340 -0.001 0.000 0.272 23 L C -0.025 176.915 176.870 0.117 0.000 1.174 23 L CA 0.290 55.224 54.840 0.156 0.000 0.869 23 L CB 0.115 42.178 42.059 0.008 0.000 1.130 23 L HN 0.714 nan 8.230 nan 0.000 0.474 24 R N 5.458 126.008 120.500 0.083 0.000 2.561 24 R HA 0.628 4.967 4.340 -0.001 0.000 0.297 24 R C -1.530 174.790 176.300 0.033 0.000 0.969 24 R CA -0.630 55.518 56.100 0.080 0.000 0.879 24 R CB 1.047 31.413 30.300 0.111 0.000 1.178 24 R HN 0.737 nan 8.270 nan 0.000 0.445 25 I N 4.348 124.935 120.570 0.030 0.000 2.405 25 I HA 0.362 4.532 4.170 -0.001 0.000 0.280 25 I C 0.289 176.378 176.117 -0.046 0.000 1.027 25 I CA -0.719 60.575 61.300 -0.010 0.000 1.161 25 I CB 1.704 39.687 38.000 -0.028 0.000 1.300 25 I HN 0.709 nan 8.210 nan 0.000 0.463 26 A N 7.742 130.500 122.820 -0.103 0.000 2.366 26 A HA 0.420 4.739 4.320 -0.001 0.000 0.249 26 A C -1.621 175.806 177.584 -0.263 0.000 1.084 26 A CA -1.046 50.827 52.037 -0.273 0.000 0.794 26 A CB -0.073 18.826 19.000 -0.169 0.000 1.034 26 A HN 0.518 nan 8.150 nan 0.000 0.491 27 P HA -0.175 nan 4.420 nan 0.000 0.217 27 P C 0.513 177.759 177.300 -0.090 0.000 1.148 27 P CA 1.765 64.749 63.100 -0.192 0.000 0.828 27 P CB 0.012 31.606 31.700 -0.176 0.000 0.783 28 D N -2.075 118.276 120.400 -0.082 0.000 2.336 28 D HA 0.069 4.708 4.640 -0.001 0.000 0.229 28 D C 1.397 177.694 176.300 -0.005 0.000 1.061 28 D CA 0.645 54.625 54.000 -0.033 0.000 0.875 28 D CB -0.939 39.844 40.800 -0.029 0.000 0.904 28 D HN 0.242 nan 8.370 nan 0.000 0.525 29 G N 0.063 108.859 108.800 -0.006 0.000 2.175 29 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 29 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 29 G C 0.494 175.428 174.900 0.056 0.000 0.982 29 G CA 0.395 45.523 45.100 0.047 0.000 0.641 29 G HN 0.776 nan 8.290 nan 0.000 0.527 30 T N -1.091 113.473 114.554 0.017 0.000 2.913 30 T HA 0.628 4.978 4.350 -0.001 0.000 0.297 30 T C 0.055 174.761 174.700 0.011 0.000 1.029 30 T CA -0.073 62.039 62.100 0.021 0.000 1.104 30 T CB 2.618 71.487 68.868 0.000 0.000 0.964 30 T HN 0.905 nan 8.240 nan 0.000 0.532 31 V N 3.759 123.684 119.914 0.018 0.000 2.604 31 V HA 0.711 4.830 4.120 -0.001 0.000 0.305 31 V C -0.555 175.537 176.094 -0.004 0.000 1.043 31 V CA -0.656 61.646 62.300 0.004 0.000 0.888 31 V CB 1.613 33.438 31.823 0.003 0.000 0.995 31 V HN 1.262 nan 8.190 nan 0.000 0.429 32 D N 2.604 123.001 120.400 -0.005 0.000 3.182 32 D HA 0.529 5.168 4.640 -0.001 0.000 0.352 32 D C -0.370 175.925 176.300 -0.008 0.000 1.421 32 D CA -0.056 53.929 54.000 -0.024 0.000 0.912 32 D CB 1.393 42.174 40.800 -0.032 0.000 1.461 32 D HN 0.797 nan 8.370 nan 0.000 0.548 33 G N -1.586 107.182 108.800 -0.053 0.000 2.563 33 G HA2 0.571 4.531 3.960 -0.001 0.000 0.302 33 G HA3 0.571 4.531 3.960 -0.001 0.000 0.302 33 G C -1.347 173.616 174.900 0.106 0.000 1.301 33 G CA -0.402 44.708 45.100 0.017 0.000 0.965 33 G HN 0.558 nan 8.290 nan 0.000 0.480 34 T N -0.804 113.913 114.554 0.273 0.000 2.903 34 T HA 0.440 4.789 4.350 -0.001 0.000 0.299 34 T C 0.680 175.591 174.700 0.352 0.000 1.093 34 T CA -0.679 61.613 62.100 0.320 0.000 1.002 34 T CB 1.695 70.701 68.868 0.229 0.000 1.127 34 T HN 0.392 nan 8.240 nan 0.000 0.488 35 R N 0.988 121.627 120.500 0.231 0.000 2.300 35 R HA 0.121 4.461 4.340 -0.001 0.000 0.199 35 R C -0.173 176.311 176.300 0.306 0.000 0.920 35 R CA -0.110 56.075 56.100 0.143 0.000 1.046 35 R CB 0.120 30.390 30.300 -0.049 0.000 0.984 35 R HN 0.537 nan 8.270 nan 0.000 0.493 36 D N 1.383 121.936 120.400 0.256 0.000 2.344 36 D HA 0.005 4.644 4.640 -0.001 0.000 0.253 36 D C 0.751 177.137 176.300 0.144 0.000 1.255 36 D CA 0.122 54.229 54.000 0.178 0.000 0.894 36 D CB 0.661 41.529 40.800 0.113 0.000 1.067 36 D HN -0.029 nan 8.370 nan 0.000 0.492 37 R N 1.858 122.413 120.500 0.092 0.000 2.285 37 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 37 R C 1.716 177.935 176.300 -0.135 0.000 1.068 37 R CA 0.927 56.940 56.100 -0.146 0.000 1.004 37 R CB -0.070 30.167 