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 1qvc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRGVNKVIL VGNLGQDPEV RYMPNGGAVA NITLATSESW RDKATGEMKE DATA SEQUENCE QTEWHRVVLF GKLAEVASEY LRKGSQVYIE GQLRTRKWTD QSGQDRYTTE DATA SEQUENCE VVVNVGGTMQ MLGGRQGGGA PAGGNIGGGQ PQGGWGQPQQ PQGGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 S N 0.202 115.906 115.700 0.007 0.000 2.370 2 S HA 0.056 4.526 4.470 -0.000 0.000 0.214 2 S C 1.844 176.449 174.600 0.008 0.000 1.033 2 S CA 0.653 58.858 58.200 0.007 0.000 0.941 2 S CB -0.425 62.779 63.200 0.007 0.000 0.886 2 S HN 0.733 nan 8.310 nan 0.000 0.521 3 R N 1.111 121.616 120.500 0.008 0.000 2.491 3 R HA -0.109 4.231 4.340 -0.000 0.000 0.201 3 R C 1.320 177.626 176.300 0.010 0.000 1.000 3 R CA 1.602 57.707 56.100 0.008 0.000 0.746 3 R CB -1.269 29.035 30.300 0.008 0.000 0.823 3 R HN 0.577 nan 8.270 nan 0.000 0.407 4 G N -1.979 106.827 108.800 0.010 0.000 2.631 4 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.504 4 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.504 4 G C -1.177 173.730 174.900 0.011 0.000 1.306 4 G CA -0.551 44.556 45.100 0.011 0.000 0.897 4 G HN 0.396 nan 8.290 nan 0.000 0.520 5 V N 1.030 120.952 119.914 0.012 0.000 2.487 5 V HA 0.679 4.799 4.120 -0.000 0.000 0.298 5 V C -0.221 175.881 176.094 0.014 0.000 1.028 5 V CA -0.798 61.510 62.300 0.013 0.000 0.860 5 V CB 1.905 33.735 31.823 0.012 0.000 0.991 5 V HN 0.928 nan 8.190 nan 0.000 0.427 6 N N 3.934 122.643 118.700 0.014 0.000 2.746 6 N HA 0.340 5.079 4.740 -0.000 0.000 0.250 6 N C -0.918 174.599 175.510 0.011 0.000 1.146 6 N CA -0.482 52.577 53.050 0.015 0.000 0.828 6 N CB 1.113 39.611 38.487 0.019 0.000 1.158 6 N HN 0.769 nan 8.380 nan 0.000 0.519 7 K N 1.479 121.883 120.400 0.007 0.000 2.345 7 K HA 0.618 4.938 4.320 -0.000 0.000 0.255 7 K C -1.646 174.944 176.600 -0.016 0.000 0.934 7 K CA -0.564 55.722 56.287 -0.001 0.000 0.801 7 K CB 1.447 33.949 32.500 0.004 0.000 1.137 7 K HN -0.002 nan 8.250 nan 0.000 0.424 8 V N 5.769 125.661 119.914 -0.037 0.000 2.531 8 V HA 0.499 4.618 4.120 -0.000 0.000 0.301 8 V C -0.660 175.358 176.094 -0.127 0.000 1.034 8 V CA -0.723 61.534 62.300 -0.072 0.000 0.865 8 V CB 1.554 33.332 31.823 -0.075 0.000 0.995 8 V HN 0.744 nan 8.190 nan 0.000 0.424 9 I N 5.949 126.425 120.570 -0.158 0.000 2.382 9 I HA 0.525 4.695 4.170 -0.000 0.000 0.286 9 I C -0.749 175.176 176.117 -0.320 0.000 1.002 9 I CA -0.272 60.871 61.300 -0.261 0.000 1.135 9 I CB 1.498 39.407 38.000 -0.153 0.000 1.288 9 I HN 0.344 nan 8.210 nan 0.000 0.448 10 L N 6.749 127.705 121.223 -0.446 0.000 2.354 10 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 10 L C -0.933 175.726 176.870 -0.351 0.000 1.005 10 L CA -0.996 53.614 54.840 -0.383 0.000 0.819 10 L CB 2.584 44.408 42.059 -0.391 0.000 1.311 10 L HN 0.210 nan 8.230 nan 0.000 0.423 11 V N 1.712 121.501 119.914 -0.209 0.000 2.462 11 V HA 0.823 4.943 4.120 -0.000 0.000 0.288 11 V C 0.051 176.096 176.094 -0.082 0.000 1.020 11 V CA -0.231 62.010 62.300 -0.098 0.000 0.857 11 V CB 1.315 33.130 31.823 -0.014 0.000 1.013 11 V HN 0.966 nan 8.190 nan 0.000 0.431 12 G N 3.820 112.581 108.800 -0.065 0.000 2.682 12 G HA2 0.466 4.425 3.960 -0.000 0.000 0.303 12 G HA3 0.466 4.425 3.960 -0.000 0.000 0.303 12 G C -1.544 173.341 174.900 -0.026 0.000 1.341 12 G CA -0.828 44.238 45.100 -0.056 0.000 0.784 12 G HN 0.529 nan 8.290 nan 0.000 0.497 13 N N -0.668 118.018 118.700 -0.024 0.000 2.417 13 N HA 0.520 5.260 4.740 -0.000 0.000 0.300 13 N C -0.899 174.649 175.510 0.062 0.000 1.102 13 N CA -0.703 52.356 53.050 0.014 0.000 0.886 13 N CB 2.049 40.543 38.487 0.012 0.000 1.203 13 N HN 0.151 nan 8.380 nan 0.000 0.496 14 L N 1.159 122.426 121.223 0.074 0.000 2.416 14 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 14 L C 1.728 178.697 176.870 0.164 0.000 1.161 14 L CA 0.470 55.371 54.840 0.102 0.000 0.845 14 L CB 0.463 42.558 42.059 0.060 0.000 1.119 14 L HN 0.791 nan 8.230 nan 0.000 0.464 15 G N 2.143 111.092 108.800 0.248 0.000 2.712 15 G HA2 0.110 4.070 3.960 -0.000 0.000 0.212 15 G HA3 0.110 4.070 3.960 -0.000 0.000 0.212 15 G C 0.289 175.232 174.900 0.072 0.000 1.142 15 G CA 0.387 45.652 45.100 0.275 0.000 0.789 15 G HN 0.694 nan 8.290 nan 0.000 0.535 16 Q N -0.716 119.110 119.800 0.044 0.000 2.841 16 Q HA 0.253 4.593 4.340 -0.000 0.000 0.309 16 Q C -2.085 173.916 176.000 0.001 0.000 0.868 16 Q CA -1.076 54.728 55.803 0.002 0.000 0.760 16 Q CB 0.370 29.084 28.738 -0.039 0.000 1.454 16 Q HN -0.057 nan 8.270 nan 0.000 0.449 17 D N 1.900 122.294 120.400 -0.011 0.000 2.414 17 D HA 0.208 4.848 4.640 -0.000 0.000 0.242 17 D C -2.232 174.052 176.300 -0.028 0.000 1.129 17 D CA -1.088 52.904 54.000 -0.014 0.000 0.885 17 D CB 0.236 41.027 40.800 -0.016 0.000 1.198 17 D HN 0.245 nan 8.370 nan 0.000 0.437 18 P HA -0.013 nan 4.420 nan 0.000 0.257 18 P C -0.201 177.062 177.300 -0.062 0.000 1.227 18 P CA 0.149 63.217 63.100 -0.052 0.000 0.981 18 P CB -0.038 31.629 31.700 -0.055 0.000 1.044 19 E N 3.722 123.881 120.200 -0.069 0.000 1.800 19 E HA 