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 1qvg_1_I DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.042 52.037 0.009 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 E N -0.155 120.033 120.200 -0.020 0.000 7.054 5 E HA -0.206 4.144 4.350 -0.000 0.000 0.352 5 E C -1.309 175.412 176.600 0.202 0.000 0.918 5 E CA 1.227 57.637 56.400 0.017 0.000 1.185 5 E CB -0.400 29.306 29.700 0.010 0.000 0.924 5 E HN 1.171 nan 8.360 nan 0.000 0.289 6 F N 3.785 123.752 119.950 0.028 0.000 2.716 6 F HA 0.188 4.715 4.527 -0.000 0.000 0.354 6 F C -0.198 175.700 175.800 0.163 0.000 1.168 6 F CA -1.154 56.925 58.000 0.132 0.000 1.045 6 F CB 1.034 40.193 39.000 0.265 0.000 1.311 6 F HN 0.193 nan 8.300 nan 0.000 0.477 7 D N 5.161 125.472 120.400 -0.149 0.000 2.669 7 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 7 D C 0.340 176.503 176.300 -0.228 0.000 1.092 7 D CA 0.358 54.280 54.000 -0.131 0.000 1.175 7 D CB 0.214 40.940 40.800 -0.124 0.000 1.133 7 D HN 0.519 nan 8.370 nan 0.000 0.471 8 A N 1.423 124.166 122.820 -0.129 0.000 2.492 8 A HA 0.016 4.336 4.320 -0.000 0.000 0.254 8 A C 1.224 178.749 177.584 -0.099 0.000 1.091 8 A CA -0.234 51.719 52.037 -0.139 0.000 0.768 8 A CB 0.510 19.500 19.000 -0.017 0.000 1.028 8 A HN 0.265 nan 8.150 nan 0.000 0.498 9 D N 1.037 121.375 120.400 -0.103 0.000 2.269 9 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 9 D C 0.032 176.294 176.300 -0.063 0.000 0.963 9 D CA 1.307 55.264 54.000 -0.071 0.000 0.864 9 D CB 0.224 40.986 40.800 -0.064 0.000 0.936 9 D HN 0.279 nan 8.370 nan 0.000 0.505 10 V N 1.408 121.280 119.914 -0.070 0.000 2.760 10 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 10 V C -0.393 175.638 176.094 -0.105 0.000 1.077 10 V CA -0.705 61.552 62.300 -0.072 0.000 0.910 10 V CB 2.957 34.750 31.823 -0.049 0.000 1.008 10 V HN -0.105 nan 8.190 nan 0.000 0.424 11 I N 4.269 124.755 120.570 -0.140 0.000 2.411 11 I HA 0.449 4.619 4.170 -0.000 0.000 0.284 11 I C -0.660 175.372 176.117 -0.141 0.000 1.012 11 I CA -0.686 60.490 61.300 -0.208 0.000 1.119 11 I CB 1.905 39.698 38.000 -0.345 0.000 1.261 11 I HN 0.289 nan 8.210 nan 0.000 0.448 12 V N 5.093 124.936 119.914 -0.118 0.000 2.481 12 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 12 V C 0.004 176.041 176.094 -0.095 0.000 1.042 12 V CA -0.527 61.719 62.300 -0.090 0.000 0.928 12 V CB 1.940 33.718 31.823 -0.075 0.000 0.986 12 V HN 0.632 nan 8.190 nan 0.000 0.462 13 D N 3.356 123.717 120.400 -0.064 0.000 2.329 13 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 13 D C 0.588 176.873 176.300 -0.026 0.000 1.088 13 D CA -0.222 53.749 54.000 -0.049 0.000 0.835 13 D CB 2.184 42.963 40.800 -0.034 0.000 1.078 13 D HN 0.589 nan 8.370 nan 0.000 0.495 14 A N 4.783 127.589 122.820 -0.023 0.000 2.169 14 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 14 A C 1.391 179.003 177.584 0.047 0.000 1.153 14 A CA -0.018 52.048 52.037 0.049 0.000 0.756 14 A CB -0.103 18.967 19.000 0.117 0.000 0.813 14 A HN 0.633 nan 8.150 nan 0.000 0.471 15 R N 0.929 121.439 120.500 0.016 0.000 2.485 15 R HA -0.043 4.297 4.340 -0.000 0.000 0.304 15 R C -0.797 175.497 176.300 -0.010 0.000 0.934 15 R CA 0.837 56.942 56.100 0.009 0.000 1.102 15 R CB -0.334 29.971 30.300 0.008 0.000 0.906 15 R HN 0.363 nan 8.270 nan 0.000 0.407 16 D N 1.624 122.005 120.400 -0.031 0.000 2.772 16 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 16 D C -1.126 175.117 176.300 -0.094 0.000 1.143 16 D CA 1.106 55.050 54.000 -0.094 0.000 0.700 16 D CB -1.181 39.567 40.800 -0.087 0.000 1.076 16 D HN 0.425 nan 8.370 nan 0.000 0.430 17 C N 0.011 119.282 119.300 -0.048 0.000 2.507 17 C HA 0.575 5.035 4.460 -0.000 0.000 0.319 17 C C 0.985 175.961 174.990 -0.023 0.000 1.208 17 C CA -1.111 57.893 59.018 -0.024 0.000 1.619 17 C CB 1.229 28.986 27.740 0.028 0.000 2.230 17 C HN 0.236 nan 8.230 nan 0.000 0.492 18 I N 3.777 124.327 120.570 -0.033 0.000 2.471 18 I HA -0.035 4.135 4.170 -0.000 0.000 0.294 18 I C 1.701 177.799 176.117 -0.032 0.000 1.123 18 I CA 0.274 61.549 61.300 -0.042 0.000 1.336 18 I CB 0.171 38.149 38.000 -0.037 0.000 1.430 18 I HN 0.853 nan 8.210 nan 0.000 0.533 19 M N 5.080 124.621 119.600 -0.098 0.000 2.405 19 M HA -0.287 4.193 4.480 -0.000 0.000 0.256 19 M C 2.120 178.312 176.300 -0.181 0.000 1.067 19 M CA 2.813 57.951 55.300 -0.271 0.000 1.073 19 M CB -0.459 31.857 32.600 -0.473 0.000 1.273 19 M HN 0.765 nan 8.290 nan 0.000 0.443 20 G N -0.242 108.488 108.800 -0.116 0.000 2.514 20 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 20 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 20 G C 1.425 176.326 174.900 0.002 0.000 1.198 20 G CA 1.327 46.397 45.100 -0.049 0.000 0.780 20 G HN 0.561 nan 8.290 nan 0.000 0.565 21 R N -0.350 120.155 120.500 0.008 0.000 2.091 21 R HA -0.047 4.293 4.340 -0.000 0.000 0.238 21 R C 2.696 179.029 176.300 0.056 0.000 1.136 21 R CA 1.247 57.362 56.100 0.026 0.000 0.959 21 R CB -0.613 29.696 30.300 0.015 0.000 0.856 21 R HN 0.321 nan 8.270 nan 0.000 