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 3jyv_1_M DATA FIRST_RESID 16 DATA SEQUENCE RLLNTNVDGN IKIVYALTTI KGVGRRYSNL VCKKADVDLH KRAGELTQEE DATA SEQUENCE LERIVQIMQN PTHYKIPAWF LNRQNDITDG KDYHTLANNV ESKLRDDLER DATA SEQUENCE LKKIRAHRGI RHFWGLRVRG QHTKTTGRRR 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 16 R HA 0.000 nan 4.340 nan 0.000 0.208 16 R C 0.000 176.308 176.300 0.013 0.000 0.893 16 R CA 0.000 56.106 56.100 0.011 0.000 0.921 16 R CB 0.000 30.305 30.300 0.009 0.000 0.687 17 L N 1.835 123.068 121.223 0.016 0.000 2.614 17 L HA 0.334 4.674 4.340 0.000 0.000 0.185 17 L C 0.621 177.504 176.870 0.022 0.000 1.098 17 L CA 0.866 55.718 54.840 0.020 0.000 0.852 17 L CB -0.173 41.901 42.059 0.025 0.000 1.213 17 L HN 0.320 nan 8.230 nan 0.000 0.491 18 L N -0.030 121.206 121.223 0.022 0.000 2.469 18 L HA 0.265 4.605 4.340 0.000 0.000 0.253 18 L C 0.045 176.924 176.870 0.015 0.000 1.143 18 L CA -0.174 54.680 54.840 0.023 0.000 0.804 18 L CB -0.266 41.808 42.059 0.025 0.000 1.214 18 L HN 0.214 nan 8.230 nan 0.000 0.476 19 N N 0.311 119.017 118.700 0.010 0.000 2.488 19 N HA 0.086 4.826 4.740 0.000 0.000 0.274 19 N C 1.009 176.521 175.510 0.004 0.000 1.111 19 N CA 0.395 53.448 53.050 0.004 0.000 0.974 19 N CB 1.333 39.819 38.487 -0.002 0.000 1.089 19 N HN 0.707 nan 8.380 nan 0.000 0.465 20 T N 1.478 116.034 114.554 0.003 0.000 12.481 20 T HA -0.236 4.114 4.350 0.000 0.000 0.418 20 T C 0.439 175.143 174.700 0.006 0.000 1.450 20 T CA 1.472 63.574 62.100 0.003 0.000 2.393 20 T CB -1.009 67.859 68.868 0.001 0.000 2.837 20 T HN 0.685 nan 8.240 nan 0.000 0.792 21 N N 0.600 119.305 118.700 0.009 0.000 2.408 21 N HA 0.578 5.318 4.740 0.000 0.000 0.260 21 N C -0.546 174.972 175.510 0.014 0.000 1.242 21 N CA 0.242 53.299 53.050 0.012 0.000 0.959 21 N CB 1.667 40.163 38.487 0.016 0.000 1.201 21 N HN 0.454 nan 8.380 nan 0.000 0.511 22 V N 0.483 120.406 119.914 0.015 0.000 2.817 22 V HA 0.241 4.361 4.120 0.000 0.000 0.303 22 V C -1.468 174.636 176.094 0.017 0.000 1.151 22 V CA -0.810 61.499 62.300 0.015 0.000 0.929 22 V CB 1.916 33.746 31.823 0.012 0.000 1.030 22 V HN 0.804 nan 8.190 nan 0.000 0.427 23 D N 4.296 124.708 120.400 0.019 0.000 2.387 23 D HA 0.818 5.458 4.640 0.000 0.000 0.255 23 D C 0.010 176.319 176.300 0.016 0.000 1.081 23 D CA -0.035 53.978 54.000 0.021 0.000 0.994 23 D CB 2.429 43.245 40.800 0.026 0.000 1.127 23 D HN 1.249 nan 8.370 nan 0.000 0.513 24 G N -0.827 107.982 108.800 0.014 0.000 2.340 24 G HA2 0.306 4.266 3.960 0.000 0.000 0.298 24 G HA3 0.306 4.266 3.960 0.000 0.000 0.298 24 G C -0.333 174.568 174.900 0.003 0.000 1.498 24 G CA -0.050 45.054 45.100 0.008 0.000 0.847 24 G HN 0.599 nan 8.290 nan 0.000 0.594 25 N N -1.711 116.987 118.700 -0.004 0.000 1.823 25 N HA -0.248 4.492 4.740 0.000 0.000 0.214 25 N C 0.933 176.425 175.510 -0.030 0.000 0.706 25 N CA 2.025 55.066 53.050 -0.015 0.000 4.239 25 N CB -1.311 37.167 38.487 -0.016 0.000 0.705 25 N HN 0.765 nan 8.380 nan 0.000 0.239 26 I N 1.641 122.193 120.570 -0.030 0.000 3.021 26 I HA 0.152 4.322 4.170 0.000 0.000 0.303 26 I C 0.743 176.836 176.117 -0.040 0.000 1.044 26 I CA -0.597 60.669 61.300 -0.057 0.000 1.266 26 I CB 0.417 38.390 38.000 -0.046 0.000 1.447 26 I HN 0.088 nan 8.210 nan 0.000 0.593 27 K N 1.464 121.822 120.400 -0.071 0.000 2.559 27 K HA -0.046 4.274 4.320 0.000 0.000 0.279 27 K C 0.994 177.634 176.600 0.067 0.000 0.967 27 K CA 0.230 56.504 56.287 -0.021 0.000 1.000 27 K CB 0.599 33.112 32.500 0.022 0.000 0.890 27 K HN 0.519 nan 8.250 nan 0.000 0.501 28 I N 3.357 123.954 120.570 0.046 0.000 2.361 28 I HA -0.248 3.922 4.170 0.000 0.000 0.251 28 I C 1.779 177.928 176.117 0.053 0.000 1.133 28 I CA 1.190 62.516 61.300 0.044 0.000 1.413 28 I CB 0.178 38.195 38.000 0.028 0.000 1.073 28 I HN 0.584 nan 8.210 nan 0.000 0.424 29 V N -1.616 118.335 119.914 0.062 0.000 2.453 29 V HA -0.261 3.860 4.120 0.000 0.000 0.247 29 V C 2.235 178.319 176.094 -0.018 0.000 1.048 29 V CA 1.351 63.651 62.300 -0.001 0.000 1.049 29 V CB -1.571 30.218 31.823 -0.056 0.000 0.672 29 V HN 0.356 nan 8.190 nan 0.000 0.457 30 Y N 1.466 121.750 120.300 -0.028 0.000 2.286 30 Y HA 0.290 4.840 4.550 0.000 0.000 0.293 30 Y C 2.824 178.716 175.900 -0.013 0.000 1.124 30 Y CA 1.437 59.524 58.100 -0.022 0.000 1.178 30 Y CB -0.629 37.813 38.460 -0.031 0.000 1.010 30 Y HN 0.296 nan 8.280 nan 0.000 0.536 31 A N -0.481 122.431 122.820 0.154 0.000 2.014 31 A HA -0.039 4.281 4.320 0.000 0.000 0.218 31 A C 1.951 179.571 177.584 0.060 0.000 1.163 31 A CA 1.060 53.149 52.037 