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 1oez_1_W DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFRVHEF DATA SEQUENCE GDNTAGCTSA GPHFNXXXXX XXXXXXXERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDXXXXX XXXXXXXXXX XSRLACGVIG DATA SEQUENCE IAQ 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -1.677 112.905 114.554 0.047 0.000 2.975 2 T HA 0.405 4.756 4.350 0.001 0.000 0.261 2 T C 0.402 175.164 174.700 0.103 0.000 0.984 2 T CA 0.354 62.496 62.100 0.070 0.000 0.911 2 T CB 0.050 68.957 68.868 0.065 0.000 1.127 2 T HN 0.576 nan 8.240 nan 0.000 0.514 3 K N 0.728 121.184 120.400 0.093 0.000 2.464 3 K HA 0.820 5.140 4.320 0.001 0.000 0.253 3 K C -1.457 175.197 176.600 0.090 0.000 0.933 3 K CA -0.794 55.566 56.287 0.122 0.000 0.801 3 K CB 2.691 35.261 32.500 0.116 0.000 1.271 3 K HN 0.259 nan 8.250 nan 0.000 0.430 4 A N 1.223 124.123 122.820 0.133 0.000 2.594 4 A HA 0.826 5.147 4.320 0.001 0.000 0.291 4 A C -1.716 175.988 177.584 0.201 0.000 1.105 4 A CA -0.703 51.393 52.037 0.099 0.000 0.694 4 A CB 2.055 21.029 19.000 -0.044 0.000 1.291 4 A HN 0.397 nan 8.150 nan 0.000 0.410 5 V N -0.788 119.212 119.914 0.143 0.000 3.147 5 V HA 0.714 4.834 4.120 0.001 0.000 0.306 5 V C -1.476 174.692 176.094 0.125 0.000 1.209 5 V CA -0.256 62.113 62.300 0.114 0.000 1.023 5 V CB 1.868 33.691 31.823 -0.000 0.000 1.059 5 V HN 1.790 nan 8.190 nan 0.000 0.435 6 C N 4.895 124.261 119.300 0.111 0.000 2.608 6 C HA 0.772 5.232 4.460 0.001 0.000 0.325 6 C C -0.934 174.075 174.990 0.033 0.000 1.147 6 C CA -0.329 58.742 59.018 0.090 0.000 1.359 6 C CB 0.900 28.750 27.740 0.183 0.000 1.912 6 C HN 0.821 nan 8.230 nan 0.000 0.466 7 V N 7.393 127.314 119.914 0.013 0.000 2.350 7 V HA 0.387 4.507 4.120 0.001 0.000 0.276 7 V C 0.031 176.127 176.094 0.003 0.000 1.028 7 V CA -0.169 62.130 62.300 -0.001 0.000 0.860 7 V CB 1.088 32.905 31.823 -0.009 0.000 0.990 7 V HN 0.738 nan 8.190 nan 0.000 0.453 8 L N 6.083 127.310 121.223 0.007 0.000 2.292 8 L HA 0.613 4.953 4.340 0.001 0.000 0.284 8 L C 0.157 177.022 176.870 -0.008 0.000 1.065 8 L CA -0.026 54.818 54.840 0.006 0.000 0.806 8 L CB 0.916 42.993 42.059 0.030 0.000 1.175 8 L HN 0.568 nan 8.230 nan 0.000 0.431 9 K N 1.232 121.622 120.400 -0.016 0.000 2.556 9 K HA 0.796 5.116 4.320 0.001 0.000 0.274 9 K C -0.516 176.068 176.600 -0.028 0.000 0.966 9 K CA -0.767 55.507 56.287 -0.021 0.000 0.865 9 K CB 2.607 35.096 32.500 -0.019 0.000 1.444 9 K HN 0.704 nan 8.250 nan 0.000 0.433 10 G N -0.213 108.571 108.800 -0.028 0.000 2.846 10 G HA2 0.169 4.129 3.960 0.001 0.000 0.299 10 G HA3 0.169 4.129 3.960 0.001 0.000 0.299 10 G C -0.719 174.166 174.900 -0.024 0.000 1.242 10 G CA -0.350 44.731 45.100 -0.031 0.000 0.800 10 G HN 0.502 nan 8.290 nan 0.000 0.538 11 D N -0.262 120.125 120.400 -0.022 0.000 2.333 11 D HA 0.170 4.810 4.640 0.001 0.000 0.208 11 D C 1.507 177.798 176.300 -0.013 0.000 0.984 11 D CA 0.937 54.927 54.000 -0.016 0.000 0.873 11 D CB 0.592 41.384 40.800 -0.014 0.000 0.935 11 D HN 0.408 nan 8.370 nan 0.000 0.521 12 G N 0.936 109.727 108.800 -0.015 0.000 2.782 12 G HA2 0.315 4.276 3.960 0.001 0.000 0.201 12 G HA3 0.315 4.276 3.960 0.001 0.000 0.201 12 G C -1.688 173.202 174.900 -0.017 0.000 1.374 12 G CA -0.467 44.626 45.100 -0.013 0.000 1.039 12 G HN -0.072 nan 8.290 nan 0.000 0.576 13 P HA 0.189 nan 4.420 nan 0.000 0.255 13 P C 0.136 177.418 177.300 -0.030 0.000 1.248 13 P CA -0.161 62.927 63.100 -0.021 0.000 0.807 13 P CB 0.306 31.995 31.700 -0.018 0.000 1.150 14 V N 2.755 122.648 119.914 -0.036 0.000 2.479 14 V HA 0.124 4.244 4.120 0.001 0.000 0.281 14 V C 0.508 176.579 176.094 -0.038 0.000 1.031 14 V CA 0.469 62.739 62.300 -0.049 0.000 1.038 14 V CB -0.302 31.483 31.823 -0.063 0.000 0.981 14 V HN 0.315 nan 8.190 nan 0.000 0.478 15 Q N 4.176 123.954 119.800 -0.037 0.000 2.472 15 Q HA 0.840 5.180 4.340 0.001 0.000 0.281 15 Q C -0.561 175.422 176.000 -0.028 0.000 0.997 15 Q CA -0.726 55.060 55.803 -0.027 0.000 0.828 15 Q CB 2.657 31.380 28.738 -0.024 0.000 1.443 15 Q HN 0.804 nan 8.270 nan 0.000 0.390 16 G N 0.610 109.397 108.800 -0.020 0.000 2.349 16 G HA2 0.490 4.450 3.960 0.001 0.000 