30.300 -0.105 0.000 0.873 37 R HN 0.443 nan 8.270 nan 0.000 0.467 38 S N 0.130 115.800 115.700 -0.051 0.000 2.593 38 S HA -0.045 4.424 4.470 -0.001 0.000 0.217 38 S C 0.561 175.125 174.600 -0.060 0.000 0.966 38 S CA -0.325 57.842 58.200 -0.054 0.000 0.914 38 S CB 0.028 63.214 63.200 -0.024 0.000 0.776 38 S HN 0.108 nan 8.310 nan 0.000 0.523 39 D N 1.512 121.884 120.400 -0.048 0.000 2.455 39 D HA 0.032 4.671 4.640 -0.001 0.000 0.241 39 D C 0.387 176.614 176.300 -0.122 0.000 1.138 39 D CA 0.114 54.092 54.000 -0.036 0.000 0.877 39 D CB 0.857 41.680 40.800 0.038 0.000 1.187 39 D HN 0.190 nan 8.370 nan 0.000 0.451 40 Q N 2.073 121.735 119.800 -0.230 0.000 2.403 40 Q HA -0.026 4.314 4.340 -0.001 0.000 0.203 40 Q C 0.168 175.837 176.000 -0.551 0.000 0.932 40 Q CA 0.541 56.111 55.803 -0.389 0.000 0.945 40 Q CB -0.003 28.464 28.738 -0.451 0.000 1.045 40 Q HN 0.560 nan 8.270 nan 0.000 0.511 41 H N -0.759 118.297 119.070 -0.023 0.000 2.512 41 H HA 0.220 4.775 4.556 -0.001 0.000 0.276 41 H C 1.256 176.573 175.328 -0.018 0.000 1.126 41 H CA -0.058 55.977 56.048 -0.022 0.000 1.060 41 H CB 0.241 29.997 29.762 -0.010 0.000 1.646 41 H HN 0.170 nan 8.280 nan 0.000 0.571 42 I N -2.648 117.932 120.570 0.016 0.000 4.082 42 I HA 0.246 4.416 4.170 -0.001 0.000 0.337 42 I C -0.346 175.753 176.117 -0.030 0.000 1.352 42 I CA -0.407 60.905 61.300 0.020 0.000 1.097 42 I CB 0.443 38.451 38.000 0.012 0.000 1.048 42 I HN -0.138 nan 8.210 nan 0.000 0.393 43 Q N 2.920 122.685 119.800 -0.059 0.000 2.307 43 Q HA 0.602 4.942 4.340 -0.001 0.000 0.259 43 Q C -0.965 175.005 176.000 -0.049 0.000 0.998 43 Q CA 0.517 56.282 55.803 -0.064 0.000 0.923 43 Q CB 1.484 30.174 28.738 -0.080 0.000 1.196 43 Q HN 0.442 nan 8.270 nan 0.000 0.416 44 L N 2.073 123.271 121.223 -0.041 0.000 2.346 44 L HA 0.529 4.869 4.340 -0.001 0.000 0.274 44 L C -0.400 176.449 176.870 -0.035 0.000 1.007 44 L CA -1.213 53.594 54.840 -0.054 0.000 0.818 44 L CB 1.920 43.935 42.059 -0.074 0.000 1.284 44 L HN 0.443 nan 8.230 nan 0.000 0.424 45 Q N 2.623 122.396 119.800 -0.045 0.000 2.333 45 Q HA 0.575 4.914 4.340 -0.001 0.000 0.265 45 Q C -1.536 174.464 176.000 0.001 0.000 0.989 45 Q CA -0.338 55.460 55.803 -0.009 0.000 0.842 45 Q CB 1.658 30.383 28.738 -0.023 0.000 1.262 45 Q HN 0.435 nan 8.270 nan 0.000 0.451 46 L N 2.362 123.619 121.223 0.056 0.000 2.360 46 L HA 0.761 5.101 4.340 -0.001 0.000 0.271 46 L C -0.429 176.390 176.870 -0.085 0.000 1.057 46 L CA 0.054 54.909 54.840 0.024 0.000 0.803 46 L CB 1.969 44.110 42.059 0.137 0.000 1.207 46 L HN 0.890 nan 8.230 nan 0.000 0.445 47 S N 0.412 115.953 115.700 -0.265 0.000 2.536 47 S HA 0.876 5.346 4.470 -0.001 0.000 0.271 47 S C -0.932 173.352 174.600 -0.527 0.000 1.134 47 S CA -0.804 57.195 58.200 -0.334 0.000 0.897 47 S CB 1.550 64.745 63.200 -0.009 0.000 1.094 47 S HN 0.778 nan 8.310 nan 0.000 0.473 48 A N 1.132 123.617 122.820 -0.559 0.000 2.289 48 A HA 0.655 4.975 4.320 -0.001 0.000 0.298 48 A C 0.750 178.224 177.584 -0.183 0.000 1.208 48 A CA -0.428 51.394 52.037 -0.359 0.000 0.845 48 A CB 0.585 19.507 19.000 -0.129 0.000 1.125 48 A HN 0.963 nan 8.150 nan 0.000 0.517 49 E N 1.458 121.522 120.200 -0.227 0.000 2.216 49 E HA 0.149 4.499 4.350 -0.001 0.000 0.192 49 E C 0.176 176.715 176.600 -0.100 0.000 0.973 49 E CA 1.215 57.492 56.400 -0.206 0.000 0.851 49 E CB 0.303 29.763 29.700 -0.401 0.000 0.804 49 E HN 0.596 nan 8.360 nan 0.000 0.477 50 S N -1.444 114.214 115.700 -0.070 0.000 2.625 50 S HA 0.399 4.868 4.470 -0.001 0.000 0.271 50 S C -1.302 173.328 174.600 0.050 0.000 1.161 50 S CA -0.804 57.396 58.200 -0.000 0.000 0.820 50 S CB 1.676 64.877 63.200 0.001 0.000 1.137 50 S HN -0.069 nan 8.310 nan 0.000 0.470 51 V N 2.218 122.199 119.914 0.111 0.000 2.540 51 V HA 0.378 4.498 4.120 -0.001 0.000 0.297 51 V C 1.540 177.740 176.094 0.177 0.000 1.024 51 V CA 1.548 63.946 62.300 0.162 0.000 1.105 51 V CB -0.146 31.823 31.823 0.244 0.000 0.938 51 V HN 1.417 nan 8.190 nan 0.000 