0.086 0.000 0.652 31 A CB -0.788 18.245 19.000 0.056 0.000 0.808 31 A HN 0.473 nan 8.150 nan 0.000 0.449 32 L N -0.776 120.478 121.223 0.051 0.000 2.509 32 L HA -0.016 4.324 4.340 0.000 0.000 0.222 32 L C 2.159 179.053 176.870 0.040 0.000 1.123 32 L CA 0.823 55.688 54.840 0.041 0.000 0.856 32 L CB -0.299 41.780 42.059 0.034 0.000 0.985 32 L HN 0.261 nan 8.230 nan 0.000 0.456 33 T N -1.782 112.792 114.554 0.034 0.000 2.881 33 T HA -0.193 4.158 4.350 0.000 0.000 0.270 33 T C 1.839 176.561 174.700 0.036 0.000 1.068 33 T CA 1.711 63.827 62.100 0.027 0.000 1.131 33 T CB -0.150 68.718 68.868 0.000 0.000 0.871 33 T HN 0.201 nan 8.240 nan 0.000 0.479 34 T N 1.021 115.598 114.554 0.039 0.000 3.160 34 T HA 0.208 4.559 4.350 0.000 0.000 0.257 34 T C 0.392 175.109 174.700 0.029 0.000 1.147 34 T CA -0.018 62.102 62.100 0.034 0.000 1.064 34 T CB -0.683 68.206 68.868 0.034 0.000 0.949 34 T HN 0.301 nan 8.240 nan 0.000 0.526 35 I N 1.960 122.551 120.570 0.034 0.000 2.385 35 I HA 0.317 4.487 4.170 0.000 0.000 0.294 35 I C 0.313 176.448 176.117 0.031 0.000 0.988 35 I CA -0.738 60.582 61.300 0.033 0.000 1.265 35 I CB 1.393 39.420 38.000 0.045 0.000 1.388 35 I HN -0.140 nan 8.210 nan 0.000 0.480 36 K N 5.042 125.451 120.400 0.016 0.000 2.250 36 K HA 0.406 4.726 4.320 0.000 0.000 0.285 36 K C 0.603 177.203 176.600 -0.000 0.000 1.097 36 K CA 0.325 56.615 56.287 0.005 0.000 0.913 36 K CB 0.131 32.625 32.500 -0.009 0.000 1.179 36 K HN 0.981 nan 8.250 nan 0.000 0.462 37 G N 2.143 110.955 108.800 0.021 0.000 2.672 37 G HA2 -0.112 3.848 3.960 0.000 0.000 0.197 37 G HA3 -0.112 3.848 3.960 0.000 0.000 0.197 37 G C -0.734 174.268 174.900 0.170 0.000 0.995 37 G CA -0.201 44.937 45.100 0.063 0.000 0.754 37 G HN 0.439 nan 8.290 nan 0.000 0.505 38 V N 0.998 120.979 119.914 0.111 0.000 2.567 38 V HA 0.793 4.913 4.120 0.000 0.000 0.298 38 V C 0.675 176.835 176.094 0.110 0.000 1.047 38 V CA 0.048 62.417 62.300 0.115 0.000 0.880 38 V CB 1.068 32.948 31.823 0.095 0.000 1.009 38 V HN 0.733 nan 8.190 nan 0.000 0.429 39 G N 3.454 112.366 108.800 0.186 0.000 3.039 39 G HA2 0.453 4.413 3.960 0.000 0.000 0.159 39 G HA3 0.453 4.413 3.960 0.000 0.000 0.159 39 G C 0.478 175.418 174.900 0.068 0.000 1.284 39 G CA -0.434 44.771 45.100 0.174 0.000 0.996 39 G HN 0.513 nan 8.290 nan 0.000 0.592 40 R N -0.728 119.763 120.500 -0.015 0.000 2.048 40 R HA 0.132 4.472 4.340 0.000 0.000 0.224 40 R C 1.718 177.873 176.300 -0.241 0.000 1.163 40 R CA 0.293 56.300 56.100 -0.155 0.000 0.956 40 R CB -0.102 30.088 30.300 -0.184 0.000 0.849 40 R HN 0.127 nan 8.270 nan 0.000 0.435 41 R N 0.560 120.808 120.500 -0.421 0.000 2.547 41 R HA 0.091 4.431 4.340 0.000 0.000 0.258 41 R C 0.138 175.927 176.300 -0.852 0.000 1.115 41 R CA 0.400 56.150 56.100 -0.584 0.000 1.152 41 R CB 0.150 30.072 30.300 -0.629 0.000 1.221 41 R HN 0.464 nan 8.270 nan 0.000 0.539 42 Y N -1.932 118.309 120.300 -0.098 0.000 2.515 42 Y HA -0.014 4.536 4.550 0.000 0.000 0.267 42 Y C 2.072 177.916 175.900 -0.092 0.000 1.058 42 Y CA 0.065 58.107 58.100 -0.097 0.000 1.231 42 Y CB 0.612 39.033 38.460 -0.065 0.000 1.350 42 Y HN 0.051 nan 8.280 nan 0.000 0.554 43 S N 0.614 116.320 115.700 0.009 0.000 2.377 43 S HA -0.165 4.305 4.470 0.000 0.000 0.223 43 S C 1.747 176.327 174.600 -0.035 0.000 1.030 43 S CA 1.237 59.433 58.200 -0.007 0.000 0.970 43 S CB -0.669 62.520 63.200 -0.019 0.000 0.830 43 S HN 0.533 nan 8.310 nan 0.000 0.473 44 N N 3.039 121.696 118.700 -0.071 0.000 2.223 44 N HA -0.083 4.657 4.740 0.000 0.000 0.185 44 N C 1.706 177.174 175.510 -0.070 0.000 1.016 44 N CA 0.976 53.983 53.050 -0.073 0.000 0.863 44 N CB -0.956 37.471 38.487 -0.099 0.000 0.983 44 N HN 0.315 nan 8.380 nan 0.000 0.429 45 L N 0.481 121.654 121.223 -0.084 0.000 1.990 45 L HA -0.119 4.221 4.340 0.000 0.000 0.213 45 L C 2.254 179.100 176.870 -0.041 0.000 1.072 45 L CA 1.386 56.181 54.840 -0.074 0.000 0.755 45 L CB -0.937 41.087 42.059 -0.058 0.000 0.889 45 L HN 0.139 nan 8.230 nan 0.000 0.432 46 V N -1.894 117.996 119.914 -0.040 0.000 2.649 46 V HA -0.184 3.936 4.120 0.000 0.000 0.248 46 V C 2.661 178.746 176.094 -0.015 0.000 1.054 46 V CA 0.911 63.191 62.300 -0.033 0.000 1.073 46 V CB -0.510 31.286 31.823 -0.045 0.000 0.699 46 V HN 0.435 nan 8.190 nan 0.000 0.463 47 C N -0.006 119.285 119.300 -0.014 0.000 2.413 47 C HA -0.131 4.330 4.460 0.000 0.000 0.277 47 C C 2.710 177.700 174.990 -0.001 0.000 1.228 47 C CA 1.011 60.026 59.018 -0.004 0.000 1.731 47 C CB -0.753 26.984 27.740 -0.005 0.000 2.042 47 C HN 0.425 nan 8.230 nan 0.000 0.468 