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 3ecu_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLXXX XXXXXXXXRH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADXXXXXX XXXXXXXXXX GSRLAcGVIG 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 52.047 52.037 0.017 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 T N -1.576 113.005 114.554 0.046 0.000 3.086 2 T HA 0.407 4.757 4.350 -0.001 0.000 0.250 2 T C 0.416 175.175 174.700 0.098 0.000 1.074 2 T CA 0.560 62.702 62.100 0.069 0.000 0.988 2 T CB -0.185 68.724 68.868 0.068 0.000 0.988 2 T HN 0.581 nan 8.240 nan 0.000 0.530 3 K N 0.171 120.620 120.400 0.083 0.000 2.557 3 K HA 0.714 5.033 4.320 -0.001 0.000 0.261 3 K C -1.622 175.016 176.600 0.063 0.000 0.932 3 K CA -0.597 55.752 56.287 0.104 0.000 0.829 3 K CB 2.629 35.190 32.500 0.101 0.000 1.358 3 K HN 0.218 nan 8.250 nan 0.000 0.430 4 A N 1.263 124.135 122.820 0.086 0.000 2.583 4 A HA 0.899 5.219 4.320 -0.001 0.000 0.289 4 A C -1.670 175.993 177.584 0.131 0.000 1.151 4 A CA -0.669 51.392 52.037 0.039 0.000 0.695 4 A CB 2.064 20.981 19.000 -0.137 0.000 1.290 4 A HN 0.365 nan 8.150 nan 0.000 0.419 5 V N -1.500 118.476 119.914 0.104 0.000 3.242 5 V HA 0.674 4.794 4.120 -0.001 0.000 0.298 5 V C -1.663 174.497 176.094 0.109 0.000 1.352 5 V CA -0.057 62.302 62.300 0.098 0.000 1.052 5 V CB 1.912 33.742 31.823 0.012 0.000 1.101 5 V HN 1.876 nan 8.190 nan 0.000 0.446 6 C N 3.829 123.194 119.300 0.108 0.000 2.931 6 C HA 0.766 5.226 4.460 -0.001 0.000 0.370 6 C C -1.324 173.697 174.990 0.051 0.000 1.071 6 C CA -0.274 58.804 59.018 0.100 0.000 1.266 6 C CB 0.891 28.755 27.740 0.206 0.000 1.691 6 C HN 0.842 nan 8.230 nan 0.000 0.511 7 V N 6.831 126.764 119.914 0.031 0.000 2.384 7 V HA 0.506 4.625 4.120 -0.001 0.000 0.287 7 V C -0.183 175.925 176.094 0.024 0.000 1.020 7 V CA -0.299 62.012 62.300 0.018 0.000 0.850 7 V CB 1.446 33.273 31.823 0.007 0.000 0.987 7 V HN 0.743 nan 8.190 nan 0.000 0.436 8 L N 5.690 126.931 121.223 0.030 0.000 2.322 8 L HA 0.702 5.042 4.340 -0.001 0.000 0.279 8 L C 0.014 176.889 176.870 0.009 0.000 1.036 8 L CA -0.243 54.614 54.840 0.029 0.000 0.807 8 L CB 1.246 43.340 42.059 0.058 0.000 1.226 8 L HN 0.567 nan 8.230 nan 0.000 0.433 9 K N 1.132 121.530 120.400 -0.003 0.000 2.575 9 K HA 0.792 5.112 4.320 -0.001 0.000 0.279 9 K C -0.698 175.889 176.600 -0.021 0.000 0.969 9 K CA -0.876 55.404 56.287 -0.012 0.000 0.868 9 K CB 2.524 35.018 32.500 -0.010 0.000 1.457 9 K HN 0.738 nan 8.250 nan 0.000 0.426 10 G N -0.132 108.653 108.800 -0.026 0.000 2.731 10 G HA2 0.177 4.136 3.960 -0.001 0.000 0.309 10 G HA3 0.177 4.136 3.960 -0.001 0.000 0.309 10 G C -0.716 174.167 174.900 -0.028 0.000 1.273 10 G CA -0.447 44.632 45.100 -0.034 0.000 0.798 10 G HN 0.474 nan 8.290 nan 0.000 0.509 11 D N -0.192 120.191 120.400 -0.029 0.000 2.269 11 D HA 0.109 4.748 4.640 -0.001 0.000 0.208 11 D C 1.604 177.892 176.300 -0.020 0.000 0.963 11 D CA 1.267 55.253 54.000 -0.023 0.000 0.864 11 D CB 0.110 40.897 40.800 -0.022 0.000 0.936 11 D HN 0.449 nan 8.370 nan 0.000 0.505 12 G N 0.773 109.559 108.800 -0.023 0.000 2.641 12 G HA2 0.292 4.252 3.960 -0.001 0.000 0.239 12 G HA3 0.292 4.252 3.960 -0.001 0.000 0.239 12 G C -1.585 173.303 174.900 -0.021 0.000 1.402 12 G CA -0.521 44.567 45.100 -0.021 0.000 1.046 12 G HN -0.066 nan 8.290 nan 0.000 0.565 13 P HA 0.085 nan 4.420 nan 0.000 0.236 13 P C 0.387 177.673 177.300 -0.024 0.000 1.177 13 P CA -0.009 63.080 63.100 -0.019 0.000 0.773 13 P CB 0.150 31.840 31.700 -0.016 0.000 0.878 14 V N 2.446 122.339 119.914 -0.035 0.000 2.540 14 V HA 0.032 4.152 4.120 -0.001 0.000 0.297 14 V C 0.424 176.503 176.094 -0.026 0.000 1.024 14 V CA 0.707 62.981 62.300 -0.042 0.000 1.105 14 V CB -0.571 31.211 31.823 -0.068 0.000 0.938 14 V HN 0.358 nan 8.190 nan 0.000 0.482 15 Q N 3.609 123.397 119.800 -0.019 0.000 2.479 15 Q HA 0.808 5.147 4.340 -0.001 0.000 0.276 15 Q C -0.661 175.336 176.000 -0.004 0.000 0.989 15 Q CA -0.715 55.083 55.803 -0.008 0.000 0.864 15 Q CB 2.212 30.945 28.738 -0.008 0.000 1.444 15 Q HN 0.861 nan 8.270 nan 0.000 0.388 16 G N 0.751 109.553 108.800 0.003 0.000 2.601 16 G HA2 0.598 4.557 3.960 -0.001 0.000 0.291 16 G HA3 0.598 4.557 3.960 -0.001 0.000 0.291 