0.081 4.431 4.350 -0.000 0.000 0.262 19 E C -0.441 176.109 176.600 -0.084 0.000 1.219 19 E CA -0.280 56.079 56.400 -0.069 0.000 1.051 19 E CB -0.052 29.603 29.700 -0.075 0.000 1.074 19 E HN 0.125 nan 8.360 nan 0.000 0.433 20 V N 3.604 123.473 119.914 -0.076 0.000 2.785 20 V HA 0.463 4.582 4.120 -0.000 0.000 0.300 20 V C 0.158 176.217 176.094 -0.058 0.000 1.062 20 V CA -0.375 61.865 62.300 -0.100 0.000 1.029 20 V CB 1.564 33.318 31.823 -0.114 0.000 1.024 20 V HN 0.563 nan 8.190 nan 0.000 0.477 21 R N 1.734 122.182 120.500 -0.087 0.000 2.563 21 R HA 0.442 4.782 4.340 -0.000 0.000 0.262 21 R C -1.505 174.786 176.300 -0.015 0.000 1.128 21 R CA -0.492 55.613 56.100 0.010 0.000 0.969 21 R CB 0.818 31.120 30.300 0.004 0.000 1.251 21 R HN 0.553 nan 8.270 nan 0.000 0.442 22 Y N 3.732 124.025 120.300 -0.012 0.000 2.370 22 Y HA 0.629 5.179 4.550 -0.000 0.000 0.377 22 Y C 0.727 176.631 175.900 0.007 0.000 1.371 22 Y CA -0.082 58.019 58.100 0.001 0.000 1.756 22 Y CB 0.781 39.240 38.460 -0.002 0.000 1.693 22 Y HN 0.586 nan 8.280 nan 0.000 0.595 23 M N -2.524 117.202 119.600 0.210 0.000 2.635 23 M HA 0.269 4.749 4.480 -0.000 0.000 0.283 23 M C -3.060 173.296 176.300 0.093 0.000 1.014 23 M CA -1.460 53.908 55.300 0.113 0.000 0.850 23 M CB 1.477 34.123 32.600 0.077 0.000 1.798 23 M HN 0.158 nan 8.290 nan 0.000 0.552 24 P HA -0.183 nan 4.420 nan 0.000 0.203 24 P C 1.036 178.361 177.300 0.041 0.000 1.087 24 P CA 1.937 65.064 63.100 0.045 0.000 0.952 24 P CB -0.142 31.576 31.700 0.030 0.000 0.758 25 N N 0.020 118.738 118.700 0.029 0.000 1.997 25 N HA -0.105 4.635 4.740 -0.000 0.000 0.198 25 N C 0.951 176.472 175.510 0.018 0.000 1.070 25 N CA 1.783 54.844 53.050 0.019 0.000 0.864 25 N CB -1.304 37.190 38.487 0.011 0.000 1.066 25 N HN 0.104 nan 8.380 nan 0.000 0.425 26 G N -0.555 108.257 108.800 0.019 0.000 2.398 26 G HA2 0.382 4.342 3.960 -0.000 0.000 0.246 26 G HA3 0.382 4.342 3.960 -0.000 0.000 0.246 26 G C 0.826 175.752 174.900 0.043 0.000 1.289 26 G CA 0.141 45.250 45.100 0.015 0.000 0.869 26 G HN 0.510 nan 8.290 nan 0.000 0.543 27 G N 1.160 109.982 108.800 0.036 0.000 2.572 27 G HA2 0.420 4.380 3.960 -0.000 0.000 0.144 27 G HA3 0.420 4.380 3.960 -0.000 0.000 0.144 27 G C 0.752 175.670 174.900 0.030 0.000 1.747 27 G CA 0.622 45.752 45.100 0.050 0.000 1.007 27 G HN 1.228 nan 8.290 nan 0.000 0.452 28 A N -1.311 121.490 122.820 -0.031 0.000 2.331 28 A HA 0.615 4.935 4.320 -0.000 0.000 0.283 28 A C -0.514 177.031 177.584 -0.066 0.000 1.142 28 A CA -0.295 51.622 52.037 -0.200 0.000 0.812 28 A CB 1.104 19.916 19.000 -0.313 0.000 1.074 28 A HN 0.769 nan 8.150 nan 0.000 0.497 29 V N 0.491 120.322 119.914 -0.138 0.000 2.823 29 V HA 0.875 4.994 4.120 -0.000 0.000 0.312 29 V C 0.075 176.033 176.094 -0.227 0.000 1.072 29 V CA -0.175 62.046 62.300 -0.132 0.000 0.937 29 V CB 1.774 33.581 31.823 -0.027 0.000 1.013 29 V HN 1.505 nan 8.190 nan 0.000 0.430 30 A N 2.841 125.483 122.820 -0.296 0.000 2.465 30 A HA 0.638 4.957 4.320 -0.000 0.000 0.292 30 A C -1.000 176.433 177.584 -0.251 0.000 1.041 30 A CA -0.619 51.276 52.037 -0.237 0.000 0.718 30 A CB 1.022 19.899 19.000 -0.206 0.000 1.266 30 A HN 0.851 nan 8.150 nan 0.000 0.403 31 N N 1.611 120.193 118.700 -0.196 0.000 2.419 31 N HA 0.705 5.445 4.740 -0.000 0.000 0.277 31 N C -0.507 174.922 175.510 -0.136 0.000 1.006 31 N CA -0.451 52.487 53.050 -0.187 0.000 0.923 31 N CB 1.708 40.083 38.487 -0.187 0.000 1.140 31 N HN 0.753 nan 8.380 nan 0.000 0.488 32 I N -1.671 118.830 120.570 -0.116 0.000 3.042 32 I HA 0.616 4.786 4.170 -0.000 0.000 0.310 32 I C -0.727 175.374 176.117 -0.025 0.000 1.117 32 I CA -0.676 60.586 61.300 -0.063 0.000 1.003 32 I CB 2.422 40.392 38.000 -0.049 0.000 1.228 32 I HN 0.147 nan 8.210 nan 0.000 0.443 33 T N 4.185 118.758 114.554 0.032 0.000 2.824 33 T HA 0.616 4.966 4.350 -0.000 0.000 0.282 33 T C -0.883 173.952 174.700 0.224 0.000 0.993 33 T CA -0.440 61.735 62.100 0.125 0.000 0.967 33 T CB 1.521 70.449 68.868 0.101 0.000 0.960 33 T HN 0.552 nan 8.240 nan 0.000 0.441 34 L N 2.654 124.043 121.223 0.276 0.000 2.386 34 L HA 0.873 5.213 4.340 -0.000 0.000 0.271 34 L C -0.831 176.134 176.870 0.159 0.000 0.993 34 L CA -0.750 54.217 54.840 0.212 0.000 0.819 34 L CB 1.403 43.533 42.059 0.118 0.000 1.294 34 L HN 0.760 nan 8.230 nan 0.000 0.414 35 A N 2.146 124.891 122.820 -0.125 0.000 2.340 35 A HA 0.878 5.198 4.320 -0.000 0.000 0.331 35 A C -0.514 176.905 177.584 -0.275 0.000 1.140 35 A CA -0.179 51.520 52.037 -0.563 0.000 0.801 35 A CB 1.606 19.897 19.000 -1.182 0.000 1.234 35 A HN 0.695 nan 8.150 nan 0.000 0.469 36 T N -1.448 112.945 114.554 -0.267 0.000 2.883 36 T HA 0.836 5.186 4.350 -0.000 0.000 0.301 36 T C -0.443 174.133 174.700 -0.206 0.000 1.158 36 T CA -0.512 61.503 62.100 -0.141 0.000 1.007 36 T CB 1.579 70.453 68.868 0.011 0.000 1.186 36 T HN 0.852 nan 8.240 nan 0.000 0.499 37 S N 0.427 116.027 115.700 -0.167 0.000 2.607 37 S HA 0.756 5.226 4.470 -0.000 0.000 0.273 37 S C -1.692 172.803 174.600 -0.175 0.000 1.148 37 S CA -1.175 56.911 58.200 -0.189 0.000 