48 K N 0.797 121.195 120.400 -0.004 0.000 2.459 48 K HA 0.000 4.321 4.320 0.000 0.000 0.193 48 K C 1.838 178.441 176.600 0.006 0.000 1.030 48 K CA 0.702 56.990 56.287 0.002 0.000 1.026 48 K CB -0.129 32.371 32.500 0.001 0.000 0.809 48 K HN 0.288 nan 8.250 nan 0.000 0.504 49 K N 0.695 121.098 120.400 0.005 0.000 2.167 49 K HA 0.092 4.412 4.320 0.000 0.000 0.203 49 K C 1.619 178.224 176.600 0.008 0.000 1.052 49 K CA 1.093 57.386 56.287 0.009 0.000 0.956 49 K CB -0.129 32.379 32.500 0.014 0.000 0.735 49 K HN 0.054 nan 8.250 nan 0.000 0.451 50 A N 0.229 123.053 122.820 0.006 0.000 1.929 50 A HA -0.008 4.312 4.320 0.000 0.000 0.216 50 A C 0.021 177.610 177.584 0.008 0.000 1.176 50 A CA 1.347 53.389 52.037 0.008 0.000 0.628 50 A CB -0.274 18.730 19.000 0.008 0.000 0.816 50 A HN 0.513 nan 8.150 nan 0.000 0.444 51 D N -2.072 118.332 120.400 0.008 0.000 3.094 51 D HA -0.070 4.570 4.640 0.000 0.000 0.238 51 D C -0.525 175.781 176.300 0.011 0.000 1.017 51 D CA 0.690 54.695 54.000 0.008 0.000 0.908 51 D CB -1.512 39.292 40.800 0.007 0.000 0.981 51 D HN 1.001 nan 8.370 nan 0.000 0.423 52 V N -1.116 118.805 119.914 0.013 0.000 3.130 52 V HA 0.833 4.954 4.120 0.000 0.000 0.310 52 V C 0.231 176.338 176.094 0.021 0.000 1.158 52 V CA -0.473 61.837 62.300 0.018 0.000 1.029 52 V CB 2.030 33.865 31.823 0.019 0.000 1.057 52 V HN 0.283 nan 8.190 nan 0.000 0.436 53 D N 2.110 122.529 120.400 0.032 0.000 2.466 53 D HA 0.213 4.853 4.640 0.000 0.000 0.262 53 D C 0.934 177.263 176.300 0.049 0.000 1.177 53 D CA -0.450 53.575 54.000 0.041 0.000 1.035 53 D CB 1.735 42.566 40.800 0.053 0.000 1.105 53 D HN 0.622 nan 8.370 nan 0.000 0.551 54 L N -1.212 120.047 121.223 0.061 0.000 2.416 54 L HA 0.097 4.438 4.340 0.000 0.000 0.216 54 L C 1.880 178.798 176.870 0.079 0.000 1.098 54 L CA 1.249 56.123 54.840 0.057 0.000 0.840 54 L CB -2.300 39.783 42.059 0.041 0.000 0.981 54 L HN 0.572 nan 8.230 nan 0.000 0.462 55 H N 1.356 120.444 119.070 0.029 0.000 2.436 55 H HA 0.075 4.631 4.556 0.000 0.000 0.294 55 H C 0.814 176.156 175.328 0.023 0.000 1.048 55 H CA 0.595 56.660 56.048 0.029 0.000 1.353 55 H CB 0.309 30.082 29.762 0.017 0.000 1.414 55 H HN 0.227 nan 8.280 nan 0.000 0.536 56 K N 2.265 122.742 120.400 0.128 0.000 2.491 56 K HA -0.069 4.251 4.320 0.000 0.000 0.279 56 K C -0.175 176.433 176.600 0.014 0.000 1.026 56 K CA -0.170 56.162 56.287 0.076 0.000 1.070 56 K CB 0.265 32.804 32.500 0.064 0.000 0.887 56 K HN 0.312 nan 8.250 nan 0.000 0.481 57 R N 3.492 123.991 120.500 -0.002 0.000 2.532 57 R HA 0.390 4.730 4.340 0.000 0.000 0.272 57 R C 0.241 176.543 176.300 0.003 0.000 1.032 57 R CA 0.103 56.193 56.100 -0.017 0.000 1.089 57 R CB 0.597 30.873 30.300 -0.039 0.000 1.098 57 R HN 0.565 nan 8.270 nan 0.000 0.526 58 A N 1.142 123.964 122.820 0.004 0.000 2.167 58 A HA 0.077 4.398 4.320 0.000 0.000 0.214 58 A C 1.663 179.252 177.584 0.008 0.000 1.151 58 A CA 1.053 53.096 52.037 0.011 0.000 0.735 58 A CB -0.470 18.539 19.000 0.015 0.000 0.802 58 A HN 0.876 nan 8.150 nan 0.000 0.467 59 G N -1.229 107.573 108.800 0.003 0.000 3.042 59 G HA2 0.196 4.156 3.960 0.000 0.000 0.212 59 G HA3 0.196 4.156 3.960 0.000 0.000 0.212 59 G C 0.959 175.861 174.900 0.005 0.000 1.166 59 G CA 0.635 45.737 45.100 0.003 0.000 0.767 59 G HN 0.458 nan 8.290 nan 0.000 0.546 60 E N -0.192 120.012 120.200 0.008 0.000 2.498 60 E HA 0.250 4.600 4.350 0.000 0.000 0.203 60 E C 0.797 177.405 176.600 0.014 0.000 1.013 60 E CA -0.350 56.058 56.400 0.012 0.000 0.927 60 E CB -0.018 29.693 29.700 0.019 0.000 1.012 60 E HN 0.251 nan 8.360 nan 0.000 0.482 61 L N 1.379 122.610 121.223 0.013 0.000 2.416 61 L HA 0.179 4.519 4.340 0.000 0.000 0.272 61 L C 0.475 177.352 176.870 0.011 0.000 1.161 61 L CA -0.086 54.762 54.840 0.013 0.000 0.845 61 L CB 0.993 43.060 42.059 0.013 0.000 1.119 61 L HN -0.012 nan 8.230 nan 0.000 0.464 62 T N 1.416 115.976 114.554 0.011 0.000 2.849 62 T HA 0.051 4.401 4.350 0.000 0.000 0.284 62 T C 1.032 175.737 174.700 0.009 0.000 1.004 62 T CA -0.737 61.369 62.100 0.009 0.000 1.021 62 T CB 1.256 70.129 68.868 0.009 0.000 1.013 62 T HN 0.516 nan 8.240 nan 0.000 0.527 63 Q N 0.958 120.763 119.800 0.007 0.000 2.135 63 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 63 Q C 2.154 178.159 176.000 0.007 0.000 0.981 63 Q CA 1.721 57.529 55.803 0.007 0.000 0.856 63 Q CB -0.189 28.552 28.738 0.006 0.000 0.902 63 Q HN 0.736 nan 8.270 nan 0.000 0.425 64 E N 0.662 120.866 120.200 0.007 0.000 2.051 64 E HA -0.187 4.163 4.350 0.000 0.000 0.192 64 E C 1.937 178.542 176.600 0.008 