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 3og0_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 L N 0.360 121.583 121.223 -0.000 0.000 2.286 3 L HA 0.364 4.704 4.340 -0.000 0.000 0.203 3 L C 1.493 178.363 176.870 -0.000 0.000 1.068 3 L CA 1.400 56.240 54.840 -0.000 0.000 0.811 3 L CB -0.924 41.135 42.059 -0.000 0.000 0.989 3 L HN 0.551 nan 8.230 nan 0.000 0.467 4 N N 0.206 118.905 118.700 -0.000 0.000 1.645 4 N HA -0.338 4.402 4.740 -0.000 0.000 0.125 4 N C 0.181 175.691 175.510 -0.000 0.000 0.509 4 N CA 3.168 56.218 53.050 -0.000 0.000 0.797 4 N CB -0.561 37.926 38.487 -0.000 0.000 0.729 4 N HN 0.712 nan 8.380 nan 0.000 1.336 5 T N 0.323 114.877 114.554 -0.000 0.000 4.622 5 T HA 0.366 4.716 4.350 -0.000 0.000 0.223 5 T C -0.011 174.689 174.700 -0.000 0.000 0.939 5 T CA 0.123 62.223 62.100 -0.000 0.000 1.070 5 T CB -0.476 68.392 68.868 -0.000 0.000 1.391 5 T HN 0.215 nan 8.240 nan 0.000 1.063 6 L N 2.150 123.372 121.223 -0.000 0.000 2.476 6 L HA 0.598 4.938 4.340 -0.000 0.000 0.269 6 L C -0.480 176.390 176.870 -0.000 0.000 0.965 6 L CA -0.397 54.443 54.840 -0.000 0.000 0.845 6 L CB 1.990 44.049 42.059 -0.000 0.000 1.259 6 L HN 0.665 nan 8.230 nan 0.000 0.403 7 S N 4.620 120.320 115.700 -0.000 0.000 2.697 7 S HA 0.813 5.283 4.470 -0.000 0.000 0.289 7 S C -2.739 171.861 174.600 -0.000 0.000 1.149 7 S CA -0.929 57.271 58.200 -0.000 0.000 0.850 7 S CB 1.756 64.956 63.200 -0.000 0.000 1.151 7 S HN 0.549 nan 8.310 nan 0.000 0.491 8 P HA 0.556 nan 4.420 nan 0.000 0.279 8 P C -0.181 177.119 177.300 -0.000 0.000 1.276 8 P CA -0.468 62.632 63.100 -0.000 0.000 0.801 8 P CB 0.397 32.097 31.700 -0.000 0.000 1.127 9 A N 0.297 123.117 122.820 -0.000 0.000 2.492 9 A HA 0.015 4.335 4.320 -0.000 0.000 0.236 9 A C 0.474 178.058 177.584 -0.000 0.000 1.078 9 A CA -0.081 51.956 52.037 -0.000 0.000 0.773 9 A CB -0.497 18.502 19.000 -0.000 0.000 1.023 9 A HN 0.671 nan 8.150 nan 0.000 0.504 10 E N 0.038 120.238 120.200 -0.000 0.000 2.316 10 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 10 E C 1.160 177.760 176.600 -0.000 0.000 1.029 10 E CA 0.701 57.101 56.400 -0.000 0.000 0.871 10 E CB 0.240 29.940 29.700 -0.000 0.000 1.022 10 E HN 1.358 nan 8.360 nan 0.000 0.418 11 G N 3.168 111.968 108.800 -0.000 0.000 2.233 11 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.270 11 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.270 11 G C 0.750 175.650 174.900 -0.000 0.000 1.011 11 G CA 0.990 46.089 45.100 -0.000 0.000 0.762 11 G HN 0.627 nan 8.290 nan 0.000 0.511 12 S N -1.704 113.996 115.700 -0.000 0.000 2.478 12 S HA 0.277 4.747 4.470 -0.000 0.000 0.222 12 S C 0.953 175.552 174.600 -0.000 0.000 1.008 12 S CA 0.621 58.821 58.200 -0.000 0.000 0.928 12 S CB 0.594 63.794 63.200 -0.000 0.000 0.781 12 S HN 0.362 nan 8.310 nan 0.000 0.518 13 K N 1.456 121.856 120.400 -0.000 0.000 2.164 13 K HA 0.485 4.805 4.320 -0.000 0.000 0.258 13 K C -0.347 176.253 176.600 -0.001 0.000 0.951 13 K CA -0.451 55.836 56.287 -0.001 0.000 0.844 13 K CB 1.181 33.681 32.500 -0.001 0.000 1.099 13 K HN -0.045 nan 8.250 nan 0.000 0.435 14 K N 1.213 121.612 120.400 -0.001 0.000 2.934 14 K HA 0.276 4.596 4.320 -0.000 0.000 0.210 14 K C -0.209 176.391 176.600 -0.001 0.000 1.122 14 K CA -0.225 56.061 56.287 -0.001 0.000 1.033 14 K CB 0.496 32.995 32.500 -0.001 0.000 0.779 14 K HN 0.863 nan 8.250 nan 0.000 0.459 15 A N 0.082 122.902 122.820 -0.001 0.000 6.484 15 A HA -0.130 4.190 4.320 -0.000 0.000 0.261 15 A C 0.371 177.954 177.584 -0.001 0.000 2.084 15 A CA 0.733 52.769 52.037 -0.001 0.000 0.721 15 A CB -1.263 17.737 19.000 -0.001 0.000 1.059 15 A HN 0.474 nan 8.150 nan 0.000 0.382 16 G N -0.843 107.956 108.800 -0.002 0.000 2.566 16 G HA2 0.663 4.623 3.960 -0.000 0.000 0.311 16 G HA3 0.663 4.623 3.960 -0.000 0.000 0.311 16 G C -0.311 174.588 174.900 -0.002 0.000 1.322 16 G CA -0.074 45.025 45.100 -0.002 0.000 0.969 16 G HN 1.338 nan 8.290 nan 0.000 0.490 17 K N 2.264 122.663 120.400 -0.003 0.000 2.472 17 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 17 K C 0.608 177.206 176.600 -0.003 0.000 1.028 17 K CA -0.262 56.023 56.287 -0.003 0.000 1.045 17 K CB 1.318 33.816 32.500 -0.004 0.000 0.902 17 K HN 0.335 nan 8.250 nan 0.000 0.478 18 R N 1.716 122.214 120.500 -0.003 0.000 2.051 18 R HA 0.030 4.370 4.340 -0.000 0.000 0.225 18 R C 0.353 176.650 176.300 -0.004 0.000 1.155 18 R CA 0.296 56.394 56.100 -0.003 0.000 0.945 18 R CB -1.077 29.221 30.300 -0.003 0.000 0.840 18 R HN 0.798 nan 8.270 nan 0.000 0.432 19 L N -0.557 120.663 121.223 -0.005 0.000 1.152 19 L HA -0.150 4.190 4.340 -0.000 0.000 0.395 19 L C -0.151 176.715 176.870 -0.007 0.000 1.003 19 L CA 1.008 55.844 54.840 -0.007 0.000 1.222 19 L CB -0.552 41.502 42.059 -0.008 0.000 0.742 19 L HN 0.696 nan 8.230 nan 0.000 0.402 20 G N 4.432 113.227 108.800 -0.009 0.000 2.392 20 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.290 20 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.290 20 G C -0.018 174.880 