0.833 37 S CB 1.901 64.980 63.200 -0.201 0.000 1.130 37 S HN 1.068 nan 8.310 nan 0.000 0.470 38 E N -0.268 119.788 120.200 -0.240 0.000 2.321 38 E HA 0.690 5.040 4.350 -0.000 0.000 0.281 38 E C -1.765 174.531 176.600 -0.508 0.000 0.910 38 E CA -0.805 55.425 56.400 -0.283 0.000 0.770 38 E CB 1.762 31.329 29.700 -0.221 0.000 1.225 38 E HN 0.300 nan 8.360 nan 0.000 0.417 39 S N 2.136 117.562 115.700 -0.456 0.000 2.557 39 S HA 0.494 4.964 4.470 -0.000 0.000 0.291 39 S C -1.260 173.102 174.600 -0.396 0.000 1.116 39 S CA -0.985 56.846 58.200 -0.614 0.000 0.992 39 S CB 0.403 63.395 63.200 -0.346 0.000 1.028 39 S HN 0.521 nan 8.310 nan 0.000 0.484 40 W N 2.995 124.293 121.300 -0.004 0.000 2.376 40 W HA 0.539 5.199 4.660 -0.001 0.000 0.322 40 W C 1.117 177.636 176.519 -0.002 0.000 1.160 40 W CA -1.311 56.032 57.345 -0.003 0.000 1.218 40 W CB 0.328 29.787 29.460 -0.001 0.000 1.205 40 W HN 0.590 nan 8.180 nan 0.000 0.559 41 R N 0.919 121.549 120.500 0.217 0.000 2.343 41 R HA -0.008 4.332 4.340 -0.000 0.000 0.202 41 R C -0.786 175.594 176.300 0.135 0.000 1.023 41 R CA 0.355 56.533 56.100 0.131 0.000 1.084 41 R CB -1.465 28.885 30.300 0.083 0.000 0.956 41 R HN 0.499 nan 8.270 nan 0.000 0.478 42 D N 1.855 122.373 120.400 0.196 0.000 2.181 42 D HA 0.118 4.758 4.640 -0.000 0.000 0.262 42 D C -0.094 176.271 176.300 0.108 0.000 1.222 42 D CA 0.593 54.666 54.000 0.121 0.000 0.993 42 D CB 0.308 41.153 40.800 0.075 0.000 1.160 42 D HN 0.276 nan 8.370 nan 0.000 0.528 43 K N -2.535 117.912 120.400 0.077 0.000 2.622 43 K HA 0.652 4.972 4.320 -0.000 0.000 0.263 43 K C -0.869 175.756 176.600 0.042 0.000 0.947 43 K CA -0.794 55.531 56.287 0.064 0.000 0.885 43 K CB 1.210 33.738 32.500 0.046 0.000 1.362 43 K HN 0.252 nan 8.250 nan 0.000 0.413 44 A N 1.276 124.123 122.820 0.044 0.000 2.042 44 A HA 0.167 4.487 4.320 -0.000 0.000 0.207 44 A C 1.522 179.121 177.584 0.024 0.000 1.598 44 A CA 1.158 53.213 52.037 0.030 0.000 0.818 44 A CB 0.218 19.239 19.000 0.036 0.000 1.169 44 A HN 0.754 nan 8.150 nan 0.000 0.548 45 T N -2.386 112.185 114.554 0.028 0.000 3.043 45 T HA 0.478 4.828 4.350 -0.000 0.000 0.272 45 T C 0.740 175.454 174.700 0.023 0.000 0.990 45 T CA 1.422 63.536 62.100 0.022 0.000 0.897 45 T CB 0.224 69.105 68.868 0.021 0.000 1.111 45 T HN 1.015 nan 8.240 nan 0.000 0.529 46 G N 1.190 110.007 108.800 0.028 0.000 4.099 46 G HA2 0.102 4.062 3.960 -0.000 0.000 0.114 46 G HA3 0.102 4.062 3.960 -0.000 0.000 0.114 46 G C -0.015 174.904 174.900 0.032 0.000 1.603 46 G CA 0.158 45.274 45.100 0.026 0.000 1.010 46 G HN 0.579 nan 8.290 nan 0.000 0.324 47 E N 1.386 121.607 120.200 0.035 0.000 3.601 47 E HA 0.622 4.971 4.350 -0.000 0.000 0.273 47 E C 1.074 177.711 176.600 0.061 0.000 1.368 47 E CA -0.615 55.808 56.400 0.039 0.000 1.286 47 E CB 0.404 30.122 29.700 0.029 0.000 1.383 47 E HN 0.487 nan 8.360 nan 0.000 0.746 48 M N -1.161 118.476 119.600 0.062 0.000 2.365 48 M HA 0.528 5.008 4.480 -0.000 0.000 0.222 48 M C -0.306 176.055 176.300 0.102 0.000 0.878 48 M CA -0.475 54.888 55.300 0.105 0.000 1.637 48 M CB -0.510 32.133 32.600 0.071 0.000 1.178 48 M HN 0.238 nan 8.290 nan 0.000 0.828 49 K N -0.418 120.025 120.400 0.072 0.000 2.439 49 K HA 0.651 4.970 4.320 -0.000 0.000 0.260 49 K C -1.496 174.991 176.600 -0.190 0.000 1.032 49 K CA -0.521 55.785 56.287 0.033 0.000 0.882 49 K CB 1.973 34.664 32.500 0.319 0.000 1.420 49 K HN 0.770 nan 8.250 nan 0.000 0.455 50 E N 0.841 120.950 120.200 -0.152 0.000 2.343 50 E HA 0.185 4.535 4.350 -0.000 0.000 0.278 50 E C -1.709 174.792 176.600 -0.164 0.000 0.910 50 E CA -0.275 55.995 56.400 -0.216 0.000 0.757 50 E CB 1.984 31.608 29.700 -0.128 0.000 1.218 50 E HN 0.430 nan 8.360 nan 0.000 0.435 51 Q N 3.662 123.328 119.800 -0.223 0.000 3.147 51 Q HA 0.202 4.542 4.340 -0.000 0.000 0.224 51 Q C -1.426 174.478 176.000 -0.160 0.000 0.901 51 Q CA -0.488 55.234 55.803 -0.135 0.000 0.729 51 Q CB 1.178 29.854 28.738 -0.103 0.000 1.363 51 Q HN 0.660 nan 8.270 nan 0.000 0.467 52 T N 0.221 114.679 114.554 -0.160 0.000 2.909 52 T HA 0.439 4.789 4.350 -0.000 0.000 0.289 52 T C -0.057 174.451 174.700 -0.321 0.000 1.005 52 T CA -0.509 61.422 62.100 -0.282 0.000 1.084 52 T CB 1.477 70.107 68.868 -0.398 0.000 0.975 52 T HN 0.369 nan 8.240 nan 0.000 0.509 53 E N 2.051 122.006 120.200 -0.409 0.000 2.191 53 E HA 0.354 4.703 4.350 -0.000 0.000 0.274 53 E C -1.324 174.851 176.600 -0.708 0.000 0.948 53 E CA -0.494 55.650 56.400 -0.427 0.000 0.802 53 E CB 1.421 30.895 29.700 -0.378 0.000 1.137 53 E HN 0.765 nan 8.360 nan 0.000 0.397 54 W N 1.306 122.394 121.300 -0.353 0.000 2.529 54 W HA 0.300 4.960 4.660 -0.001 0.000 0.321 54 W C -0.082 176.200 176.519 -0.395 0.000 1.047 54 W CA -0.519 56.671 57.345 -0.259 0.000 1.216 54 W CB 0.979 30.372 29.460 -0.112 0.000 1.357 54 W HN 0.431 nan 8.180 nan 0.000 0.489 55 H N 1.244 120.412 119.070 0.164 0.000 2.469 55 H HA 0.553 5.108 4.556 -0.001 0.000 0.342 55 H C -0.522 174.839 175.328 0.055 0.000 1.115 55 H CA -1.151 54.944 56.048 0.078 0.000 1.204 55 H CB 1.227 30.994 29.762 0.008 