0.482 52 G N 3.824 112.672 108.800 0.080 0.000 2.179 52 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.260 52 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.260 52 G C 0.037 174.976 174.900 0.064 0.000 0.977 52 G CA 0.285 45.394 45.100 0.015 0.000 0.641 52 G HN 0.706 nan 8.290 nan 0.000 0.533 53 E N 0.065 120.291 120.200 0.043 0.000 2.158 53 E HA 0.559 4.909 4.350 -0.001 0.000 0.271 53 E C 0.097 176.645 176.600 -0.087 0.000 0.911 53 E CA -0.401 55.993 56.400 -0.009 0.000 0.767 53 E CB 2.547 32.210 29.700 -0.061 0.000 1.120 53 E HN 0.744 nan 8.360 nan 0.000 0.405 54 V N 0.111 120.007 119.914 -0.029 0.000 3.040 54 V HA 0.560 4.680 4.120 -0.001 0.000 0.312 54 V C -1.267 174.828 176.094 0.002 0.000 1.115 54 V CA -0.900 61.347 62.300 -0.088 0.000 0.998 54 V CB 1.215 33.053 31.823 0.025 0.000 1.042 54 V HN 0.470 nan 8.190 nan 0.000 0.433 55 Y N 1.460 121.798 120.300 0.064 0.000 2.457 55 Y HA 0.777 5.327 4.550 -0.001 0.000 0.333 55 Y C 0.119 176.069 175.900 0.083 0.000 1.119 55 Y CA -1.612 56.587 58.100 0.164 0.000 1.143 55 Y CB 1.840 40.447 38.460 0.246 0.000 1.230 55 Y HN 0.583 nan 8.280 nan 0.000 0.469 56 I N 2.935 123.666 120.570 0.268 0.000 2.439 56 I HA 0.349 4.519 4.170 -0.001 0.000 0.285 56 I C -0.760 175.333 176.117 -0.040 0.000 1.021 56 I CA -0.697 60.608 61.300 0.008 0.000 1.091 56 I CB 1.620 39.505 38.000 -0.192 0.000 1.242 56 I HN 0.411 nan 8.210 nan 0.000 0.439 57 K N 4.328 124.652 120.400 -0.126 0.000 2.378 57 K HA 0.466 4.785 4.320 -0.001 0.000 0.252 57 K C -0.382 176.104 176.600 -0.190 0.000 0.931 57 K CA -0.499 55.623 56.287 -0.275 0.000 0.794 57 K CB 2.008 34.206 32.500 -0.504 0.000 1.181 57 K HN 0.502 nan 8.250 nan 0.000 0.425 58 S N 1.886 117.482 115.700 -0.173 0.000 2.516 58 S HA -0.006 4.464 4.470 -0.001 0.000 0.282 58 S C 1.122 175.661 174.600 -0.102 0.000 1.286 58 S CA 0.182 58.325 58.200 -0.095 0.000 1.066 58 S CB 0.568 63.743 63.200 -0.042 0.000 0.884 58 S HN 0.741 nan 8.310 nan 0.000 0.491 59 T N 2.081 116.590 114.554 -0.075 0.000 2.942 59 T HA -0.014 4.335 4.350 -0.001 0.000 0.265 59 T C 1.462 176.130 174.700 -0.054 0.000 1.062 59 T CA 1.019 63.077 62.100 -0.070 0.000 1.139 59 T CB -0.359 68.474 68.868 -0.059 0.000 0.883 59 T HN 0.649 nan 8.240 nan 0.000 0.468 60 E N 2.000 122.178 120.200 -0.037 0.000 2.107 60 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 60 E C 2.174 178.789 176.600 0.024 0.000 0.982 60 E CA 1.764 58.153 56.400 -0.018 0.000 0.809 60 E CB -0.315 29.359 29.700 -0.043 0.000 0.756 60 E HN 0.770 nan 8.360 nan 0.000 0.459 61 T N -5.159 109.413 114.554 0.029 0.000 2.975 61 T HA 0.352 4.702 4.350 -0.001 0.000 0.257 61 T C 1.480 176.159 174.700 -0.036 0.000 1.003 61 T CA 0.497 62.607 62.100 0.016 0.000 0.932 61 T CB 0.611 69.500 68.868 0.034 0.000 1.087 61 T HN 0.272 nan 8.240 nan 0.000 0.512 62 G N 1.450 110.196 108.800 -0.089 0.000 2.179 62 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 62 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 62 G C -0.065 174.685 174.900 -0.250 0.000 0.977 62 G CA 0.206 45.207 45.100 -0.165 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.538 119.167 119.800 -0.159 0.000 2.373 63 Q HA 0.482 4.822 4.340 -0.001 0.000 0.255 63 Q C -0.481 175.386 176.000 -0.222 0.000 0.980 63 Q CA -0.060 55.678 55.803 -0.108 0.000 0.882 63 Q CB 0.540 29.257 28.738 -0.035 0.000 1.249 63 Q HN 0.442 nan 8.270 nan 0.000 0.438 64 Y N 0.949 121.189 120.300 -0.100 0.000 2.323 64 Y HA 0.237 4.786 4.550 -0.001 0.000 0.331 64 Y C 0.023 175.849 175.900 -0.125 0.000 1.092 64 Y CA -0.857 57.174 58.100 -0.115 0.000 1.150 64 Y CB 0.766 39.125 38.460 -0.168 0.000 1.200 64 Y HN 0.507 nan 8.280 nan 0.000 0.472 65 L N 3.236 124.496 121.223 0.062 0.000 2.456 65 L HA 0.571 4.911 4.340 -0.001 0.000 0.272 65 L C -0.229 176.710 176.870 0.115 0.000 1.189 65 L CA 0.314 55.149 54.840 -0.009 0.000 0.846 65 L CB -0.085 41.902 42.059 -0.120 0.000 1.111 65 L HN 0.747 nan 8.230 nan 0.000 0.475 66 A