174.900 -0.004 0.000 1.032 20 G CA 0.589 45.684 45.100 -0.008 0.000 1.269 20 G HN 1.974 nan 8.290 nan 0.000 0.511 21 R N 0.169 120.667 120.500 -0.003 0.000 3.270 21 R HA 0.573 4.913 4.340 -0.000 0.000 0.299 21 R C 0.365 176.665 176.300 0.000 0.000 1.188 21 R CA -0.137 55.963 56.100 -0.001 0.000 1.090 21 R CB 0.495 30.795 30.300 -0.001 0.000 1.329 21 R HN 2.137 nan 8.270 nan 0.000 0.381 22 G N 1.771 110.572 108.800 0.002 0.000 2.712 22 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.683 22 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.683 22 G C -0.124 174.778 174.900 0.003 0.000 1.320 22 G CA -0.194 44.907 45.100 0.003 0.000 0.847 22 G HN 0.369 nan 8.290 nan 0.000 0.553 23 I N 1.078 121.651 120.570 0.004 0.000 2.729 23 I HA 0.236 4.406 4.170 -0.000 0.000 0.256 23 I C 2.966 179.085 176.117 0.004 0.000 1.115 23 I CA 1.944 63.248 61.300 0.005 0.000 1.446 23 I CB -0.798 37.207 38.000 0.007 0.000 1.176 23 I HN 0.856 nan 8.210 nan 0.000 0.446 24 G N 0.265 109.067 108.800 0.003 0.000 2.470 24 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 24 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 24 G C 1.724 176.625 174.900 0.002 0.000 1.121 24 G CA 1.092 46.194 45.100 0.003 0.000 0.766 24 G HN 0.487 nan 8.290 nan 0.000 0.553 25 S N -0.155 115.546 115.700 0.001 0.000 2.440 25 S HA 0.157 4.627 4.470 -0.000 0.000 0.238 25 S C 2.125 176.724 174.600 -0.001 0.000 1.010 25 S CA 1.265 59.465 58.200 -0.000 0.000 0.972 25 S CB -0.517 62.683 63.200 -0.001 0.000 0.774 25 S HN 1.587 nan 8.310 nan 0.000 0.501 26 G N 0.587 109.387 108.800 -0.000 0.000 2.159 26 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 26 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 26 G C 0.425 175.322 174.900 -0.004 0.000 0.977 26 G CA 0.519 45.618 45.100 -0.001 0.000 0.652 26 G HN 0.645 nan 8.290 nan 0.000 0.531 27 L N -0.600 120.620 121.223 -0.006 0.000 3.699 27 L HA 0.356 4.696 4.340 -0.000 0.000 0.344 27 L C 1.659 178.522 176.870 -0.013 0.000 1.196 27 L CA -0.054 54.780 54.840 -0.011 0.000 1.202 27 L CB 0.155 42.207 42.059 -0.011 0.000 1.592 27 L HN 0.312 nan 8.230 nan 0.000 0.631 28 G N 0.947 109.743 108.800 -0.007 0.000 2.630 28 G HA2 0.129 4.089 3.960 -0.000 0.000 0.236 28 G HA3 0.129 4.089 3.960 -0.000 0.000 0.236 28 G C 0.260 175.156 174.900 -0.007 0.000 1.248 28 G CA 0.212 45.309 45.100 -0.005 0.000 0.844 28 G HN 0.313 nan 8.290 nan 0.000 0.588 29 K N 0.035 120.432 120.400 -0.005 0.000 4.868 29 K HA -0.197 4.123 4.320 -0.000 0.000 0.324 29 K C -0.064 176.517 176.600 -0.031 0.000 0.971 29 K CA 1.007 57.291 56.287 -0.005 0.000 1.034 29 K CB -1.895 30.612 32.500 0.013 0.000 1.672 29 K HN 2.596 nan 8.250 nan 0.000 0.426 30 T N -1.569 112.962 114.554 -0.037 0.000 0.630 30 T HA -0.067 4.283 4.350 -0.000 0.000 0.765 30 T C 0.270 174.937 174.700 -0.055 0.000 0.991 30 T CA 0.266 62.328 62.100 -0.064 0.000 4.032 30 T CB -1.274 67.514 68.868 -0.134 0.000 2.278 30 T HN 1.219 nan 8.240 nan 0.000 0.395 31 G N 2.400 111.175 108.800 -0.041 0.000 2.821 31 G HA2 0.580 4.540 3.960 -0.000 0.000 0.289 31 G HA3 0.580 4.540 3.960 -0.000 0.000 0.289 31 G C 1.388 176.266 174.900 -0.037 0.000 0.771 31 G CA 0.171 45.252 45.100 -0.032 0.000 1.908 31 G HN 2.481 nan 8.290 nan 0.000 0.539 32 G N 1.500 110.275 108.800 -0.043 0.000 2.412 32 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.297 32 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.297 32 G C 0.940 175.811 174.900 -0.048 0.000 0.965 32 G CA 0.615 45.690 45.100 -0.042 0.000 1.134 32 G HN 0.724 nan 8.290 nan 0.000 0.511 33 R N -0.962 119.493 120.500 -0.075 0.000 2.350 33 R HA 0.444 4.784 4.340 -0.000 0.000 0.199 33 R C 1.732 177.967 176.300 -0.109 0.000 0.876 33 R CA 0.734 56.791 56.100 -0.073 0.000 1.062 33 R CB 0.505 30.766 30.300 -0.064 0.000 1.263 33 R HN 1.427 nan 8.270 nan 0.000 0.641 34 G N 0.618 109.288 108.800 -0.217 0.000 2.513 34 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 34 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 34 G C -1.087 173.463 174.900 -0.584 0.000 1.176 34 G CA -0.325 44.546 45.100 -0.383 0.000 0.967 34 G HN 0.413 nan 8.290 nan 0.000 0.587 35 H N 0.279 119.352 119.070 0.005 0.000 2.821 35 H HA 0.755 5.311 4.556 0.000 0.000 0.373 35 H C 0.512 175.844 175.328 0.007 0.000 1.165 35 H CA -0.100 55.951 56.048 0.005 0.000 1.154 35 H CB 1.788 31.552 29.762 0.005 0.000 1.765 35 H HN 0.961 nan 8.280 nan 0.000 0.549 36 K N 0.146 120.624 120.400 0.130 0.000 1.682 36 K HA -0.125 4.195 4.320 -0.000 0.000 0.585 36 K C 0.731 177.362 176.600 0.052 0.000 1.828 36 K CA 1.150 57.483 56.287 0.077 0.000 0.967 36 K CB -0.909 31.635 32.500 0.073 0.000 1.624 36 K HN 1.211 nan 8.250 nan 0.000 0.656 37 G N -0.263 108.563 108.800 0.042 0.000 2.698 37 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.233 37 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.233 37 G C 0.158 175.076 174.900 0.030 0.000 1.352 37 G CA 0.890 46.011 45.100 0.035 0.000 0.879 37 G HN 0.709 nan 8.290 nan 0.000 