0.294 16 G HA3 0.490 4.450 3.960 0.001 0.000 0.294 16 G C -1.859 173.025 174.900 -0.026 0.000 1.380 16 G CA -0.883 44.202 45.100 -0.026 0.000 0.811 16 G HN 0.580 nan 8.290 nan 0.000 0.519 17 I N 0.698 121.238 120.570 -0.049 0.000 2.498 17 I HA 0.492 4.662 4.170 0.001 0.000 0.290 17 I C -0.779 175.258 176.117 -0.134 0.000 1.032 17 I CA -0.893 60.362 61.300 -0.075 0.000 1.073 17 I CB 2.007 39.957 38.000 -0.084 0.000 1.251 17 I HN 0.176 nan 8.210 nan 0.000 0.426 18 I N 5.011 125.492 120.570 -0.147 0.000 2.465 18 I HA 0.371 4.542 4.170 0.001 0.000 0.291 18 I C -0.570 175.260 176.117 -0.478 0.000 1.014 18 I CA -0.687 60.438 61.300 -0.292 0.000 1.093 18 I CB 1.692 39.614 38.000 -0.131 0.000 1.267 18 I HN 0.579 nan 8.210 nan 0.000 0.431 19 N N 5.288 123.473 118.700 -0.858 0.000 2.430 19 N HA 0.730 5.470 4.740 0.001 0.000 0.298 19 N C -1.310 173.604 175.510 -0.993 0.000 1.130 19 N CA -0.302 52.164 53.050 -0.973 0.000 0.894 19 N CB 1.651 39.043 38.487 -1.824 0.000 1.209 19 N HN 0.233 nan 8.380 nan 0.000 0.503 20 F N -0.245 119.536 119.950 -0.281 0.000 2.588 20 F HA 0.487 5.015 4.527 0.001 0.000 0.310 20 F C -0.069 175.822 175.800 0.151 0.000 1.082 20 F CA -0.741 57.266 58.000 0.011 0.000 0.929 20 F CB 2.140 41.146 39.000 0.011 0.000 1.254 20 F HN 0.345 nan 8.300 nan 0.000 0.455 21 E N 1.802 122.274 120.200 0.453 0.000 2.321 21 E HA 0.366 4.716 4.350 0.001 0.000 0.278 21 E C -1.916 174.830 176.600 0.244 0.000 0.902 21 E CA -0.680 55.930 56.400 0.349 0.000 0.758 21 E CB 2.275 32.222 29.700 0.412 0.000 1.213 21 E HN 0.723 nan 8.360 nan 0.000 0.426 22 Q N 4.303 124.205 119.800 0.170 0.000 2.483 22 Q HA 0.253 4.593 4.340 0.001 0.000 0.245 22 Q C -0.385 175.667 176.000 0.087 0.000 0.902 22 Q CA -0.315 55.561 55.803 0.121 0.000 0.767 22 Q CB 1.089 29.892 28.738 0.109 0.000 1.341 22 Q HN 0.581 nan 8.270 nan 0.000 0.453 23 K N 0.338 120.781 120.400 0.071 0.000 2.103 23 K HA -0.014 4.306 4.320 0.001 0.000 0.204 23 K C 0.172 176.797 176.600 0.041 0.000 1.052 23 K CA 0.800 57.118 56.287 0.052 0.000 0.945 23 K CB 0.440 32.963 32.500 0.039 0.000 0.722 23 K HN 0.248 nan 8.250 nan 0.000 0.443 24 E N -0.114 120.109 120.200 0.039 0.000 2.210 24 E HA 0.103 4.453 4.350 0.001 0.000 0.266 24 E C 0.448 177.066 176.600 0.029 0.000 0.883 24 E CA -0.300 56.118 56.400 0.029 0.000 0.761 24 E CB 1.858 31.572 29.700 0.022 0.000 1.156 24 E HN 0.310 nan 8.360 nan 0.000 0.412 25 S N 1.521 117.235 115.700 0.023 0.000 2.442 25 S HA -0.225 4.245 4.470 0.001 0.000 0.236 25 S C 1.775 176.383 174.600 0.012 0.000 1.007 25 S CA 1.597 59.809 58.200 0.020 0.000 0.965 25 S CB -0.667 62.542 63.200 0.015 0.000 0.773 25 S HN 0.698 nan 8.310 nan 0.000 0.504 26 N N 1.572 120.276 118.700 0.008 0.000 2.446 26 N HA 0.366 5.107 4.740 0.001 0.000 0.179 26 N C 0.945 176.461 175.510 0.009 0.000 1.054 26 N CA 0.580 53.629 53.050 -0.001 0.000 0.905 26 N CB -0.677 37.808 38.487 -0.005 0.000 0.973 26 N HN 0.718 nan 8.380 nan 0.000 0.448 27 G N 0.368 109.181 108.800 0.022 0.000 2.599 27 G HA2 0.481 4.441 3.960 0.001 0.000 0.264 27 G HA3 0.481 4.441 3.960 0.001 0.000 0.264 27 G C -2.554 172.375 174.900 0.048 0.000 1.200 27 G CA -0.804 44.315 45.100 0.031 0.000 0.896 27 G HN 0.233 nan 8.290 nan 0.000 0.536 28 P HA 0.111 nan 4.420 nan 0.000 0.266 28 P C -0.272 177.088 177.300 0.100 0.000 1.193 28 P CA -0.184 62.959 63.100 0.072 0.000 0.770 28 P CB 0.706 32.443 31.700 0.061 0.000 0.836 29 V N 4.005 124.000 119.914 0.134 0.000 2.394 29 V HA 0.215 4.335 4.120 0.001 0.000 0.282 29 V C 0.646 176.864 176.094 0.206 0.000 1.031 29 V CA -0.428 61.986 62.300 0.189 0.000 0.881 29 V CB 0.840 32.807 31.823 0.239 0.000 0.982 29 V HN 0.421 nan 8.190 nan 0.000 0.451 30 K N 3.221 123.757 120.400 0.227 0.000 2.144 30 K HA 0.727 5.047 4.320 0.001 0.000 0.270 30 K C -1.062 175.751 176.600 0.355 0.000 1.005 30 K CA -0.501 55.931 56.287 0.242 0.000 0.932 30 K CB 1.796 34.398 32.500 0.169 0.000 1.021 30 K HN 0.457 nan 8.250 nan 0.000 0.462 31 V N 2.748 122.847 119.914 0.309 0.000 2.668 31 V HA 0.515 4.635 4.120 0.001 0.000 0.304 31 V C -1.351 174.890 176.094 0.244 0.000 1.071 31 V CA -0.879 61.482 62.300 0.102 0.000 0.894 