N 6.039 128.807 122.820 -0.086 0.000 2.606 66 A HA 0.680 5.000 4.320 -0.001 0.000 0.293 66 A C -1.239 176.374 177.584 0.048 0.000 1.082 66 A CA -0.666 51.316 52.037 -0.092 0.000 0.685 66 A CB 1.320 19.920 19.000 -0.667 0.000 1.284 66 A HN 0.768 nan 8.150 nan 0.000 0.408 67 M N 2.441 122.207 119.600 0.277 0.000 2.181 67 M HA 0.435 4.914 4.480 -0.001 0.000 0.323 67 M C -0.790 175.783 176.300 0.455 0.000 1.004 67 M CA -0.592 54.939 55.300 0.386 0.000 0.941 67 M CB 1.097 33.961 32.600 0.441 0.000 1.579 67 M HN 0.953 nan 8.290 nan 0.000 0.427 68 D N 2.086 122.765 120.400 0.464 0.000 2.414 68 D HA 0.045 4.684 4.640 -0.001 0.000 0.251 68 D C 0.756 177.235 176.300 0.299 0.000 1.252 68 D CA -0.219 53.990 54.000 0.348 0.000 0.999 68 D CB 0.365 41.244 40.800 0.132 0.000 1.093 68 D HN 0.599 nan 8.370 nan 0.000 0.515 69 T N -1.672 113.031 114.554 0.247 0.000 2.946 69 T HA -0.130 4.220 4.350 -0.001 0.000 0.271 69 T C 0.420 175.256 174.700 0.226 0.000 1.104 69 T CA 1.135 63.393 62.100 0.263 0.000 1.114 69 T CB -0.418 68.563 68.868 0.188 0.000 0.867 69 T HN 0.334 nan 8.240 nan 0.000 0.513 70 D N -0.378 120.091 120.400 0.116 0.000 2.424 70 D HA 0.308 4.947 4.640 -0.001 0.000 0.220 70 D C 1.345 177.512 176.300 -0.221 0.000 1.150 70 D CA 0.574 54.581 54.000 0.011 0.000 0.831 70 D CB 0.218 41.012 40.800 -0.010 0.000 0.981 70 D HN 0.503 nan 8.370 nan 0.000 0.500 71 G N 0.968 109.607 108.800 -0.269 0.000 2.159 71 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.256 71 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.256 71 G C 0.269 175.050 174.900 -0.199 0.000 0.977 71 G CA -0.109 44.651 45.100 -0.568 0.000 0.652 71 G HN 0.339 nan 8.290 nan 0.000 0.531 72 L N 0.784 121.986 121.223 -0.035 0.000 2.292 72 L HA 0.555 4.894 4.340 -0.001 0.000 0.284 72 L C 1.090 178.064 176.870 0.174 0.000 1.065 72 L CA -0.980 53.882 54.840 0.036 0.000 0.806 72 L CB 1.230 43.306 42.059 0.029 0.000 1.175 72 L HN 0.019 nan 8.230 nan 0.000 0.431 73 L N 4.054 125.360 121.223 0.139 0.000 2.426 73 L HA 0.280 4.620 4.340 -0.001 0.000 0.271 73 L C -0.501 176.505 176.870 0.225 0.000 1.169 73 L CA -0.091 54.848 54.840 0.165 0.000 0.836 73 L CB 0.280 42.380 42.059 0.068 0.000 1.112 73 L HN 0.516 nan 8.230 nan 0.000 0.465 74 Y N 0.308 120.652 120.300 0.073 0.000 2.638 74 Y HA 0.743 5.292 4.550 -0.001 0.000 0.335 74 Y C -0.230 175.709 175.900 0.065 0.000 1.155 74 Y CA -1.505 56.626 58.100 0.052 0.000 1.046 74 Y CB 1.188 39.677 38.460 0.048 0.000 1.303 74 Y HN 0.456 nan 8.280 nan 0.000 0.460 75 G N 1.055 109.908 108.800 0.090 0.000 2.319 75 G HA2 0.445 4.404 3.960 -0.001 0.000 0.308 75 G HA3 0.445 4.404 3.960 -0.001 0.000 0.308 75 G C -1.125 173.835 174.900 0.098 0.000 1.117 75 G CA -0.557 44.543 45.100 -0.001 0.000 0.903 75 G HN 0.683 nan 8.290 nan 0.000 0.436 76 S N 1.193 116.893 115.700 0.000 0.000 2.475 76 S HA 0.248 4.717 4.470 -0.001 0.000 0.298 76 S C 1.116 175.819 174.600 0.172 0.000 1.119 76 S CA -0.713 57.578 58.200 0.151 0.000 1.085 76 S CB 1.385 64.619 63.200 0.056 0.000 1.028 76 S HN 0.559 nan 8.310 nan 0.000 0.489 77 Q N 1.808 121.699 119.800 0.151 0.000 2.230 77 Q HA 0.036 4.376 4.340 -0.001 0.000 0.202 77 Q C 0.789 176.880 176.000 0.153 0.000 0.963 77 Q CA 0.837 56.718 55.803 0.129 0.000 0.866 77 Q CB -0.200 28.588 28.738 0.083 0.000 0.931 77 Q HN 0.865 nan 8.270 nan 0.000 0.452 78 T N -1.300 113.302 114.554 0.079 0.000 2.906 78 T HA 0.524 4.873 4.350 -0.001 0.000 0.295 78 T C -2.862 171.619 174.700 -0.366 0.000 1.061 78 T CA -2.204 59.860 62.100 -0.060 0.000 1.000 78 T CB 2.715 71.551 68.868 -0.055 0.000 1.103 78 T HN -0.179 nan 8.240 nan 0.000 0.486 79 P HA 0.332 nan 4.420 nan 0.000 0.281 79 P C -1.210 175.846 177.300 -0.407 0.000 1.252 79 P CA -0.271 62.207 63.100 -1.036 0.000 0.778 79 P CB 0.681 31.466 31.700 -1.525 0.000 0.895 80 N N 0.432 118.984 118.700 -0.246 0.000 3.278 80 N HA 0.162 4.901 4.740 -0.001 0.000 0.307 80 N C 0.628 176.116 175.510 -0.037 0.000 1.551 80 N CA -0.836 52.160 53.050 -0.090 0.000 0.794 80 N CB 0.258 38.723 38.487 -0.037 0.000 1.770 80 N HN 0.178 nan 8.380 nan 0.000 0.612 81 E N -0.404 119.777 120.200 -0.031 0.000 2.267 81 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 81 E C 0.229 176.778 176.600 -0.084 0.000 0.998 81 E CA 1.088 57.455 56.400 -0.055 0.000 0.830 81 E CB -0.127 29.532 29.700 -0.069 0.000 0.751 81 E HN 0.597 nan 8.360 nan 0.000 0.491 82 E N -0.485 119.694 120.200 -0.035 0.000 2.481 82 E HA -0.036 4.314 4.350 -0.001 0.000 0.195 82 E C 1.356 177.878 176.600 -0.130 0.000 1.047 82 E CA 0.091 56.475 56.400 -0.026 0.000 0.867 82 E CB 0.202 29.997 29.700 0.158 0.000 0.858 82 E HN 0.243 nan 8.360 nan 0.000 0.513 83 C N 0.744 119.992 119.300 -0.087 0.000 2.696 83 C HA 0.229 4.688 4.460 -0.001 0.000 0.264 83 C C 0.966 175.985 174.990 0.049 0.000 1.288 83 C CA -0.459 58.577 59.018 0.028 0.000 1.717 83 C CB -0.630 27.125 27.740 0.026 0.000 1.893 83 C HN 0.272 nan 8.230 nan 0.000 0.577 84 L N 1.175 122.275 121.223 -0.204 0.000 2.305 84 L HA 0.458 4.797 4.340 -0.001 0.000 0.281 84 L C -0.736 175.805 176.870 -0.549 0.000 1.085 84 L CA 0.163 54.857 54.840 -0.244 0.000 0.813 84 L CB 0.658 42.590 42.059 -0.212 0.000 1.157 84 L HN 0.141 nan 8.230 nan 0.000 0.436 85 F N 2.830 122.808 119.950 0.046 0.000 2.563 85 F HA 0.464 4.990 4.527 -0.000 0.000 0.316 85 F C -0.172 175.678 175.800 0.084 0.000 1.076 85 F CA -0.705 57.356 58.000 0.100 0.000 0.921 85 F CB 1.707 40.833 39.000 0.210 0.000 1.209 85 F HN 0.140 nan 8.300 nan 0.000 0.462 86 L N 2.353 123.705 121.223 0.216 0.000 2.283 86 L HA 0.332 4.672 4.340 -0.001 0.000 0.287 86 L C 0.050 176.980 176.870 0.101 0.000 1.073 86 L CA -0.267 54.649 54.840 0.127 0.000 0.822 86 L CB 0.816 42.924 42.059 0.082 0.000 1.186 86 L HN 0.644 nan 8.230 nan 0.000 0.436 87 E N 5.069 125.297 120.200 0.047 0.000 2.130 87 E HA 0.308 4.658 4.350 -0.001 0.000 0.284 87 E C -0.828 175.690 176.600 -0.137 0.000 1.018 87 E CA -0.696 55.608 56.400 -0.161 0.000 0.817 87 E CB 0.722 30.427 29.700 0.009 0.000 1.078 87 E HN 0.432 nan 8.360 nan 0.000 0.396 88 R N 3.209 123.613 120.500 -0.159 0.000 2.795 88 R HA 0.373 4.713 4.340 -0.001 0.000 0.275 88 R C -0.761 175.526 176.300 -0.021 0.000 0.981 88 R CA -1.136 54.933 56.100 -0.053 0.000 0.917 88 R CB 1.167 31.509 30.300 0.070 0.000 1.202 88 R HN 0.550 nan 8.270 nan 0.000 0.469 89 L N 1.274 122.500 121.223 0.004 0.000 2.417 89 L HA 0.298 4.638 4.340 -0.001 0.000 0.268 89 L C -0.221 176.719 176.870 0.117 0.000 1.158 89 L CA 0.435 55.302 54.840 0.045 0.000 0.819 89 L CB 0.539 42.614 42.059 0.025 0.000 1.112 89 L HN 0.579 nan 8.230 nan 0.000 0.458 90 E N 2.125 122.425 120.200 0.167 0.000 2.331 90 E HA 0.310 4.660 4.350 -0.001 0.000 0.275 90 E C -0.796 175.954 176.600 0.251 0.000 0.895 90 E CA -0.319 56.209 56.400 0.213 0.000 0.753 90 E CB 1.212 31.054 29.700 0.237 0.000 1.216 90 E HN 0.591 nan 8.360 nan 0.000 0.434 91 E N 2.496 122.818 120.200 0.202 0.000 2.494 91 E HA -0.336 4.014 4.350 -0.001 0.000 0.249 91 E C -0.669 176.032 176.600 0.169 0.000 1.184 91 E CA 0.810 57.329 56.400 0.198 0.000 0.727 91 E CB -1.587 28.286 29.700 0.288 0.000 1.281 91 E HN 0.775 nan 8.360 nan 0.000 0.405 92 N N -2.044 116.733 118.700 0.127 0.000 2.693 92 N HA -0.281 4.459 4.740 -0.001 0.000 0.249 92 N C 0.306 175.889 175.510 0.122 0.000 1.119 92 N CA 1.631 54.736 53.050 0.091 0.000 0.717 92 N CB -0.796 37.725 38.487 0.058 0.000 1.071 92 N HN 0.647 nan 8.380 nan 0.000 0.555 93 H N -2.876 116.175 119.070 -0.032 0.000 2.040 93 H HA 0.239 4.794 4.556 -0.001 0.000 0.152 93 H C -0.411 174.797 175.328 -0.200 0.000 0.955 93 H CA 0.204 56.141 56.048 -0.186 0.000 0.849 93 H CB 0.245 29.771 29.762 -0.394 0.000 0.800 93 H HN 0.172 nan 8.280 nan 0.000 0.375 94 Y N 0.912 121.224 120.300 0.019 0.000 2.334 94 Y HA 0.400 4.950 4.550 -0.001 0.000 0.325 94 Y C 0.173 176.082 175.900 0.015 0.000 1.308 94 Y CA -0.674 57.411 58.100 -0.025 0.000 1.389 94 Y CB 0.545 39.039 38.460 