0.567 38 Q N -0.802 119.017 119.800 0.031 0.000 2.396 38 Q HA 0.162 4.502 4.340 -0.000 0.000 0.220 38 Q C 1.442 177.458 176.000 0.027 0.000 0.900 38 Q CA 0.451 56.273 55.803 0.032 0.000 0.925 38 Q CB 0.006 28.770 28.738 0.043 0.000 1.065 38 Q HN 0.492 nan 8.270 nan 0.000 0.535 39 K N 0.964 121.378 120.400 0.024 0.000 3.100 39 K HA 0.082 4.402 4.320 -0.000 0.000 0.256 39 K C 0.342 176.945 176.600 0.005 0.000 1.146 39 K CA 0.294 56.590 56.287 0.016 0.000 1.233 39 K CB 0.528 33.037 32.500 0.015 0.000 1.226 39 K HN 0.202 nan 8.250 nan 0.000 0.442 40 S N -0.849 114.855 115.700 0.006 0.000 4.403 40 S HA 0.111 4.581 4.470 -0.000 0.000 0.183 40 S C 0.015 174.615 174.600 0.001 0.000 1.070 40 S CA -0.736 57.462 58.200 -0.003 0.000 1.145 40 S CB 0.179 63.377 63.200 -0.004 0.000 1.585 40 S HN 0.162 nan 8.310 nan 0.000 0.634 41 R N 2.863 123.367 120.500 0.007 0.000 3.259 41 R HA -0.045 4.295 4.340 -0.000 0.000 0.182 41 R C 0.215 176.518 176.300 0.006 0.000 0.780 41 R CA 0.426 56.531 56.100 0.009 0.000 0.926 41 R CB -1.238 29.070 30.300 0.013 0.000 1.019 41 R HN 0.629 nan 8.270 nan 0.000 0.345 42 S N 1.847 117.550 115.700 0.005 0.000 2.887 42 S HA 0.155 4.625 4.470 -0.000 0.000 0.337 42 S C 0.873 175.476 174.600 0.004 0.000 1.209 42 S CA 0.967 59.169 58.200 0.003 0.000 1.186 42 S CB -0.461 62.740 63.200 0.003 0.000 0.925 42 S HN 0.991 nan 8.310 nan 0.000 0.522 43 G N 3.798 112.601 108.800 0.004 0.000 2.462 43 G HA2 0.038 3.998 3.960 -0.000 0.000 0.283 43 G HA3 0.038 3.998 3.960 -0.000 0.000 0.283 43 G C 0.126 175.031 174.900 0.008 0.000 1.043 43 G CA -0.152 44.951 45.100 0.005 0.000 1.300 43 G HN 1.362 nan 8.290 nan 0.000 0.518 44 G N -0.440 108.367 108.800 0.012 0.000 2.719 44 G HA2 0.985 4.945 3.960 -0.000 0.000 0.284 44 G HA3 0.985 4.945 3.960 -0.000 0.000 0.284 44 G C -0.024 174.891 174.900 0.025 0.000 1.488 44 G CA 0.354 45.465 45.100 0.018 0.000 1.139 44 G HN 2.090 nan 8.290 nan 0.000 0.552 45 G N 0.314 109.135 108.800 0.035 0.000 2.270 45 G HA2 0.549 4.509 3.960 -0.000 0.000 0.295 45 G HA3 0.549 4.509 3.960 -0.000 0.000 0.295 45 G C -0.179 174.760 174.900 0.066 0.000 1.732 45 G CA 0.141 45.270 45.100 0.049 0.000 0.909 45 G HN 1.794 nan 8.290 nan 0.000 0.730 46 V N 0.190 120.171 119.914 0.112 0.000 3.681 46 V HA 0.737 4.857 4.120 -0.000 0.000 0.298 46 V C 0.768 176.935 176.094 0.123 0.000 1.097 46 V CA 0.057 62.458 62.300 0.168 0.000 1.125 46 V CB 0.294 32.341 31.823 0.374 0.000 1.140 46 V HN 1.277 nan 8.190 nan 0.000 0.476 47 R N 0.859 121.438 120.500 0.131 0.000 2.532 47 R HA 0.530 4.870 4.340 -0.000 0.000 0.272 47 R C 0.081 176.452 176.300 0.118 0.000 1.032 47 R CA -0.851 55.304 56.100 0.091 0.000 1.089 47 R CB 0.050 30.380 30.300 0.049 0.000 1.098 47 R HN 0.824 nan 8.270 nan 0.000 0.526 48 R N 1.051 121.592 120.500 0.068 0.000 2.816 48 R HA 0.258 4.598 4.340 -0.000 0.000 0.344 48 R C 0.258 176.602 176.300 0.074 0.000 1.065 48 R CA 0.537 56.669 56.100 0.054 0.000 0.995 48 R CB -0.800 29.509 30.300 0.014 0.000 0.984 48 R HN 1.028 nan 8.270 nan 0.000 0.435 49 G N 2.202 111.084 108.800 0.136 0.000 2.485 49 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.181 49 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.181 49 G C -0.180 174.923 174.900 0.338 0.000 0.999 49 G CA -0.620 44.613 45.100 0.222 0.000 0.721 49 G HN 0.551 nan 8.290 nan 0.000 0.486 50 F N 2.044 122.057 119.950 0.105 0.000 2.399 50 F HA 0.584 5.111 4.527 -0.000 0.000 0.342 50 F C 0.943 176.774 175.800 0.052 0.000 1.106 50 F CA -0.118 57.928 58.000 0.076 0.000 1.196 50 F CB 0.868 39.899 39.000 0.051 0.000 1.163 50 F HN 0.084 nan 8.300 nan 0.000 0.547 51 E N 3.458 123.236 120.200 -0.702 0.000 2.887 51 E HA 0.229 4.579 4.350 -0.000 0.000 0.206 51 E C 0.671 176.829 176.600 -0.737 0.000 0.983 51 E CA 0.295 56.367 56.400 -0.546 0.000 1.141 51 E CB 1.039 30.607 29.700 -0.221 0.000 1.061 51 E HN 1.046 nan 8.360 nan 0.000 0.468 52 G N 0.329 108.220 108.800 -1.515 0.000 2.159 52 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.227 52 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.227 52 G C 0.885 175.619 174.900 -0.277 0.000 0.986 52 G CA -0.089 44.550 45.100 -0.769 0.000 0.651 52 G HN 0.749 nan 8.290 nan 0.000 0.523 53 G N -0.839 107.867 108.800 -0.156 0.000 2.376 53 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.208 53 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.208 53 G C 0.367 175.326 174.900 0.098 0.000 1.032 53 G CA 0.916 46.181 45.100 0.276 0.000 0.641 53 G HN 1.436 nan 8.290 nan 0.000 0.503 54 Q N 1.147 120.927 119.800 -0.033 0.000 2.339 54 Q HA 0.302 4.642 4.340 -0.000 0.000 0.308 54 Q C 0.898 176.875 176.000 -0.037 0.000 1.097 54 Q CA -0.124 55.653 55.803 -0.044 0.000 1.007 54 Q CB 0.123 28.812 28.738 -0.080 0.000 1.051 54 Q HN 0.507 nan 8.270 nan 0.000 0.381 55 M N 7.817 127.397 119.600 -0.033 0.000 2.408 55 M HA -0.065 4.415 4.480 -0.000 0.000 0.444 55 M C -2.236 173.988 176.300 -0.127 0.000 1.600 55 M CA -0.329 54.929 55.300 -0.070 0.000 