0.000 1.492 55 H HN 0.028 nan 8.280 nan 0.000 0.499 56 R N 1.763 122.326 120.500 0.105 0.000 2.196 56 R HA 0.383 4.722 4.340 -0.000 0.000 0.340 56 R C -0.979 175.303 176.300 -0.030 0.000 1.043 56 R CA -0.457 55.631 56.100 -0.019 0.000 0.883 56 R CB 0.462 30.671 30.300 -0.152 0.000 1.078 56 R HN 0.357 nan 8.270 nan 0.000 0.462 57 V N 3.709 123.594 119.914 -0.049 0.000 2.547 57 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 57 V C -0.256 175.745 176.094 -0.155 0.000 1.040 57 V CA -0.871 61.380 62.300 -0.081 0.000 0.913 57 V CB 2.160 33.943 31.823 -0.066 0.000 0.992 57 V HN 0.372 nan 8.190 nan 0.000 0.449 58 V N 5.577 125.369 119.914 -0.204 0.000 2.540 58 V HA 0.547 4.667 4.120 -0.000 0.000 0.302 58 V C -0.397 175.415 176.094 -0.470 0.000 1.035 58 V CA -0.472 61.604 62.300 -0.373 0.000 0.873 58 V CB 1.670 33.245 31.823 -0.412 0.000 0.992 58 V HN 0.639 nan 8.190 nan 0.000 0.428 59 L N 4.492 125.391 121.223 -0.540 0.000 2.342 59 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 59 L C -1.021 175.479 176.870 -0.617 0.000 1.008 59 L CA -0.303 54.286 54.840 -0.418 0.000 0.818 59 L CB 1.870 43.798 42.059 -0.219 0.000 1.296 59 L HN 0.437 nan 8.230 nan 0.000 0.427 60 F N -0.408 119.508 119.950 -0.057 0.000 2.640 60 F HA 0.794 5.321 4.527 -0.001 0.000 0.324 60 F C 0.894 176.660 175.800 -0.058 0.000 1.077 60 F CA -0.112 57.850 58.000 -0.063 0.000 0.965 60 F CB 1.487 40.459 39.000 -0.047 0.000 1.351 60 F HN 0.664 nan 8.300 nan 0.000 0.487 61 G N 1.312 110.207 108.800 0.160 0.000 2.575 61 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.267 61 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.267 61 G C 0.958 175.868 174.900 0.016 0.000 1.264 61 G CA 0.545 45.684 45.100 0.066 0.000 0.935 61 G HN 0.958 nan 8.290 nan 0.000 0.568 62 K N -0.426 119.987 120.400 0.022 0.000 2.160 62 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 62 K C 2.675 179.278 176.600 0.004 0.000 1.047 62 K CA 1.871 58.166 56.287 0.014 0.000 0.930 62 K CB -0.272 32.247 32.500 0.031 0.000 0.720 62 K HN 0.349 nan 8.250 nan 0.000 0.450 63 L N 0.787 122.016 121.223 0.010 0.000 2.013 63 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 63 L C 2.616 179.461 176.870 -0.042 0.000 1.073 63 L CA 2.164 57.003 54.840 -0.001 0.000 0.753 63 L CB -1.749 40.313 42.059 0.005 0.000 0.890 63 L HN 0.327 nan 8.230 nan 0.000 0.432 64 A N -0.535 122.238 122.820 -0.078 0.000 2.019 64 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 64 A C 2.199 179.696 177.584 -0.146 0.000 1.164 64 A CA 1.373 53.328 52.037 -0.136 0.000 0.644 64 A CB -0.334 18.555 19.000 -0.184 0.000 0.805 64 A HN 0.533 nan 8.150 nan 0.000 0.449 65 E N -0.521 119.604 120.200 -0.126 0.000 2.076 65 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 65 E C 1.928 178.452 176.600 -0.127 0.000 0.979 65 E CA 1.011 57.336 56.400 -0.124 0.000 0.807 65 E CB -0.215 29.442 29.700 -0.073 0.000 0.761 65 E HN 0.364 nan 8.360 nan 0.000 0.454 66 V N 1.653 121.526 119.914 -0.068 0.000 2.343 66 V HA -0.282 3.837 4.120 -0.000 0.000 0.247 66 V C 2.357 178.418 176.094 -0.055 0.000 1.051 66 V CA 1.871 64.157 62.300 -0.025 0.000 1.036 66 V CB -0.707 31.177 31.823 0.102 0.000 0.654 66 V HN 0.318 nan 8.190 nan 0.000 0.451 67 A N -0.655 122.136 122.820 -0.047 0.000 1.883 67 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 67 A C 2.576 180.113 177.584 -0.078 0.000 1.186 67 A CA 2.443 54.455 52.037 -0.043 0.000 0.624 67 A CB -0.879 18.085 19.000 -0.061 0.000 0.822 67 A HN 0.498 nan 8.150 nan 0.000 0.444 68 S N -0.687 114.942 115.700 -0.118 0.000 2.356 68 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 68 S C 1.944 176.443 174.600 -0.169 0.000 1.032 68 S CA 1.722 59.850 58.200 -0.119 0.000 1.005 68 S CB -0.361 62.774 63.200 -0.108 0.000 0.867 68 S HN 0.655 nan 8.310 nan 0.000 0.449 69 E N -1.156 118.849 120.200 -0.325 0.000 2.107 69 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 69 E C 1.299 177.578 176.600 -0.535 0.000 0.982 69 E CA 1.213 57.278 56.400 -0.559 0.000 0.809 69 E CB -0.034 29.058 29.700 -1.014 0.000 0.756 69 E HN 0.702 nan 8.360 nan 0.000 0.459 70 Y N -0.620 119.681 120.300 0.002 0.000 2.430 70 Y HA 0.290 4.840 4.550 -0.000 0.000 0.254 70 Y C 0.672 176.572 175.900 0.001 0.000 1.088 70 Y CA -0.317 57.785 58.100 0.002 0.000 1.267 70 Y CB 0.426 38.888 38.460 0.003 0.000 1.204 70 Y HN -0.125 nan 8.280 nan 0.000 0.515 71 L N 2.292 123.568 121.223 0.089 0.000 2.305 71 L HA 0.375 4.715 4.340 -0.000 0.000 0.281 71 L C -0.084 176.807 176.870 0.035 0.000 1.085 71 L CA -0.325 54.550 54.840 0.058 0.000 0.813 71 L CB 0.578 42.654 42.059 0.029 0.000 1.157 71 L HN -0.030 nan 8.230 nan 0.000 0.436 72 R N 2.670 123.193 120.500 0.040 0.000 2.854 72 R HA 0.317 4.657 4.340 -0.000 0.000 0.271 72 R C -0.771 175.547 176.300 0.030 0.000 0.994 72 R CA -1.084 55.034 56.100 0.030 0.000 0.945 72 R CB 1.724 32.045 30.300 0.035 0.000 1.194 72 R HN 0.436 nan 8.270 nan 0.000 0.476 73 K N 0.389 120.805 120.400 0.027 0.000 2.472 73 K HA 0.071 4.391 4.320 -0.000 0.000 0.280 73 K C 0.665 177.289 