0.437 22 V N 0.929 120.896 119.914 0.089 0.000 2.237 22 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 22 V C 2.468 178.670 176.094 0.181 0.000 1.046 22 V CA 1.993 64.383 62.300 0.150 0.000 1.007 22 V CB -0.873 31.114 31.823 0.272 0.000 0.638 22 V HN 0.443 nan 8.190 nan 0.000 0.445 23 A N -0.485 122.481 122.820 0.244 0.000 1.927 23 A HA -0.333 3.987 4.320 -0.000 0.000 0.220 23 A C 2.564 180.232 177.584 0.140 0.000 1.185 23 A CA 2.712 54.896 52.037 0.246 0.000 0.639 23 A CB -0.994 18.104 19.000 0.164 0.000 0.820 23 A HN 0.526 nan 8.150 nan 0.000 0.451 24 S N -1.152 114.602 115.700 0.091 0.000 2.356 24 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 24 S C 2.176 176.815 174.600 0.065 0.000 1.032 24 S CA 1.782 60.022 58.200 0.067 0.000 1.005 24 S CB -0.361 62.866 63.200 0.045 0.000 0.867 24 S HN 0.693 nan 8.310 nan 0.000 0.449 25 Q N -0.185 119.653 119.800 0.063 0.000 2.123 25 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 25 Q C 2.252 178.284 176.000 0.053 0.000 0.966 25 Q CA 1.458 57.291 55.803 0.050 0.000 0.845 25 Q CB -0.113 28.650 28.738 0.042 0.000 0.907 25 Q HN 0.470 nan 8.270 nan 0.000 0.439 26 V N 0.680 120.636 119.914 0.071 0.000 2.358 26 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 26 V C 2.226 178.364 176.094 0.073 0.000 1.047 26 V CA 1.780 64.118 62.300 0.064 0.000 1.035 26 V CB -0.899 30.967 31.823 0.072 0.000 0.658 26 V HN 0.378 nan 8.190 nan 0.000 0.452 27 A N 0.178 123.053 122.820 0.092 0.000 1.877 27 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 27 A C 2.194 179.821 177.584 0.072 0.000 1.186 27 A CA 2.093 54.189 52.037 0.097 0.000 0.620 27 A CB -0.581 18.480 19.000 0.101 0.000 0.822 27 A HN 0.568 nan 8.150 nan 0.000 0.443 28 E N 0.122 120.356 120.200 0.057 0.000 2.070 28 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 28 E C 2.130 178.752 176.600 0.036 0.000 1.004 28 E CA 2.254 58.680 56.400 0.043 0.000 0.805 28 E CB -0.349 29.372 29.700 0.035 0.000 0.744 28 E HN 0.733 nan 8.360 nan 0.000 0.451 29 Q N -0.668 119.153 119.800 0.034 0.000 2.046 29 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 29 Q C 2.262 178.278 176.000 0.027 0.000 0.975 29 Q CA 1.261 57.078 55.803 0.024 0.000 0.836 29 Q CB -0.238 28.509 28.738 0.016 0.000 0.896 29 Q HN 0.422 nan 8.270 nan 0.000 0.428 30 A N 0.751 123.595 122.820 0.041 0.000 2.024 30 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 30 A C 1.951 179.564 177.584 0.049 0.000 1.164 30 A CA 1.035 53.100 52.037 0.047 0.000 0.643 30 A CB -0.504 18.539 19.000 0.071 0.000 0.806 30 A HN 0.298 nan 8.150 nan 0.000 0.451 31 L N -0.912 120.341 121.223 0.050 0.000 2.313 31 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 31 L C 1.023 177.911 176.870 0.031 0.000 1.119 31 L CA 0.701 55.568 54.840 0.046 0.000 0.809 31 L CB -0.175 41.912 42.059 0.047 0.000 0.933 31 L HN 0.276 nan 8.230 nan 0.000 0.449 32 D N -0.181 120.233 120.400 0.024 0.000 2.328 32 D HA 0.080 4.720 4.640 -0.000 0.000 0.226 32 D C 1.529 177.835 176.300 0.009 0.000 1.066 32 D CA 0.957 54.966 54.000 0.015 0.000 0.861 32 D CB 0.784 41.591 40.800 0.012 0.000 0.912 32 D HN 0.399 nan 8.370 nan 0.000 0.521 33 G N 0.810 109.617 108.800 0.012 0.000 2.213 33 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 33 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 33 G C 0.268 175.162 174.900 -0.009 0.000 0.991 33 G CA -0.411 44.690 45.100 0.003 0.000 0.629 33 G HN 0.213 nan 8.290 nan 0.000 0.517 34 E N 1.371 121.567 120.200 -0.008 0.000 2.384 34 E HA 0.333 4.683 4.350 -0.000 0.000 0.266 34 E C -0.033 176.550 176.600 -0.030 0.000 1.012 34 E CA 0.464 56.851 56.400 -0.021 0.000 0.901 34 E CB 0.743 30.435 29.700 -0.013 0.000 0.967 34 E HN 0.184 nan 8.360 nan 0.000 0.435 35 T N 2.700 117.213 114.554 -0.068 0.000 2.733 35 T HA 0.322 4.672 4.350 -0.000 0.000 0.294 35 T C 0.033 174.699 174.700 -0.056 0.000 0.956 35 T CA -0.472 61.564 62.100 -0.107 0.000 0.987 35 T CB 0.598 69.307 68.868 -0.264 0.000 0.920 35 T HN 0.086 nan 8.240 nan 0.000 0.470 36 V N 2.452 122.390 119.914 0.039 0.000 2.667 36 V HA 0.892 5.012 4.120 -0.000 0.000 0.308 36 V C 0.003 176.213 176.094 0.193 0.000 1.048 36 V CA -1.009 61.330 62.300 0.066 0.000 0.928 36 V CB 1.752 33.592 31.823 0.027 0.000 1.004 36 V HN 0.993 nan 8.190 nan 0.000 0.444 37 A N 3.228 126.116 122.820 0.113 0.000 2.381 37 A HA 0.807 5.127 4.320 -0.000 0.000 0.299 37 A C -1.127 176.449 177.584 -0.013 0.000 1.049 37 A CA -0.480 51.655 52.037 0.163 0.000 0.715 37 A CB 1.685 20.874 19.000 0.315 0.000 1.222 37 A HN 0.615 nan 8.150 nan 0.000 0.428 38 V N 2.807 122.661 119.914 -0.100 0.000 2.427 38 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 38 V C -0.050 175.969 176.094 -0.124 0.000 1.034 38 V CA -0.465 61.691 62.300 -0.240 0.000 0.893 38 V CB 1.446 32.912 31.823 -0.595 0.000 0.982 38 V HN 0.672 nan 8.190 nan 0.000 0.452 39 V N 4.638 124.486 119.914 -0.109 0.000 2.667 39 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 39 V C 0.290 176.354 176.094 -0.049 0.000 