0.884 55 M CB 0.220 32.779 32.600 -0.068 0.000 2.081 55 M HN 0.390 nan 8.290 nan 0.000 0.510 56 P HA -0.127 nan 4.420 nan 0.000 0.269 56 P C 0.631 177.745 177.300 -0.311 0.000 1.205 56 P CA -0.086 62.824 63.100 -0.317 0.000 0.780 56 P CB 0.400 31.617 31.700 -0.806 0.000 0.858 57 L N 3.495 124.647 121.223 -0.118 0.000 2.012 57 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 57 L C 2.285 179.152 176.870 -0.005 0.000 1.073 57 L CA 1.807 56.638 54.840 -0.016 0.000 0.748 57 L CB -1.569 40.538 42.059 0.079 0.000 0.891 57 L HN 0.500 nan 8.230 nan 0.000 0.431 58 Y N -1.752 118.556 120.300 0.012 0.000 2.315 58 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 58 Y C 2.356 178.257 175.900 0.002 0.000 1.154 58 Y CA 1.031 59.133 58.100 0.003 0.000 1.229 58 Y CB -0.890 37.569 38.460 -0.001 0.000 0.980 58 Y HN 0.055 nan 8.280 nan 0.000 0.540 59 R N 0.582 120.833 120.500 -0.415 0.000 2.210 59 R HA 0.091 4.431 4.340 -0.000 0.000 0.203 59 R C 2.138 178.360 176.300 -0.129 0.000 1.010 59 R CA 0.600 56.546 56.100 -0.257 0.000 1.008 59 R CB -0.041 30.049 30.300 -0.351 0.000 0.923 59 R HN 0.466 nan 8.270 nan 0.000 0.469 60 R N 0.034 120.465 120.500 -0.114 0.000 2.073 60 R HA -0.011 4.329 4.340 -0.000 0.000 0.229 60 R C 0.185 176.474 176.300 -0.018 0.000 1.120 60 R CA 0.692 56.760 56.100 -0.054 0.000 0.967 60 R CB -0.200 30.077 30.300 -0.039 0.000 0.862 60 R HN -0.057 nan 8.270 nan 0.000 0.436 61 L N 2.553 123.776 121.223 -0.000 0.000 2.312 61 L HA 0.274 4.614 4.340 -0.000 0.000 0.281 61 L C -1.577 175.308 176.870 0.025 0.000 1.070 61 L CA -2.313 52.544 54.840 0.029 0.000 0.805 61 L CB 0.880 42.973 42.059 0.055 0.000 1.174 61 L HN -0.011 nan 8.230 nan 0.000 0.434 62 P HA 0.198 nan 4.420 nan 0.000 0.323 62 P C -1.483 175.805 177.300 -0.020 0.000 1.319 62 P CA -0.452 62.659 63.100 0.019 0.000 0.741 62 P CB 0.491 32.217 31.700 0.043 0.000 1.545 63 K N -0.709 119.665 120.400 -0.043 0.000 2.637 63 K HA 0.346 4.666 4.320 -0.000 0.000 0.248 63 K C -0.192 176.339 176.600 -0.116 0.000 0.971 63 K CA -0.620 55.558 56.287 -0.181 0.000 0.858 63 K CB 0.462 32.868 32.500 -0.157 0.000 1.170 63 K HN 0.256 nan 8.250 nan 0.000 0.443 64 F N 0.663 120.642 119.950 0.047 0.000 2.726 64 F HA 0.276 4.803 4.527 0.000 0.000 0.296 64 F C 0.748 176.597 175.800 0.082 0.000 1.250 64 F CA -0.918 57.112 58.000 0.050 0.000 1.434 64 F CB -0.758 38.269 39.000 0.045 0.000 1.043 64 F HN 0.648 nan 8.300 nan 0.000 0.508 65 G N 1.016 109.804 108.800 -0.020 0.000 2.583 65 G HA2 0.205 4.165 3.960 -0.000 0.000 0.230 65 G HA3 0.205 4.165 3.960 -0.000 0.000 0.230 65 G C -1.134 173.932 174.900 0.276 0.000 1.249 65 G CA 0.451 45.579 45.100 0.048 0.000 0.857 65 G HN 0.574 nan 8.290 nan 0.000 0.569 66 F N -0.269 119.709 119.950 0.046 0.000 2.912 66 F HA 0.412 4.939 4.527 -0.000 0.000 0.337 66 F C -0.517 175.313 175.800 0.050 0.000 1.114 66 F CA -0.238 57.793 58.000 0.052 0.000 0.863 66 F CB 0.462 39.506 39.000 0.072 0.000 1.755 66 F HN 1.077 nan 8.300 nan 0.000 0.448 67 T N 0.277 114.246 114.554 -0.976 0.000 2.909 67 T HA 0.568 4.918 4.350 -0.000 0.000 0.299 67 T C 0.245 174.348 174.700 -0.994 0.000 1.073 67 T CA 0.062 61.737 62.100 -0.709 0.000 0.999 67 T CB 1.719 70.380 68.868 -0.345 0.000 1.098 67 T HN 0.617 nan 8.240 nan 0.000 0.477 68 S N 1.580 116.990 115.700 -0.484 0.000 2.354 68 S HA -0.063 4.407 4.470 -0.000 0.000 0.219 68 S C 1.429 175.888 174.600 -0.235 0.000 1.035 68 S CA 0.952 58.971 58.200 -0.302 0.000 1.037 68 S CB -0.583 62.532 63.200 -0.140 0.000 0.956 68 S HN 0.873 nan 8.310 nan 0.000 0.428 69 R N 0.205 120.603 120.500 -0.170 0.000 3.840 69 R HA -0.111 4.229 4.340 -0.000 0.000 0.464 69 R C 0.182 176.457 176.300 -0.041 0.000 0.986 69 R CA 1.349 57.394 56.100 -0.092 0.000 1.305 69 R CB -1.551 28.701 30.300 -0.080 0.000 1.950 69 R HN 0.558 nan 8.270 nan 0.000 0.526 70 K N -1.106 119.265 120.400 -0.048 0.000 3.054 70 K HA 0.429 4.749 4.320 -0.000 0.000 0.203 70 K C 0.204 176.784 176.600 -0.034 0.000 1.126 70 K CA 0.712 56.982 56.287 -0.030 0.000 1.023 70 K CB 0.540 33.003 32.500 -0.062 0.000 0.722 70 K HN 0.166 nan 8.250 nan 0.000 0.441 71 A N -0.715 122.093 122.820 -0.020 0.000 2.533 71 A HA 0.322 4.642 4.320 -0.000 0.000 0.180 71 A C 1.435 179.021 177.584 0.003 0.000 1.566 71 A CA 0.522 52.552 52.037 -0.011 0.000 1.153 71 A CB 0.240 19.223 19.000 -0.029 0.000 1.462 71 A HN 0.236 nan 8.150 nan 0.000 0.523 72 A N 0.628 123.446 122.820 -0.003 0.000 2.172 72 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 72 A C 1.724 179.321 177.584 0.021 0.000 1.154 72 A CA 1.571 53.609 52.037 0.002 0.000 0.701 72 A CB -0.779 18.216 19.000 -0.008 0.000 0.789 72 A HN 1.074 nan 8.150 nan 0.000 0.465 73 I N -6.037 114.560 120.570 0.045 0.000 4.312 73 I HA 0.211 4.381 4.170 -0.000 0.000 0.324 73 I C 0.176 176.356 176.117 0.105 0.000 1.298 73 I CA 0.010 61.353 61.300 0.071 0.000 1.231 73 I CB 0.199 38.257 38.000 0.096 0.000 1.152 73 I HN -0.131 nan 8.210 nan 0.000 0.421 74 T N 3.379 118.000 114.554 0.111 