16 G C -1.681 173.220 174.900 0.002 0.000 1.456 16 G CA -0.862 44.239 45.100 0.002 0.000 0.804 16 G HN 0.561 nan 8.290 nan 0.000 0.499 17 I N 1.183 121.743 120.570 -0.016 0.000 2.378 17 I HA 0.434 4.604 4.170 -0.001 0.000 0.291 17 I C -0.730 175.330 176.117 -0.094 0.000 0.992 17 I CA -0.872 60.404 61.300 -0.040 0.000 1.154 17 I CB 1.824 39.798 38.000 -0.043 0.000 1.315 17 I HN 0.118 nan 8.210 nan 0.000 0.448 18 I N 5.638 126.135 120.570 -0.121 0.000 2.439 18 I HA 0.297 4.467 4.170 -0.001 0.000 0.285 18 I C -0.503 175.348 176.117 -0.443 0.000 1.021 18 I CA -0.712 60.437 61.300 -0.250 0.000 1.091 18 I CB 1.444 39.390 38.000 -0.090 0.000 1.242 18 I HN 0.559 nan 8.210 nan 0.000 0.439 19 N N 6.206 124.404 118.700 -0.837 0.000 2.509 19 N HA 0.631 5.370 4.740 -0.001 0.000 0.287 19 N C -1.117 173.733 175.510 -1.100 0.000 1.121 19 N CA -0.240 52.205 53.050 -1.008 0.000 0.977 19 N CB 1.142 38.613 38.487 -1.693 0.000 1.167 19 N HN 0.189 nan 8.380 nan 0.000 0.476 20 F N -0.063 119.648 119.950 -0.399 0.000 2.508 20 F HA 0.486 5.013 4.527 0.000 0.000 0.325 20 F C 0.339 176.166 175.800 0.045 0.000 1.090 20 F CA -0.866 57.068 58.000 -0.110 0.000 0.945 20 F CB 1.706 40.683 39.000 -0.038 0.000 1.156 20 F HN 0.382 nan 8.300 nan 0.000 0.463 21 E N 1.583 122.046 120.200 0.439 0.000 2.292 21 E HA 0.367 4.717 4.350 -0.001 0.000 0.272 21 E C -1.749 175.006 176.600 0.259 0.000 0.881 21 E CA -0.732 55.889 56.400 0.369 0.000 0.754 21 E CB 2.008 31.994 29.700 0.477 0.000 1.201 21 E HN 0.720 nan 8.360 nan 0.000 0.425 22 Q N 3.825 123.732 119.800 0.179 0.000 2.533 22 Q HA 0.242 4.582 4.340 -0.001 0.000 0.251 22 Q C -0.325 175.732 176.000 0.095 0.000 0.966 22 Q CA -0.280 55.600 55.803 0.128 0.000 0.714 22 Q CB 0.973 29.777 28.738 0.110 0.000 1.284 22 Q HN 0.530 nan 8.270 nan 0.000 0.478 23 K N 1.319 121.768 120.400 0.081 0.000 2.288 23 K HA -0.016 4.304 4.320 -0.001 0.000 0.201 23 K C -0.348 176.279 176.600 0.045 0.000 1.048 23 K CA 0.930 57.253 56.287 0.059 0.000 0.956 23 K CB 0.393 32.920 32.500 0.046 0.000 0.746 23 K HN 0.461 nan 8.250 nan 0.000 0.461 24 E N -0.948 119.278 120.200 0.044 0.000 2.292 24 E HA 0.072 4.422 4.350 -0.001 0.000 0.272 24 E C 0.056 176.678 176.600 0.036 0.000 0.881 24 E CA -0.329 56.092 56.400 0.034 0.000 0.754 24 E CB 1.933 31.649 29.700 0.027 0.000 1.201 24 E HN -0.010 nan 8.360 nan 0.000 0.425 25 S N 1.815 117.533 115.700 0.028 0.000 2.447 25 S HA -0.161 4.308 4.470 -0.001 0.000 0.233 25 S C 1.115 175.728 174.600 0.022 0.000 1.006 25 S CA 1.111 59.327 58.200 0.027 0.000 0.957 25 S CB -0.224 62.987 63.200 0.019 0.000 0.773 25 S HN 0.627 nan 8.310 nan 0.000 0.507 26 N N 1.498 120.209 118.700 0.017 0.000 2.214 26 N HA 0.257 4.997 4.740 -0.001 0.000 0.214 26 N C 0.382 175.903 175.510 0.019 0.000 1.132 26 N CA 0.177 53.233 53.050 0.011 0.000 0.856 26 N CB -0.072 38.416 38.487 0.001 0.000 1.020 26 N HN 0.411 nan 8.380 nan 0.000 0.509 27 G N 0.717 109.536 108.800 0.031 0.000 2.521 27 G HA2 0.549 4.508 3.960 -0.001 0.000 0.323 27 G HA3 0.549 4.508 3.960 -0.001 0.000 0.323 27 G C -2.778 172.155 174.900 0.055 0.000 1.211 27 G CA -1.465 43.658 45.100 0.038 0.000 0.979 27 G HN 0.033 nan 8.290 nan 0.000 0.490 28 P HA 0.196 nan 4.420 nan 0.000 0.270 28 P C -0.476 176.888 177.300 0.106 0.000 1.223 28 P CA -0.200 62.947 63.100 0.079 0.000 0.785 28 P CB 1.229 32.970 31.700 0.067 0.000 0.923 29 V N 2.974 122.970 119.914 0.137 0.000 2.370 29 V HA 0.202 4.322 4.120 -0.001 0.000 0.279 29 V C 0.778 176.998 176.094 0.210 0.000 1.029 29 V CA -0.545 61.871 62.300 0.193 0.000 0.870 29 V CB 0.659 32.621 31.823 0.232 0.000 0.984 29 V HN 0.418 nan 8.190 nan 0.000 0.451 30 K N 3.635 124.182 120.400 0.244 0.000 2.249 30 K HA 0.586 4.906 4.320 -0.001 0.000 0.280 30 K C -0.903 175.921 176.600 0.373 0.000 1.033 30 K CA -0.438 56.013 56.287 0.274 0.000 0.946 30 K CB 1.665 34.298 32.500 0.221 0.000 1.005 30 K HN 0.441 nan 8.250 nan 0.000 0.469 31 V N 3.945 124.019 119.914 0.266 0.000 2.444 31 V HA 0.502 4.622 4.120 -0.001 0.000 0.294 31 V C -0.965 175.246 176.094 0.195 0.000 1.022 31 V CA -0.743 61.562 62.300 0.008 0.000 0.850 31 V CB 0.386 32.184 31.823 -0.042 0.000 0.992 31 V HN 0.958 nan 8.190 nan 0.000 0.426 32 W N 3.693 124.877 121.300 -0.193 0.000 3.137 32 W HA 0.932 5.592 4.660 -0.000 0.000 0.324 32 W C -0.135 176.326 176.519 -0.097 0.000 1.253 32 W CA -0.048 57.235 57.345 -0.103 0.000 1.183 32 W CB 1.172 30.594 29.460 -0.064 0.000 1.424 32 W HN 0.989 nan 8.180 nan 0.000 0.566 33 G N 0.437 109.282 108.800 0.075 0.000 2.441 33 G HA2 0.471 4.430 3.960 -0.001 0.000 0.222 33 G HA3 0.471 4.430 3.960 -0.001 0.000 0.222 33 G C -1.351 173.559 174.900 0.017 0.000 1.254 33 G CA -0.123 44.957 45.100 -0.034 0.000 0.959 33 G HN 1.418 nan 8.290 nan 0.000 0.474 34 S N -1.002 114.687 115.700 -0.017 0.000 2.535 34 S HA 0.717 5.186 4.470 -0.001 0.000 0.272 34 S C -1.673 172.912 174.600 -0.024 0.000 1.149 34 S CA -0.627 57.565 58.200 -0.014 0.000 0.888 34 S CB 1.174 64.377 63.200 0.006 0.000 1.110 34 S HN 0.918 nan 8.310 nan 0.000 0.463 35 I N 4.188 124.739 120.570 -0.032 0.000 2.500 35 I HA 0.375 4.544 4.170 -0.001 0.000 0.286 35 I C -0.401 175.701 176.117 -0.025 0.000 1.063 35 I CA -0.804 60.479 61.300 -0.029 0.000 1.062 35 I CB 2.058 40.029 38.000 -0.048 0.000 1.223 35 I HN 0.666 nan 8.210 nan 0.000 0.435 36 K N 3.460 123.850 120.400 -0.018 0.000 2.177 36 K HA 0.871 5.191 4.320 -0.001 0.000 0.238 36 K C 0.819 177.407 176.600 -0.021 0.000 1.015 36 K CA -0.235 56.044 56.287 -0.014 0.000 0.922 36 K CB 1.127 33.622 32.500 -0.008 0.000 1.127 36 K HN 0.682 nan 8.250 nan 0.000 0.469 37 G N -0.670 108.120 108.800 -0.016 0.000 2.141 37 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.242 37 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.242 37 G C -0.704 174.175 174.900 -0.034 0.000 0.982 37 G CA -0.113 44.974 45.100 -0.021 0.000 0.662 37 G HN 0.273 nan 8.290 nan 0.000 0.527 38 L N 1.924 123.129 121.223 -0.030 0.000 2.325 38 L HA 0.656 4.996 4.340 -0.001 0.000 0.279 38 L C 1.469 178.376 176.870 0.061 0.000 1.054 38 L CA -0.180 54.635 54.840 -0.043 0.000 0.804 38 L CB 1.115 43.157 42.059 -0.027 0.000 1.200 38 L HN 0.445 nan 8.230 nan 0.000 0.436 39 T N -0.017 114.610 114.554 0.120 0.000 2.916 39 T HA 0.101 4.450 4.350 -0.001 0.000 0.303 39 T C 0.353 175.181 174.700 0.215 0.000 1.025 39 T CA -0.613 61.584 62.100 0.161 0.000 1.142 39 T CB 0.242 69.216 68.868 0.176 0.000 0.947 39 T HN 0.603 nan 8.240 nan 0.000 0.544 40 E N 1.722 121.979 120.200 0.096 0.000 2.608 40 E HA 0.335 4.685 4.350 -0.001 0.000 0.259 40 E C 0.908 177.506 176.600 -0.004 0.000 0.951 40 E CA 1.131 57.560 56.400 0.047 0.000 0.945 40 E CB -0.496 29.217 29.700 0.022 0.000 0.916 40 E HN 1.135 nan 8.360 nan 0.000 0.477 41 G N 2.415 111.187 108.800 -0.048 0.000 2.342 41 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.220 41 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.220 41 G C -1.653 173.087 174.900 -0.267 0.000 1.243 41 G CA -0.453 44.564 45.100 -0.139 0.000 1.083 41 G HN 0.531 nan 8.290 nan 0.000 0.500 42 L N 1.526 122.530 121.223 -0.366 0.000 2.322 42 L HA 0.792 5.131 4.340 -0.001 0.000 0.281 42 L C -0.447 176.145 176.870 -0.464 0.000 1.014 42 L CA -0.762 53.901 54.840 -0.295 0.000 0.815 42 L CB 1.487 43.458 42.059 -0.146 0.000 1.247 42 L HN 0.689 nan 8.230 nan 0.000 0.421 43 H N 2.711 121.798 119.070 0.028 0.000 2.667 43 H HA 0.438 4.993 4.556 -0.001 0.000 0.353 43 H C 0.023 175.435 175.328 0.140 0.000 1.072 43 H CA -0.694 55.406 56.048 0.086 0.000 1.214 43 H CB 1.826 31.636 29.762 0.079 0.000 1.600 43 H HN 0.755 nan 8.280 nan 0.000 0.527 44 G N 1.506 110.503 108.800 0.329 0.000 2.414 44 G HA2 0.163 4.123 3.960 -0.001 0.000 0.236 44 G HA3 0.163 4.123 3.960 -0.001 0.000 0.236 44 G C -0.964 174.258 174.900 0.537 0.000 1.293 44 G CA 0.161 45.464 45.100 0.339 0.000 0.869 44 G HN 0.351 nan 8.290 nan 0.000 0.556 45 F N 2.070 122.098 119.950 0.129 0.000 2.612 45 F HA 0.521 5.048 4.527 -0.000 0.000 0.332 45 F C -0.540 175.225 175.800 -0.058 0.000 1.167 45 F CA -1.126 56.950 58.000 0.127 0.000 0.970 45 F CB 1.410 40.425 39.000 0.025 0.000 1.234 45 F HN 0.565 nan 8.300 nan 0.000 0.453 46 H N 2.107 121.263 119.070 0.144 0.000 2.980 46 H HA 0.673 5.229 4.556 -0.001 0.000 0.367 46 H C -1.195 174.185 175.328 0.087 0.000 1.206 46 H CA -0.876 55.224 56.048 0.086 0.000 1.126 46 H CB 2.268 32.178 29.762 0.246 0.000 1.838 46 H HN 0.245 nan 8.280 nan 0.000 0.552 47 V N 2.898 122.917 