1.048 39 V CA -0.759 61.524 62.300 -0.029 0.000 0.928 39 V CB 1.774 33.577 31.823 -0.033 0.000 1.004 39 V HN 1.029 nan 8.190 nan 0.000 0.444 40 N N 2.076 120.768 118.700 -0.014 0.000 2.756 40 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 40 N C 1.067 176.555 175.510 -0.037 0.000 1.062 40 N CA 0.873 53.911 53.050 -0.019 0.000 0.696 40 N CB -0.922 37.563 38.487 -0.003 0.000 0.946 40 N HN 0.930 nan 8.380 nan 0.000 0.548 41 A N 1.034 123.816 122.820 -0.064 0.000 1.908 41 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 41 A C 2.060 179.606 177.584 -0.063 0.000 1.181 41 A CA 1.920 53.956 52.037 -0.003 0.000 0.627 41 A CB -0.247 18.737 19.000 -0.027 0.000 0.818 41 A HN 0.600 nan 8.150 nan 0.000 0.445 42 E N 0.624 120.675 120.200 -0.248 0.000 2.219 42 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 42 E C 1.453 177.959 176.600 -0.156 0.000 0.998 42 E CA 1.477 57.622 56.400 -0.424 0.000 0.818 42 E CB -0.406 28.770 29.700 -0.873 0.000 0.741 42 E HN 0.688 nan 8.360 nan 0.000 0.477 43 R N 0.463 120.929 120.500 -0.057 0.000 2.393 43 R HA 0.366 4.706 4.340 -0.000 0.000 0.244 43 R C 0.627 176.943 176.300 0.026 0.000 0.920 43 R CA 0.259 56.364 56.100 0.009 0.000 1.076 43 R CB 0.640 30.955 30.300 0.026 0.000 1.119 43 R HN 0.135 nan 8.270 nan 0.000 0.524 44 A N 0.915 123.763 122.820 0.048 0.000 2.346 44 A HA 0.399 4.719 4.320 -0.000 0.000 0.252 44 A C -0.124 177.463 177.584 0.006 0.000 1.089 44 A CA -0.227 51.853 52.037 0.072 0.000 0.797 44 A CB 0.930 20.061 19.000 0.218 0.000 1.047 44 A HN 0.062 nan 8.150 nan 0.000 0.494 45 V N 1.119 121.015 119.914 -0.031 0.000 3.102 45 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 45 V C -0.988 175.075 176.094 -0.052 0.000 1.135 45 V CA -0.622 61.656 62.300 -0.038 0.000 1.022 45 V CB 1.921 33.661 31.823 -0.139 0.000 1.056 45 V HN 1.124 nan 8.190 nan 0.000 0.436 46 I N 2.743 123.314 120.570 0.001 0.000 2.571 46 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 46 I C -0.138 176.026 176.117 0.077 0.000 1.115 46 I CA -0.125 61.176 61.300 0.003 0.000 1.045 46 I CB 2.237 40.222 38.000 -0.025 0.000 1.238 46 I HN 0.717 nan 8.210 nan 0.000 0.424 47 T N 4.436 119.033 114.554 0.071 0.000 2.813 47 T HA 0.737 5.087 4.350 -0.000 0.000 0.297 47 T C 0.456 175.211 174.700 0.090 0.000 1.036 47 T CA 0.416 62.586 62.100 0.117 0.000 1.044 47 T CB 1.148 70.063 68.868 0.078 0.000 0.993 47 T HN 1.341 nan 8.240 nan 0.000 0.535 48 G N 0.280 109.133 108.800 0.089 0.000 2.316 48 G HA2 0.047 4.007 3.960 -0.000 0.000 0.349 48 G HA3 0.047 4.007 3.960 -0.000 0.000 0.349 48 G C -1.060 173.863 174.900 0.038 0.000 1.274 48 G CA -0.957 44.177 45.100 0.056 0.000 1.018 48 G HN 0.786 nan 8.290 nan 0.000 0.486 49 R N 0.739 121.253 120.500 0.023 0.000 2.230 49 R HA 0.375 4.715 4.340 -0.000 0.000 0.337 49 R C 1.406 177.709 176.300 0.004 0.000 1.063 49 R CA 0.490 56.594 56.100 0.006 0.000 0.935 49 R CB 0.410 30.712 30.300 0.004 0.000 1.121 49 R HN 0.798 nan 8.270 nan 0.000 0.486 50 E N 2.783 122.977 120.200 -0.010 0.000 2.172 50 E HA -0.350 4.000 4.350 -0.000 0.000 0.213 50 E C 0.540 177.139 176.600 -0.001 0.000 1.051 50 E CA 2.472 58.865 56.400 -0.012 0.000 0.860 50 E CB 0.248 29.928 29.700 -0.033 0.000 0.755 50 E HN 0.696 nan 8.360 nan 0.000 0.462 51 E N 0.049 120.247 120.200 -0.004 0.000 2.070 51 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 51 E C 2.052 178.659 176.600 0.011 0.000 1.004 51 E CA 2.072 58.472 56.400 0.001 0.000 0.805 51 E CB -0.331 29.367 29.700 -0.004 0.000 0.744 51 E HN 0.578 nan 8.360 nan 0.000 0.451 52 Q N 0.537 120.345 119.800 0.013 0.000 2.049 52 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 52 Q C 2.101 178.127 176.000 0.044 0.000 0.971 52 Q CA 1.520 57.335 55.803 0.019 0.000 0.833 52 Q CB -0.615 28.131 28.738 0.014 0.000 0.896 52 Q HN 0.317 nan 8.270 nan 0.000 0.434 53 I N 0.657 121.262 120.570 0.059 0.000 2.113 53 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 53 I C 2.246 178.465 176.117 0.169 0.000 1.064 53 I CA 1.467 62.838 61.300 0.117 0.000 1.320 53 I CB -0.498 37.545 38.000 0.071 0.000 1.028 53 I HN 0.155 nan 8.210 nan 0.000 0.406 54 V N 0.635 120.597 119.914 0.081 0.000 2.332 54 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 54 V C 2.394 178.545 176.094 0.094 0.000 1.055 54 V CA 1.963 64.310 62.300 0.078 0.000 1.038 54 V CB -0.729 31.111 31.823 0.029 0.000 0.651 54 V HN 0.451 nan 8.190 nan 0.000 0.450 55 E N -0.023 120.208 120.200 0.052 0.000 2.058 55 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 55 E C 2.299 178.896 176.600 -0.006 0.000 0.997 55 E CA 1.633 58.042 56.400 0.015 0.000 0.801 55 E CB -0.209 29.490 29.700 -0.001 0.000 0.746 55 E HN 0.558 nan 8.360 nan 0.000 0.450 56 K N 0.268 120.672 120.400 0.008 0.000 2.020 56 K HA -0.223 4.097 4.320 -0.000 0.000 0.212 56 K C 2.052 178.529 176.600 -0.204 0.000 1.050 56 K CA 1.687 57.916 56.287 -0.098 0.000 0.929 56 K CB -0.195 32.247 32.500 -0.097 0.000 0.714 56 K HN 0.096 nan 8.250 nan 0.000 0.443 57 Y N 1.118 121.331 120.300 -0.144 0.000 2.242 57 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 57 Y C 2.216 177.996 175.900 -0.201 0.000 1.137 57 Y CA 1.386 59.362 58.100 -0.206 0.000 1.181 57 Y CB -0.153 38.261 38.460 -0.077 0.000 0.989 57 Y HN 0.231 nan 8.280 nan 0.000 0.527 58 E N -0.065 120.152 120.200 0.028 0.000 2.110 58 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 58 E C 2.064 178.612 176.600 -0.088 0.000 0.988 58 E CA 1.203 57.596 56.400 -0.012 0.000 0.804 58 E CB -0.056 29.647 29.700 0.004 0.000 0.745 58 E HN 0.141 nan 8.360 nan 0.000 0.458 59 K N 1.450 121.771 120.400 -0.131 0.000 2.026 59 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 59 K C 1.896 178.337 176.600 -0.265 0.000 1.048 59 K CA 1.403 57.586 56.287 -0.174 0.000 0.929 59 K CB -0.108 32.285 32.500 -0.179 0.000 0.713 59 K HN -0.043 nan 8.250 nan 0.000 0.439 60 R N -0.299 119.961 120.500 -0.400 0.000 2.117 60 R HA -0.106 4.234 4.340 -0.000 0.000 0.243 60 R C 2.177 178.256 176.300 -0.369 0.000 1.143 60 R CA 1.534 57.288 56.100 -0.578 0.000 0.968 60 R CB -0.502 29.161 30.300 -1.062 0.000 0.863 60 R HN 0.054 nan 8.270 nan 0.000 0.444 61 V N 1.428 121.205 119.914 -0.227 0.000 2.427 61 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 61 V C 1.518 177.596 176.094 -0.026 0.000 1.051 61 V CA 1.832 64.114 62.300 -0.030 0.000 1.048 61 V CB -0.364 31.477 31.823 0.031 0.000 0.666 61 V HN 0.291 nan 8.190 nan 0.000 0.456 62 D N -0.118 120.237 120.400 -0.076 0.000 2.224 62 D HA 0.060 4.700 4.640 -0.000 0.000 0.205 62 D C 0.940 177.191 176.300 -0.082 0.000 0.965 62 D CA 0.451 54.416 54.000 -0.059 0.000 0.852 62 D CB 0.025 40.789 40.800 -0.060 0.000 0.947 62 D HN 0.357 nan 8.370 nan 0.000 0.494 63 I N 0.844 121.312 120.570 -0.170 0.000 2.710 63 I HA 0.255 4.425 4.170 -0.000 0.000 0.286 63 I C 1.212 177.268 176.117 -0.102 0.000 1.181 63 I CA 0.529 61.696 61.300 -0.222 0.000 1.430 63 I CB 0.754 38.454 38.000 -0.500 0.000 1.367 63 I HN -0.007 nan 8.210 nan 0.000 0.577 64 G N 4.201 112.984 108.800 -0.028 0.000 2.324 64 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 64 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 64 G C -1.842 173.095 174.900 0.062 0.000 1.297 64 G CA -0.471 44.677 45.100 0.079 0.000 0.853 64 G HN 0.902 nan 8.290 nan 0.000 0.535 65 N N -2.392 116.357 118.700 0.082 0.000 3.467 65 N HA 0.164 4.904 4.740 -0.000 0.000 0.280 65 N C 0.026 175.575 175.510 0.064 0.000 1.352 65 N CA 0.096 53.181 53.050 0.059 0.000 0.801 65 N CB -0.067 38.450 38.487 0.051 0.000 1.627 65 N HN 0.304 nan 8.380 nan 0.000 0.397 66 D N -0.492 119.937 120.400 0.049 0.000 2.133 66 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 66 D C 0.949 177.279 176.300 0.051 0.000 0.997 66 D CA 1.242 55.269 54.000 0.045 0.000 0.840 66 D CB -0.200 40.620 40.800 0.033 0.000 0.947 66 D HN 0.555 nan 8.370 nan 0.000 0.452 67 N N 0.616 119.349 118.700 0.055 0.000 2.309 67 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 67 N C 0.772 176.326 175.510 0.074 0.000 1.018 67 N CA 1.368 54.452 53.050 0.056 0.000 0.876 67 N CB 0.492 39.013 38.487 0.056 0.000 0.972 67 N HN 0.219 nan 8.380 nan 0.000 0.434 68 G N -0.172 108.690 108.800 0.102 0.000 2.712 68 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.686 68 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.686 68 G C -1.292 173.726 174.900 0.195 0.000 1.321 68 G CA -0.140 45.045 45.100 0.141 0.000 0.813 68 G HN 0.413 nan 8.290 nan 0.000 0.599 69 Y N 1.105 121.472 120.300 0.111 0.000 2.517 69 Y HA 0.472 5.022 4.550 -0.000 0.000 0.328 69 Y C 0.109 176.105 175.900 0.160 0.000 1.130 69 Y CA -1.125 57.042 58.100 0.112 0.000 1.280 69 Y CB 0.294 38.791 38.460 0.061 0.000 1.101 69 Y HN 1.060 nan 8.280 nan 0.000 0.610 70 F N 5.557 125.524 119.950 0.029 0.000 2.506 70 F HA 0.261 4.788 4.527 -0.000 0.000 0.369 70 F C -1.435 174.427 175.800 0.103 0.000 1.114 70 F CA 0.022 58.065 58.000 0.071 0.000 1.121 70 F CB -0.066 38.933 39.000 -0.002 0.000 1.104 70 F HN 0.407 nan 8.300 nan 0.000 0.564 71 Y N 9.031 129.009 120.300 -0.536 0.000 2.364 71 Y HA 0.506 5.056 4.550 -0.000 0.000 0.340 71 Y C -2.251 173.243 175.900 -0.678 0.000 0.975 71 Y CA -2.765 55.017 58.100 -0.531 0.000 1.089 71 Y CB 1.176 39.603 38.460 -0.055 0.000 1.192 71 Y HN 0.524 nan 8.280 nan 0.000 0.454 72 P HA 0.164 nan 4.420 nan 0.000 0.271 72 P C -1.010 176.212 177.300 -0.130 0.000 1.218 72 P CA -0.111 62.669 63.100 -0.534 0.000 0.780 72 P CB 1.700 33.130 31.700 -0.450 0.000 0.901 73 K N 0.703 121.115 120.400 0.019 0.000 2.399 73 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 73 K C 0.893 177.554 176.600 0.101 0.000 1.103 73 K CA -0.193 56.164 56.287 0.117 0.000 0.986 73 K CB 0.372 32.954 32.500 0.136 0.000 0.952 73 K HN 0.312 nan 8.250 nan 0.000 0.541 74 R N 2.283 122.828 120.500 0.075 0.000 2.539 74 R HA 0.071 4.411 4.340 -0.000 0.000 0.275 74 R C -1.891 174.375 176.300 -0.055 0.000 1.077 74 R CA -1.403 54.728 56.100 0.052 0.000 1.097 74 R CB 0.062 30.404 30.300 0.071 0.000 1.018 74 R HN -0.032 nan 8.270 