0.000 2.729 74 T HA 0.678 5.028 4.350 -0.000 0.000 0.296 74 T C 0.206 174.948 174.700 0.071 0.000 0.928 74 T CA -0.171 62.005 62.100 0.128 0.000 1.045 74 T CB 1.188 70.107 68.868 0.085 0.000 0.902 74 T HN 0.422 nan 8.240 nan 0.000 0.500 75 A N 3.506 126.369 122.820 0.071 0.000 2.263 75 A HA 0.764 5.084 4.320 -0.000 0.000 0.318 75 A C -0.056 177.551 177.584 0.039 0.000 1.111 75 A CA -0.899 51.164 52.037 0.043 0.000 0.901 75 A CB 0.732 19.753 19.000 0.034 0.000 1.280 75 A HN 0.860 nan 8.150 nan 0.000 0.503 76 E N 0.603 120.819 120.200 0.026 0.000 2.279 76 E HA 0.545 4.895 4.350 -0.000 0.000 0.252 76 E C -1.276 175.334 176.600 0.018 0.000 0.894 76 E CA -0.454 55.959 56.400 0.022 0.000 0.785 76 E CB 0.685 30.394 29.700 0.015 0.000 1.237 76 E HN 0.502 nan 8.360 nan 0.000 0.418 77 I N 2.642 123.224 120.570 0.019 0.000 2.823 77 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 77 I C 0.799 176.923 176.117 0.011 0.000 1.091 77 I CA -0.541 60.767 61.300 0.014 0.000 1.365 77 I CB 0.683 38.692 38.000 0.015 0.000 1.427 77 I HN 0.487 nan 8.210 nan 0.000 0.583 78 R N 2.792 123.298 120.500 0.009 0.000 2.888 78 R HA 0.429 4.769 4.340 -0.000 0.000 0.266 78 R C 0.236 176.540 176.300 0.006 0.000 1.020 78 R CA -0.956 55.149 56.100 0.007 0.000 0.963 78 R CB 1.617 31.920 30.300 0.006 0.000 1.197 78 R HN 0.559 nan 8.270 nan 0.000 0.481 79 L N 1.355 122.581 121.223 0.005 0.000 2.650 79 L HA -0.031 4.309 4.340 -0.000 0.000 0.235 79 L C 1.163 178.036 176.870 0.004 0.000 1.149 79 L CA 0.770 55.612 54.840 0.005 0.000 0.887 79 L CB 0.122 42.184 42.059 0.004 0.000 1.021 79 L HN 0.659 nan 8.230 nan 0.000 0.441 80 S N -3.142 112.560 115.700 0.004 0.000 2.614 80 S HA 0.115 4.585 4.470 -0.000 0.000 0.230 80 S C 0.351 174.953 174.600 0.003 0.000 0.952 80 S CA -0.541 57.661 58.200 0.003 0.000 0.949 80 S CB 0.018 63.219 63.200 0.003 0.000 0.786 80 S HN 0.288 nan 8.310 nan 0.000 0.478 81 D N 1.096 121.498 120.400 0.004 0.000 3.435 81 D HA 0.447 5.087 4.640 -0.000 0.000 0.209 81 D C 1.462 177.764 176.300 0.003 0.000 1.157 81 D CA 0.072 54.074 54.000 0.003 0.000 1.322 81 D CB -0.755 40.047 40.800 0.004 0.000 0.924 81 D HN 0.164 nan 8.370 nan 0.000 0.180 82 L N 0.701 121.926 121.223 0.004 0.000 3.533 82 L HA -0.397 3.943 4.340 -0.000 0.000 0.053 82 L C 2.199 179.070 176.870 0.002 0.000 4.304 82 L CA 2.825 57.667 54.840 0.003 0.000 0.731 82 L CB -2.213 39.848 42.059 0.004 0.000 3.468 82 L HN 0.333 nan 8.230 nan 0.000 0.716 83 A N -0.282 122.539 122.820 0.002 0.000 1.884 83 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 83 A C 1.456 179.040 177.584 0.001 0.000 1.197 83 A CA 1.999 54.037 52.037 0.001 0.000 0.637 83 A CB -0.567 18.434 19.000 0.001 0.000 0.827 83 A HN 0.488 nan 8.150 nan 0.000 0.450 84 K N -0.113 120.287 120.400 0.001 0.000 2.366 84 K HA 0.241 4.561 4.320 -0.000 0.000 0.279 84 K C -0.510 176.090 176.600 0.000 0.000 1.098 84 K CA 0.750 57.037 56.287 0.001 0.000 1.087 84 K CB 0.109 32.609 32.500 0.001 0.000 0.901 84 K HN 0.362 nan 8.250 nan 0.000 0.463 85 V N 4.547 124.461 119.914 -0.000 0.000 5.975 85 V HA -0.050 4.070 4.120 -0.000 0.000 0.933 85 V C -0.293 175.800 176.094 -0.001 0.000 2.592 85 V CA 0.066 62.365 62.300 -0.001 0.000 4.829 85 V CB -0.543 31.279 31.823 -0.001 0.000 0.215 85 V HN 1.059 nan 8.190 nan 0.000 0.666 86 E N 0.272 120.471 120.200 -0.001 0.000 4.540 86 E HA -0.258 4.092 4.350 -0.000 0.000 0.175 86 E C 1.155 177.754 176.600 -0.001 0.000 1.236 86 E CA 2.527 58.926 56.400 -0.001 0.000 2.396 86 E CB -1.543 28.156 29.700 -0.002 0.000 1.797 86 E HN 1.571 nan 8.360 nan 0.000 0.437 87 G N -0.519 108.280 108.800 -0.001 0.000 4.259 87 G HA2 0.103 4.063 3.960 -0.000 0.000 0.131 87 G HA3 0.103 4.063 3.960 -0.000 0.000 0.131 87 G C 0.468 175.367 174.900 -0.001 0.000 2.033 87 G CA 0.514 45.614 45.100 -0.001 0.000 0.934 87 G HN 0.783 nan 8.290 nan 0.000 0.285 88 G N 1.312 110.111 108.800 -0.002 0.000 2.298 88 G HA2 0.528 4.488 3.960 -0.000 0.000 0.284 88 G HA3 0.528 4.488 3.960 -0.000 0.000 0.284 88 G C 0.678 175.576 174.900 -0.002 0.000 1.013 88 G CA 1.406 46.505 45.100 -0.002 0.000 1.365 88 G HN 1.864 nan 8.290 nan 0.000 0.415 89 V N 1.773 121.686 119.914 -0.002 0.000 3.718 89 V HA -0.260 3.860 4.120 -0.000 0.000 0.530 89 V C 0.612 176.704 176.094 -0.002 0.000 0.682 89 V CA 1.101 63.400 62.300 -0.002 0.000 2.090 89 V CB 0.015 31.836 31.823 -0.003 0.000 2.494 89 V HN 0.930 nan 8.190 nan 0.000 0.517 90 V N 6.644 126.557 119.914 -0.001 0.000 2.306 90 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 90 V C 0.698 176.790 176.094 -0.003 0.000 1.404 90 V CA 0.561 62.860 62.300 -0.001 0.000 1.467 90 V CB 0.295 32.119 31.823 0.001 0.000 1.459 90 V HN 0.936 nan 8.190 nan 0.000 0.518 91 D N 0.853 121.249 120.400 -0.006 0.000 2.370 91 D HA 0.000 4.640 4.640 -0.000 0.000 0.235 91 D C 1.417 177.709 176.300 -0.013 0.000 1.228 91 D CA 0.077 54.071 54.000 -0.010 0.000 0.884 91 D CB 1.019 41.812 40.800 -0.011 0.000 1.201 91 D HN 0.219 nan 8.370 nan 0.000 0.456 