119.914 0.175 0.000 2.465 47 V HA 0.182 4.302 4.120 -0.001 0.000 0.279 47 V C 0.154 176.349 176.094 0.168 0.000 1.045 47 V CA -0.386 62.009 62.300 0.159 0.000 0.938 47 V CB 0.523 32.403 31.823 0.094 0.000 0.986 47 V HN 0.697 nan 8.190 nan 0.000 0.467 48 H N 2.284 121.418 119.070 0.106 0.000 2.651 48 H HA 0.289 4.844 4.556 -0.001 0.000 0.353 48 H C 0.730 176.004 175.328 -0.091 0.000 1.178 48 H CA -0.539 55.549 56.048 0.067 0.000 1.224 48 H CB 2.383 32.177 29.762 0.053 0.000 1.702 48 H HN 0.739 nan 8.280 nan 0.000 0.550 49 E N 1.166 121.286 120.200 -0.133 0.000 2.110 49 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 49 E C -0.502 175.764 176.600 -0.557 0.000 0.988 49 E CA 1.117 57.216 56.400 -0.501 0.000 0.804 49 E CB 0.294 29.391 29.700 -1.005 0.000 0.745 49 E HN 0.202 nan 8.360 nan 0.000 0.458 50 F N -0.975 118.968 119.950 -0.011 0.000 2.482 50 F HA 0.400 4.926 4.527 -0.001 0.000 0.331 50 F C 0.968 176.737 175.800 -0.051 0.000 1.115 50 F CA -0.972 57.005 58.000 -0.039 0.000 0.955 50 F CB 1.862 40.854 39.000 -0.015 0.000 1.136 50 F HN -0.167 nan 8.300 nan 0.000 0.452 51 G N 0.966 109.849 108.800 0.138 0.000 3.375 51 G HA2 0.013 3.973 3.960 -0.001 0.000 0.247 51 G HA3 0.013 3.973 3.960 -0.001 0.000 0.247 51 G C -0.499 174.428 174.900 0.045 0.000 1.343 51 G CA -0.039 45.086 45.100 0.043 0.000 1.368 51 G HN 0.480 nan 8.290 nan 0.000 0.549 52 D N -0.020 120.428 120.400 0.081 0.000 2.427 52 D HA 0.168 4.807 4.640 -0.001 0.000 0.226 52 D C 0.339 176.646 176.300 0.013 0.000 1.076 52 D CA -0.619 53.397 54.000 0.026 0.000 0.849 52 D CB 0.276 41.069 40.800 -0.012 0.000 1.052 52 D HN 0.134 nan 8.370 nan 0.000 0.515 53 N N 1.791 120.487 118.700 -0.006 0.000 2.328 53 N HA 0.011 4.751 4.740 -0.001 0.000 0.247 53 N C 1.304 176.801 175.510 -0.021 0.000 1.165 53 N CA 0.010 53.051 53.050 -0.015 0.000 0.873 53 N CB 0.774 39.250 38.487 -0.018 0.000 1.125 53 N HN 0.434 nan 8.380 nan 0.000 0.513 54 T N -2.236 112.304 114.554 -0.025 0.000 2.746 54 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 54 T C 1.343 176.027 174.700 -0.025 0.000 1.039 54 T CA 0.852 62.935 62.100 -0.027 0.000 1.142 54 T CB -0.067 68.780 68.868 -0.034 0.000 0.866 54 T HN 0.110 nan 8.240 nan 0.000 0.444 55 A N 1.165 123.970 122.820 -0.026 0.000 3.264 55 A HA 0.718 5.038 4.320 -0.001 0.000 0.299 55 A C 1.237 178.806 177.584 -0.026 0.000 1.272 55 A CA -0.030 51.992 52.037 -0.024 0.000 1.030 55 A CB -1.139 17.847 19.000 -0.023 0.000 1.102 55 A HN 1.214 nan 8.150 nan 0.000 0.615 56 G N -0.671 108.113 108.800 -0.028 0.000 2.601 56 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.261 56 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.261 56 G C 0.964 175.837 174.900 -0.046 0.000 1.289 56 G CA -0.012 45.067 45.100 -0.035 0.000 0.920 56 G HN 0.903 nan 8.290 nan 0.000 0.571 57 c N 0.263 118.822 118.600 -0.068 0.000 2.472 57 c HA 0.151 4.721 4.570 -0.001 0.000 0.278 57 c C 2.996 177.020 174.090 -0.112 0.000 1.447 57 c CA 1.570 57.835 56.329 -0.107 0.000 1.773 57 c CB -1.607 40.809 42.510 -0.157 0.000 1.793 57 c HN 0.814 nan 8.230 nan 0.000 0.544 58 T N 1.095 115.607 114.554 -0.069 0.000 2.995 58 T HA -0.096 4.253 4.350 -0.001 0.000 0.269 58 T C 1.840 176.534 174.700 -0.009 0.000 1.091 58 T CA 1.641 63.714 62.100 -0.045 0.000 1.128 58 T CB -0.195 68.657 68.868 -0.027 0.000 0.891 58 T HN 0.687 nan 8.240 nan 0.000 0.492 59 S N 1.765 117.463 115.700 -0.003 0.000 2.489 59 S HA 0.199 4.669 4.470 -0.001 0.000 0.228 59 S C 2.373 177.039 174.600 0.109 0.000 0.995 59 S CA 0.437 58.654 58.200 0.028 0.000 0.934 59 S CB -0.292 62.907 63.200 -0.003 0.000 0.771 59 S HN 0.555 nan 8.310 nan 0.000 0.522 60 A N 1.578 124.448 122.820 0.084 0.000 2.225 60 A HA 0.415 4.735 4.320 -0.001 0.000 0.215 60 A C 1.559 179.295 177.584 0.253 0.000 1.164 60 A CA 0.821 52.949 52.037 0.151 0.000 0.710 60 A CB -1.329 17.677 19.000 0.010 0.000 0.780 60 A HN 0.921 nan 8.150 nan 0.000 0.473 61 G N -1.006 107.952 108.800 0.262 0.000 2.601 61 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.252 61 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.252 61 G C -2.459 172.563 174.900 0.203 0.000 1.294 61 G CA -0.087 45.186 45.100 0.290 0.000 0.912 61 G HN 0.519 nan 8.290 nan 0.000 