nan 0.000 0.483 75 P HA -0.137 nan 4.420 nan 0.000 0.230 75 P C 0.452 177.696 177.300 -0.094 0.000 1.158 75 P CA 0.844 63.828 63.100 -0.193 0.000 0.769 75 P CB 0.367 31.828 31.700 -0.398 0.000 0.807 76 D N 0.705 121.040 120.400 -0.110 0.000 2.106 76 D HA -0.124 4.516 4.640 -0.000 0.000 0.194 76 D C 2.393 178.679 176.300 -0.023 0.000 0.988 76 D CA 1.924 55.883 54.000 -0.069 0.000 0.845 76 D CB -1.064 39.706 40.800 -0.051 0.000 0.990 76 D HN 0.044 nan 8.370 nan 0.000 0.448 77 G N 1.738 110.526 108.800 -0.021 0.000 2.545 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 77 G C 1.779 176.644 174.900 -0.059 0.000 1.218 77 G CA 1.302 46.385 45.100 -0.028 0.000 0.787 77 G HN 0.289 nan 8.290 nan 0.000 0.571 78 I N 0.297 120.809 120.570 -0.095 0.000 2.203 78 I HA -0.315 3.855 4.170 -0.000 0.000 0.237 78 I C 2.516 178.638 176.117 0.009 0.000 0.993 78 I CA 1.876 63.136 61.300 -0.067 0.000 1.277 78 I CB -1.361 36.640 38.000 0.003 0.000 0.984 78 I HN 0.228 nan 8.210 nan 0.000 0.402 79 F N 0.975 120.892 119.950 -0.055 0.000 2.126 79 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 79 F C 2.773 178.565 175.800 -0.013 0.000 1.096 79 F CA 2.086 60.066 58.000 -0.033 0.000 1.255 79 F CB -0.086 38.877 39.000 -0.062 0.000 0.997 79 F HN 0.006 nan 8.300 nan 0.000 0.479 80 K N 0.124 120.676 120.400 0.253 0.000 2.057 80 K HA -0.242 4.078 4.320 -0.000 0.000 0.206 80 K C 2.217 178.969 176.600 0.254 0.000 1.050 80 K CA 1.359 57.777 56.287 0.219 0.000 0.935 80 K CB -0.166 32.394 32.500 0.099 0.000 0.715 80 K HN -0.015 nan 8.250 nan 0.000 0.439 81 R N 0.455 121.006 120.500 0.085 0.000 2.120 81 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 81 R C 1.671 177.955 176.300 -0.026 0.000 1.123 81 R CA 2.168 58.241 56.100 -0.046 0.000 0.975 81 R CB -0.843 29.321 30.300 -0.226 0.000 0.866 81 R HN 0.194 nan 8.270 nan 0.000 0.446 82 T N 0.655 115.227 114.554 0.030 0.000 2.746 82 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 82 T C 1.732 176.472 174.700 0.066 0.000 1.039 82 T CA 1.663 63.778 62.100 0.024 0.000 1.142 82 T CB -0.152 68.690 68.868 -0.044 0.000 0.866 82 T HN 0.198 nan 8.240 nan 0.000 0.444 83 I N 0.522 121.193 120.570 0.168 0.000 2.394 83 I HA -0.077 4.093 4.170 -0.000 0.000 0.251 83 I C 2.760 178.966 176.117 0.147 0.000 1.136 83 I CA 0.924 62.351 61.300 0.211 0.000 1.425 83 I CB -0.361 37.825 38.000 0.309 0.000 1.079 83 I HN 0.101 nan 8.210 nan 0.000 0.425 84 R N 1.247 121.764 120.500 0.027 0.000 2.152 84 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 84 R C 2.198 178.348 176.300 -0.250 0.000 1.117 84 R CA 1.391 57.253 56.100 -0.396 0.000 0.981 84 R CB -0.320 29.485 30.300 -0.824 0.000 0.870 84 R HN 0.418 nan 8.270 nan 0.000 0.451 85 G N -0.300 108.427 108.800 -0.123 0.000 2.572 85 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 85 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 85 G C 1.114 176.019 174.900 0.008 0.000 1.133 85 G CA 0.089 45.155 45.100 -0.055 0.000 0.791 85 G HN 0.252 nan 8.290 nan 0.000 0.538 86 M N 0.245 119.862 119.600 0.029 0.000 2.419 86 M HA 0.424 4.904 4.480 -0.000 0.000 0.252 86 M C -0.571 175.768 176.300 0.066 0.000 1.143 86 M CA 0.312 55.642 55.300 0.051 0.000 0.985 86 M CB 0.466 33.104 32.600 0.063 0.000 1.489 86 M HN -0.044 nan 8.290 nan 0.000 0.484 87 L N 0.482 121.748 121.223 0.071 0.000 2.409 87 L HA 0.477 4.817 4.340 -0.000 0.000 0.262 87 L C -2.244 174.688 176.870 0.104 0.000 0.992 87 L CA -1.852 53.042 54.840 0.089 0.000 0.817 87 L CB 2.283 44.416 42.059 0.124 0.000 1.350 87 L HN -0.169 nan 8.230 nan 0.000 0.411 88 P HA 0.021 nan 4.420 nan 0.000 0.230 88 P C 0.415 177.679 177.300 -0.061 0.000 1.791 88 P CA -0.100 62.991 63.100 -0.014 0.000 1.020 88 P CB -0.409 31.280 31.700 -0.017 0.000 1.977 89 H N 0.935 119.956 119.070 -0.081 0.000 2.566 89 H HA -0.006 4.550 4.556 0.000 0.000 0.285 89 H C 0.407 175.695 175.328 -0.068 0.000 1.041 89 H CA 0.682 56.662 56.048 -0.114 0.000 1.207 89 H CB -0.197 29.373 29.762 -0.319 0.000 1.353 89 H HN 0.305 nan 8.280 nan 0.000 0.604 90 K N 0.429 120.550 120.400 -0.466 0.000 2.355 90 K HA 0.171 4.491 4.320 -0.000 0.000 0.198 90 K C 0.336 176.851 176.600 -0.142 0.000 1.039 90 K CA -0.179 55.923 56.287 -0.308 0.000 1.075 90 K CB 1.074 33.339 32.500 -0.391 0.000 0.870 90 K HN 0.136 nan 8.250 nan 0.000 0.540 91 K N 1.540 121.875 120.400 -0.108 0.000 2.118 91 K HA 0.081 4.401 4.320 -0.000 0.000 0.267 91 K C 0.928 177.519 176.600 -0.015 0.000 0.991 91 K CA -0.134 56.123 56.287 -0.050 0.000 0.916 91 K CB 1.386 33.863 32.500 -0.038 0.000 1.041 91 K HN -0.017 nan 8.250 nan 0.000 0.455 92 Q N 2.773 122.570 119.800 -0.004 0.000 2.062 92 Q HA -0.290 4.050 4.340 -0.000 0.000 0.209 92 Q C 1.993 178.009 176.000 0.027 0.000 0.996 92 Q CA 1.896 57.707 55.803 0.013 0.000 0.859 92 Q CB 0.046 28.790 28.738 0.010 0.000 0.920 92 Q HN 0.526 nan 8.270 nan 0.000 0.415 93 R N -0.777 119.737 120.500 0.023 0.000 2.091 93 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 93 R C 2.216 178.548 