31 V CB 0.959 32.795 31.823 0.022 0.000 1.008 31 V HN 1.018 nan 8.190 nan 0.000 0.425 32 W N 3.429 124.621 121.300 -0.181 0.000 3.066 32 W HA 0.925 5.585 4.660 -0.000 0.000 0.330 32 W C -0.176 176.273 176.519 -0.116 0.000 1.253 32 W CA -0.032 57.245 57.345 -0.114 0.000 1.187 32 W CB 1.122 30.539 29.460 -0.072 0.000 1.434 32 W HN 1.152 nan 8.180 nan 0.000 0.572 33 G N 0.439 109.231 108.800 -0.013 0.000 2.373 33 G HA2 0.450 4.410 3.960 0.001 0.000 0.250 33 G HA3 0.450 4.410 3.960 0.001 0.000 0.250 33 G C -1.504 173.367 174.900 -0.048 0.000 1.304 33 G CA -0.219 44.807 45.100 -0.124 0.000 0.948 33 G HN 1.310 nan 8.290 nan 0.000 0.474 34 S N -0.960 114.696 115.700 -0.073 0.000 2.546 34 S HA 0.756 5.227 4.470 0.001 0.000 0.272 34 S C -1.307 173.252 174.600 -0.069 0.000 1.140 34 S CA -0.620 57.544 58.200 -0.059 0.000 0.920 34 S CB 1.063 64.245 63.200 -0.030 0.000 1.083 34 S HN 0.820 nan 8.310 nan 0.000 0.476 35 I N 4.475 124.996 120.570 -0.081 0.000 2.499 35 I HA 0.467 4.637 4.170 0.001 0.000 0.288 35 I C -0.286 175.786 176.117 -0.075 0.000 1.048 35 I CA -0.759 60.496 61.300 -0.075 0.000 1.062 35 I CB 2.183 40.125 38.000 -0.096 0.000 1.238 35 I HN 0.647 nan 8.210 nan 0.000 0.426 36 K N 3.207 123.570 120.400 -0.060 0.000 2.280 36 K HA 0.846 5.166 4.320 0.001 0.000 0.234 36 K C 0.586 177.148 176.600 -0.064 0.000 1.028 36 K CA -0.427 55.826 56.287 -0.057 0.000 0.882 36 K CB 1.753 34.230 32.500 -0.038 0.000 1.194 36 K HN 0.720 nan 8.250 nan 0.000 0.458 37 G N 0.168 108.935 108.800 -0.055 0.000 2.137 37 G HA2 -0.206 3.754 3.960 0.001 0.000 0.237 37 G HA3 -0.206 3.754 3.960 0.001 0.000 0.237 37 G C -0.393 174.462 174.900 -0.074 0.000 1.002 37 G CA 0.219 45.289 45.100 -0.051 0.000 0.702 37 G HN 0.345 nan 8.290 nan 0.000 0.515 38 L N 0.926 122.084 121.223 -0.108 0.000 2.352 38 L HA 0.677 5.017 4.340 0.001 0.000 0.269 38 L C 1.370 178.214 176.870 -0.043 0.000 1.034 38 L CA -0.511 54.217 54.840 -0.187 0.000 0.806 38 L CB 1.545 43.358 42.059 -0.409 0.000 1.244 38 L HN 0.322 nan 8.230 nan 0.000 0.447 39 T N -1.946 112.655 114.554 0.078 0.000 2.918 39 T HA 0.120 4.470 4.350 0.001 0.000 0.302 39 T C 0.011 174.846 174.700 0.225 0.000 1.045 39 T CA -0.740 61.455 62.100 0.159 0.000 1.114 39 T CB 0.968 69.942 68.868 0.175 0.000 0.965 39 T HN 0.650 nan 8.240 nan 0.000 0.540 40 E N 1.224 121.493 120.200 0.115 0.000 2.502 40 E HA 0.378 4.729 4.350 0.001 0.000 0.261 40 E C 0.792 177.449 176.600 0.095 0.000 0.974 40 E CA 0.761 57.215 56.400 0.089 0.000 0.936 40 E CB -0.542 29.186 29.700 0.046 0.000 0.926 40 E HN 1.158 nan 8.360 nan 0.000 0.459 41 G N 2.276 111.126 108.800 0.085 0.000 2.352 41 G HA2 -0.116 3.844 3.960 0.001 0.000 0.324 41 G HA3 -0.116 3.844 3.960 0.001 0.000 0.324 41 G C -1.530 173.393 174.900 0.038 0.000 1.249 41 G CA -0.558 44.561 45.100 0.032 0.000 1.053 41 G HN 0.468 nan 8.290 nan 0.000 0.492 42 L N 2.024 123.203 121.223 -0.074 0.000 2.305 42 L HA 0.598 4.938 4.340 0.001 0.000 0.281 42 L C 0.286 176.987 176.870 -0.281 0.000 1.085 42 L CA -0.352 54.442 54.840 -0.077 0.000 0.813 42 L CB 0.758 42.785 42.059 -0.053 0.000 1.157 42 L HN 0.611 nan 8.230 nan 0.000 0.436 43 H N 1.982 121.077 119.070 0.043 0.000 2.782 43 H HA 0.337 4.893 4.556 0.000 0.000 0.347 43 H C 0.132 175.539 175.328 0.133 0.000 1.038 43 H CA -0.761 55.339 56.048 0.087 0.000 1.255 43 H CB 1.841 31.651 29.762 0.081 0.000 1.623 43 H HN 0.740 nan 8.280 nan 0.000 0.525 44 G N 1.919 110.868 108.800 0.248 0.000 2.414 44 G HA2 0.161 4.121 3.960 0.001 0.000 0.236 44 G HA3 0.161 4.121 3.960 0.001 0.000 0.236 44 G C -0.934 174.213 174.900 0.411 0.000 1.293 44 G CA 0.118 45.354 45.100 0.226 0.000 0.869 44 G HN 0.369 nan 8.290 nan 0.000 0.556 45 F N 2.776 122.813 119.950 0.144 0.000 2.539 45 F HA 0.628 5.155 4.527 0.001 0.000 0.328 45 F C 0.117 175.991 175.800 0.124 0.000 1.148 45 F CA -1.211 56.885 58.000 0.159 0.000 0.940 45 F CB 1.396 40.460 39.000 0.107 0.000 1.194 45 F HN 0.433 nan 8.300 nan 0.000 0.438 46 R N 4.114 124.615 120.500 0.001 0.000 2.698 46 R HA 0.638 4.978 4.340 0.001 0.000 0.275 46 R C -1.745 174.540 176.300 -0.025 0.000 1.001 46 R CA -1.231 54.823 56.100 -0.076 0.000 