0.574 62 P HA 0.412 nan 4.420 nan 0.000 0.306 62 P C -0.018 177.208 177.300 -0.123 0.000 1.309 62 P CA -0.681 62.418 63.100 -0.002 0.000 0.759 62 P CB 0.160 31.813 31.700 -0.077 0.000 1.314 63 H N -1.436 117.467 119.070 -0.278 0.000 3.092 63 H HA -0.038 4.517 4.556 -0.001 0.000 0.332 63 H C 0.043 175.280 175.328 -0.152 0.000 1.029 63 H CA -0.180 55.656 56.048 -0.352 0.000 1.376 63 H CB -0.313 29.374 29.762 -0.125 0.000 1.329 63 H HN 0.258 nan 8.280 nan 0.000 0.598 64 F N 2.793 122.668 119.950 -0.125 0.000 2.443 64 F HA 0.175 4.702 4.527 -0.000 0.000 0.353 64 F C 0.007 175.718 175.800 -0.149 0.000 1.101 64 F CA -0.771 57.133 58.000 -0.161 0.000 1.226 64 F CB 0.390 39.306 39.000 -0.141 0.000 1.140 64 F HN 0.585 nan 8.300 nan 0.000 0.557 65 N N 6.791 125.089 118.700 -0.670 0.000 3.211 65 N HA 0.210 4.950 4.740 -0.001 0.000 0.183 65 N C -2.135 173.066 175.510 -0.516 0.000 1.447 65 N CA -0.806 51.894 53.050 -0.583 0.000 0.840 65 N CB 0.518 38.753 38.487 -0.419 0.000 1.611 65 N HN 0.282 nan 8.380 nan 0.000 0.610 66 P HA -0.090 nan 4.420 nan 0.000 0.215 66 P C 0.505 177.716 177.300 -0.148 0.000 1.157 66 P CA 0.602 63.524 63.100 -0.297 0.000 0.863 66 P CB 0.477 32.041 31.700 -0.227 0.000 0.787 80 H N -0.329 118.669 119.070 -0.120 0.000 2.771 80 H HA 0.106 4.662 4.556 -0.000 0.000 0.364 80 H C 0.781 175.993 175.328 -0.195 0.000 1.133 80 H CA -0.277 55.675 56.048 -0.160 0.000 1.423 80 H CB 1.079 30.750 29.762 -0.151 0.000 1.425 80 H HN 0.263 nan 8.280 nan 0.000 0.606 81 V N 2.805 122.602 119.914 -0.195 0.000 2.392 81 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 81 V C 2.425 178.439 176.094 -0.134 0.000 1.059 81 V CA 2.320 64.423 62.300 -0.328 0.000 1.051 81 V CB -0.866 30.470 31.823 -0.813 0.000 0.658 81 V HN 1.094 nan 8.190 nan 0.000 0.455 82 G N -0.816 107.962 108.800 -0.037 0.000 2.448 82 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.219 82 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.219 82 G C 0.749 175.657 174.900 0.014 0.000 1.127 82 G CA 0.463 45.619 45.100 0.094 0.000 0.766 82 G HN 0.500 nan 8.290 nan 0.000 0.552 83 D N 0.624 120.999 120.400 -0.041 0.000 2.356 83 D HA 0.063 4.703 4.640 -0.001 0.000 0.272 83 D C 0.836 177.017 176.300 -0.198 0.000 1.337 83 D CA 0.150 54.023 54.000 -0.211 0.000 0.970 83 D CB 0.132 40.827 40.800 -0.175 0.000 1.092 83 D HN 0.143 nan 8.370 nan 0.000 0.516 84 L N 3.262 124.328 121.223 -0.261 0.000 3.017 84 L HA 0.289 4.629 4.340 -0.001 0.000 0.255 84 L C 1.534 178.427 176.870 0.038 0.000 1.247 84 L CA -0.277 54.527 54.840 -0.059 0.000 1.038 84 L CB -0.137 41.897 42.059 -0.041 0.000 1.380 84 L HN 0.595 nan 8.230 nan 0.000 0.548 85 G N 0.981 109.726 108.800 -0.092 0.000 2.509 85 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.259 85 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.259 85 G C -0.266 174.647 174.900 0.022 0.000 1.169 85 G CA -0.386 44.695 45.100 -0.033 0.000 0.953 85 G HN 0.330 nan 8.290 nan 0.000 0.563 86 N N -0.321 118.405 118.700 0.044 0.000 2.381 86 N HA 0.663 5.403 4.740 -0.001 0.000 0.294 86 N C 0.070 175.553 175.510 -0.046 0.000 1.216 86 N CA 0.221 53.300 53.050 0.047 0.000 0.803 86 N CB 2.220 40.712 38.487 0.009 0.000 1.372 86 N HN 1.285 nan 8.380 nan 0.000 0.500 87 V N -1.970 117.872 119.914 -0.120 0.000 2.994 87 V HA 0.744 4.864 4.120 -0.001 0.000 0.318 87 V C -0.117 175.927 176.094 -0.084 0.000 1.085 87 V CA -0.440 61.728 62.300 -0.219 0.000 0.998 87 V CB 1.618 33.142 31.823 -0.500 0.000 1.063 87 V HN 0.591 nan 8.190 nan 0.000 0.447 88 T N 2.607 117.113 114.554 -0.079 0.000 2.864 88 T HA 0.739 5.089 4.350 -0.001 0.000 0.310 88 T C -0.021 174.668 174.700 -0.018 0.000 1.040 88 T CA 0.146 62.217 62.100 -0.048 0.000 0.977 88 T CB 0.902 69.740 68.868 -0.050 0.000 0.976 88 T HN 1.302 nan 8.240 nan 0.000 0.459 89 A N 3.659 126.496 122.820 0.028 0.000 2.328 89 A HA 0.583 4.903 4.320 -0.001 0.000 0.284 89 A C 0.531 178.126 177.584 0.018 0.000 1.160 89 A CA -0.804 51.260 52.037 0.046 0.000 0.818 89 A CB 0.175 19.251 19.000 0.128 0.000 1.087 89 A HN 0.844 nan 8.150 nan 0.000 0.504 90 D N 1.879 122.285 120.400 0.010 0.000 2.414 90 D HA 0.133 4.773 4.640 -0.001 0.000 0.259 90 D C 0.966 177.272 176.300 0.011 0.000 1.269 90 D CA -0.131 