0.058 0.000 1.328 94 Y HN 0.160 nan 8.280 nan 0.000 0.532 95 N N -0.110 118.747 118.700 0.262 0.000 2.399 95 N HA 0.440 5.180 4.740 -0.001 0.000 0.295 95 N C -0.989 174.603 175.510 0.136 0.000 1.048 95 N CA -0.639 52.479 53.050 0.113 0.000 0.886 95 N CB 1.585 40.156 38.487 0.140 0.000 1.185 95 N HN 0.627 nan 8.380 nan 0.000 0.487 96 T N -1.543 112.964 114.554 -0.078 0.000 2.916 96 T HA 0.627 4.977 4.350 -0.001 0.000 0.292 96 T C -1.198 173.296 174.700 -0.344 0.000 1.055 96 T CA -0.627 61.513 62.100 0.067 0.000 1.009 96 T CB 0.944 69.969 68.868 0.260 0.000 1.118 96 T HN 0.281 nan 8.240 nan 0.000 0.497 97 Y N 0.499 120.966 120.300 0.279 0.000 2.327 97 Y HA 0.564 5.113 4.550 -0.001 0.000 0.325 97 Y C -0.221 175.849 175.900 0.283 0.000 0.999 97 Y CA -1.111 57.103 58.100 0.191 0.000 1.195 97 Y CB 1.214 39.613 38.460 -0.101 0.000 1.132 97 Y HN 0.583 nan 8.280 nan 0.000 0.455 98 I N 2.190 122.920 120.570 0.267 0.000 2.353 98 I HA 0.216 4.386 4.170 -0.001 0.000 0.293 98 I C 0.438 176.690 176.117 0.224 0.000 0.992 98 I CA -0.713 60.602 61.300 0.024 0.000 1.268 98 I CB 1.579 39.431 38.000 -0.246 0.000 1.387 98 I HN 0.536 nan 8.210 nan 0.000 0.478 99 S N 5.815 121.645 115.700 0.216 0.000 2.546 99 S HA -0.031 4.439 4.470 -0.001 0.000 0.290 99 S C 1.216 175.741 174.600 -0.125 0.000 1.262 99 S CA -0.042 58.164 58.200 0.010 0.000 1.083 99 S CB 0.339 63.678 63.200 0.231 0.000 0.859 99 S HN 0.753 nan 8.310 nan 0.000 0.495 100 K N 4.150 124.400 120.400 -0.249 0.000 2.026 100 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 100 K C 2.038 178.502 176.600 -0.227 0.000 1.048 100 K CA 1.622 57.796 56.287 -0.189 0.000 0.929 100 K CB -0.255 32.134 32.500 -0.185 0.000 0.713 100 K HN 0.622 nan 8.250 nan 0.000 0.439 101 K N 0.213 120.437 120.400 -0.293 0.000 2.113 101 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 101 K C 0.792 176.996 176.600 -0.660 0.000 1.047 101 K CA 1.619 57.641 56.287 -0.441 0.000 0.928 101 K CB -0.011 32.203 32.500 -0.478 0.000 0.716 101 K HN 0.361 nan 8.250 nan 0.000 0.446 102 H N -1.204 117.708 119.070 -0.263 0.000 2.467 102 H HA 0.347 4.902 4.556 -0.001 0.000 0.275 102 H C 0.869 175.962 175.328 -0.391 0.000 1.131 102 H CA 0.414 56.183 56.048 -0.465 0.000 0.989 102 H CB 0.687 29.971 29.762 -0.797 0.000 1.696 102 H HN 0.274 nan 8.280 nan 0.000 0.574 103 A N 1.489 124.188 122.820 -0.201 0.000 1.972 103 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 103 A C 2.304 179.806 177.584 -0.137 0.000 1.169 103 A CA 1.502 53.446 52.037 -0.155 0.000 0.635 103 A CB 0.008 18.943 19.000 -0.108 0.000 0.810 103 A HN 0.391 nan 8.150 nan 0.000 0.446 104 E N 1.000 121.112 120.200 -0.147 0.000 2.268 104 E HA -0.175 4.175 4.350 -0.001 0.000 0.195 104 E C 1.049 177.590 176.600 -0.098 0.000 0.995 104 E CA 1.408 57.748 56.400 -0.100 0.000 0.836 104 E CB -0.421 29.219 29.700 -0.100 0.000 0.763 104 E HN 0.662 nan 8.360 nan 0.000 0.491 105 K N 0.499 120.775 120.400 -0.205 0.000 2.387 105 K HA 0.100 4.419 4.320 -0.001 0.000 0.198 105 K C -0.338 176.269 176.600 0.012 0.000 1.022 105 K CA -0.030 56.154 56.287 -0.172 0.000 1.128 105 K CB 0.034 32.221 32.500 -0.522 0.000 0.853 105 K HN -0.062 nan 8.250 nan 0.000 0.523 106 N N 0.825 119.500 118.700 -0.042 0.000 2.714 106 N HA -0.167 4.572 4.740 -0.001 0.000 0.253 106 N C -1.594 173.958 175.510 0.070 0.000 1.024 106 N CA 0.776 53.780 53.050 -0.077 0.000 0.726 106 N CB -1.133 37.440 38.487 0.145 0.000 0.908 106 N HN 0.250 nan 8.380 nan 0.000 0.542 107 W N 0.712 121.897 121.300 -0.192 0.000 2.331 107 W HA 0.515 5.174 4.660 -0.001 0.000 0.306 107 W C 0.429 176.868 176.519 -0.132 0.000 1.162 107 W CA -0.527 56.792 57.345 -0.043 0.000 1.232 107 W CB -0.094 29.378 29.460 0.021 0.000 1.235 107 W HN 0.010 nan 8.180 nan 0.000 0.479 108 F N 1.204 121.298 119.950 0.239 0.000 2.541 108 F HA 0.516 5.042 4.527 -0.000 0.000 0.331 108 F C 0.328 176.235 175.800 0.180 0.000 1.057 108 F CA -1.400 56.714 58.000 0.190 0.000 0.975 108 F CB 