0.896 46 R CB 2.598 32.803 30.300 -0.159 0.000 1.218 46 R HN 0.332 nan 8.270 nan 0.000 0.462 47 V N 3.215 123.091 119.914 -0.063 0.000 2.432 47 V HA 0.247 4.367 4.120 0.001 0.000 0.275 47 V C 0.206 176.311 176.094 0.017 0.000 1.043 47 V CA -0.293 62.007 62.300 -0.000 0.000 0.925 47 V CB 0.946 32.761 31.823 -0.012 0.000 0.985 47 V HN 0.597 nan 8.190 nan 0.000 0.466 48 H N 2.568 121.613 119.070 -0.041 0.000 2.525 48 H HA 0.252 4.808 4.556 0.000 0.000 0.340 48 H C 0.804 176.046 175.328 -0.142 0.000 1.168 48 H CA -0.480 55.555 56.048 -0.021 0.000 1.247 48 H CB 2.315 32.087 29.762 0.016 0.000 1.568 48 H HN 0.761 nan 8.280 nan 0.000 0.536 49 E N 1.789 121.904 120.200 -0.141 0.000 2.085 49 E HA -0.129 4.221 4.350 0.001 0.000 0.194 49 E C -0.459 175.802 176.600 -0.566 0.000 0.994 49 E CA 1.197 57.318 56.400 -0.466 0.000 0.801 49 E CB 0.227 29.448 29.700 -0.797 0.000 0.743 49 E HN 0.240 nan 8.360 nan 0.000 0.453 50 F N -0.647 119.308 119.950 0.008 0.000 2.443 50 F HA 0.414 4.942 4.527 0.001 0.000 0.335 50 F C 0.975 176.747 175.800 -0.046 0.000 1.104 50 F CA -0.765 57.218 58.000 -0.028 0.000 1.013 50 F CB 1.754 40.750 39.000 -0.007 0.000 1.136 50 F HN -0.132 nan 8.300 nan 0.000 0.470 51 G N 1.345 110.211 108.800 0.111 0.000 3.574 51 G HA2 0.066 4.026 3.960 0.001 0.000 0.262 51 G HA3 0.066 4.026 3.960 0.001 0.000 0.262 51 G C -0.697 174.228 174.900 0.041 0.000 1.231 51 G CA -0.143 44.975 45.100 0.030 0.000 1.608 51 G HN 0.511 nan 8.290 nan 0.000 0.628 52 D N 0.214 120.659 120.400 0.074 0.000 2.414 52 D HA 0.173 4.814 4.640 0.001 0.000 0.232 52 D C 0.182 176.491 176.300 0.016 0.000 1.070 52 D CA -0.504 53.516 54.000 0.032 0.000 0.839 52 D CB 0.560 41.373 40.800 0.021 0.000 1.079 52 D HN 0.230 nan 8.370 nan 0.000 0.521 53 N N 1.887 120.584 118.700 -0.004 0.000 2.351 53 N HA 0.001 4.742 4.740 0.001 0.000 0.254 53 N C 1.177 176.676 175.510 -0.017 0.000 1.241 53 N CA -0.034 53.008 53.050 -0.014 0.000 0.883 53 N CB 0.853 39.328 38.487 -0.020 0.000 1.202 53 N HN 0.389 nan 8.380 nan 0.000 0.512 54 T N -2.269 112.274 114.554 -0.018 0.000 2.881 54 T HA -0.081 4.269 4.350 0.001 0.000 0.270 54 T C 1.384 176.073 174.700 -0.019 0.000 1.068 54 T CA 0.770 62.858 62.100 -0.021 0.000 1.131 54 T CB 0.014 68.866 68.868 -0.026 0.000 0.871 54 T HN 0.134 nan 8.240 nan 0.000 0.479 55 A N 0.569 123.378 122.820 -0.018 0.000 2.793 55 A HA 0.741 5.062 4.320 0.001 0.000 0.301 55 A C 1.242 178.815 177.584 -0.018 0.000 1.172 55 A CA 0.037 52.064 52.037 -0.016 0.000 0.973 55 A CB -0.831 18.161 19.000 -0.014 0.000 1.164 55 A HN 1.121 nan 8.150 nan 0.000 0.542 56 G N -0.768 108.019 108.800 -0.022 0.000 2.539 56 G HA2 -0.332 3.628 3.960 0.001 0.000 0.256 56 G HA3 -0.332 3.628 3.960 0.001 0.000 0.256 56 G C 1.032 175.908 174.900 -0.040 0.000 1.233 56 G CA 0.011 45.093 45.100 -0.030 0.000 0.936 56 G HN 0.818 nan 8.290 nan 0.000 0.571 57 C N 0.234 119.499 119.300 -0.059 0.000 2.448 57 C HA 0.133 4.593 4.460 0.001 0.000 0.280 57 C C 3.140 178.082 174.990 -0.080 0.000 1.398 57 C CA 1.840 60.801 59.018 -0.095 0.000 1.774 57 C CB -1.564 26.092 27.740 -0.141 0.000 1.888 57 C HN 0.847 nan 8.230 nan 0.000 0.519 58 T N 1.781 116.311 114.554 -0.040 0.000 2.803 58 T HA -0.151 4.199 4.350 0.001 0.000 0.269 58 T C 1.873 176.586 174.700 0.021 0.000 1.052 58 T CA 2.007 64.103 62.100 -0.007 0.000 1.136 58 T CB -0.355 68.513 68.868 0.001 0.000 0.864 58 T HN 0.785 nan 8.240 nan 0.000 0.467 59 S N 1.158 116.867 115.700 0.015 0.000 2.607 59 S HA 0.315 4.785 4.470 0.001 0.000 0.224 59 S C 2.070 176.735 174.600 0.108 0.000 0.969 59 S CA 0.362 58.585 58.200 0.039 0.000 0.927 59 S CB -0.260 62.943 63.200 0.004 0.000 0.772 59 S HN 0.477 nan 8.310 nan 0.000 0.533 60 A N 1.383 124.253 122.820 0.083 0.000 2.168 60 A HA 0.514 4.835 4.320 0.001 0.000 0.215 60 A C 1.568 179.314 177.584 0.270 0.000 1.152 60 A CA 0.583 52.699 52.037 0.132 0.000 0.716 60 A CB -1.264 17.716 19.000 -0.033 0.000 0.794 60 A HN 1.391 nan 8.150 nan 0.000 0.465 61 G N -0.701 108.273 108.800 0.290 0.000 2.645 61 G HA2 -0.161 3.799 3.960 0.001 0.000 0.239 61 G HA3 -0.161 3.799 3.960 0.001 0.000 0.239 61 G C -2.530 172.539 174.900 