0.000 0.991 64 E CA 1.034 57.438 56.400 0.007 0.000 0.799 64 E CB -0.043 29.661 29.700 0.007 0.000 0.748 64 E HN 0.483 nan 8.360 nan 0.000 0.449 65 E N 0.579 120.784 120.200 0.009 0.000 2.150 65 E HA -0.132 4.218 4.350 0.000 0.000 0.193 65 E C 2.099 178.706 176.600 0.011 0.000 0.985 65 E CA 0.350 56.757 56.400 0.011 0.000 0.814 65 E CB 0.032 29.739 29.700 0.012 0.000 0.752 65 E HN 0.140 nan 8.360 nan 0.000 0.466 66 L N 1.439 122.669 121.223 0.011 0.000 2.093 66 L HA -0.138 4.203 4.340 0.000 0.000 0.208 66 L C 1.833 178.710 176.870 0.011 0.000 1.085 66 L CA 1.789 56.636 54.840 0.011 0.000 0.755 66 L CB -0.440 41.625 42.059 0.010 0.000 0.904 66 L HN 0.141 nan 8.230 nan 0.000 0.435 67 E N -0.679 119.527 120.200 0.009 0.000 2.072 67 E HA -0.177 4.173 4.350 0.000 0.000 0.190 67 E C 2.165 178.771 176.600 0.009 0.000 0.982 67 E CA 0.786 57.191 56.400 0.008 0.000 0.803 67 E CB 0.049 29.753 29.700 0.007 0.000 0.755 67 E HN 0.456 nan 8.360 nan 0.000 0.453 68 R N 0.228 120.733 120.500 0.009 0.000 2.115 68 R HA -0.088 4.252 4.340 0.000 0.000 0.230 68 R C 2.341 178.647 176.300 0.010 0.000 1.111 68 R CA 0.716 56.822 56.100 0.009 0.000 0.976 68 R CB -0.222 30.083 30.300 0.009 0.000 0.870 68 R HN 0.146 nan 8.270 nan 0.000 0.445 69 I N 0.143 120.719 120.570 0.011 0.000 2.286 69 I HA -0.164 4.006 4.170 0.000 0.000 0.245 69 I C 2.005 178.131 176.117 0.015 0.000 1.104 69 I CA 1.079 62.387 61.300 0.012 0.000 1.397 69 I CB -0.056 37.952 38.000 0.013 0.000 1.072 69 I HN -0.106 nan 8.210 nan 0.000 0.417 70 V N 0.113 120.037 119.914 0.017 0.000 2.667 70 V HA -0.237 3.883 4.120 0.000 0.000 0.252 70 V C 2.274 178.379 176.094 0.019 0.000 1.065 70 V CA 1.720 64.032 62.300 0.020 0.000 1.083 70 V CB -0.342 31.491 31.823 0.017 0.000 0.692 70 V HN 0.551 nan 8.190 nan 0.000 0.468 71 Q N -0.480 119.328 119.800 0.014 0.000 2.084 71 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 71 Q C 2.139 178.148 176.000 0.014 0.000 0.978 71 Q CA 1.880 57.690 55.803 0.010 0.000 0.844 71 Q CB -0.097 28.646 28.738 0.009 0.000 0.898 71 Q HN 0.532 nan 8.270 nan 0.000 0.426 72 I N 0.014 120.594 120.570 0.017 0.000 2.333 72 I HA -0.188 3.982 4.170 0.000 0.000 0.246 72 I C 2.246 178.374 176.117 0.020 0.000 1.106 72 I CA 1.194 62.505 61.300 0.018 0.000 1.411 72 I CB -0.823 37.183 38.000 0.011 0.000 1.082 72 I HN 0.342 nan 8.210 nan 0.000 0.420 73 M N 0.235 119.852 119.600 0.029 0.000 2.229 73 M HA -0.200 4.280 4.480 0.000 0.000 0.264 73 M C 2.188 178.585 176.300 0.161 0.000 1.063 73 M CA 1.658 56.997 55.300 0.064 0.000 1.114 73 M CB 0.036 32.672 32.600 0.060 0.000 1.387 73 M HN 0.210 nan 8.290 nan 0.000 0.420 74 Q N -0.287 119.570 119.800 0.096 0.000 2.250 74 Q HA 0.049 4.389 4.340 0.000 0.000 0.200 74 Q C 0.434 176.474 176.000 0.066 0.000 0.941 74 Q CA 0.331 56.183 55.803 0.081 0.000 0.872 74 Q CB 0.250 29.007 28.738 0.032 0.000 0.965 74 Q HN 0.556 nan 8.270 nan 0.000 0.480 75 N N 0.844 119.563 118.700 0.032 0.000 2.620 75 N HA 0.298 5.039 4.740 0.000 0.000 0.307 75 N C -2.457 173.107 175.510 0.090 0.000 1.316 75 N CA -1.258 51.773 53.050 -0.031 0.000 0.931 75 N CB -0.273 38.164 38.487 -0.084 0.000 1.116 75 N HN -0.072 nan 8.380 nan 0.000 0.573 76 P HA 0.138 nan 4.420 nan 0.000 0.277 76 P C -0.456 176.778 177.300 -0.109 0.000 1.240 76 P CA -0.019 63.165 63.100 0.139 0.000 0.798 76 P CB 0.561 32.441 31.700 0.299 0.000 0.979 77 T N -1.050 113.368 114.554 -0.227 0.000 2.948 77 T HA 0.588 4.939 4.350 0.000 0.000 0.285 77 T C -0.216 174.166 174.700 -0.530 0.000 1.019 77 T CA -0.519 61.410 62.100 -0.285 0.000 1.013 77 T CB 1.010 69.704 68.868 -0.290 0.000 1.117 77 T HN 0.466 nan 8.240 nan 0.000 0.533 78 H N -1.327 117.703 119.070 -0.067 0.000 2.948 78 H HA 0.396 4.952 4.556 0.000 0.000 0.315 78 H C -1.161 174.204 175.328 0.062 0.000 1.360 78 H CA -0.451 55.554 56.048 -0.072 0.000 1.125 78 H CB 1.589 31.236 29.762 -0.192 0.000 1.844 78 H HN 0.670 nan 8.280 nan 0.000 0.529 79 Y N 1.168 121.508 120.300 0.067 0.000 2.473 79 Y HA 0.274 4.824 4.550 0.000 0.000 0.094 79 Y C -0.172 175.729 175.900 0.001 0.000 0.933 79 Y CA -0.084 58.034 58.100 0.029 0.000 1.798 79 Y CB 0.339 38.817 38.460 0.030 0.000 1.118 79 Y HN 0.396 nan 8.280 nan 0.000 0.223 80 K N 2.562 122.797 120.400 -0.274 0.000 2.291 80 K HA 0.370 4.690 4.320 0.000 0.000 0.242 80 K C -1.526 174.982 176.600 -0.153 0.000 1.098 80 K CA -0.119 55.947 56.287 -0.368 0.000 1.036 80 K CB -0.646 31.478 32.500 -0.627 0.000 1.655 80 K HN 0.305 nan 8.250 nan 0.000 0.432 81 I N 5.374 125.882 120.570 -0.104 0.000 2.555 81 I HA 