176.300 0.054 0.000 1.136 93 R CA 1.620 57.740 56.100 0.033 0.000 0.959 93 R CB -0.574 29.741 30.300 0.024 0.000 0.856 93 R HN 0.425 nan 8.270 nan 0.000 0.437 94 G N 0.062 108.893 108.800 0.052 0.000 2.421 94 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 94 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 94 G C 1.492 176.479 174.900 0.144 0.000 1.143 94 G CA 0.384 45.535 45.100 0.084 0.000 0.784 94 G HN 0.308 nan 8.290 nan 0.000 0.541 95 R N 0.282 120.855 120.500 0.121 0.000 2.119 95 R HA 0.061 4.401 4.340 -0.000 0.000 0.222 95 R C 2.262 178.672 176.300 0.184 0.000 1.088 95 R CA 1.146 57.355 56.100 0.181 0.000 0.984 95 R CB -0.179 30.194 30.300 0.121 0.000 0.884 95 R HN 0.422 nan 8.270 nan 0.000 0.447 96 E N 0.072 120.343 120.200 0.119 0.000 2.017 96 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 96 E C 1.928 178.590 176.600 0.103 0.000 0.997 96 E CA 1.440 57.895 56.400 0.092 0.000 0.804 96 E CB -0.124 29.613 29.700 0.061 0.000 0.757 96 E HN 0.445 nan 8.360 nan 0.000 0.448 97 A N 0.836 123.724 122.820 0.113 0.000 1.865 97 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 97 A C 2.041 179.716 177.584 0.151 0.000 1.191 97 A CA 1.530 53.635 52.037 0.114 0.000 0.623 97 A CB -0.936 18.132 19.000 0.113 0.000 0.826 97 A HN 0.406 nan 8.150 nan 0.000 0.444 98 F N 0.849 120.837 119.950 0.063 0.000 2.095 98 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 98 F C 2.115 177.953 175.800 0.063 0.000 1.104 98 F CA 2.288 60.325 58.000 0.062 0.000 1.232 98 F CB -0.474 38.569 39.000 0.070 0.000 0.987 98 F HN 0.377 nan 8.300 nan 0.000 0.475 99 E N -0.476 119.724 120.200 0.000 0.000 2.204 99 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 99 E C 1.755 178.358 176.600 0.006 0.000 0.989 99 E CA 1.142 57.501 56.400 -0.068 0.000 0.824 99 E CB -0.186 29.549 29.700 0.058 0.000 0.756 99 E HN 0.434 nan 8.360 nan 0.000 0.477 100 S N -0.437 115.295 115.700 0.054 0.000 2.679 100 S HA 0.184 4.654 4.470 -0.000 0.000 0.233 100 S C 0.098 174.815 174.600 0.194 0.000 0.951 100 S CA -0.558 57.719 58.200 0.127 0.000 0.973 100 S CB 0.332 63.553 63.200 0.034 0.000 0.778 100 S HN -0.116 nan 8.310 nan 0.000 0.477 101 V N 1.421 121.378 119.914 0.072 0.000 2.588 101 V HA 0.597 4.717 4.120 -0.000 0.000 0.304 101 V C -0.273 175.689 176.094 -0.221 0.000 1.042 101 V CA -0.770 61.532 62.300 0.003 0.000 0.877 101 V CB 1.858 33.630 31.823 -0.084 0.000 0.996 101 V HN 0.373 nan 8.190 nan 0.000 0.425 102 R N 2.553 122.898 120.500 -0.258 0.000 2.604 102 R HA 0.769 5.109 4.340 -0.000 0.000 0.281 102 R C -1.610 174.332 176.300 -0.595 0.000 1.020 102 R CA -0.661 55.067 56.100 -0.620 0.000 0.899 102 R CB 2.711 32.322 30.300 -1.148 0.000 1.205 102 R HN 0.513 nan 8.270 nan 0.000 0.450 103 V N 3.017 122.544 119.914 -0.646 0.000 2.630 103 V HA 0.546 4.666 4.120 -0.000 0.000 0.305 103 V C -0.947 174.765 176.094 -0.636 0.000 1.046 103 V CA -0.635 61.354 62.300 -0.518 0.000 0.934 103 V CB 1.368 32.971 31.823 -0.366 0.000 1.003 103 V HN 0.600 nan 8.190 nan 0.000 0.451 104 Y N 1.933 122.135 120.300 -0.163 0.000 2.581 104 Y HA 0.598 5.148 4.550 -0.000 0.000 0.345 104 Y C -0.208 175.634 175.900 -0.096 0.000 1.036 104 Y CA -0.968 57.073 58.100 -0.098 0.000 1.042 104 Y CB 1.705 40.145 38.460 -0.034 0.000 1.289 104 Y HN 0.372 nan 8.280 nan 0.000 0.471 105 L N 2.628 123.917 121.223 0.110 0.000 2.319 105 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 105 L C 0.871 177.784 176.870 0.072 0.000 1.099 105 L CA 0.250 55.101 54.840 0.019 0.000 0.828 105 L CB 0.237 42.319 42.059 0.038 0.000 1.150 105 L HN 1.004 nan 8.230 nan 0.000 0.442 106 G N 3.770 112.592 108.800 0.037 0.000 2.601 106 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 106 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 106 G C -0.406 174.526 174.900 0.054 0.000 1.294 106 G CA -0.032 45.102 45.100 0.055 0.000 0.912 106 G HN 0.827 nan 8.290 nan 0.000 0.574 107 N N 1.004 119.730 118.700 0.044 0.000 2.576 107 N HA 0.544 5.284 4.740 -0.000 0.000 0.269 107 N C -1.432 174.095 175.510 0.028 0.000 1.058 107 N CA -1.322 51.755 53.050 0.046 0.000 0.860 107 N CB 1.673 40.185 38.487 0.042 0.000 1.249 107 N HN 0.430 nan 8.380 nan 0.000 0.525 108 P HA 0.069 nan 4.420 nan 0.000 0.255 108 P C -0.767 176.378 177.300 -0.258 0.000 1.301 108 P CA 0.276 63.270 63.100 -0.177 0.000 0.817 108 P CB 0.037 31.512 31.700 -0.375 0.000 1.259 109 Y N -0.160 120.047 120.300 -0.156 0.000 2.654 109 Y HA 0.258 4.808 4.550 0.000 0.000 0.328 109 Y C 1.807 177.667 175.900 -0.067 0.000 1.174 109 Y CA -0.642 57.394 58.100 -0.108 0.000 1.293 109 Y CB 0.519 38.921 38.460 -0.096 0.000 1.464 109 Y HN -0.288 nan 8.280 nan 0.000 0.559 110 D N -0.578 119.905 120.400 0.139 0.000 2.369 110 D HA 0.011 4.651 4.640 -0.000 0.000 0.231 110 D C -0.362 175.978 176.300 0.067 0.000 0.967 110 D CA 0.581 54.620 54.000 0.065 0.000 0.905 110 D CB 0.101 40.923 40.800 0.037 0.000 1.044 110 D HN 0.568 nan 8.370 nan 0.000 0.487 111 E N 1.686 121.935 120.200 0.081 0.000 2.413 111 