92 L N 1.466 122.677 121.223 -0.019 0.000 1.980 92 L HA -0.331 4.009 4.340 -0.000 0.000 0.232 92 L C 1.956 178.809 176.870 -0.028 0.000 1.092 92 L CA 1.808 56.631 54.840 -0.029 0.000 0.808 92 L CB -1.394 40.638 42.059 -0.045 0.000 0.908 92 L HN 0.549 nan 8.230 nan 0.000 0.442 93 N N -1.213 117.468 118.700 -0.031 0.000 1.972 93 N HA -0.046 4.694 4.740 -0.000 0.000 0.237 93 N C 1.076 176.576 175.510 -0.017 0.000 1.170 93 N CA 0.986 54.021 53.050 -0.026 0.000 0.986 93 N CB -0.901 37.568 38.487 -0.029 0.000 1.289 93 N HN 0.305 nan 8.380 nan 0.000 0.449 94 T N -0.020 114.525 114.554 -0.015 0.000 12.724 94 T HA -0.233 4.117 4.350 -0.000 0.000 0.418 94 T C 1.368 176.063 174.700 -0.008 0.000 1.446 94 T CA 2.257 64.351 62.100 -0.011 0.000 2.382 94 T CB -1.663 67.199 68.868 -0.009 0.000 2.829 94 T HN 0.424 nan 8.240 nan 0.000 0.744 95 L N 1.252 122.470 121.223 -0.007 0.000 2.089 95 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 95 L C 2.548 179.415 176.870 -0.005 0.000 1.079 95 L CA 2.266 57.103 54.840 -0.004 0.000 0.758 95 L CB -0.727 41.330 42.059 -0.003 0.000 0.891 95 L HN 0.436 nan 8.230 nan 0.000 0.433 96 K N 0.672 121.068 120.400 -0.008 0.000 1.965 96 K HA -0.161 4.159 4.320 -0.000 0.000 0.218 96 K C 2.169 178.765 176.600 -0.007 0.000 1.048 96 K CA 1.534 57.816 56.287 -0.008 0.000 0.960 96 K CB -0.513 31.980 32.500 -0.012 0.000 0.732 96 K HN 0.262 nan 8.250 nan 0.000 0.444 97 A N 0.994 123.809 122.820 -0.008 0.000 2.194 97 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 97 A C 1.373 178.953 177.584 -0.006 0.000 1.162 97 A CA 1.656 53.689 52.037 -0.007 0.000 0.674 97 A CB -0.476 18.519 19.000 -0.008 0.000 0.789 97 A HN 0.385 nan 8.150 nan 0.000 0.470 98 A N 1.007 123.824 122.820 -0.005 0.000 3.232 98 A HA 0.463 4.783 4.320 -0.000 0.000 0.312 98 A C 0.185 177.768 177.584 -0.003 0.000 1.185 98 A CA -0.309 51.726 52.037 -0.004 0.000 1.011 98 A CB -1.027 17.971 19.000 -0.004 0.000 1.096 98 A HN 0.761 nan 8.150 nan 0.000 0.543 99 N N 0.402 119.100 118.700 -0.003 0.000 2.844 99 N HA -0.088 4.652 4.740 -0.000 0.000 0.298 99 N C -0.653 174.857 175.510 -0.001 0.000 1.063 99 N CA 1.472 54.521 53.050 -0.002 0.000 0.818 99 N CB -1.090 37.396 38.487 -0.002 0.000 0.971 99 N HN 1.062 nan 8.380 nan 0.000 0.596 100 I N 0.958 121.527 120.570 -0.001 0.000 2.679 100 I HA 0.246 4.416 4.170 -0.000 0.000 0.292 100 I C -0.406 175.712 176.117 0.001 0.000 1.698 100 I CA -0.497 60.803 61.300 0.001 0.000 1.117 100 I CB 0.315 38.316 38.000 0.001 0.000 1.608 100 I HN 0.320 nan 8.210 nan 0.000 0.462 101 I N 4.873 125.445 120.570 0.003 0.000 4.873 101 I HA 0.033 4.203 4.170 -0.000 0.000 0.217 101 I C 0.724 176.844 176.117 0.005 0.000 0.514 101 I CA 1.301 62.604 61.300 0.005 0.000 1.540 101 I CB -1.917 36.086 38.000 0.004 0.000 3.381 101 I HN 1.932 nan 8.210 nan 0.000 1.057 102 G N 1.669 110.470 108.800 0.001 0.000 3.363 102 G HA2 0.108 4.068 3.960 -0.000 0.000 0.685 102 G HA3 0.108 4.068 3.960 -0.000 0.000 0.685 102 G C 0.198 175.097 174.900 -0.003 0.000 1.199 102 G CA -0.229 44.872 45.100 0.000 0.000 0.946 102 G HN 0.402 nan 8.290 nan 0.000 0.558 103 I N 1.060 121.627 120.570 -0.005 0.000 2.479 103 I HA -0.258 3.912 4.170 -0.000 0.000 0.258 103 I C 2.694 178.806 176.117 -0.009 0.000 1.165 103 I CA 2.009 63.304 61.300 -0.009 0.000 1.422 103 I CB -0.474 37.521 38.000 -0.009 0.000 1.087 103 I HN 0.634 nan 8.210 nan 0.000 0.441 104 Q N 0.913 120.711 119.800 -0.003 0.000 2.167 104 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 104 Q C 1.171 177.174 176.000 0.004 0.000 0.970 104 Q CA 0.708 56.511 55.803 0.001 0.000 0.855 104 Q CB -0.418 28.323 28.738 0.005 0.000 0.911 104 Q HN 0.427 nan 8.270 nan 0.000 0.438 105 I N 1.900 122.473 120.570 0.005 0.000 2.813 105 I HA -0.075 4.095 4.170 -0.000 0.000 0.287 105 I C 1.068 177.173 176.117 -0.020 0.000 1.196 105 I CA 0.735 62.044 61.300 0.015 0.000 1.421 105 I CB 0.136 38.147 38.000 0.018 0.000 1.365 105 I HN 0.236 nan 8.210 nan 0.000 0.591 106 E N 2.966 123.152 120.200 -0.024 0.000 2.702 106 E HA 0.255 4.605 4.350 -0.000 0.000 0.225 106 E C -1.067 175.240 176.600 -0.489 0.000 0.942 106 E CA 0.092 56.363 56.400 -0.215 0.000 1.210 106 E CB 0.798 30.370 29.700 -0.214 0.000 1.143 106 E HN 0.414 nan 8.360 nan 0.000 0.544 107 F N 0.496 120.445 119.950 -0.002 0.000 2.601 107 F HA 0.662 5.189 4.527 -0.000 0.000 0.309 107 F C -0.714 175.086 175.800 -0.001 0.000 1.089 107 F CA -1.070 56.929 58.000 -0.001 0.000 0.940 107 F CB 2.043 41.043 39.000 -0.000 0.000 1.273 107 F HN -0.200 nan 8.300 nan 0.000 0.450 108 A N 3.183 126.114 122.820 0.186 0.000 2.398 108 A HA 0.749 5.069 4.320 -0.000 0.000 0.301 108 A C -0.904 176.731 177.584 0.085 0.000 1.041 108 A CA -0.780 51.317 52.037 0.101 0.000 0.711 108 A CB 1.648 20.679 19.000 0.052 0.000 1.240 108 A HN 0.531 nan 8.150 nan 0.000 0.420 109 K N 0.560 120.996 120.400 0.060 0.000 2.520 109 K HA 0.718 5.038 4.320 -0.000 0.000 0.256 109 K C 0.419 177.037 176.600 0.030 0.000 1.033 109 K CA -0.310 56.002 56.287 0.041 0.000 1.007 109 K CB 1.315 33.832 32.500 0.029 0.000 1.330 109 K HN 0.473 nan 8.250 nan 0.000 0.507 110 V N -0.037 119.890 119.914 0.022 0.000 3.359 110 V HA 0.026 4.146 4.120 -0.000 0.000 0.204 110 V C 0.571 176.673 176.094 0.012 0.000 1.410 110 V CA 0.225 62.535 62.300 0.017 0.000 1.303 110 V CB -0.199 31.634 31.823 0.016 0.000 1.198 110 V HN 0.786 nan 8.190 nan 0.000 0.531 111 I N 0.705 121.281 120.570 0.011 0.000 5.365 111 I HA -0.269 3.901 4.170 -0.000 0.000 0.130 111 I C -0.406 175.715 176.117 0.007 0.000 1.216 111 I CA 1.463 62.767 61.300 0.008 0.000 2.546 111 I CB -1.475 36.529 38.000 0.007 0.000 2.091 111 I HN 0.452 nan 8.210 nan 0.000 0.329 112 L N -1.237 119.989 121.223 0.005 0.000 2.476 112 L HA 0.833 5.173 4.340 -0.000 0.000 0.269 112 L C 0.165 177.037 176.870 0.004 0.000 0.965 112 L CA -0.259 54.584 54.840 0.005 0.000 0.845 112 L CB 1.654 43.716 42.059 0.004 0.000 1.259 112 L HN 0.987 nan 8.230 nan 0.000 0.403 113 A N 2.895 125.718 122.820 0.004 0.000 1.969 113 A HA 0.835 5.155 4.320 -0.000 0.000 0.205 113 A C 1.195 178.781 177.584 0.003 0.000 1.364 113 A CA 0.893 52.932 52.037 0.003 0.000 0.756 113 A CB 0.218 19.221 19.000 0.004 0.000 0.988 113 A HN 1.143 nan 8.150 nan 0.000 0.490 114 G N -0.821 107.981 108.800 0.003 0.000 2.953 114 G HA2 0.221 4.181 3.960 -0.000 0.000 0.109 114 G HA3 0.221 4.181 3.960 -0.000 0.000 0.109 114 G C -0.841 174.060 174.900 0.002 0.000 1.058 114 G CA 0.028 45.129 45.100 0.002 0.000 1.189 114 G HN 0.256 nan 8.290 nan 0.000 0.428 115 E N 0.093 120.295 120.200 0.002 0.000 2.537 115 E HA 0.308 4.658 4.350 -0.000 0.000 0.269 115 E C 0.905 177.507 176.600 0.002 0.000 1.038 115 E CA 0.965 57.367 56.400 0.002 0.000 0.977 115 E CB 1.937 31.639 29.700 0.002 0.000 0.973 115 E HN 0.610 nan 8.360 nan 0.000 0.456 116 V N 1.197 121.113 119.914 0.002 0.000 3.054 116 V HA 0.004 4.124 4.120 -0.000 0.000 0.227 116 V C 0.445 176.540 176.094 0.002 0.000 1.252 116 V CA 1.383 63.685 62.300 0.002 0.000 1.279 116 V CB -0.179 31.645 31.823 0.002 0.000 1.118 116 V HN 0.967 nan 8.190 nan 0.000 0.504 117 T N 1.054 115.609 114.554 0.002 0.000 0.560 117 T HA -0.343 4.007 4.350 -0.000 0.000 0.774 117 T C 0.564 175.265 174.700 0.001 0.000 0.992 117 T CA 1.668 63.769 62.100 0.001 0.000 4.074 117 T CB -1.983 66.886 68.868 0.001 0.000 2.302 117 T HN 1.105 nan 8.240 nan 0.000 0.398 118 T N 4.314 118.868 114.554 0.001 0.000 2.709 118 T HA 0.163 4.513 4.350 -0.000 0.000 0.269 118 T C -2.100 172.600 174.700 0.001 0.000 1.008 118 T CA -0.724 61.376 62.100 0.001 0.000 1.194 118 T CB 0.003 68.872 68.868 0.001 0.000 0.986 118 T HN 0.340 nan 8.240 nan 0.000 0.508 119 P HA 0.114 nan 4.420 nan 0.000 0.271 119 P C 0.037 177.338 177.300 0.002 0.000 1.601 119 P CA -0.188 62.913 63.100 0.002 0.000 0.856 119 P CB -0.409 31.292 31.700 0.002 0.000 1.820 120 V N -0.628 119.287 119.914 0.002 0.000 3.484 120 V HA 0.017 4.137 4.120 -0.000 0.000 0.304 120 V C 1.174 177.269 176.094 0.002 0.000 1.116 120 V CA 0.420 62.721 62.300 0.001 0.000 1.187 120 V CB 0.322 32.146 31.823 0.001 0.000 1.062 120 V HN 0.134 nan 8.190 nan 0.000 0.489 121 T N 1.285 115.840 114.554 0.002 0.000 2.797 121 T HA 0.482 4.832 4.350 -0.000 0.000 0.279 121 T C -0.606 174.095 174.700 0.003 0.000 0.991 121 T CA -0.563 61.538 62.100 0.002 0.000 0.979 121 T CB 1.035 69.904 68.868 0.002 0.000 0.943 121 T HN 0.832 nan 8.240 nan 0.000 0.444 122 V N 5.139 125.056 119.914 0.004 0.000 2.356 122 V HA 0.598 4.718 4.120 -0.000 0.000 0.258 122 V C 0.261 176.358 176.094 0.005 0.000 1.065 122 V CA -0.748 61.556 62.300 0.005 0.000 0.935 122 V CB -0.197 31.631 31.823 0.008 0.000 1.061 122 V HN 0.747 nan 8.190 nan 0.000 0.484 123 R N 3.643 124.145 120.500 0.003 0.000 2.428 123 R HA 0.596 4.936 4.340 -0.000 0.000 0.294 123 R C 1.280 177.580 176.300 -0.000 0.000 1.000 123 R CA -0.027 56.074 56.100 0.001 0.000 0.960 123 R CB 1.616 31.915 30.300 -0.002 0.000 1.076 123 R HN 1.205 nan 8.270 nan 0.000 0.475 124 G N 1.728 110.529 108.800 0.002 0.000 2.189 124 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.267 124 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.267 124 G C 0.145 175.051 174.900 0.010 0.000 0.975 124 G CA 0.340 45.439 45.100 -0.001 0.000 0.644 124 G HN 0.407 nan 8.290 nan 0.000 0.537 125 L N -1.332 119.902 121.223 0.018 0.000 2.397 125 L HA 0.792 5.132 4.340 -0.000 0.000 0.266 125 L C 0.890 177.786 176.870 0.044 0.000 1.040 125 L CA -1.274 53.585 54.840 0.032 0.000 0.800 125 L CB 1.039 43.112 42.059 0.024 0.000 1.324 125 L HN 0.020 nan 8.230 nan 0.000 0.469 126 R N 0.294 120.825 120.500 0.052 0.000 2.371 126 R HA 0.491 4.831 4.340 -0.000 0.000 0.312 126 R C -1.203 175.116 176.300 0.032 0.000 0.980 126 R CA -0.385 55.743 56.100 0.047 0.000 0.867 126 R CB 1.994 32.332 30.300 0.062 0.000 1.163 126 R HN 0.280 nan 8.270 nan 0.000 0.492 127 V N 3.408 123.337 119.914 0.024 0.000 2.472 127 V HA 0.329 4.449 4.120 -0.000 0.000 0.290 127 V C 0.181 176.283 176.094 0.014 