0.224 4.395 4.170 0.000 0.000 0.275 81 I C -1.980 174.113 176.117 -0.041 0.000 1.082 81 I CA -2.012 59.263 61.300 -0.041 0.000 1.167 81 I CB 0.698 38.679 38.000 -0.031 0.000 1.312 81 I HN 0.347 nan 8.210 nan 0.000 0.493 82 P HA 0.201 nan 4.420 nan 0.000 0.235 82 P C 0.333 177.689 177.300 0.092 0.000 1.177 82 P CA 0.460 63.571 63.100 0.017 0.000 0.785 82 P CB 0.765 32.465 31.700 0.000 0.000 0.885 83 A N -0.130 122.770 122.820 0.132 0.000 2.330 83 A HA 0.645 4.965 4.320 0.000 0.000 0.313 83 A C -1.944 175.837 177.584 0.328 0.000 1.124 83 A CA -0.338 51.810 52.037 0.185 0.000 0.774 83 A CB 0.651 19.701 19.000 0.083 0.000 1.198 83 A HN 0.124 nan 8.150 nan 0.000 0.465 84 W N 4.345 125.753 121.300 0.180 0.000 3.261 84 W HA 0.619 5.279 4.660 0.000 0.000 0.321 84 W C -2.437 174.319 176.519 0.395 0.000 1.076 84 W CA -1.049 56.431 57.345 0.224 0.000 1.261 84 W CB 0.848 30.427 29.460 0.198 0.000 1.166 84 W HN 0.496 nan 8.180 nan 0.000 0.395 85 F N 4.001 123.835 119.950 -0.193 0.000 2.461 85 F HA 0.689 5.216 4.527 0.000 0.000 0.337 85 F C 0.190 175.632 175.800 -0.597 0.000 1.079 85 F CA -1.701 56.099 58.000 -0.334 0.000 1.032 85 F CB 1.106 40.006 39.000 -0.167 0.000 1.327 85 F HN 0.039 nan 8.300 nan 0.000 0.491 86 L N 2.254 123.286 121.223 -0.319 0.000 2.488 86 L HA 0.292 4.632 4.340 0.000 0.000 0.250 86 L C -0.632 176.115 176.870 -0.204 0.000 1.280 86 L CA -0.379 54.235 54.840 -0.378 0.000 0.929 86 L CB 0.489 42.260 42.059 -0.480 0.000 1.200 86 L HN 0.465 nan 8.230 nan 0.000 0.495 87 N N 1.086 119.727 118.700 -0.099 0.000 2.476 87 N HA 0.577 5.317 4.740 0.000 0.000 0.275 87 N C -0.277 175.177 175.510 -0.093 0.000 1.190 87 N CA -0.190 52.825 53.050 -0.059 0.000 0.977 87 N CB 1.030 39.520 38.487 0.006 0.000 1.200 87 N HN 0.249 nan 8.380 nan 0.000 0.515 88 R N -0.161 120.294 120.500 -0.073 0.000 3.018 88 R HA 0.302 4.642 4.340 0.000 0.000 0.243 88 R C 0.700 176.972 176.300 -0.047 0.000 1.315 88 R CA -0.579 55.475 56.100 -0.077 0.000 1.039 88 R CB 0.032 30.281 30.300 -0.085 0.000 1.315 88 R HN 0.617 nan 8.270 nan 0.000 0.492 89 Q N 0.538 120.313 119.800 -0.041 0.000 2.124 89 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 89 Q C -0.212 175.776 176.000 -0.019 0.000 0.977 89 Q CA 2.086 57.873 55.803 -0.027 0.000 0.850 89 Q CB 0.139 28.862 28.738 -0.025 0.000 0.901 89 Q HN 0.585 nan 8.270 nan 0.000 0.429 90 N N -0.868 117.820 118.700 -0.020 0.000 2.849 90 N HA -0.195 4.545 4.740 0.000 0.000 0.200 90 N C -0.585 174.919 175.510 -0.011 0.000 1.129 90 N CA 1.218 54.260 53.050 -0.014 0.000 1.320 90 N CB -1.353 37.129 38.487 -0.009 0.000 0.945 90 N HN 0.331 nan 8.380 nan 0.000 0.554 91 D N 2.200 122.594 120.400 -0.010 0.000 2.345 91 D HA 0.212 4.852 4.640 0.000 0.000 0.247 91 D C 1.053 177.346 176.300 -0.010 0.000 1.108 91 D CA -0.245 53.751 54.000 -0.008 0.000 0.894 91 D CB 0.474 41.271 40.800 -0.005 0.000 1.203 91 D HN 0.299 nan 8.370 nan 0.000 0.430 92 I N 1.916 122.481 120.570 -0.008 0.000 3.555 92 I HA 0.147 4.317 4.170 0.000 0.000 0.343 92 I C 0.860 176.972 176.117 -0.008 0.000 1.426 92 I CA -0.427 60.868 61.300 -0.009 0.000 1.157 92 I CB -1.146 36.850 38.000 -0.007 0.000 1.526 92 I HN 0.214 nan 8.210 nan 0.000 0.461 93 T N 0.257 114.805 114.554 -0.010 0.000 3.139 93 T HA 0.079 4.430 4.350 0.000 0.000 0.226 93 T C 0.671 175.365 174.700 -0.010 0.000 1.010 93 T CA 0.883 62.977 62.100 -0.010 0.000 1.487 93 T CB -0.175 68.686 68.868 -0.011 0.000 1.204 93 T HN 0.568 nan 8.240 nan 0.000 0.437 94 D N 0.158 120.550 120.400 -0.013 0.000 2.712 94 D HA 0.564 5.204 4.640 0.000 0.000 0.252 94 D C -0.357 175.933 176.300 -0.018 0.000 1.123 94 D CA -0.868 53.125 54.000 -0.012 0.000 1.109 94 D CB 1.057 41.851 40.800 -0.010 0.000 1.313 94 D HN 0.806 nan 8.370 nan 0.000 0.629 95 G N -0.180 108.610 108.800 -0.017 0.000 2.880 95 G HA2 0.240 4.200 3.960 0.000 0.000 0.303 95 G HA3 0.240 4.200 3.960 0.000 0.000 0.303 95 G C 0.096 174.980 174.900 -0.026 0.000 2.853 95 G CA -0.554 44.525 45.100 -0.035 0.000 0.748 95 G HN 0.220 nan 8.290 nan 0.000 0.349 96 K N 0.789 121.172 120.400 -0.028 0.000 2.103 96 K HA 0.167 4.487 4.320 0.000 0.000 0.215 96 K C 0.777 177.340 176.600 -0.061 0.000 1.027 96 K CA 0.870 57.163 56.287 0.009 0.000 0.953 96 K CB -0.115 32.386 32.500 0.001 0.000 0.904 96 K HN 0.507 nan 8.250 nan 0.000 0.454 97 D N -0.724 119.629 120.400 -0.078 0.000 2.800 97 D HA -0.206 4.434 4.640 0.000 0.000 0.232 97 D C 0.231 176.382 176.300 -0.250 0.000 1.137 97 D CA 0.971 54.881 54.000 -0.149 0.000 0.718 97 D CB -1.429 39.253 40.800 -0.196 