0.560 39.605 39.000 0.075 0.000 1.246 108 F HN -0.281 nan 8.300 nan 0.000 0.484 109 V N 1.345 121.501 119.914 0.404 0.000 2.555 109 V HA 0.623 4.743 4.120 -0.001 0.000 0.286 109 V C 0.332 176.628 176.094 0.336 0.000 1.044 109 V CA -0.001 62.418 62.300 0.199 0.000 1.026 109 V CB 0.512 32.268 31.823 -0.111 0.000 0.981 109 V HN 0.873 nan 8.190 nan 0.000 0.480 110 G N 4.447 113.390 108.800 0.238 0.000 2.742 110 G HA2 0.655 4.615 3.960 -0.001 0.000 0.296 110 G HA3 0.655 4.615 3.960 -0.001 0.000 0.296 110 G C -1.715 173.239 174.900 0.090 0.000 1.436 110 G CA -0.696 44.517 45.100 0.189 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.244 122.460 121.223 -0.010 0.000 2.362 111 L HA 0.501 4.841 4.340 -0.001 0.000 0.275 111 L C 0.330 177.106 176.870 -0.156 0.000 0.998 111 L CA -0.939 53.850 54.840 -0.085 0.000 0.820 111 L CB 2.343 44.347 42.059 -0.090 0.000 1.270 111 L HN 0.401 nan 8.230 nan 0.000 0.415 112 K N 1.571 121.880 120.400 -0.152 0.000 2.138 112 K HA 0.213 4.532 4.320 -0.001 0.000 0.251 112 K C 0.681 177.205 176.600 -0.127 0.000 1.015 112 K CA -0.518 55.688 56.287 -0.136 0.000 0.917 112 K CB 1.069 33.502 32.500 -0.113 0.000 1.021 112 K HN 0.419 nan 8.250 nan 0.000 0.485 113 K N 0.999 121.353 120.400 -0.076 0.000 2.211 113 K HA -0.179 4.141 4.320 -0.001 0.000 0.204 113 K C 1.210 177.852 176.600 0.071 0.000 1.047 113 K CA 1.657 57.942 56.287 -0.004 0.000 0.935 113 K CB -0.170 32.316 32.500 -0.023 0.000 0.728 113 K HN 0.514 nan 8.250 nan 0.000 0.452 114 N N -0.352 118.330 118.700 -0.030 0.000 2.398 114 N HA 0.003 4.743 4.740 -0.001 0.000 0.188 114 N C 0.925 176.325 175.510 -0.184 0.000 1.122 114 N CA 0.881 53.914 53.050 -0.029 0.000 0.866 114 N CB 0.545 39.010 38.487 -0.036 0.000 0.970 114 N HN 0.218 nan 8.380 nan 0.000 0.462 115 G N -0.555 107.927 108.800 -0.531 0.000 2.176 115 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.253 115 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.253 115 G C 0.023 174.689 174.900 -0.391 0.000 0.979 115 G CA 0.423 44.969 45.100 -0.923 0.000 0.641 115 G HN 0.881 nan 8.290 nan 0.000 0.530 116 S N -0.664 114.896 115.700 -0.233 0.000 2.585 116 S HA 0.653 5.123 4.470 -0.001 0.000 0.277 116 S C 0.714 175.244 174.600 -0.116 0.000 1.241 116 S CA -0.203 57.915 58.200 -0.136 0.000 1.041 116 S CB 1.835 64.979 63.200 -0.093 0.000 0.987 116 S HN 0.790 nan 8.310 nan 0.000 0.512 117 C N 2.579 121.834 119.300 -0.074 0.000 2.657 117 C HA 0.378 4.838 4.460 -0.001 0.000 0.404 117 C C 1.047 176.004 174.990 -0.054 0.000 1.291 117 C CA -0.537 58.453 59.018 -0.047 0.000 2.218 117 C CB -0.399 27.328 27.740 -0.021 0.000 2.687 117 C HN 0.829 nan 8.230 nan 0.000 0.634 118 K N 1.205 121.577 120.400 -0.047 0.000 2.118 118 K HA 0.339 4.659 4.320 -0.001 0.000 0.267 118 K C 0.167 176.717 176.600 -0.082 0.000 0.991 118 K CA -0.343 55.903 56.287 -0.068 0.000 0.916 118 K CB 0.795 33.253 32.500 -0.071 0.000 1.041 118 K HN 0.589 nan 8.250 nan 0.000 0.455 119 R N 0.814 121.238 120.500 -0.127 0.000 2.490 119 R HA 0.037 4.377 4.340 -0.001 0.000 0.280 119 R C 1.321 177.423 176.300 -0.330 0.000 1.077 119 R CA 0.269 56.243 56.100 -0.209 0.000 1.065 119 R CB 0.722 30.894 30.300 -0.212 0.000 1.003 119 R HN 0.908 nan 8.270 nan 0.000 0.470 120 G N 4.745 113.219 108.800 -0.542 0.000 2.649 120 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 120 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 120 G C -1.047 173.271 174.900 -0.970 0.000 1.189 120 G CA 0.625 45.216 45.100 -0.848 0.000 0.777 120 G HN 0.589 nan 8.290 nan 0.000 0.602 121 P HA -0.053 nan 4.420 nan 0.000 0.221 121 P C 1.593 178.837 177.300 -0.093 0.000 1.145 121 P CA 0.814 63.686 63.100 -0.380 0.000 0.795 121 P CB 0.093 31.659 31.700 -0.223 0.000 0.775 122 R N -0.849 119.568 120.500 -0.137 0.000 2.310 122 R HA 0.131 4.470 4.340 -0.001 0.000 0.202 122 R C 1.009 177.292 176.300 -0.028 0.000 0.933 122 R CA 0.469 56.549 56.100 -0.034 0.000 1.054 122 R CB -1.487 28.771 30.300 -0.071 