176.600 0.041 0.000 1.028 73 K CA 1.625 57.933 56.287 0.036 0.000 1.045 73 K CB 0.038 32.556 32.500 0.029 0.000 0.902 73 K HN 0.771 nan 8.250 nan 0.000 0.478 74 G N 2.268 111.099 108.800 0.052 0.000 2.232 74 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.226 74 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.226 74 G C -0.119 174.802 174.900 0.034 0.000 0.996 74 G CA 0.113 45.239 45.100 0.045 0.000 0.626 74 G HN 0.643 nan 8.290 nan 0.000 0.509 75 S N 0.947 116.668 115.700 0.035 0.000 2.552 75 S HA 0.378 4.848 4.470 -0.000 0.000 0.289 75 S C 0.273 174.889 174.600 0.028 0.000 1.304 75 S CA 0.181 58.400 58.200 0.031 0.000 1.063 75 S CB 1.509 64.730 63.200 0.036 0.000 0.848 75 S HN 0.571 nan 8.310 nan 0.000 0.499 76 Q N 2.053 121.867 119.800 0.024 0.000 2.278 76 Q HA 0.539 4.879 4.340 -0.000 0.000 0.257 76 Q C -0.660 175.359 176.000 0.032 0.000 0.928 76 Q CA -0.597 55.219 55.803 0.021 0.000 0.932 76 Q CB 0.830 29.578 28.738 0.016 0.000 1.221 76 Q HN 0.649 nan 8.270 nan 0.000 0.434 77 V N 1.138 121.071 119.914 0.032 0.000 3.102 77 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 77 V C -1.629 174.509 176.094 0.073 0.000 1.135 77 V CA -1.067 61.266 62.300 0.054 0.000 1.022 77 V CB 1.652 33.497 31.823 0.036 0.000 1.056 77 V HN 0.782 nan 8.190 nan 0.000 0.436 78 Y N 2.383 122.669 120.300 -0.024 0.000 2.352 78 Y HA 0.829 5.379 4.550 0.000 0.000 0.339 78 Y C -0.748 175.133 175.900 -0.032 0.000 0.992 78 Y CA -0.963 57.118 58.100 -0.031 0.000 1.100 78 Y CB 1.465 39.910 38.460 -0.025 0.000 1.192 78 Y HN 0.705 nan 8.280 nan 0.000 0.458 79 I N 5.083 125.314 120.570 -0.566 0.000 2.785 79 I HA 0.399 4.569 4.170 -0.000 0.000 0.302 79 I C -1.134 174.692 176.117 -0.485 0.000 1.069 79 I CA -0.901 60.190 61.300 -0.348 0.000 1.045 79 I CB 2.348 40.213 38.000 -0.225 0.000 1.236 79 I HN 0.711 nan 8.210 nan 0.000 0.429 80 E N 2.010 122.093 120.200 -0.194 0.000 2.294 80 E HA 0.613 4.963 4.350 -0.000 0.000 0.272 80 E C -0.800 175.771 176.600 -0.048 0.000 0.896 80 E CA -0.375 55.958 56.400 -0.111 0.000 0.802 80 E CB 2.735 32.459 29.700 0.039 0.000 1.267 80 E HN 0.905 nan 8.360 nan 0.000 0.406 81 G N 2.065 110.834 108.800 -0.052 0.000 2.706 81 G HA2 0.413 4.373 3.960 -0.000 0.000 0.307 81 G HA3 0.413 4.373 3.960 -0.000 0.000 0.307 81 G C -1.533 173.363 174.900 -0.007 0.000 1.307 81 G CA -0.660 44.430 45.100 -0.016 0.000 0.790 81 G HN 0.423 nan 8.290 nan 0.000 0.503 82 Q N -0.782 119.025 119.800 0.013 0.000 2.387 82 Q HA 0.722 5.062 4.340 -0.000 0.000 0.273 82 Q C -1.197 174.818 176.000 0.025 0.000 1.089 82 Q CA -0.934 54.880 55.803 0.018 0.000 0.824 82 Q CB 2.519 31.274 28.738 0.028 0.000 1.367 82 Q HN 0.409 nan 8.270 nan 0.000 0.443 83 L N 1.971 123.210 121.223 0.027 0.000 2.331 83 L HA 0.463 4.803 4.340 -0.000 0.000 0.278 83 L C 0.071 176.970 176.870 0.049 0.000 1.106 83 L CA -0.227 54.636 54.840 0.039 0.000 0.824 83 L CB 0.748 42.832 42.059 0.041 0.000 1.142 83 L HN 0.634 nan 8.230 nan 0.000 0.443 84 R N 2.085 122.620 120.500 0.059 0.000 2.502 84 R HA 0.368 4.708 4.340 -0.000 0.000 0.298 84 R C -1.319 175.032 176.300 0.084 0.000 1.018 84 R CA -0.450 55.690 56.100 0.068 0.000 0.899 84 R CB 1.707 32.052 30.300 0.074 0.000 1.181 84 R HN 0.517 nan 8.270 nan 0.000 0.444 85 T N 5.467 120.075 114.554 0.091 0.000 2.733 85 T HA 0.303 4.653 4.350 -0.000 0.000 0.294 85 T C -0.326 174.451 174.700 0.128 0.000 0.956 85 T CA -0.522 61.650 62.100 0.120 0.000 0.987 85 T CB 0.398 69.331 68.868 0.107 0.000 0.920 85 T HN 0.530 nan 8.240 nan 0.000 0.470 86 R N 2.454 123.055 120.500 0.168 0.000 2.445 86 R HA 0.584 4.924 4.340 -0.000 0.000 0.308 86 R C -0.512 175.957 176.300 0.282 0.000 0.961 86 R CA -1.085 55.120 56.100 0.176 0.000 0.862 86 R CB 1.615 31.992 30.300 0.129 0.000 1.144 86 R HN 0.390 nan 8.270 nan 0.000 0.447 87 K N 3.957 124.505 120.400 0.247 0.000 2.118 87 K HA 0.358 4.678 4.320 -0.000 0.000 0.267 87 K C -0.899 175.945 176.600 0.407 0.000 0.991 87 K CA -0.593 55.859 56.287 0.274 0.000 0.916 87 K CB 0.855 33.437 32.500 0.137 0.000 1.041 87 K HN 0.782 nan 8.250 nan 0.000 0.455 88 W N -0.023 121.302 121.300 0.043 0.000 2.822 88 W HA 0.474 5.135 4.660 0.001 0.000 0.438 88 W C -1.815 174.720 176.519 0.026 0.000 1.022 88 W CA -0.625 56.745 57.345 0.043 0.000 1.242 88 W CB 0.453 29.955 29.460 0.069 0.000 1.445 88 W HN 0.601 nan 8.180 nan 0.000 0.621 89 T N 0.915 115.473 114.554 0.006 0.000 4.063 89 T HA 0.099 4.449 4.350 -0.000 0.000 0.430 89 T C -0.406 174.287 174.700 -0.011 0.000 1.293 89 T CA 0.334 62.266 62.100 -0.281 0.000 1.109 89 T CB 0.333 69.111 68.868 -0.149 0.000 1.320 89 T HN 0.612 nan 8.240 nan 0.000 0.456 90 D N 3.012 123.345 120.400 -0.111 0.000 2.423 90 D HA 0.069 4.709 4.640 -0.000 0.000 0.212 90 D C 1.080 177.387 176.300 0.012 0.000 1.060 90 D CA 0.144 54.205 54.000 0.101 0.000 0.872 90 D CB 0.506 41.464 40.800 0.262 0.000 1.012 90 D HN 0.607 nan 8.370 nan 0.000 0.503 91 Q N -0.200 119.556 119.800 -0.074 0.000 2.631 91 Q HA 0.185 4.525 4.340 -0.000 0.000 0.220 91 Q C 0.074 176.032 176.000 -0.071 0.000 