0.000 1.084 97 D HN 0.259 nan 8.370 nan 0.000 0.432 98 Y N -0.603 119.743 120.300 0.077 0.000 3.057 98 Y HA 0.272 4.822 4.550 0.000 0.000 0.148 98 Y C 1.189 177.180 175.900 0.152 0.000 0.877 98 Y CA -0.024 58.156 58.100 0.132 0.000 1.833 98 Y CB 0.231 38.760 38.460 0.116 0.000 1.278 98 Y HN 0.139 nan 8.280 nan 0.000 0.357 99 H N -0.599 118.607 119.070 0.227 0.000 2.797 99 H HA 0.517 5.073 4.556 0.000 0.000 0.372 99 H C -1.511 173.865 175.328 0.080 0.000 1.168 99 H CA -0.589 55.515 56.048 0.094 0.000 1.163 99 H CB 2.257 32.048 29.762 0.048 0.000 1.778 99 H HN 0.232 nan 8.280 nan 0.000 0.551 100 T N 4.988 119.071 114.554 -0.786 0.000 2.930 100 T HA 0.309 4.659 4.350 0.000 0.000 0.313 100 T C 0.101 174.478 174.700 -0.538 0.000 1.019 100 T CA -0.557 61.281 62.100 -0.436 0.000 1.004 100 T CB 0.539 69.272 68.868 -0.225 0.000 0.987 100 T HN 0.319 nan 8.240 nan 0.000 0.456 101 L N 1.401 122.438 121.223 -0.310 0.000 2.544 101 L HA 0.602 4.943 4.340 0.000 0.000 0.256 101 L C 2.184 178.998 176.870 -0.094 0.000 1.097 101 L CA -0.996 53.744 54.840 -0.167 0.000 0.812 101 L CB 0.113 42.136 42.059 -0.060 0.000 1.440 101 L HN 0.677 nan 8.230 nan 0.000 0.496 102 A N 0.616 123.408 122.820 -0.046 0.000 1.883 102 A HA -0.323 3.997 4.320 0.000 0.000 0.222 102 A C 1.711 179.275 177.584 -0.033 0.000 1.339 102 A CA 2.975 54.994 52.037 -0.030 0.000 0.692 102 A CB -1.372 17.621 19.000 -0.012 0.000 0.845 102 A HN 0.921 nan 8.150 nan 0.000 0.467 103 N N -0.438 118.246 118.700 -0.028 0.000 2.515 103 N HA 0.000 4.741 4.740 0.000 0.000 0.185 103 N C 1.133 176.626 175.510 -0.029 0.000 1.109 103 N CA 0.689 53.725 53.050 -0.024 0.000 0.903 103 N CB 0.022 38.500 38.487 -0.016 0.000 0.969 103 N HN 0.589 nan 8.380 nan 0.000 0.450 104 N N -0.248 118.427 118.700 -0.041 0.000 2.454 104 N HA -0.005 4.735 4.740 0.000 0.000 0.177 104 N C 1.415 176.893 175.510 -0.053 0.000 1.049 104 N CA 0.376 53.399 53.050 -0.044 0.000 0.887 104 N CB 0.283 38.738 38.487 -0.052 0.000 1.095 104 N HN 0.040 nan 8.380 nan 0.000 0.446 105 V N 2.715 122.590 119.914 -0.065 0.000 2.951 105 V HA -0.076 4.044 4.120 0.000 0.000 0.255 105 V C 2.122 178.185 176.094 -0.051 0.000 1.088 105 V CA 1.312 63.573 62.300 -0.066 0.000 1.109 105 V CB -0.268 31.506 31.823 -0.081 0.000 0.724 105 V HN 0.327 nan 8.190 nan 0.000 0.471 106 E N 0.152 120.326 120.200 -0.043 0.000 2.371 106 E HA -0.091 4.259 4.350 0.000 0.000 0.194 106 E C 1.945 178.523 176.600 -0.036 0.000 1.012 106 E CA 1.165 57.542 56.400 -0.037 0.000 0.860 106 E CB -0.217 29.466 29.700 -0.029 0.000 0.811 106 E HN 0.696 nan 8.360 nan 0.000 0.502 107 S N 1.409 117.088 115.700 -0.035 0.000 2.339 107 S HA -0.068 4.402 4.470 0.000 0.000 0.213 107 S C 2.092 176.671 174.600 -0.036 0.000 1.033 107 S CA 0.701 58.881 58.200 -0.032 0.000 0.950 107 S CB -0.326 62.859 63.200 -0.026 0.000 0.893 107 S HN 0.178 nan 8.310 nan 0.000 0.492 108 K N 0.667 121.045 120.400 -0.037 0.000 2.009 108 K HA -0.035 4.285 4.320 0.000 0.000 0.210 108 K C 1.967 178.540 176.600 -0.044 0.000 1.049 108 K CA 1.423 57.687 56.287 -0.037 0.000 0.929 108 K CB -0.425 32.053 32.500 -0.037 0.000 0.714 108 K HN 0.240 nan 8.250 nan 0.000 0.440 109 L N 1.187 122.380 121.223 -0.050 0.000 2.265 109 L HA -0.072 4.268 4.340 0.000 0.000 0.215 109 L C 2.469 179.295 176.870 -0.074 0.000 1.117 109 L CA 1.360 56.164 54.840 -0.059 0.000 0.782 109 L CB -0.563 41.461 42.059 -0.059 0.000 0.914 109 L HN 0.225 nan 8.230 nan 0.000 0.441 110 R N 0.386 120.847 120.500 -0.065 0.000 2.052 110 R HA -0.141 4.199 4.340 0.000 0.000 0.226 110 R C 1.801 178.057 176.300 -0.074 0.000 1.145 110 R CA 1.827 57.884 56.100 -0.071 0.000 0.952 110 R CB -0.143 30.125 30.300 -0.054 0.000 0.847 110 R HN 0.553 nan 8.270 nan 0.000 0.431 111 D N -0.455 119.912 120.400 -0.055 0.000 2.323 111 D HA -0.097 4.543 4.640 0.000 0.000 0.209 111 D C 1.109 177.382 176.300 -0.044 0.000 0.973 111 D CA 0.500 54.472 54.000 -0.047 0.000 0.874 111 D CB -0.109 40.672 40.800 -0.033 0.000 0.930 111 D HN 0.152 nan 8.370 nan 0.000 0.521 112 D N 0.831 121.204 120.400 -0.046 0.000 2.104 112 D HA -0.129 4.511 4.640 0.000 0.000 0.194 112 D C 2.144 178.421 176.300 -0.039 0.000 0.994 112 D CA 0.838 54.817 54.000 -0.034 0.000 0.830 112 D CB -0.270 40.511 40.800 -0.032 0.000 0.959 112 D HN 0.302 nan 8.370 nan 0.000 0.452 113 L N 0.787 121.951 121.223 -0.098 0.000 2.191 113 L HA -0.150 4.190 4.340 0.000 0.000 0.212 113 L C 2.213 179.024 176.870 -0.098 0.000 1.103 113 L CA 1.076 55.811 54.840 -0.174 0.000 0.769 113 L CB -0.298 41.559 42.059 -0.336 