0.000 0.985 122 R HN 0.307 nan 8.270 nan 0.000 0.489 123 T N -0.310 114.237 114.554 -0.011 0.000 2.927 123 T HA 0.544 4.894 4.350 -0.001 0.000 0.281 123 T C 0.058 174.809 174.700 0.086 0.000 0.998 123 T CA -0.599 61.466 62.100 -0.058 0.000 1.019 123 T CB 1.763 70.715 68.868 0.139 0.000 1.061 123 T HN 0.442 nan 8.240 nan 0.000 0.518 124 H N -1.369 117.729 119.070 0.046 0.000 2.951 124 H HA 0.190 4.746 4.556 -0.001 0.000 0.292 124 H C -1.706 173.526 175.328 -0.161 0.000 1.412 124 H CA -0.992 55.123 56.048 0.112 0.000 1.206 124 H CB -0.205 29.649 29.762 0.153 0.000 1.862 124 H HN 0.560 nan 8.280 nan 0.000 0.502 125 Y N 0.545 120.958 120.300 0.189 0.000 2.702 125 Y HA 0.249 4.798 4.550 -0.001 0.000 0.336 125 Y C 1.853 177.795 175.900 0.070 0.000 1.235 125 Y CA 2.850 60.955 58.100 0.008 0.000 1.492 125 Y CB 0.300 38.858 38.460 0.163 0.000 1.308 125 Y HN 1.059 nan 8.280 nan 0.000 0.589 126 G N 1.251 110.147 108.800 0.161 0.000 2.232 126 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.226 126 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.226 126 G C 0.048 174.943 174.900 -0.008 0.000 0.996 126 G CA -0.190 44.972 45.100 0.102 0.000 0.626 126 G HN 0.552 nan 8.290 nan 0.000 0.509 127 Q N 0.230 119.947 119.800 -0.139 0.000 2.306 127 Q HA 0.533 4.872 4.340 -0.001 0.000 0.241 127 Q C 0.881 176.731 176.000 -0.250 0.000 0.948 127 Q CA -0.616 55.056 55.803 -0.220 0.000 0.886 127 Q CB 0.906 29.416 28.738 -0.379 0.000 1.227 127 Q HN 0.026 nan 8.270 nan 0.000 0.457 128 K N 0.883 121.144 120.400 -0.232 0.000 2.228 128 K HA -0.014 4.306 4.320 -0.001 0.000 0.202 128 K C 1.719 178.106 176.600 -0.354 0.000 1.051 128 K CA 0.884 56.997 56.287 -0.291 0.000 0.960 128 K CB -0.357 32.004 32.500 -0.231 0.000 0.743 128 K HN 0.686 nan 8.250 nan 0.000 0.458 129 A N 1.989 124.626 122.820 -0.305 0.000 2.024 129 A HA -0.135 4.185 4.320 -0.001 0.000 0.220 129 A C 2.015 179.397 177.584 -0.337 0.000 1.164 129 A CA 1.427 53.281 52.037 -0.305 0.000 0.643 129 A CB -0.759 18.107 19.000 -0.225 0.000 0.806 129 A HN 0.462 nan 8.150 nan 0.000 0.451 130 I N -3.253 117.123 120.570 -0.324 0.000 3.793 130 I HA 0.289 4.458 4.170 -0.001 0.000 0.315 130 I C -0.190 175.843 176.117 -0.139 0.000 1.275 130 I CA -0.158 61.034 61.300 -0.181 0.000 1.214 130 I CB -0.084 37.662 38.000 -0.423 0.000 1.018 130 I HN -0.008 nan 8.210 nan 0.000 0.439 131 L N 2.198 123.168 121.223 -0.422 0.000 2.278 131 L HA 0.447 4.786 4.340 -0.001 0.000 0.287 131 L C -0.928 175.657 176.870 -0.475 0.000 1.072 131 L CA -0.127 54.459 54.840 -0.424 0.000 0.819 131 L CB 0.452 41.988 42.059 -0.872 0.000 1.176 131 L HN 0.035 nan 8.230 nan 0.000 0.435 132 F N 3.465 123.481 119.950 0.110 0.000 2.579 132 F HA 0.596 5.122 4.527 -0.001 0.000 0.324 132 F C -0.339 175.658 175.800 0.330 0.000 1.058 132 F CA -0.849 57.278 58.000 0.211 0.000 0.944 132 F CB 1.876 41.026 39.000 0.250 0.000 1.245 132 F HN 0.125 nan 8.300 nan 0.000 0.477 133 L N 4.165 125.708 121.223 0.532 0.000 2.376 133 L HA 0.507 4.847 4.340 -0.001 0.000 0.275 133 L C -2.515 174.559 176.870 0.340 0.000 0.987 133 L CA -2.651 52.403 54.840 0.356 0.000 0.828 133 L CB 2.005 44.255 42.059 0.318 0.000 1.249 133 L HN 0.226 nan 8.230 nan 0.000 0.409 134 P HA 0.284 nan 4.420 nan 0.000 0.287 134 P C -1.062 176.322 177.300 0.140 0.000 1.307 134 P CA -0.218 63.001 63.100 0.199 0.000 0.777 134 P CB 0.713 32.509 31.700 0.160 0.000 0.883 135 L N 5.982 127.299 121.223 0.158 0.000 2.334 135 L HA 0.548 4.887 4.340 -0.001 0.000 0.272 135 L C -2.239 174.664 176.870 0.055 0.000 1.020 135 L CA -3.038 51.859 54.840 0.095 0.000 0.812 135 L CB 1.507 43.636 42.059 0.117 0.000 1.264 135 L HN 0.097 nan 8.230 nan 0.000 0.439 136 P HA 0.021 nan 4.420 nan 0.000 0.269 136 P C -0.410 176.880 177.300 -0.018 0.000 1.215 136 P CA -0.282 62.820 63.100 0.003 0.000 0.780 136 P CB 0.638 32.335 31.700 -0.005 0.000 0.898 137 V N 0.000 119.896 119.914 -0.030 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556