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 111 E C -0.760 175.847 176.600 0.011 0.000 1.015 111 E CA 0.096 56.514 56.400 0.031 0.000 0.916 111 E CB 0.595 30.300 29.700 0.009 0.000 0.947 111 E HN 0.040 nan 8.360 nan 0.000 0.440 112 D N 1.394 121.791 120.400 -0.005 0.000 2.308 112 D HA 0.211 4.851 4.640 -0.000 0.000 0.251 112 D C 0.383 176.658 176.300 -0.041 0.000 1.127 112 D CA 0.013 54.005 54.000 -0.015 0.000 0.876 112 D CB 1.116 41.911 40.800 -0.009 0.000 1.176 112 D HN 0.443 nan 8.370 nan 0.000 0.446 113 G N 1.452 110.215 108.800 -0.062 0.000 2.684 113 G HA2 0.298 4.258 3.960 -0.000 0.000 0.255 113 G HA3 0.298 4.258 3.960 -0.000 0.000 0.255 113 G C -0.116 174.751 174.900 -0.056 0.000 1.219 113 G CA -0.552 44.497 45.100 -0.085 0.000 0.901 113 G HN 0.599 nan 8.290 nan 0.000 0.548 114 E N -1.841 118.325 120.200 -0.057 0.000 2.227 114 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 114 E C -1.133 175.449 176.600 -0.031 0.000 0.990 114 E CA -0.975 55.402 56.400 -0.038 0.000 0.856 114 E CB 1.986 31.665 29.700 -0.035 0.000 1.159 114 E HN 0.129 nan 8.360 nan 0.000 0.401 115 V N 3.360 123.261 119.914 -0.021 0.000 2.350 115 V HA 0.177 4.297 4.120 -0.000 0.000 0.276 115 V C 0.067 176.155 176.094 -0.010 0.000 1.028 115 V CA -0.673 61.618 62.300 -0.014 0.000 0.860 115 V CB 0.544 32.360 31.823 -0.013 0.000 0.990 115 V HN 0.569 nan 8.190 nan 0.000 0.453 116 L N 3.965 125.185 121.223 -0.005 0.000 2.461 116 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 116 L C 0.558 177.428 176.870 0.001 0.000 1.197 116 L CA -0.337 54.503 54.840 0.000 0.000 0.836 116 L CB 0.119 42.183 42.059 0.009 0.000 1.105 116 L HN 0.517 nan 8.230 nan 0.000 0.477 117 D N 2.244 122.644 120.400 0.001 0.000 2.488 117 D HA 0.093 4.733 4.640 -0.000 0.000 0.238 117 D C 1.108 177.409 176.300 0.002 0.000 1.138 117 D CA 1.361 55.361 54.000 0.000 0.000 0.873 117 D CB 0.950 41.751 40.800 0.000 0.000 1.183 117 D HN 0.845 nan 8.370 nan 0.000 0.458 118 G N 2.153 110.952 108.800 -0.002 0.000 2.249 118 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.273 118 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.273 118 G C 0.786 175.685 174.900 -0.003 0.000 1.036 118 G CA 1.003 46.102 45.100 -0.002 0.000 0.824 118 G HN 0.666 nan 8.290 nan 0.000 0.504 119 T N -4.149 110.403 114.554 -0.003 0.000 3.058 119 T HA 0.589 4.939 4.350 -0.000 0.000 0.278 119 T C 0.746 175.435 174.700 -0.018 0.000 0.974 119 T CA 0.860 62.959 62.100 -0.002 0.000 0.893 119 T CB 0.875 69.754 68.868 0.018 0.000 1.138 119 T HN 0.520 nan 8.240 nan 0.000 0.529 120 S N 1.490 117.176 115.700 -0.025 0.000 2.537 120 S HA 0.682 5.152 4.470 -0.000 0.000 0.275 120 S C -0.627 173.935 174.600 -0.063 0.000 1.272 120 S CA -0.755 57.420 58.200 -0.041 0.000 1.050 120 S CB 0.677 63.859 63.200 -0.030 0.000 0.961 120 S HN 0.514 nan 8.310 nan 0.000 0.496 121 L N 4.115 125.274 121.223 -0.106 0.000 2.317 121 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 121 L C -0.505 176.283 176.870 -0.137 0.000 1.024 121 L CA -0.277 54.474 54.840 -0.148 0.000 0.810 121 L CB 1.607 43.503 42.059 -0.272 0.000 1.240 121 L HN 0.468 nan 8.230 nan 0.000 0.427 122 D N 3.885 124.232 120.400 -0.088 0.000 2.422 122 D HA 0.160 4.800 4.640 -0.000 0.000 0.227 122 D C 1.048 177.337 176.300 -0.019 0.000 1.190 122 D CA -0.002 53.970 54.000 -0.045 0.000 0.905 122 D CB 0.715 41.507 40.800 -0.014 0.000 1.034 122 D HN 0.596 nan 8.370 nan 0.000 0.507 123 R N 2.249 122.739 120.500 -0.016 0.000 2.170 123 R HA -0.128 4.212 4.340 -0.000 0.000 0.242 123 R C 1.908 178.281 176.300 0.121 0.000 1.145 123 R CA 0.941 57.101 56.100 0.101 0.000 0.984 123 R CB 0.143 30.517 30.300 0.125 0.000 0.869 123 R HN 0.498 nan 8.270 nan 0.000 0.455 124 L N -0.058 121.205 121.223 0.066 0.000 2.141 124 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 124 L C 1.465 178.370 176.870 0.057 0.000 1.094 124 L CA 1.168 56.042 54.840 0.056 0.000 0.763 124 L CB -0.118 41.962 42.059 0.035 0.000 0.908 124 L HN 0.182 nan 8.230 nan 0.000 0.437 125 S N -1.834 113.899 115.700 0.055 0.000 2.624 125 S HA 0.294 4.764 4.470 -0.000 0.000 0.246 125 S C 0.038 174.683 174.600 0.075 0.000 1.072 125 S CA -0.671 57.560 58.200 0.052 0.000 1.045 125 S CB -0.040 63.179 63.200 0.032 0.000 0.851 125 S HN 0.234 nan 8.310 nan 0.000 0.480 126 N N 0.800 119.577 118.700 0.128 0.000 2.616 126 N HA 0.382 5.122 4.740 -0.000 0.000 0.281 126 N C -0.539 175.179 175.510 0.347 0.000 1.145 126 N CA -0.284 52.892 53.050 0.210 0.000 0.919 126 N CB 1.788 40.385 38.487 0.184 0.000 1.509 126 N HN 0.173 nan 8.380 nan 0.000 0.537 127 I N 0.643 121.319 120.570 0.176 0.000 3.790 127 I HA 0.111 4.281 4.170 -0.000 0.000 0.305 127 I C 0.124 176.138 176.117 -0.173 0.000 1.253 127 I CA 0.437 61.729 61.300 -0.013 0.000 1.355 127 I CB 0.554 38.538 38.000 -0.026 0.000 1.137 127 I HN 0.067 nan 8.210 nan 0.000 0.435 128 K N 2.801 123.204 120.400 0.005 0.000 2.184 128 K HA 0.317 4.637 4.320 -0.000 0.000 0.259 128 K C -1.133 175.540 176.600 0.122 0.000 