0.281 0.000 1.331 61 G CA -0.220 45.078 45.100 0.330 0.000 0.890 61 G HN 0.475 nan 8.290 nan 0.000 0.572 62 P HA 0.296 nan 4.420 nan 0.000 0.293 62 P C -0.103 177.141 177.300 -0.093 0.000 1.304 62 P CA -0.470 62.629 63.100 -0.002 0.000 0.767 62 P CB 0.276 31.907 31.700 -0.115 0.000 1.247 63 H N -1.031 117.767 119.070 -0.452 0.000 2.928 63 H HA 0.038 4.594 4.556 0.000 0.000 0.338 63 H C -0.041 175.061 175.328 -0.378 0.000 1.047 63 H CA -0.559 55.132 56.048 -0.595 0.000 1.435 63 H CB -0.015 29.298 29.762 -0.747 0.000 1.428 63 H HN 0.287 nan 8.280 nan 0.000 0.590 64 F N 2.717 122.509 119.950 -0.262 0.000 2.506 64 F HA 0.297 4.825 4.527 0.000 0.000 0.371 64 F C 0.212 175.929 175.800 -0.139 0.000 1.078 64 F CA 0.066 57.937 58.000 -0.216 0.000 1.195 64 F CB -0.710 38.175 39.000 -0.192 0.000 1.099 64 F HN 0.817 nan 8.300 nan 0.000 0.548 79 R N 2.046 122.287 120.500 -0.430 0.000 2.512 79 R HA 0.405 4.745 4.340 0.001 0.000 0.291 79 R C -1.699 174.311 176.300 -0.482 0.000 1.097 79 R CA -0.442 55.455 56.100 -0.338 0.000 0.940 79 R CB 0.860 31.060 30.300 -0.165 0.000 1.198 79 R HN 0.561 nan 8.270 nan 0.000 0.429 80 H N 1.631 120.669 119.070 -0.053 0.000 2.567 80 H HA 0.229 4.785 4.556 0.000 0.000 0.345 80 H C 1.233 176.458 175.328 -0.173 0.000 1.169 80 H CA -0.827 55.150 56.048 -0.119 0.000 1.227 80 H CB 1.927 31.646 29.762 -0.070 0.000 1.607 80 H HN 0.196 nan 8.280 nan 0.000 0.534 81 V N 1.389 121.191 119.914 -0.186 0.000 2.278 81 V HA -0.252 3.869 4.120 0.001 0.000 0.251 81 V C 2.258 178.289 176.094 -0.105 0.000 1.062 81 V CA 2.550 64.685 62.300 -0.276 0.000 1.038 81 V CB -0.814 30.584 31.823 -0.709 0.000 0.646 81 V HN 1.088 nan 8.190 nan 0.000 0.447 82 G N -0.815 107.950 108.800 -0.058 0.000 2.848 82 G HA2 -0.086 3.874 3.960 0.001 0.000 0.208 82 G HA3 -0.086 3.874 3.960 0.001 0.000 0.208 82 G C 0.238 175.103 174.900 -0.058 0.000 1.152 82 G CA 0.009 45.134 45.100 0.042 0.000 0.789 82 G HN 0.462 nan 8.290 nan 0.000 0.531 83 D N 0.975 121.342 120.400 -0.055 0.000 2.508 83 D HA 0.175 4.816 4.640 0.001 0.000 0.224 83 D C 1.231 177.527 176.300 -0.007 0.000 1.171 83 D CA -0.378 53.574 54.000 -0.079 0.000 1.006 83 D CB 1.223 41.999 40.800 -0.041 0.000 1.073 83 D HN -0.096 nan 8.370 nan 0.000 0.513 84 L N 1.131 122.366 121.223 0.020 0.000 2.362 84 L HA 0.092 4.433 4.340 0.001 0.000 0.219 84 L C 1.783 178.742 176.870 0.149 0.000 1.134 84 L CA 0.871 55.777 54.840 0.111 0.000 0.807 84 L CB -1.144 41.010 42.059 0.159 0.000 0.927 84 L HN 0.598 nan 8.230 nan 0.000 0.447 85 G N -1.364 107.507 108.800 0.119 0.000 2.545 85 G HA2 -0.187 3.774 3.960 0.001 0.000 0.211 85 G HA3 -0.187 3.774 3.960 0.001 0.000 0.211 85 G C -0.355 174.633 174.900 0.147 0.000 1.167 85 G CA -0.365 44.800 45.100 0.108 0.000 1.151 85 G HN 0.159 nan 8.290 nan 0.000 0.581 86 N N 0.064 118.840 118.700 0.125 0.000 2.240 86 N HA 0.650 5.390 4.740 0.001 0.000 0.302 86 N C -0.058 175.481 175.510 0.047 0.000 1.106 86 N CA 0.261 53.377 53.050 0.111 0.000 0.778 86 N CB 2.364 40.889 38.487 0.062 0.000 1.431 86 N HN 1.280 nan 8.380 nan 0.000 0.479 87 V N -1.360 118.550 119.914 -0.007 0.000 2.834 87 V HA 0.730 4.850 4.120 0.001 0.000 0.313 87 V C 0.095 176.184 176.094 -0.009 0.000 1.060 87 V CA -0.370 61.849 62.300 -0.134 0.000 0.989 87 V CB 1.597 33.194 31.823 -0.377 0.000 1.041 87 V HN 0.560 nan 8.190 nan 0.000 0.459 88 T N 3.045 117.584 114.554 -0.024 0.000 2.791 88 T HA 0.741 5.091 4.350 0.001 0.000 0.288 88 T C -0.009 174.701 174.700 0.016 0.000 0.999 88 T CA 0.095 62.208 62.100 0.022 0.000 0.952 88 T CB 1.130 70.002 68.868 0.005 0.000 0.938 88 T HN 1.302 nan 8.240 nan 0.000 0.444 89 A N 3.650 126.509 122.820 0.065 0.000 2.301 89 A HA 0.621 4.942 4.320 0.001 0.000 0.298 89 A C 0.391 177.993 177.584 0.031 0.000 1.185 89 A CA -0.848 51.209 52.037 0.033 0.000 0.830 89 A CB 0.258 19.285 19.000 0.044 0.000 1.112 89 A HN 0.854 nan 8.150 nan 0.000 0.508 90 D N 1.457 121.862 120.400 0.010 0.000 2.440 90 D HA 0.073 4.713 4.640 0.001 0.000 0.269 90 D C 1.077 177.384 176.300 0.012 0.000 1.249 90 D CA -0.211 53.794 54.000 0.009 0.000 1.055 90 D CB 0.367 41.168 40.800 0.001 0.000 1.104 90 D HN 0.539 