53.871 54.000 0.004 0.000 1.028 90 D CB 0.333 41.133 40.800 0.000 0.000 1.093 90 D HN 0.385 nan 8.370 nan 0.000 0.545 91 K N -0.900 119.504 120.400 0.007 0.000 2.147 91 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 91 K C 0.803 177.410 176.600 0.011 0.000 1.049 91 K CA 1.375 57.667 56.287 0.009 0.000 0.936 91 K CB -0.432 32.072 32.500 0.005 0.000 0.722 91 K HN 0.220 nan 8.250 nan 0.000 0.446 92 D N 0.332 120.737 120.400 0.009 0.000 2.352 92 D HA 0.080 4.720 4.640 -0.001 0.000 0.232 92 D C 0.988 177.295 176.300 0.011 0.000 1.055 92 D CA 1.006 55.011 54.000 0.009 0.000 0.891 92 D CB 0.121 40.925 40.800 0.006 0.000 0.897 92 D HN 0.521 nan 8.370 nan 0.000 0.529 93 G N -0.014 108.797 108.800 0.019 0.000 2.184 93 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 93 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 93 G C 0.482 175.393 174.900 0.019 0.000 0.975 93 G CA 0.399 45.514 45.100 0.026 0.000 0.642 93 G HN 0.319 nan 8.290 nan 0.000 0.536 94 V N 0.920 120.841 119.914 0.011 0.000 2.498 94 V HA 0.690 4.810 4.120 -0.001 0.000 0.279 94 V C 0.660 176.753 176.094 -0.002 0.000 1.048 94 V CA 0.090 62.391 62.300 0.002 0.000 0.967 94 V CB 1.521 33.344 31.823 0.001 0.000 0.988 94 V HN 1.201 nan 8.190 nan 0.000 0.473 95 A N 4.114 126.925 122.820 -0.016 0.000 2.311 95 A HA 0.561 4.881 4.320 -0.001 0.000 0.306 95 A C -0.427 177.129 177.584 -0.046 0.000 1.189 95 A CA -0.713 51.302 52.037 -0.036 0.000 0.791 95 A CB 0.387 19.349 19.000 -0.062 0.000 1.172 95 A HN 0.816 nan 8.150 nan 0.000 0.481 96 D N 1.821 122.201 120.400 -0.034 0.000 2.210 96 D HA 0.406 5.046 4.640 -0.001 0.000 0.249 96 D C -0.591 175.689 176.300 -0.032 0.000 1.078 96 D CA 0.077 54.066 54.000 -0.018 0.000 0.875 96 D CB 2.192 42.992 40.800 0.001 0.000 1.175 96 D HN 0.210 nan 8.370 nan 0.000 0.440 97 V N 1.578 121.486 119.914 -0.011 0.000 2.448 97 V HA 0.364 4.484 4.120 -0.001 0.000 0.295 97 V C 0.007 176.145 176.094 0.073 0.000 1.025 97 V CA -0.444 61.844 62.300 -0.021 0.000 0.859 97 V CB 1.721 33.498 31.823 -0.077 0.000 0.988 97 V HN 0.467 nan 8.190 nan 0.000 0.431 98 S N 5.778 121.512 115.700 0.057 0.000 2.736 98 S HA 0.814 5.283 4.470 -0.001 0.000 0.285 98 S C -1.060 173.582 174.600 0.070 0.000 1.163 98 S CA -0.355 57.897 58.200 0.086 0.000 1.025 98 S CB 0.440 63.661 63.200 0.036 0.000 1.030 98 S HN 0.578 nan 8.310 nan 0.000 0.486 99 I N 2.720 123.353 120.570 0.105 0.000 3.102 99 I HA 0.544 4.714 4.170 -0.001 0.000 0.310 99 I C -0.946 175.236 176.117 0.108 0.000 1.246 99 I CA -0.774 60.585 61.300 0.098 0.000 0.979 99 I CB 2.615 40.696 38.000 0.135 0.000 1.267 99 I HN 0.615 nan 8.210 nan 0.000 0.451 100 E N 2.963 123.218 120.200 0.092 0.000 2.307 100 E HA 0.276 4.626 4.350 -0.001 0.000 0.280 100 E C -2.128 174.523 176.600 0.085 0.000 0.900 100 E CA -0.523 55.933 56.400 0.093 0.000 0.790 100 E CB 2.117 31.856 29.700 0.065 0.000 1.261 100 E HN 0.604 nan 8.360 nan 0.000 0.405 101 D N 2.319 122.781 120.400 0.102 0.000 2.527 101 D HA 0.350 4.990 4.640 -0.001 0.000 0.233 101 D C -0.498 175.856 176.300 0.091 0.000 1.063 101 D CA -0.605 53.449 54.000 0.089 0.000 0.880 101 D CB 2.436 43.296 40.800 0.101 0.000 1.457 101 D HN 0.372 nan 8.370 nan 0.000 0.475 102 S N 0.994 116.739 115.700 0.076 0.000 2.603 102 S HA 0.110 4.579 4.470 -0.001 0.000 0.232 102 S C 1.368 176.024 174.600 0.094 0.000 1.016 102 S CA -0.229 58.016 58.200 0.075 0.000 0.976 102 S CB 0.832 64.064 63.200 0.053 0.000 0.921 102 S HN 0.395 nan 8.310 nan 0.000 0.516 103 V N 2.107 122.086 119.914 0.107 0.000 2.581 103 V HA 0.283 4.403 4.120 -0.001 0.000 0.240 103 V C 1.026 177.269 176.094 0.248 0.000 1.054 103 V CA 0.262 62.659 62.300 0.162 0.000 1.076 103 V CB -0.374 31.486 31.823 0.062 0.000 0.748 103 V HN 0.553 nan 8.190 nan 0.000 0.474 104 I N -0.813 119.845 120.570 0.147 0.000 2.779 104 I HA 0.486 4.656 4.170 -0.001 0.000 0.285 104 I C 0.058 176.282 176.117 0.178 0.000 1.134 104 I CA 0.605 62.002 61.300 0.163 0.000 1.398 104 I CB 0.950 39.030 38.000 0.133 0.000 1.404 104 I HN 0.116 nan 8.210 nan 0.000 0.587 105 S N 3.705 119.509 115.700 0.174 0.000 2.627 105 S HA 0.567 5.037 4.470 -0.001 0.000 0.283 105 S C 0.217 174.854 174.600 0.061 0.000 1.127 105 S CA -0.937 57.335 58.200 