0.819 91 Q CA 0.301 56.069 55.803 -0.058 0.000 0.914 91 Q CB 1.239 29.936 28.738 -0.069 0.000 1.248 91 Q HN 0.105 nan 8.270 nan 0.000 0.629 92 S N -3.418 112.212 115.700 -0.117 0.000 2.614 92 S HA 0.369 4.838 4.470 -0.000 0.000 0.271 92 S C -0.182 174.333 174.600 -0.141 0.000 1.053 92 S CA 0.653 58.790 58.200 -0.105 0.000 0.969 92 S CB 0.184 63.343 63.200 -0.068 0.000 1.218 92 S HN 0.996 nan 8.310 nan 0.000 0.470 93 G N 0.503 109.236 108.800 -0.112 0.000 2.220 93 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.269 93 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.269 93 G C 0.087 174.898 174.900 -0.149 0.000 0.977 93 G CA 1.298 46.327 45.100 -0.118 0.000 0.634 93 G HN 1.488 nan 8.290 nan 0.000 0.539 94 Q N -0.901 118.783 119.800 -0.195 0.000 3.213 94 Q HA -0.066 4.273 4.340 -0.000 0.000 0.028 94 Q C -1.325 174.478 176.000 -0.328 0.000 1.698 94 Q CA 1.261 56.926 55.803 -0.231 0.000 0.249 94 Q CB -0.379 28.283 28.738 -0.127 0.000 0.584 94 Q HN 0.568 nan 8.270 nan 0.000 0.322 95 D N 1.931 122.015 120.400 -0.528 0.000 2.481 95 D HA 0.527 5.167 4.640 -0.000 0.000 0.244 95 D C -0.580 175.581 176.300 -0.232 0.000 1.057 95 D CA -0.594 53.059 54.000 -0.578 0.000 0.848 95 D CB 1.266 41.332 40.800 -1.224 0.000 1.388 95 D HN 0.265 nan 8.370 nan 0.000 0.475 96 R N 1.434 121.910 120.500 -0.040 0.000 2.409 96 R HA 0.375 4.715 4.340 -0.000 0.000 0.313 96 R C -1.100 175.311 176.300 0.186 0.000 0.953 96 R CA -0.795 55.388 56.100 0.137 0.000 0.849 96 R CB 1.377 31.717 30.300 0.066 0.000 1.171 96 R HN 0.333 nan 8.270 nan 0.000 0.458 97 Y N 0.991 121.465 120.300 0.290 0.000 2.341 97 Y HA 0.281 4.832 4.550 0.001 0.000 0.337 97 Y C 0.211 176.178 175.900 0.111 0.000 1.014 97 Y CA -0.506 57.711 58.100 0.195 0.000 1.111 97 Y CB 2.389 40.937 38.460 0.146 0.000 1.194 97 Y HN 0.405 nan 8.280 nan 0.000 0.462 98 T N 4.004 118.778 114.554 0.368 0.000 2.743 98 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 98 T C -0.247 174.539 174.700 0.144 0.000 0.972 98 T CA -0.516 61.706 62.100 0.203 0.000 0.967 98 T CB 0.230 69.194 68.868 0.160 0.000 0.926 98 T HN 0.717 nan 8.240 nan 0.000 0.459 99 T N 0.725 115.326 114.554 0.079 0.000 2.901 99 T HA 0.564 4.914 4.350 -0.000 0.000 0.293 99 T C -0.773 173.943 174.700 0.026 0.000 1.084 99 T CA -1.022 61.093 62.100 0.024 0.000 1.008 99 T CB 1.893 70.726 68.868 -0.057 0.000 1.170 99 T HN 0.234 nan 8.240 nan 0.000 0.509 100 E N 1.453 121.657 120.200 0.006 0.000 2.089 100 E HA 0.401 4.751 4.350 -0.000 0.000 0.284 100 E C -0.950 175.635 176.600 -0.025 0.000 1.023 100 E CA -0.320 56.075 56.400 -0.008 0.000 0.819 100 E CB 1.110 30.794 29.700 -0.027 0.000 1.076 100 E HN 0.535 nan 8.360 nan 0.000 0.396 101 V N 4.926 124.847 119.914 0.012 0.000 2.383 101 V HA 0.214 4.333 4.120 -0.000 0.000 0.275 101 V C 0.145 176.270 176.094 0.052 0.000 1.036 101 V CA -0.712 61.618 62.300 0.050 0.000 0.889 101 V CB 1.672 33.588 31.823 0.155 0.000 0.985 101 V HN 0.335 nan 8.190 nan 0.000 0.459 102 V N 6.370 126.297 119.914 0.023 0.000 2.347 102 V HA 0.656 4.775 4.120 -0.000 0.000 0.280 102 V C 0.052 176.227 176.094 0.135 0.000 1.021 102 V CA -0.068 62.254 62.300 0.036 0.000 0.847 102 V CB 1.394 33.201 31.823 -0.027 0.000 0.990 102 V HN 0.636 nan 8.190 nan 0.000 0.444 103 V N 4.242 124.235 119.914 0.131 0.000 3.087 103 V HA 0.402 4.521 4.120 -0.000 0.000 0.312 103 V C 1.069 177.209 176.094 0.078 0.000 1.482 103 V CA -0.206 62.183 62.300 0.148 0.000 1.015 103 V CB 1.811 33.733 31.823 0.166 0.000 1.055 103 V HN 0.882 nan 8.190 nan 0.000 0.478 104 N N 0.015 118.748 118.700 0.055 0.000 1.285 104 N HA -0.339 4.401 4.740 -0.000 0.000 0.117 104 N C 1.460 176.991 175.510 0.035 0.000 0.384 104 N CA 3.346 56.416 53.050 0.034 0.000 0.817 104 N CB -0.730 37.767 38.487 0.017 0.000 0.792 104 N HN 0.876 nan 8.380 nan 0.000 1.363 105 V N -1.238 118.695 119.914 0.031 0.000 2.688 105 V HA 0.006 4.126 4.120 -0.000 0.000 0.256 105 V C 1.433 177.552 176.094 0.041 0.000 1.084 105 V CA 1.516 63.835 62.300 0.032 0.000 1.103 105 V CB -1.545 30.294 31.823 0.027 0.000 0.688 105 V HN 0.468 nan 8.190 nan 0.000 0.480 106 G N -0.330 108.496 108.800 0.044 0.000 2.684 106 G HA2 0.506 4.466 3.960 -0.000 0.000 0.255 106 G HA3 0.506 4.466 3.960 -0.000 0.000 0.255 106 G C -0.003 174.931 174.900 0.057 0.000 1.219 106 G CA 0.200 45.328 45.100 0.047 0.000 0.901 106 G HN 1.119 nan 8.290 nan 0.000 0.548 107 G N -2.092 106.749 108.800 0.067 0.000 2.698 107 G HA2 0.584 4.544 3.960 -0.000 0.000 0.293 107 G HA3 0.584 4.544 3.960 -0.000 0.000 0.293 107 G C -1.272 173.689 174.900 0.101 0.000 1.437 107 G CA 0.125 45.278 45.100 0.088 0.000 0.852 107 G HN 0.901 nan 8.290 nan 0.000 0.499 108 T N -0.082 114.532 114.554 0.099 0.000 2.991 108 T HA 0.668 5.018 4.350 -0.000 0.000 0.303 108 T C -0.934 173.831 174.700 0.110 0.000 1.015 108 T CA -0.465 61.696 62.100 0.101 0.000 1.007 108 T CB 1.196 70.090 68.868 0.043 0.000 1.034 108 T HN 0.609 nan 8.240 nan 0.000 0.446 109 M N 4.071 123.760 119.600 0.148 0.000 2.327 109 M HA 0.456 4.936 4.480 -0.000 0.000 0.298 