nan 8.370 nan 0.000 0.561 91 K N -1.075 119.330 120.400 0.009 0.000 2.442 91 K HA -0.116 4.205 4.320 0.001 0.000 0.198 91 K C 0.045 176.650 176.600 0.007 0.000 1.044 91 K CA 1.063 57.356 56.287 0.010 0.000 0.948 91 K CB -0.140 32.365 32.500 0.008 0.000 0.762 91 K HN 0.208 nan 8.250 nan 0.000 0.472 92 D N 0.429 120.831 120.400 0.003 0.000 2.349 92 D HA 0.067 4.707 4.640 0.001 0.000 0.214 92 D C 0.879 177.176 176.300 -0.004 0.000 1.063 92 D CA 0.868 54.867 54.000 -0.001 0.000 0.847 92 D CB 0.835 41.633 40.800 -0.004 0.000 0.933 92 D HN 0.514 nan 8.370 nan 0.000 0.513 93 G N 0.594 109.392 108.800 -0.003 0.000 2.141 93 G HA2 -0.250 3.710 3.960 0.001 0.000 0.242 93 G HA3 -0.250 3.710 3.960 0.001 0.000 0.242 93 G C 0.187 175.068 174.900 -0.033 0.000 0.982 93 G CA 0.060 45.152 45.100 -0.013 0.000 0.662 93 G HN 0.256 nan 8.290 nan 0.000 0.527 94 V N 0.719 120.617 119.914 -0.026 0.000 2.398 94 V HA 0.783 4.903 4.120 0.001 0.000 0.286 94 V C 0.577 176.646 176.094 -0.041 0.000 1.026 94 V CA -0.162 62.116 62.300 -0.037 0.000 0.868 94 V CB 1.669 33.477 31.823 -0.026 0.000 0.982 94 V HN 1.147 nan 8.190 nan 0.000 0.443 95 A N 3.708 126.488 122.820 -0.066 0.000 2.256 95 A HA 0.569 4.889 4.320 0.001 0.000 0.317 95 A C -0.381 177.152 177.584 -0.085 0.000 1.318 95 A CA -0.596 51.393 52.037 -0.080 0.000 0.894 95 A CB 0.167 19.092 19.000 -0.126 0.000 1.165 95 A HN 0.757 nan 8.150 nan 0.000 0.525 96 D N 2.008 122.372 120.400 -0.059 0.000 2.277 96 D HA 0.389 5.029 4.640 0.001 0.000 0.249 96 D C -0.375 175.889 176.300 -0.061 0.000 1.134 96 D CA 0.337 54.312 54.000 -0.042 0.000 0.863 96 D CB 1.824 42.616 40.800 -0.014 0.000 1.143 96 D HN 0.200 nan 8.370 nan 0.000 0.458 97 V N 1.674 121.551 119.914 -0.062 0.000 2.513 97 V HA 0.507 4.628 4.120 0.001 0.000 0.299 97 V C 0.179 176.293 176.094 0.032 0.000 1.035 97 V CA -0.463 61.787 62.300 -0.084 0.000 0.889 97 V CB 1.864 33.569 31.823 -0.197 0.000 0.988 97 V HN 0.511 nan 8.190 nan 0.000 0.440 98 S N 5.501 121.222 115.700 0.036 0.000 2.536 98 S HA 0.640 5.110 4.470 0.001 0.000 0.246 98 S C -0.986 173.655 174.600 0.067 0.000 1.077 98 S CA -0.545 57.703 58.200 0.080 0.000 1.091 98 S CB 0.216 63.441 63.200 0.041 0.000 1.148 98 S HN 0.749 nan 8.310 nan 0.000 0.447 99 I N 0.092 120.725 120.570 0.104 0.000 3.095 99 I HA 0.708 4.878 4.170 0.001 0.000 0.310 99 I C -1.131 175.054 176.117 0.114 0.000 1.196 99 I CA -0.960 60.399 61.300 0.098 0.000 0.985 99 I CB 2.318 40.389 38.000 0.118 0.000 1.250 99 I HN 0.371 nan 8.210 nan 0.000 0.446 100 E N 2.181 122.437 120.200 0.094 0.000 2.187 100 E HA 0.363 4.713 4.350 0.001 0.000 0.268 100 E C -1.691 174.971 176.600 0.103 0.000 0.896 100 E CA -0.589 55.870 56.400 0.097 0.000 0.766 100 E CB 2.367 32.105 29.700 0.063 0.000 1.142 100 E HN 0.529 nan 8.360 nan 0.000 0.408 101 D N 1.611 122.085 120.400 0.123 0.000 2.696 101 D HA 0.109 4.750 4.640 0.001 0.000 0.251 101 D C -0.413 175.953 176.300 0.110 0.000 1.188 101 D CA -0.374 53.698 54.000 0.120 0.000 0.876 101 D CB 1.527 42.419 40.800 0.152 0.000 1.334 101 D HN 0.408 nan 8.370 nan 0.000 0.540 102 S N 1.829 117.581 115.700 0.086 0.000 2.588 102 S HA 0.184 4.654 4.470 0.001 0.000 0.245 102 S C 0.977 175.627 174.600 0.082 0.000 1.021 102 S CA -0.342 57.903 58.200 0.076 0.000 1.006 102 S CB 0.502 63.733 63.200 0.052 0.000 0.830 102 S HN 0.253 nan 8.310 nan 0.000 0.468 103 V N 1.482 121.462 119.914 0.110 0.000 2.806 103 V HA 0.303 4.424 4.120 0.001 0.000 0.239 103 V C 1.217 177.447 176.094 0.226 0.000 1.113 103 V CA 0.381 62.772 62.300 0.150 0.000 1.137 103 V CB -0.207 31.678 31.823 0.103 0.000 0.865 103 V HN 0.738 nan 8.190 nan 0.000 0.482 104 I N -1.211 119.465 120.570 0.177 0.000 3.138 104 I HA 0.549 4.720 4.170 0.001 0.000 0.288 104 I C 0.159 176.384 176.117 0.181 0.000 1.148 104 I CA 0.361 61.781 61.300 0.201 0.000 1.315 104 I CB 0.966 39.068 38.000 0.171 0.000 1.426 104 I HN 0.128 nan 8.210 nan 0.000 0.615 105 S N 1.632 117.433 115.700 0.169 0.000 2.607 105 S HA 0.557 5.028 4.470 0.001 0.000 0.273 105 S C -0.122 174.512 174.600 0.057 0.000 1.148 105 S CA -0.883 57.385 58.200 0.112 0.000 0.833 105 S CB 1.632 64.895 63.200 0.106 