0.121 0.000 0.863 105 S CB 1.772 65.042 63.200 0.117 0.000 1.121 105 S HN 0.723 nan 8.310 nan 0.000 0.479 106 L N 2.124 123.372 121.223 0.040 0.000 2.611 106 L HA 0.301 4.641 4.340 -0.001 0.000 0.229 106 L C 0.203 177.076 176.870 0.005 0.000 1.137 106 L CA -0.008 54.830 54.840 -0.004 0.000 0.901 106 L CB -0.141 41.922 42.059 0.007 0.000 1.098 106 L HN 0.621 nan 8.230 nan 0.000 0.456 107 S N -1.614 114.103 115.700 0.027 0.000 2.579 107 S HA 0.859 5.328 4.470 -0.001 0.000 0.272 107 S C -0.086 174.538 174.600 0.040 0.000 1.141 107 S CA -0.207 58.008 58.200 0.024 0.000 0.843 107 S CB 2.603 65.815 63.200 0.019 0.000 1.122 107 S HN 0.292 nan 8.310 nan 0.000 0.468 108 G N 1.654 110.476 108.800 0.036 0.000 2.545 108 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 108 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 108 G C 0.143 175.089 174.900 0.076 0.000 1.314 108 G CA 0.620 45.743 45.100 0.038 0.000 0.906 108 G HN 0.929 nan 8.290 nan 0.000 0.563 109 D N -0.590 119.849 120.400 0.066 0.000 2.149 109 D HA -0.108 4.532 4.640 -0.001 0.000 0.194 109 D C 1.772 178.267 176.300 0.326 0.000 1.001 109 D CA 2.127 56.211 54.000 0.140 0.000 0.849 109 D CB -0.249 40.592 40.800 0.068 0.000 0.939 109 D HN 0.593 nan 8.370 nan 0.000 0.449 110 H N -1.086 118.055 119.070 0.119 0.000 2.537 110 H HA 0.194 4.750 4.556 -0.001 0.000 0.295 110 H C 0.148 175.617 175.328 0.235 0.000 1.054 110 H CA -0.948 55.217 56.048 0.196 0.000 1.156 110 H CB 0.002 29.814 29.762 0.084 0.000 1.468 110 H HN 0.098 nan 8.280 nan 0.000 0.551 111 C N 2.061 121.507 119.300 0.244 0.000 2.634 111 C HA -0.002 4.458 4.460 -0.001 0.000 0.418 111 C C 2.076 177.038 174.990 -0.047 0.000 1.373 111 C CA -0.085 58.978 59.018 0.075 0.000 1.756 111 C CB -1.190 26.562 27.740 0.019 0.000 2.589 111 C HN 0.674 nan 8.230 nan 0.000 0.602 112 I N 4.153 124.650 120.570 -0.122 0.000 3.854 112 I HA 0.322 4.491 4.170 -0.001 0.000 0.312 112 I C 0.685 176.618 176.117 -0.307 0.000 1.273 112 I CA -0.046 61.087 61.300 -0.277 0.000 1.298 112 I CB -0.359 37.505 38.000 -0.227 0.000 1.071 112 I HN 0.453 nan 8.210 nan 0.000 0.428 113 I N 3.934 124.359 120.570 -0.243 0.000 2.826 113 I HA 0.026 4.196 4.170 -0.001 0.000 0.295 113 I C 1.511 177.529 176.117 -0.165 0.000 1.213 113 I CA 1.531 62.710 61.300 -0.201 0.000 1.436 113 I CB 0.029 37.947 38.000 -0.138 0.000 1.348 113 I HN 0.606 nan 8.210 nan 0.000 0.570 114 G N 5.028 113.744 108.800 -0.139 0.000 2.148 114 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 114 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 114 G C 0.432 175.261 174.900 -0.119 0.000 0.981 114 G CA -0.198 44.841 45.100 -0.102 0.000 0.670 114 G HN 0.618 nan 8.290 nan 0.000 0.528 115 R N -0.767 119.623 120.500 -0.184 0.000 2.867 115 R HA 0.730 5.070 4.340 -0.001 0.000 0.227 115 R C -0.675 175.554 176.300 -0.119 0.000 1.372 115 R CA -0.378 55.601 56.100 -0.200 0.000 1.083 115 R CB 0.566 30.627 30.300 -0.399 0.000 1.596 115 R HN 0.116 nan 8.270 nan 0.000 0.522 116 T N 1.748 116.262 114.554 -0.067 0.000 2.809 116 T HA 0.248 4.598 4.350 -0.001 0.000 0.284 116 T C -0.827 173.900 174.700 0.045 0.000 0.992 116 T CA -0.600 61.498 62.100 -0.004 0.000 0.957 116 T CB 1.099 69.983 68.868 0.026 0.000 0.942 116 T HN 0.151 nan 8.240 nan 0.000 0.439 117 L N 5.734 126.978 121.223 0.035 0.000 2.313 117 L HA 0.537 4.876 4.340 -0.001 0.000 0.282 117 L C -0.737 176.179 176.870 0.076 0.000 1.092 117 L CA 0.059 54.929 54.840 0.050 0.000 0.831 117 L CB 0.374 42.473 42.059 0.068 0.000 1.159 117 L HN 0.419 nan 8.230 nan 0.000 0.442 118 V N 5.898 125.900 119.914 0.147 0.000 2.495 118 V HA 0.442 4.562 4.120 -0.001 0.000 0.298 118 V C -0.383 175.871 176.094 0.266 0.000 1.031 118 V CA -0.843 61.508 62.300 0.083 0.000 0.871 118 V CB 1.861 33.571 31.823 -0.188 0.000 0.988 118 V HN 0.511 nan 8.190 nan 0.000 0.432 119 V N 5.249 125.289 119.914 0.211 0.000 2.394 119 V HA 0.517 4.637 4.120 -0.001 0.000 0.282 119 V C -0.228 175.958 176.094 0.153 0.000 1.031 119 V CA -0.100 62.393 62.300 0.323 0.000 0.881 119 V CB 0.931 32.890 31.823 0.226 0.000 0.982 119 V HN 0.902 nan 8.190 nan 0.000 0.451 120 H N 3.676 122.888 119.070 0.236 0.000 2.615 120 H HA 0.320 4.876 4.556 -0.001 0.000 0.346 120 H C 0.536 