109 M C -0.803 175.547 176.300 0.083 0.000 1.065 109 M CA -0.774 54.582 55.300 0.093 0.000 0.916 109 M CB 2.091 34.724 32.600 0.054 0.000 1.630 109 M HN 0.530 nan 8.290 nan 0.000 0.442 110 Q N 4.035 123.864 119.800 0.048 0.000 2.297 110 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 110 Q C 0.002 176.018 176.000 0.028 0.000 1.006 110 Q CA 0.336 56.162 55.803 0.039 0.000 0.896 110 Q CB 1.218 29.971 28.738 0.026 0.000 1.186 110 Q HN 0.731 nan 8.270 nan 0.000 0.392 111 M N 1.091 120.711 119.600 0.034 0.000 2.277 111 M HA 0.198 4.678 4.480 -0.000 0.000 0.209 111 M C 0.653 176.959 176.300 0.010 0.000 1.477 111 M CA -0.228 55.086 55.300 0.023 0.000 1.837 111 M CB -0.808 31.813 32.600 0.034 0.000 1.086 111 M HN 0.596 nan 8.290 nan 0.000 0.885 112 L N -1.636 119.593 121.223 0.009 0.000 1.697 112 L HA -0.060 4.280 4.340 -0.000 0.000 0.351 112 L C 0.471 177.339 176.870 -0.002 0.000 1.100 112 L CA 1.383 56.226 54.840 0.004 0.000 1.229 112 L CB -1.939 40.123 42.059 0.006 0.000 0.585 112 L HN 0.940 nan 8.230 nan 0.000 0.258 113 G N -2.827 105.971 108.800 -0.004 0.000 2.591 113 G HA2 0.607 4.567 3.960 -0.000 0.000 0.104 113 G HA3 0.607 4.567 3.960 -0.000 0.000 0.104 113 G C 0.009 174.904 174.900 -0.007 0.000 1.097 113 G CA 0.223 45.318 45.100 -0.008 0.000 1.076 113 G HN 1.520 nan 8.290 nan 0.000 0.485 114 G N -1.144 107.651 108.800 -0.008 0.000 3.064 114 G HA2 0.589 4.549 3.960 -0.000 0.000 0.151 114 G HA3 0.589 4.549 3.960 -0.000 0.000 0.151 114 G C 0.298 175.193 174.900 -0.008 0.000 1.489 114 G CA 0.992 46.088 45.100 -0.008 0.000 1.066 114 G HN 0.704 nan 8.290 nan 0.000 0.740 115 R N -1.462 119.033 120.500 -0.009 0.000 3.768 115 R HA 0.325 4.665 4.340 -0.000 0.000 0.220 115 R C 1.336 177.629 176.300 -0.011 0.000 1.021 115 R CA -0.217 55.877 56.100 -0.009 0.000 0.793 115 R CB 0.027 30.322 30.300 -0.008 0.000 1.507 115 R HN 0.293 nan 8.270 nan 0.000 0.397 116 Q N 0.935 120.729 119.800 -0.011 0.000 1.967 116 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 116 Q C 0.067 176.059 176.000 -0.014 0.000 0.985 116 Q CA 2.255 58.051 55.803 -0.012 0.000 0.839 116 Q CB -0.303 28.427 28.738 -0.012 0.000 0.906 116 Q HN 0.823 nan 8.270 nan 0.000 0.423 117 G N 0.716 109.508 108.800 -0.014 0.000 2.643 117 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.280 117 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.280 117 G C 0.214 175.104 174.900 -0.016 0.000 1.120 117 G CA 0.092 45.184 45.100 -0.015 0.000 1.165 117 G HN 0.672 nan 8.290 nan 0.000 0.540 118 G N -0.089 108.702 108.800 -0.016 0.000 2.583 118 G HA2 0.484 4.444 3.960 -0.000 0.000 0.230 118 G HA3 0.484 4.444 3.960 -0.000 0.000 0.230 118 G C 1.431 176.319 174.900 -0.020 0.000 1.249 118 G CA 0.410 45.500 45.100 -0.018 0.000 0.857 118 G HN 1.457 nan 8.290 nan 0.000 0.569 119 G N 1.326 110.112 108.800 -0.023 0.000 2.552 119 G HA2 0.226 4.186 3.960 -0.000 0.000 0.216 119 G HA3 0.226 4.186 3.960 -0.000 0.000 0.216 119 G C 0.958 175.845 174.900 -0.022 0.000 1.240 119 G CA 1.502 46.587 45.100 -0.025 0.000 0.796 119 G HN 1.589 nan 8.290 nan 0.000 0.568 120 A N -0.054 122.753 122.820 -0.021 0.000 3.355 120 A HA 0.645 4.965 4.320 -0.000 0.000 0.290 120 A C -1.072 176.502 177.584 -0.016 0.000 0.973 120 A CA -0.531 51.494 52.037 -0.019 0.000 0.933 120 A CB 0.793 19.781 19.000 -0.020 0.000 1.138 120 A HN 0.218 nan 8.150 nan 0.000 0.490 121 P HA 0.153 nan 4.420 nan 0.000 0.216 121 P C 0.567 177.860 177.300 -0.012 0.000 1.153 121 P CA 1.709 64.801 63.100 -0.013 0.000 0.844 121 P CB 0.400 32.093 31.700 -0.012 0.000 0.787 122 A N -1.578 121.235 122.820 -0.011 0.000 3.134 122 A HA 0.539 4.859 4.320 -0.000 0.000 0.237 122 A C 0.525 178.103 177.584 -0.010 0.000 1.233 122 A CA 0.096 52.127 52.037 -0.010 0.000 1.112 122 A CB -0.194 18.800 19.000 -0.009 0.000 1.365 122 A HN 0.193 nan 8.150 nan 0.000 0.796 123 G N -0.365 108.428 108.800 -0.011 0.000 2.578 123 G HA2 0.604 4.564 3.960 -0.000 0.000 0.184 123 G HA3 0.604 4.564 3.960 -0.000 0.000 0.184 123 G C 0.924 175.817 174.900 -0.011 0.000 1.289 123 G CA 0.855 45.949 45.100 -0.011 0.000 0.847 123 G HN 2.241 nan 8.290 nan 0.000 0.880 124 G N 0.600 109.393 108.800 -0.012 0.000 2.788 124 G HA2 0.250 4.209 3.960 -0.000 0.000 0.686 124 G HA3 0.250 4.209 3.960 -0.000 0.000 0.686 124 G C -1.011 173.881 174.900 -0.013 0.000 1.147 124 G CA -0.258 44.835 45.100 -0.012 0.000 0.755 124 G HN 1.154 nan 8.290 nan 0.000 0.634 125 N N -0.033 118.658 118.700 -0.014 0.000 2.310 125 N HA 0.718 5.458 4.740 -0.000 0.000 0.292 125 N C -1.453 174.048 175.510 -0.014 0.000 1.049 125 N CA -0.859 52.182 53.050 -0.016 0.000 0.849 125 N CB 2.738 41.214 38.487 -0.019 0.000 1.532 125 N HN 1.183 nan 8.380 nan 0.000 0.479 126 I N 0.152 120.713 120.570 -0.014 0.000 2.627 126 I HA 0.643 4.813 4.170 -0.000 0.000 0.288 126 I C -0.702 175.407 176.117 -0.012 0.000 1.202 126 I CA 0.174 61.466 61.300 -0.013 0.000 1.050 126 I CB 1.797 39.791 38.000 -0.010 0.000 1.264 126 I HN 0.893 nan 8.210 nan 0.000 0.429 127 G N 4.855 113.647 108.800 -0.013 0.000 3.373 127 G