0.000 1.130 105 S HN 0.696 nan 8.310 nan 0.000 0.470 106 L N 2.231 123.476 121.223 0.036 0.000 2.667 106 L HA 0.368 4.708 4.340 0.001 0.000 0.232 106 L C 0.334 177.203 176.870 -0.001 0.000 1.138 106 L CA -0.035 54.799 54.840 -0.010 0.000 0.921 106 L CB 0.123 42.186 42.059 0.007 0.000 1.180 106 L HN 0.692 nan 8.230 nan 0.000 0.487 107 S N -1.876 113.838 115.700 0.023 0.000 2.615 107 S HA 0.806 5.276 4.470 0.001 0.000 0.269 107 S C -0.013 174.611 174.600 0.040 0.000 1.161 107 S CA -0.148 58.065 58.200 0.022 0.000 0.817 107 S CB 2.037 65.248 63.200 0.017 0.000 1.131 107 S HN 0.301 nan 8.310 nan 0.000 0.467 108 G N 1.369 110.190 108.800 0.036 0.000 2.645 108 G HA2 -0.198 3.763 3.960 0.001 0.000 0.239 108 G HA3 -0.198 3.763 3.960 0.001 0.000 0.239 108 G C -0.006 174.949 174.900 0.093 0.000 1.331 108 G CA 0.576 45.703 45.100 0.045 0.000 0.890 108 G HN 0.801 nan 8.290 nan 0.000 0.572 109 D N -0.300 120.166 120.400 0.111 0.000 2.178 109 D HA -0.032 4.608 4.640 0.001 0.000 0.201 109 D C 1.732 178.251 176.300 0.365 0.000 0.980 109 D CA 1.474 55.594 54.000 0.200 0.000 0.842 109 D CB -0.215 40.703 40.800 0.195 0.000 0.948 109 D HN 0.621 nan 8.370 nan 0.000 0.472 110 H N -0.794 118.346 119.070 0.116 0.000 2.567 110 H HA 0.161 4.717 4.556 0.001 0.000 0.294 110 H C 0.355 175.851 175.328 0.281 0.000 1.050 110 H CA -0.800 55.361 56.048 0.189 0.000 1.168 110 H CB 0.208 30.020 29.762 0.082 0.000 1.422 110 H HN 0.040 nan 8.280 nan 0.000 0.562 111 C N 2.171 121.638 119.300 0.278 0.000 2.653 111 C HA 0.040 4.501 4.460 0.001 0.000 0.421 111 C C 2.022 176.959 174.990 -0.089 0.000 1.334 111 C CA -0.257 58.813 59.018 0.086 0.000 1.885 111 C CB -1.102 26.651 27.740 0.021 0.000 2.645 111 C HN 0.688 nan 8.230 nan 0.000 0.601 112 I N 4.570 125.032 120.570 -0.180 0.000 3.956 112 I HA 0.337 4.507 4.170 0.001 0.000 0.333 112 I C 0.179 176.079 176.117 -0.363 0.000 1.302 112 I CA -0.282 60.786 61.300 -0.385 0.000 1.122 112 I CB -0.448 37.348 38.000 -0.339 0.000 1.013 112 I HN 0.339 nan 8.210 nan 0.000 0.405 113 I N 3.657 124.071 120.570 -0.261 0.000 2.683 113 I HA 0.149 4.320 4.170 0.001 0.000 0.286 113 I C 1.571 177.572 176.117 -0.194 0.000 1.175 113 I CA 1.121 62.291 61.300 -0.216 0.000 1.429 113 I CB -0.161 37.758 38.000 -0.136 0.000 1.371 113 I HN 0.601 nan 8.210 nan 0.000 0.569 114 G N 6.043 114.742 108.800 -0.168 0.000 2.159 114 G HA2 -0.262 3.698 3.960 0.001 0.000 0.256 114 G HA3 -0.262 3.698 3.960 0.001 0.000 0.256 114 G C 0.640 175.457 174.900 -0.139 0.000 0.977 114 G CA -0.044 44.982 45.100 -0.123 0.000 0.652 114 G HN 0.585 nan 8.290 nan 0.000 0.531 115 R N -0.639 119.733 120.500 -0.214 0.000 2.730 115 R HA 0.726 5.066 4.340 0.001 0.000 0.228 115 R C -0.367 175.845 176.300 -0.148 0.000 1.312 115 R CA -0.272 55.694 56.100 -0.224 0.000 1.093 115 R CB 0.634 30.673 30.300 -0.434 0.000 1.583 115 R HN 0.117 nan 8.270 nan 0.000 0.535 116 T N 1.396 115.891 114.554 -0.099 0.000 2.829 116 T HA 0.349 4.699 4.350 0.001 0.000 0.280 116 T C -1.106 173.574 174.700 -0.033 0.000 0.999 116 T CA -0.607 61.461 62.100 -0.053 0.000 0.983 116 T CB 1.281 70.133 68.868 -0.027 0.000 0.968 116 T HN 0.144 nan 8.240 nan 0.000 0.446 117 L N 4.702 125.902 121.223 -0.039 0.000 2.289 117 L HA 0.759 5.099 4.340 0.001 0.000 0.285 117 L C -1.066 175.779 176.870 -0.040 0.000 1.049 117 L CA -0.251 54.560 54.840 -0.049 0.000 0.804 117 L CB 1.014 43.060 42.059 -0.021 0.000 1.195 117 L HN 0.440 nan 8.230 nan 0.000 0.428 118 V N 5.382 125.284 119.914 -0.020 0.000 2.709 118 V HA 0.507 4.628 4.120 0.001 0.000 0.308 118 V C -0.763 175.374 176.094 0.073 0.000 1.062 118 V CA -0.801 61.468 62.300 -0.052 0.000 0.901 118 V CB 2.059 33.752 31.823 -0.218 0.000 1.003 118 V HN 0.567 nan 8.190 nan 0.000 0.425 119 V N 4.654 124.601 119.914 0.057 0.000 2.435 119 V HA 0.581 4.702 4.120 0.001 0.000 0.290 119 V C -0.476 175.646 176.094 0.047 0.000 1.030 119 V CA -0.164 62.258 62.300 0.203 0.000 0.881 119 V CB 1.317 33.269 31.823 0.216 0.000 0.983 119 V HN 0.913 nan 8.190 nan 0.000 0.445 120 H N 3.843 123.037 119.070 0.207 0.000 2.502 120 H HA 0.290 4.846 4.556 0.000 0.000 0.338 120 H C 0.584 176.075 175.328 