0.000 0.908 113 L HN 0.045 nan 8.230 nan 0.000 0.438 114 E N -0.439 119.712 120.200 -0.082 0.000 2.230 114 E HA -0.082 4.268 4.350 0.000 0.000 0.192 114 E C 2.276 178.857 176.600 -0.031 0.000 0.987 114 E CA 0.261 56.619 56.400 -0.071 0.000 0.841 114 E CB 0.132 29.795 29.700 -0.061 0.000 0.783 114 E HN 0.462 nan 8.360 nan 0.000 0.481 115 R N 1.035 121.527 120.500 -0.013 0.000 2.066 115 R HA -0.048 4.292 4.340 0.000 0.000 0.232 115 R C 2.352 178.664 176.300 0.020 0.000 1.131 115 R CA 1.024 57.126 56.100 0.003 0.000 0.955 115 R CB -0.306 29.997 30.300 0.004 0.000 0.851 115 R HN 0.199 nan 8.270 nan 0.000 0.432 116 L N -0.133 121.112 121.223 0.036 0.000 2.599 116 L HA 0.135 4.476 4.340 0.000 0.000 0.230 116 L C 1.774 178.679 176.870 0.059 0.000 1.141 116 L CA 1.242 56.114 54.840 0.053 0.000 0.877 116 L CB -0.649 41.449 42.059 0.064 0.000 1.009 116 L HN 0.107 nan 8.230 nan 0.000 0.447 117 K N 1.492 121.914 120.400 0.037 0.000 2.243 117 K HA -0.100 4.220 4.320 0.000 0.000 0.201 117 K C 2.123 178.758 176.600 0.059 0.000 1.051 117 K CA 0.432 56.706 56.287 -0.022 0.000 0.970 117 K CB 0.263 32.631 32.500 -0.221 0.000 0.755 117 K HN 0.256 nan 8.250 nan 0.000 0.465 118 K N 1.213 121.644 120.400 0.051 0.000 2.097 118 K HA -0.062 4.258 4.320 0.000 0.000 0.205 118 K C 1.093 177.743 176.600 0.084 0.000 1.050 118 K CA 0.897 57.228 56.287 0.075 0.000 0.938 118 K CB -0.139 32.386 32.500 0.041 0.000 0.718 118 K HN 0.279 nan 8.250 nan 0.000 0.442 119 I N -0.852 119.759 120.570 0.068 0.000 3.062 119 I HA 0.221 4.392 4.170 0.000 0.000 0.318 119 I C -0.355 175.805 176.117 0.072 0.000 1.026 119 I CA -1.230 60.104 61.300 0.056 0.000 1.096 119 I CB 1.163 39.186 38.000 0.039 0.000 1.348 119 I HN -0.072 nan 8.210 nan 0.000 0.543 120 R N 2.331 122.859 120.500 0.046 0.000 2.593 120 R HA 0.656 4.996 4.340 0.000 0.000 0.282 120 R C -0.527 175.794 176.300 0.034 0.000 1.300 120 R CA -0.437 55.685 56.100 0.037 0.000 1.221 120 R CB 0.013 30.311 30.300 -0.002 0.000 1.157 120 R HN 0.724 nan 8.270 nan 0.000 0.555 121 A N 1.462 124.311 122.820 0.049 0.000 2.302 121 A HA 0.141 4.461 4.320 0.000 0.000 0.285 121 A C 0.378 178.009 177.584 0.079 0.000 1.105 121 A CA -0.652 51.418 52.037 0.055 0.000 0.816 121 A CB 0.461 19.486 19.000 0.043 0.000 1.067 121 A HN 0.905 nan 8.150 nan 0.000 0.489 122 H N 0.625 119.694 119.070 -0.003 0.000 2.436 122 H HA -0.076 4.480 4.556 0.000 0.000 0.294 122 H C 2.181 177.479 175.328 -0.050 0.000 1.048 122 H CA 1.289 57.340 56.048 0.005 0.000 1.353 122 H CB 0.180 29.950 29.762 0.012 0.000 1.414 122 H HN 0.807 nan 8.280 nan 0.000 0.536 123 R N -0.180 120.337 120.500 0.028 0.000 2.120 123 R HA -0.046 4.294 4.340 0.000 0.000 0.234 123 R C 2.319 178.260 176.300 -0.599 0.000 1.123 123 R CA 1.413 57.379 56.100 -0.223 0.000 0.975 123 R CB -0.683 29.519 30.300 -0.162 0.000 0.866 123 R HN 0.226 nan 8.270 nan 0.000 0.446 124 G N 1.315 109.965 108.800 -0.251 0.000 2.443 124 G HA2 -0.128 3.833 3.960 0.000 0.000 0.219 124 G HA3 -0.128 3.833 3.960 0.000 0.000 0.219 124 G C 1.440 176.348 174.900 0.013 0.000 1.131 124 G CA 0.231 45.258 45.100 -0.122 0.000 0.775 124 G HN 0.215 nan 8.290 nan 0.000 0.547 125 I N 0.242 120.884 120.570 0.120 0.000 2.716 125 I HA 0.091 4.261 4.170 0.000 0.000 0.259 125 I C 2.277 178.611 176.117 0.362 0.000 1.172 125 I CA 0.460 61.920 61.300 0.266 0.000 1.478 125 I CB -0.210 37.878 38.000 0.147 0.000 1.104 125 I HN 0.067 nan 8.210 nan 0.000 0.439 126 R N -0.058 120.606 120.500 0.272 0.000 2.189 126 R HA -0.094 4.246 4.340 0.000 0.000 0.218 126 R C 1.821 178.277 176.300 0.259 0.000 1.074 126 R CA 0.734 57.014 56.100 0.299 0.000 0.991 126 R CB -0.690 29.677 30.300 0.111 0.000 0.883 126 R HN 0.482 nan 8.270 nan 0.000 0.457 127 H N -0.772 118.392 119.070 0.156 0.000 2.462 127 H HA 0.042 4.598 4.556 0.000 0.000 0.292 127 H C 1.789 177.131 175.328 0.023 0.000 1.049 127 H CA 0.453 56.523 56.048 0.037 0.000 1.334 127 H CB -0.334 29.372 29.762 -0.093 0.000 1.404 127 H HN 0.163 nan 8.280 nan 0.000 0.544 128 F N -1.073 118.977 119.950 0.167 0.000 2.234 128 F HA -0.103 4.424 4.527 0.000 0.000 0.296 128 F C 2.032 177.866 175.800 0.057 0.000 1.089 128 F CA 0.166 58.193 58.000 0.045 0.000 1.343 128 F CB -0.037 38.909 39.000 -0.091 0.000 1.040 128 F HN 0.085 nan 8.300 nan 0.000 0.498 129 W N -0.290 121.155 121.300 0.241 0.000 2.360 129 W HA 0.104 4.764 4.660 0.000 0.000 0.323 129 W C 2.166 178.755 176.519 0.116 0.000 1.181 129 W CA 1.744 59.175 57.345 0.144 0.000 1.261 129 W CB -0.812 28.713 29.460 0.108 0.000 1.195 129 W HN 0.086 