1.119 128 K CA -0.081 56.197 56.287 -0.015 0.000 0.991 128 K CB 0.102 32.618 32.500 0.026 0.000 1.522 128 K HN 0.083 nan 8.250 nan 0.000 0.405 129 F N -1.862 118.086 119.950 -0.003 0.000 2.817 129 F HA 0.636 5.163 4.527 -0.000 0.000 0.317 129 F C -1.465 174.327 175.800 -0.013 0.000 1.168 129 F CA -1.345 56.650 58.000 -0.008 0.000 0.911 129 F CB 0.809 39.806 39.000 -0.006 0.000 1.337 129 F HN -0.133 nan 8.300 nan 0.000 0.464 130 V N 0.095 120.227 119.914 0.363 0.000 3.078 130 V HA 0.647 4.767 4.120 -0.000 0.000 0.311 130 V C -0.747 175.467 176.094 0.201 0.000 1.138 130 V CA -0.779 61.630 62.300 0.181 0.000 1.007 130 V CB 2.129 33.974 31.823 0.037 0.000 1.045 130 V HN 0.979 nan 8.190 nan 0.000 0.432 131 T N 2.428 117.060 114.554 0.131 0.000 2.795 131 T HA 0.437 4.787 4.350 -0.000 0.000 0.282 131 T C 1.251 175.957 174.700 0.012 0.000 0.980 131 T CA -0.312 61.843 62.100 0.092 0.000 1.012 131 T CB 0.969 69.909 68.868 0.121 0.000 0.936 131 T HN 0.525 nan 8.240 nan 0.000 0.457 132 L N 2.944 124.143 121.223 -0.040 0.000 2.051 132 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 132 L C 2.739 179.559 176.870 -0.083 0.000 1.076 132 L CA 1.829 56.606 54.840 -0.105 0.000 0.758 132 L CB -0.715 41.275 42.059 -0.116 0.000 0.890 132 L HN 0.840 nan 8.230 nan 0.000 0.433 133 G N -0.611 108.154 108.800 -0.057 0.000 2.422 133 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 133 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 133 G C 1.393 176.454 174.900 0.268 0.000 1.146 133 G CA 0.567 45.727 45.100 0.100 0.000 0.769 133 G HN 0.447 nan 8.290 nan 0.000 0.547 134 E N 0.171 120.462 120.200 0.152 0.000 2.051 134 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 134 E C 2.514 179.159 176.600 0.076 0.000 0.991 134 E CA 0.690 57.159 56.400 0.114 0.000 0.799 134 E CB -0.185 29.555 29.700 0.067 0.000 0.748 134 E HN 0.464 nan 8.360 nan 0.000 0.449 135 I N 1.242 121.821 120.570 0.015 0.000 2.091 135 I HA -0.330 3.840 4.170 -0.000 0.000 0.239 135 I C 2.457 178.593 176.117 0.032 0.000 1.061 135 I CA 1.201 62.476 61.300 -0.042 0.000 1.317 135 I CB -0.409 37.472 38.000 -0.198 0.000 1.031 135 I HN 0.022 nan 8.210 nan 0.000 0.401 136 S N 0.184 115.932 115.700 0.080 0.000 2.400 136 S HA -0.200 4.270 4.470 -0.000 0.000 0.232 136 S C 1.775 176.505 174.600 0.217 0.000 1.025 136 S CA 1.342 59.644 58.200 0.171 0.000 0.993 136 S CB -0.365 62.977 63.200 0.238 0.000 0.808 136 S HN 0.493 nan 8.310 nan 0.000 0.478 137 E N 0.572 120.904 120.200 0.220 0.000 2.106 137 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 137 E C 1.991 178.642 176.600 0.084 0.000 0.984 137 E CA 1.305 57.787 56.400 0.138 0.000 0.806 137 E CB -0.333 29.430 29.700 0.106 0.000 0.750 137 E HN 0.384 nan 8.360 nan 0.000 0.458 138 T N 1.682 116.280 114.554 0.074 0.000 2.867 138 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 138 T C 1.864 176.598 174.700 0.057 0.000 1.057 138 T CA 0.584 62.714 62.100 0.050 0.000 1.136 138 T CB -0.044 68.844 68.868 0.034 0.000 0.874 138 T HN 0.092 nan 8.240 nan 0.000 0.466 139 L N 0.153 121.422 121.223 0.078 0.000 2.362 139 L HA 0.118 4.458 4.340 -0.000 0.000 0.219 139 L C 2.087 179.007 176.870 0.084 0.000 1.134 139 L CA 0.918 55.811 54.840 0.088 0.000 0.807 139 L CB -0.442 41.688 42.059 0.119 0.000 0.927 139 L HN 0.542 nan 8.230 nan 0.000 0.447 140 G N -0.867 107.982 108.800 0.081 0.000 2.184 140 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.206 140 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.206 140 G C 0.432 175.382 174.900 0.083 0.000 0.995 140 G CA -0.127 45.014 45.100 0.068 0.000 0.651 140 G HN 0.477 nan 8.290 nan 0.000 0.511 141 A N -0.060 122.834 122.820 0.123 0.000 2.475 141 A HA 0.471 4.791 4.320 -0.000 0.000 0.239 141 A C 0.660 178.304 177.584 0.100 0.000 1.087 141 A CA 0.628 52.761 52.037 0.159 0.000 0.779 141 A CB 0.190 19.354 19.000 0.275 0.000 1.036 141 A HN 0.603 nan 8.150 nan 0.000 0.506 142 N N 0.576 119.329 118.700 0.089 0.000 2.414 142 N HA 0.070 4.810 4.740 -0.000 0.000 0.256 142 N C -0.462 174.946 175.510 -0.171 0.000 1.029 142 N CA -0.140 52.898 53.050 -0.019 0.000 0.948 142 N CB 0.744 39.239 38.487 0.014 0.000 1.102 142 N HN 0.588 nan 8.380 nan 0.000 0.496 143 K N 2.936 123.067 120.400 -0.449 0.000 2.079 143 K HA -0.034 4.286 4.320 -0.000 0.000 0.255 143 K C 0.396 176.542 176.600 -0.757 0.000 1.114 143 K CA 0.269 55.874 56.287 -1.137 0.000 1.056 143 K CB -0.171 31.736 32.500 -0.989 0.000 1.176 143 K HN 0.384 nan 8.250 nan 0.000 0.353 144 T N 5.095 119.404 114.554 -0.407 0.000 3.284 144 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 144 T C -1.058 173.762 174.700 0.201 0.000 0.944 144 T CA -0.634 61.467 62.100 0.001 0.000 0.919 144 T CB -0.215 68.756 68.868 0.171 0.000 1.089 144 T HN 0.641 nan 8.240 nan 0.000 0.576 145 W N 0.000 121.316 121.300 0.027 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.362 57.345 0.029 0.000 1.226 145 W CB 0.000 29.482 29.460 0.036 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535