175.966 175.328 0.169 0.000 1.200 120 H CA -0.093 56.072 56.048 0.195 0.000 1.264 120 H CB 2.246 32.170 29.762 0.270 0.000 1.699 120 H HN 0.811 nan 8.280 nan 0.000 0.567 121 E N 0.738 121.108 120.200 0.283 0.000 2.028 121 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 121 E C -0.141 176.701 176.600 0.403 0.000 0.984 121 E CA 0.729 57.269 56.400 0.235 0.000 0.800 121 E CB 0.324 30.113 29.700 0.148 0.000 0.758 121 E HN 0.211 nan 8.360 nan 0.000 0.448 122 K N 0.900 121.467 120.400 0.278 0.000 2.144 122 K HA 0.346 4.666 4.320 -0.001 0.000 0.270 122 K C -0.499 176.197 176.600 0.160 0.000 1.005 122 K CA -0.189 56.206 56.287 0.181 0.000 0.932 122 K CB 1.265 33.837 32.500 0.121 0.000 1.021 122 K HN 0.219 nan 8.250 nan 0.000 0.462 123 A N 1.931 124.779 122.820 0.047 0.000 2.555 123 A HA -0.009 4.311 4.320 -0.001 0.000 0.233 123 A C 0.260 177.876 177.584 0.053 0.000 1.060 123 A CA 0.257 52.308 52.037 0.022 0.000 0.759 123 A CB -0.108 18.873 19.000 -0.033 0.000 0.995 123 A HN 0.743 nan 8.150 nan 0.000 0.506 142 S N -0.548 115.243 115.700 0.151 0.000 2.580 142 S HA 0.373 4.843 4.470 -0.001 0.000 0.261 142 S C 0.226 174.852 174.600 0.043 0.000 1.366 142 S CA 0.158 58.414 58.200 0.093 0.000 0.996 142 S CB 0.362 63.590 63.200 0.046 0.000 0.902 142 S HN 0.662 nan 8.310 nan 0.000 0.566 143 R N 1.407 121.865 120.500 -0.071 0.000 2.229 143 R HA 0.393 4.733 4.340 -0.001 0.000 0.328 143 R C 0.409 176.629 176.300 -0.134 0.000 1.009 143 R CA -0.420 55.553 56.100 -0.213 0.000 0.864 143 R CB 0.529 30.647 30.300 -0.304 0.000 1.085 143 R HN 0.640 nan 8.270 nan 0.000 0.453 144 L N 1.153 122.303 121.223 -0.122 0.000 2.316 144 L HA 0.334 4.674 4.340 -0.001 0.000 0.207 144 L C 0.699 177.527 176.870 -0.070 0.000 1.070 144 L CA 0.312 55.104 54.840 -0.080 0.000 0.820 144 L CB 0.227 42.233 42.059 -0.088 0.000 0.992 144 L HN 0.674 nan 8.230 nan 0.000 0.466 145 A N -0.511 122.268 122.820 -0.069 0.000 2.605 145 A HA 0.617 4.937 4.320 -0.001 0.000 0.294 145 A C -1.187 176.375 177.584 -0.036 0.000 1.062 145 A CA -0.597 51.416 52.037 -0.041 0.000 0.682 145 A CB 1.176 20.166 19.000 -0.017 0.000 1.278 145 A HN 0.245 nan 8.150 nan 0.000 0.410 146 c N -0.765 117.818 118.600 -0.027 0.000 3.312 146 c HA 1.042 5.611 4.570 -0.001 0.000 0.332 146 c C 0.024 174.112 174.090 -0.004 0.000 1.340 146 c CA -0.093 56.225 56.329 -0.019 0.000 1.265 146 c CB 1.217 43.685 42.510 -0.070 0.000 1.563 146 c HN 2.503 nan 8.230 nan 0.000 0.471 147 G N 0.039 108.845 108.800 0.009 0.000 2.703 147 G HA2 0.627 4.587 3.960 -0.001 0.000 0.294 147 G HA3 0.627 4.587 3.960 -0.001 0.000 0.294 147 G C -1.581 173.321 174.900 0.003 0.000 1.451 147 G CA -0.502 44.603 45.100 0.009 0.000 0.869 147 G HN 1.246 nan 8.290 nan 0.000 0.516 148 V N 1.489 121.398 119.914 -0.009 0.000 2.649 148 V HA 0.313 4.432 4.120 -0.001 0.000 0.292 148 V C 0.577 176.648 176.094 -0.038 0.000 1.055 148 V CA -0.324 61.960 62.300 -0.027 0.000 1.023 148 V CB 1.288 33.096 31.823 -0.026 0.000 0.992 148 V HN 0.539 nan 8.190 nan 0.000 0.480 149 I N 3.933 124.451 120.570 -0.086 0.000 2.416 149 I HA 0.556 4.725 4.170 -0.001 0.000 0.288 149 I C 0.836 176.879 176.117 -0.123 0.000 1.051 149 I CA 0.437 61.651 61.300 -0.142 0.000 1.375 149 I CB 0.828 38.638 38.000 -0.316 0.000 1.407 149 I HN 0.742 nan 8.210 nan 0.000 0.516 150 G N 6.106 114.854 108.800 -0.086 0.000 2.605 150 G HA2 0.690 4.650 3.960 -0.001 0.000 0.296 150 G HA3 0.690 4.650 3.960 -0.001 0.000 0.296 150 G C -0.790 174.080 174.900 -0.050 0.000 1.304 150 G CA -0.807 44.257 45.100 -0.061 0.000 0.941 150 G HN 0.441 nan 8.290 nan 0.000 0.475 151 I N 0.926 121.474 120.570 -0.036 0.000 2.575 151 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 151 I C 0.841 176.955 176.117 -0.004 0.000 1.085 151 I CA -0.002 61.285 61.300 -0.021 0.000 1.403 151 I CB 1.426 39.416 38.000 -0.016 0.000 1.409 151 I HN 0.556 nan 8.210 nan 0.000 0.557 152 A N 5.829 128.656 122.820 0.011 0.000 2.386 152 A HA 0.513 4.832 4.320 -0.001 0.000 0.308 152 A C -0.492 177.110 177.584 0.029 0.000 1.128 152 A CA -0.587 51.462 52.037 0.020 0.000 0.789 152 A CB 1.466 20.482 19.000 0.026 0.000 1.325 152 A HN 0.707 nan 8.150 nan 0.000 0.437 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481