nan 8.180 nan 0.000 0.454 130 G N -2.623 106.413 108.800 0.393 0.000 3.259 130 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 130 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 130 G C 0.032 175.030 174.900 0.164 0.000 0.993 130 G CA -0.460 44.779 45.100 0.231 0.000 0.836 130 G HN 0.055 nan 8.290 nan 0.000 0.514 131 L N 0.874 122.185 121.223 0.146 0.000 2.475 131 L HA 0.587 4.927 4.340 0.000 0.000 0.250 131 L C 1.233 178.133 176.870 0.051 0.000 1.224 131 L CA -0.779 54.078 54.840 0.028 0.000 0.821 131 L CB 0.167 42.151 42.059 -0.125 0.000 1.141 131 L HN 0.005 nan 8.230 nan 0.000 0.494 132 R N -0.255 120.249 120.500 0.006 0.000 2.643 132 R HA 0.079 4.419 4.340 0.000 0.000 0.270 132 R C 0.710 177.018 176.300 0.014 0.000 1.061 132 R CA -0.098 56.012 56.100 0.016 0.000 1.107 132 R CB 0.442 30.738 30.300 -0.008 0.000 0.999 132 R HN 0.386 nan 8.270 nan 0.000 0.460 133 V N 2.760 122.698 119.914 0.040 0.000 2.685 133 V HA 0.010 4.130 4.120 0.000 0.000 0.244 133 V C 1.927 178.018 176.094 -0.005 0.000 1.054 133 V CA 1.181 63.503 62.300 0.036 0.000 1.076 133 V CB -0.314 31.591 31.823 0.137 0.000 0.725 133 V HN 0.613 nan 8.190 nan 0.000 0.467 134 R N 0.457 120.956 120.500 -0.001 0.000 2.075 134 R HA 0.189 4.529 4.340 0.000 0.000 0.226 134 R C 1.637 177.905 176.300 -0.052 0.000 1.114 134 R CA 1.101 57.190 56.100 -0.019 0.000 0.972 134 R CB -0.135 30.163 30.300 -0.004 0.000 0.869 134 R HN 0.573 nan 8.270 nan 0.000 0.437 135 G N 0.813 109.580 108.800 -0.056 0.000 2.141 135 G HA2 -0.157 3.803 3.960 0.000 0.000 0.164 135 G HA3 -0.157 3.803 3.960 0.000 0.000 0.164 135 G C -0.480 174.359 174.900 -0.102 0.000 1.009 135 G CA -0.605 44.440 45.100 -0.092 0.000 0.677 135 G HN 0.059 nan 8.290 nan 0.000 0.508 136 Q N 0.832 120.601 119.800 -0.053 0.000 2.300 136 Q HA 0.183 4.523 4.340 0.000 0.000 0.280 136 Q C 0.552 176.552 176.000 -0.000 0.000 1.033 136 Q CA -0.059 55.732 55.803 -0.020 0.000 0.903 136 Q CB 0.032 28.801 28.738 0.052 0.000 1.195 136 Q HN 0.630 nan 8.270 nan 0.000 0.386 137 H N 1.218 120.274 119.070 -0.024 0.000 2.825 137 H HA -0.148 4.408 4.556 0.000 0.000 0.206 137 H C 1.125 176.435 175.328 -0.029 0.000 0.625 137 H CA 1.141 57.173 56.048 -0.025 0.000 1.439 137 H CB -0.659 29.092 29.762 -0.019 0.000 1.420 137 H HN 0.631 nan 8.280 nan 0.000 0.405 138 T N -0.756 113.807 114.554 0.014 0.000 3.088 138 T HA -0.040 4.310 4.350 0.000 0.000 0.259 138 T C 1.785 176.478 174.700 -0.012 0.000 1.122 138 T CA 0.303 62.393 62.100 -0.018 0.000 1.095 138 T CB 0.273 69.100 68.868 -0.068 0.000 0.930 138 T HN 0.249 nan 8.240 nan 0.000 0.508 139 K N 2.122 122.527 120.400 0.007 0.000 1.985 139 K HA -0.048 4.272 4.320 0.000 0.000 0.210 139 K C 2.719 179.319 176.600 -0.000 0.000 1.047 139 K CA 2.217 58.503 56.287 -0.002 0.000 0.932 139 K CB -0.924 31.581 32.500 0.008 0.000 0.716 139 K HN 0.633 nan 8.250 nan 0.000 0.439 140 T N -3.132 111.428 114.554 0.011 0.000 3.031 140 T HA 0.045 4.395 4.350 0.000 0.000 0.254 140 T C 1.222 175.927 174.700 0.008 0.000 1.060 140 T CA 0.273 62.377 62.100 0.007 0.000 1.135 140 T CB -0.276 68.595 68.868 0.005 0.000 0.896 140 T HN 0.101 nan 8.240 nan 0.000 0.472 141 T N 0.719 115.282 114.554 0.014 0.000 2.918 141 T HA 0.476 4.826 4.350 0.000 0.000 0.302 141 T C 1.103 175.808 174.700 0.008 0.000 1.045 141 T CA 0.712 62.820 62.100 0.015 0.000 1.114 141 T CB 0.338 69.219 68.868 0.023 0.000 0.965 141 T HN 0.783 nan 8.240 nan 0.000 0.540 142 G N 3.635 112.442 108.800 0.012 0.000 2.870 142 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 142 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 142 G C 0.951 175.862 174.900 0.019 0.000 0.973 142 G CA -0.062 45.046 45.100 0.013 0.000 0.807 142 G HN 0.663 nan 8.290 nan 0.000 0.573 143 R N -0.179 120.331 120.500 0.017 0.000 2.200 143 R HA 0.245 4.585 4.340 0.000 0.000 0.208 143 R C 2.327 178.639 176.300 0.021 0.000 1.033 143 R CA 0.768 56.879 56.100 0.018 0.000 1.000 143 R CB 0.130 30.439 30.300 0.015 0.000 0.906 143 R HN 0.327 nan 8.270 nan 0.000 0.462 144 R N 0.475 120.987 120.500 0.021 0.000 2.055 144 R HA 0.083 4.423 4.340 0.000 0.000 0.221 144 R C 1.188 177.504 176.300 0.027 0.000 1.154 144 R CA 0.434 56.547 56.100 0.022 0.000 0.975 144 R CB 0.349 30.661 30.300 0.020 0.000 0.869 144 R HN -0.076 nan 8.270 nan 0.000 0.437 145 R N 0.000 120.518 120.500 0.030 0.000 2.786 145 R HA 0.000 4.340 4.340 0.000 0.000 0.208 145 R CA 0.000 56.124 56.100 0.040 0.000 0.921 145 R CB 0.000 30.325 30.300 0.042 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535