0.272 0.000 1.155 120 H CA -0.010 56.154 56.048 0.193 0.000 1.237 120 H CB 2.230 32.102 29.762 0.183 0.000 1.534 120 H HN 0.856 nan 8.280 nan 0.000 0.523 121 E N 1.590 121.978 120.200 0.314 0.000 2.085 121 E HA -0.152 4.198 4.350 0.001 0.000 0.194 121 E C -0.265 176.457 176.600 0.202 0.000 0.994 121 E CA 1.335 57.902 56.400 0.279 0.000 0.801 121 E CB 0.364 30.163 29.700 0.165 0.000 0.743 121 E HN 0.297 nan 8.360 nan 0.000 0.453 122 K N -0.363 120.130 120.400 0.155 0.000 2.221 122 K HA 0.491 4.811 4.320 0.001 0.000 0.243 122 K C -0.920 175.687 176.600 0.011 0.000 0.968 122 K CA -0.208 56.093 56.287 0.024 0.000 0.846 122 K CB 1.833 34.357 32.500 0.040 0.000 1.141 122 K HN 0.170 nan 8.250 nan 0.000 0.434 123 A N 0.729 123.514 122.820 -0.058 0.000 2.466 123 A HA 0.333 4.653 4.320 0.001 0.000 0.238 123 A C -0.039 177.546 177.584 0.001 0.000 1.074 123 A CA 0.446 52.464 52.037 -0.031 0.000 0.774 123 A CB -0.610 18.361 19.000 -0.049 0.000 1.015 123 A HN 0.824 nan 8.150 nan 0.000 0.498 124 D N 0.328 120.736 120.400 0.013 0.000 2.304 124 D HA 0.476 5.116 4.640 0.001 0.000 0.250 124 D C 0.127 176.432 176.300 0.008 0.000 1.107 124 D CA 0.330 54.334 54.000 0.006 0.000 0.885 124 D CB 0.524 41.331 40.800 0.011 0.000 1.192 124 D HN 1.070 nan 8.370 nan 0.000 0.436 143 R N 3.911 124.376 120.500 -0.057 0.000 2.196 143 R HA 0.422 4.762 4.340 0.001 0.000 0.340 143 R C 0.835 177.057 176.300 -0.131 0.000 1.043 143 R CA -0.369 55.593 56.100 -0.231 0.000 0.883 143 R CB 0.522 30.664 30.300 -0.263 0.000 1.078 143 R HN 0.593 nan 8.270 nan 0.000 0.462 144 L N 1.501 122.660 121.223 -0.106 0.000 2.162 144 L HA 0.189 4.529 4.340 0.001 0.000 0.205 144 L C 0.885 177.718 176.870 -0.061 0.000 1.086 144 L CA 0.657 55.466 54.840 -0.052 0.000 0.778 144 L CB 0.021 42.065 42.059 -0.025 0.000 0.928 144 L HN 0.599 nan 8.230 nan 0.000 0.446 145 A N -1.159 121.617 122.820 -0.074 0.000 2.606 145 A HA 0.655 4.975 4.320 0.001 0.000 0.293 145 A C -1.235 176.310 177.584 -0.066 0.000 1.082 145 A CA -0.438 51.566 52.037 -0.055 0.000 0.685 145 A CB 1.446 20.427 19.000 -0.031 0.000 1.284 145 A HN 0.255 nan 8.150 nan 0.000 0.408 146 C N -1.077 118.191 119.300 -0.053 0.000 3.306 146 C HA 1.033 5.494 4.460 0.001 0.000 0.335 146 C C -0.013 174.957 174.990 -0.033 0.000 1.382 146 C CA 0.084 59.068 59.018 -0.057 0.000 1.254 146 C CB 1.176 28.853 27.740 -0.106 0.000 1.555 146 C HN 2.534 nan 8.230 nan 0.000 0.463 147 G N 0.055 108.839 108.800 -0.026 0.000 2.646 147 G HA2 0.633 4.594 3.960 0.001 0.000 0.291 147 G HA3 0.633 4.594 3.960 0.001 0.000 0.291 147 G C -1.668 173.218 174.900 -0.023 0.000 1.445 147 G CA -0.437 44.653 45.100 -0.018 0.000 0.814 147 G HN 1.382 nan 8.290 nan 0.000 0.495 148 V N 1.059 120.957 119.914 -0.026 0.000 2.546 148 V HA 0.320 4.440 4.120 0.001 0.000 0.284 148 V C 0.467 176.533 176.094 -0.047 0.000 1.050 148 V CA -0.338 61.937 62.300 -0.041 0.000 0.981 148 V CB 1.311 33.112 31.823 -0.037 0.000 0.990 148 V HN 0.537 nan 8.190 nan 0.000 0.474 149 I N 4.318 124.834 120.570 -0.090 0.000 2.379 149 I HA 0.444 4.615 4.170 0.001 0.000 0.290 149 I C 0.948 176.995 176.117 -0.116 0.000 1.063 149 I CA 0.567 61.792 61.300 -0.125 0.000 1.351 149 I CB 0.676 38.503 38.000 -0.289 0.000 1.410 149 I HN 0.746 nan 8.210 nan 0.000 0.505 150 G N 6.443 115.204 108.800 -0.065 0.000 2.454 150 G HA2 0.663 4.623 3.960 0.001 0.000 0.329 150 G HA3 0.663 4.623 3.960 0.001 0.000 0.329 150 G C -0.431 174.445 174.900 -0.040 0.000 1.177 150 G CA -0.818 44.251 45.100 -0.051 0.000 0.951 150 G HN 0.460 nan 8.290 nan 0.000 0.485 151 I N 1.211 121.760 120.570 -0.034 0.000 2.618 151 I HA 0.297 4.467 4.170 0.001 0.000 0.284 151 I C 0.953 177.072 176.117 0.002 0.000 1.146 151 I CA 0.277 61.568 61.300 -0.016 0.000 1.425 151 I CB 0.970 38.962 38.000 -0.014 0.000 1.383 151 I HN 0.508 nan 8.210 nan 0.000 0.562 152 A N 6.381 129.212 122.820 0.019 0.000 2.350 152 A HA 0.543 4.864 4.320 0.001 0.000 0.318 152 A C -0.435 177.169 177.584 0.034 0.000 1.132 152 A CA -0.566 51.487 52.037 0.026 0.000 0.811 152 A CB 1.435 20.454 19.000 0.032 0.000 1.313 152 A HN 0.711 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481