0.000 1.037 127 V CA -0.242 62.069 62.300 0.017 0.000 0.908 127 V CB 2.017 33.848 31.823 0.014 0.000 0.985 127 V HN 0.816 nan 8.190 nan 0.000 0.454 128 T N 5.894 120.455 114.554 0.011 0.000 2.788 128 T HA 0.011 4.361 4.350 -0.000 0.000 0.333 128 T C 1.298 176.003 174.700 0.007 0.000 1.090 128 T CA 0.564 62.669 62.100 0.008 0.000 1.094 128 T CB 0.236 69.108 68.868 0.006 0.000 0.999 128 T HN 0.924 nan 8.240 nan 0.000 0.549 129 K N 0.441 120.844 120.400 0.005 0.000 2.288 129 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 129 K C 2.139 178.741 176.600 0.004 0.000 1.048 129 K CA 1.156 57.446 56.287 0.004 0.000 0.956 129 K CB -0.249 32.253 32.500 0.003 0.000 0.746 129 K HN 0.609 nan 8.250 nan 0.000 0.461 130 G N 0.667 109.469 108.800 0.004 0.000 2.545 130 G HA2 0.049 4.009 3.960 -0.000 0.000 0.212 130 G HA3 0.049 4.009 3.960 -0.000 0.000 0.212 130 G C 1.561 176.464 174.900 0.004 0.000 1.144 130 G CA 0.291 45.392 45.100 0.003 0.000 0.813 130 G HN 0.373 nan 8.290 nan 0.000 0.531 131 A N 0.440 123.262 122.820 0.005 0.000 2.067 131 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 131 A C 2.183 179.770 177.584 0.006 0.000 1.156 131 A CA 1.311 53.352 52.037 0.006 0.000 0.683 131 A CB -0.237 18.767 19.000 0.007 0.000 0.808 131 A HN 0.311 nan 8.150 nan 0.000 0.455 132 R N -0.330 120.174 120.500 0.006 0.000 2.080 132 R HA 0.092 4.433 4.340 -0.000 0.000 0.222 132 R C 1.837 178.140 176.300 0.005 0.000 1.107 132 R CA 1.049 57.153 56.100 0.006 0.000 0.980 132 R CB -0.235 30.070 30.300 0.007 0.000 0.879 132 R HN 0.356 nan 8.270 nan 0.000 0.439 133 A N -0.154 122.669 122.820 0.004 0.000 2.252 133 A HA 0.187 4.507 4.320 -0.000 0.000 0.207 133 A C 1.373 178.959 177.584 0.003 0.000 1.194 133 A CA 0.950 52.990 52.037 0.004 0.000 0.809 133 A CB -0.108 18.894 19.000 0.003 0.000 0.814 133 A HN 0.468 nan 8.150 nan 0.000 0.482 134 A N -1.329 121.493 122.820 0.004 0.000 2.508 134 A HA 0.481 4.801 4.320 -0.000 0.000 0.250 134 A C 1.428 179.014 177.584 0.003 0.000 1.208 134 A CA 0.460 52.499 52.037 0.003 0.000 0.960 134 A CB -0.028 18.974 19.000 0.003 0.000 1.099 134 A HN 0.517 nan 8.150 nan 0.000 0.542 135 I N -1.871 118.702 120.570 0.004 0.000 3.565 135 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 135 I C 1.835 177.954 176.117 0.004 0.000 1.193 135 I CA 0.809 62.112 61.300 0.004 0.000 1.402 135 I CB 0.358 38.361 38.000 0.005 0.000 1.284 135 I HN 0.356 nan 8.210 nan 0.000 0.454 136 E N 1.045 121.247 120.200 0.004 0.000 2.158 136 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 136 E C 2.060 178.662 176.600 0.003 0.000 0.982 136 E CA 0.983 57.385 56.400 0.004 0.000 0.823 136 E CB 0.129 29.832 29.700 0.004 0.000 0.766 136 E HN 0.599 nan 8.360 nan 0.000 0.468 137 A N 1.183 124.005 122.820 0.003 0.000 1.872 137 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 137 A C 2.078 179.663 177.584 0.002 0.000 1.187 137 A CA 1.243 53.282 52.037 0.002 0.000 0.614 137 A CB -0.397 18.604 19.000 0.002 0.000 0.826 137 A HN 0.276 nan 8.150 nan 0.000 0.442 138 A N -0.464 122.358 122.820 0.002 0.000 2.543 138 A HA 0.469 4.789 4.320 -0.000 0.000 0.258 138 A C 1.073 178.658 177.584 0.002 0.000 1.391 138 A CA 0.587 52.625 52.037 0.002 0.000 1.066 138 A CB -1.678 17.323 19.000 0.002 0.000 0.972 138 A HN 2.047 nan 8.150 nan 0.000 0.560 139 G N -1.349 107.452 108.800 0.002 0.000 3.129 139 G HA2 0.428 4.388 3.960 -0.000 0.000 0.385 139 G HA3 0.428 4.388 3.960 -0.000 0.000 0.385 139 G C 0.167 175.069 174.900 0.002 0.000 1.046 139 G CA -0.103 44.998 45.100 0.002 0.000 0.933 139 G HN 2.064 nan 8.290 nan 0.000 0.424 140 G N 0.788 109.590 108.800 0.002 0.000 2.466 140 G HA2 0.749 4.709 3.960 -0.000 0.000 0.291 140 G HA3 0.749 4.709 3.960 -0.000 0.000 0.291 140 G C -1.442 173.460 174.900 0.003 0.000 1.460 140 G CA -0.100 45.002 45.100 0.003 0.000 0.791 140 G HN 0.672 nan 8.290 nan 0.000 0.505 141 K N -0.343 120.059 120.400 0.003 0.000 2.435 141 K HA 0.749 5.069 4.320 -0.000 0.000 0.251 141 K C -1.627 174.976 176.600 0.004 0.000 0.954 141 K CA -0.838 55.451 56.287 0.004 0.000 0.820 141 K CB 2.316 34.817 32.500 0.003 0.000 1.292 141 K HN 0.317 nan 8.250 nan 0.000 0.436 142 I N 2.929 123.502 120.570 0.005 0.000 2.465 142 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 142 I C 1.135 177.255 176.117 0.006 0.000 1.014 142 I CA -0.345 60.959 61.300 0.007 0.000 1.093 142 I CB 1.928 39.933 38.000 0.008 0.000 1.267 142 I HN 0.583 nan 8.210 nan 0.000 0.431 143 E N 4.641 124.845 120.200 0.007 0.000 2.526 143 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 143 E C 0.414 177.018 176.600 0.007 0.000 1.091 143 E CA 0.295 56.698 56.400 0.006 0.000 0.880 143 E CB -0.071 29.632 29.700 0.005 0.000 0.873 143 E HN 0.632 nan 8.360 nan 0.000 0.527 144 E N 0.000 120.205 120.200 0.009 0.000 2.725 144 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 144 E CA 0.000 56.406 56.400 0.010 0.000 0.976 144 E CB 0.000 29.707 29.700 0.011 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440