HA2 0.605 4.565 3.960 -0.000 0.000 0.235 127 G HA3 0.605 4.565 3.960 -0.000 0.000 0.235 127 G C -0.013 174.880 174.900 -0.013 0.000 3.905 127 G CA 0.244 45.337 45.100 -0.012 0.000 0.462 127 G HN 1.697 nan 8.290 nan 0.000 0.298 128 G N -0.826 107.967 108.800 -0.011 0.000 2.716 128 G HA2 0.462 4.422 3.960 -0.000 0.000 0.686 128 G HA3 0.462 4.422 3.960 -0.000 0.000 0.686 128 G C 0.822 175.713 174.900 -0.014 0.000 1.337 128 G CA 0.286 45.379 45.100 -0.011 0.000 0.829 128 G HN 1.802 nan 8.290 nan 0.000 0.599 129 G N -0.714 108.078 108.800 -0.013 0.000 2.486 129 G HA2 0.484 4.444 3.960 -0.000 0.000 0.272 129 G HA3 0.484 4.444 3.960 -0.000 0.000 0.272 129 G C 0.811 175.699 174.900 -0.020 0.000 1.426 129 G CA 0.816 45.907 45.100 -0.015 0.000 1.058 129 G HN 0.872 nan 8.290 nan 0.000 0.531 130 Q N -1.011 118.775 119.800 -0.023 0.000 2.471 130 Q HA 0.060 4.400 4.340 -0.000 0.000 0.241 130 Q C -0.142 175.842 176.000 -0.027 0.000 0.886 130 Q CA 0.027 55.810 55.803 -0.032 0.000 0.953 130 Q CB 0.117 28.830 28.738 -0.042 0.000 1.108 130 Q HN 0.343 nan 8.270 nan 0.000 0.575 131 P HA -0.180 nan 4.420 nan 0.000 0.213 131 P C -0.305 176.995 177.300 0.000 0.000 1.170 131 P CA 1.238 64.333 63.100 -0.008 0.000 0.902 131 P CB 0.067 31.765 31.700 -0.004 0.000 0.789 132 Q N -0.049 119.751 119.800 0.000 0.000 2.300 132 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 132 Q C 0.469 176.473 176.000 0.007 0.000 1.109 132 Q CA 0.499 56.305 55.803 0.006 0.000 0.905 132 Q CB -0.422 28.318 28.738 0.004 0.000 1.280 132 Q HN 0.339 nan 8.270 nan 0.000 0.426 133 G N 2.112 110.922 108.800 0.017 0.000 2.309 133 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.183 133 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.183 133 G C 0.051 174.967 174.900 0.026 0.000 1.063 133 G CA -0.551 44.562 45.100 0.022 0.000 0.768 133 G HN 0.781 nan 8.290 nan 0.000 0.490 134 G N -1.997 106.827 108.800 0.040 0.000 2.434 134 G HA2 0.629 4.589 3.960 -0.000 0.000 0.330 134 G HA3 0.629 4.589 3.960 -0.000 0.000 0.330 134 G C 0.442 175.447 174.900 0.176 0.000 1.155 134 G CA -0.020 45.102 45.100 0.036 0.000 0.917 134 G HN 0.997 nan 8.290 nan 0.000 0.493 135 W N -1.196 120.102 121.300 -0.004 0.000 2.630 135 W HA -0.224 4.436 4.660 -0.000 0.000 0.194 135 W C 1.440 177.956 176.519 -0.004 0.000 0.646 135 W CA 0.111 57.453 57.345 -0.004 0.000 0.651 135 W CB -0.521 28.936 29.460 -0.004 0.000 1.264 135 W HN 0.941 nan 8.180 nan 0.000 0.367 136 G N 0.240 109.242 108.800 0.337 0.000 2.684 136 G HA2 0.090 4.049 3.960 -0.000 0.000 0.255 136 G HA3 0.090 4.049 3.960 -0.000 0.000 0.255 136 G C 0.398 175.343 174.900 0.074 0.000 1.219 136 G CA 0.353 45.519 45.100 0.110 0.000 0.901 136 G HN 0.610 nan 8.290 nan 0.000 0.548 137 Q N 0.036 119.859 119.800 0.037 0.000 2.082 137 Q HA -0.123 4.216 4.340 -0.000 0.000 0.211 137 Q C -0.673 175.339 176.000 0.020 0.000 1.002 137 Q CA 1.661 57.480 55.803 0.026 0.000 0.868 137 Q CB -1.678 27.066 28.738 0.010 0.000 0.931 137 Q HN 0.530 nan 8.270 nan 0.000 0.414 138 P HA 0.027 nan 4.420 nan 0.000 0.272 138 P C 0.275 177.582 177.300 0.012 0.000 1.240 138 P CA 0.001 63.099 63.100 -0.005 0.000 0.791 138 P CB 0.622 32.304 31.700 -0.030 0.000 0.978 139 Q N -0.017 119.791 119.800 0.014 0.000 1.742 139 Q HA -0.110 4.230 4.340 -0.000 0.000 0.336 139 Q C 0.169 176.189 176.000 0.034 0.000 0.966 139 Q CA 0.822 56.643 55.803 0.030 0.000 0.893 139 Q CB -0.225 28.526 28.738 0.022 0.000 0.927 139 Q HN 0.594 nan 8.270 nan 0.000 0.417 140 Q N -0.100 119.711 119.800 0.017 0.000 3.238 140 Q HA -0.111 4.228 4.340 -0.000 0.000 0.025 140 Q C -2.493 173.537 176.000 0.050 0.000 1.711 140 Q CA -0.317 55.495 55.803 0.015 0.000 0.239 140 Q CB -0.332 28.394 28.738 -0.021 0.000 0.585 140 Q HN 0.137 nan 8.270 nan 0.000 0.322 141 P HA -0.146 nan 4.420 nan 0.000 0.231 141 P C -1.130 176.225 177.300 0.091 0.000 1.048 141 P CA 1.253 64.388 63.100 0.058 0.000 0.925 141 P CB 0.045 31.776 31.700 0.052 0.000 0.852 142 Q N 2.513 122.359 119.800 0.076 0.000 2.468 142 Q HA 0.508 4.848 4.340 -0.000 0.000 0.263 142 Q C -0.582 175.447 176.000 0.048 0.000 0.979 142 Q CA -0.477 55.374 55.803 0.079 0.000 0.932 142 Q CB 1.050 29.863 28.738 0.125 0.000 1.462 142 Q HN 0.292 nan 8.270 nan 0.000 0.403 143 G N 0.790 109.609 108.800 0.031 0.000 2.313 143 G HA2 0.408 4.368 3.960 -0.000 0.000 0.250 143 G HA3 0.408 4.368 3.960 -0.000 0.000 0.250 143 G C 0.457 175.368 174.900 0.019 0.000 1.281 143 G CA 0.159 45.270 45.100 0.019 0.000 0.917 143 G HN 0.794 nan 8.290 nan 0.000 0.501 144 G N 0.481 109.292 108.800 0.018 0.000 3.079 144 G HA2 0.495 4.455 3.960 -0.000 0.000 0.233 144 G HA3 0.495 4.455 3.960 -0.000 0.000 0.233 144 G C 0.713 175.619 174.900 0.011 0.000 1.062 144 G CA 1.198 46.308 45.100 0.017 0.000 0.809 144 G HN 1.779 nan 8.290 nan 0.000 0.535 145 N N 0.000 118.705 118.700 0.008 0.000 1.763 145 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 145 N CA 0.000 53.053 53.050 0.005 0.000 0.885 145 N CB 0.000 38.489 38.487 0.003 0.000 1.341 145 N HN 0.000 nan 8.380 nan 0.000 0.667