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_Z 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 T N -2.181 112.401 114.554 0.047 0.000 3.044 2 T HA 0.407 4.757 4.350 0.000 0.000 0.260 2 T C 0.372 175.133 174.700 0.101 0.000 1.019 2 T CA 0.200 62.341 62.100 0.069 0.000 0.921 2 T CB -0.023 68.885 68.868 0.065 0.000 1.053 2 T HN 0.491 nan 8.240 nan 0.000 0.533 3 K N 0.585 121.039 120.400 0.091 0.000 2.498 3 K HA 0.803 5.123 4.320 0.000 0.000 0.254 3 K C -1.409 175.243 176.600 0.087 0.000 0.933 3 K CA -0.826 55.533 56.287 0.121 0.000 0.806 3 K CB 2.696 35.268 32.500 0.120 0.000 1.301 3 K HN 0.206 nan 8.250 nan 0.000 0.432 4 A N 1.108 124.006 122.820 0.130 0.000 2.593 4 A HA 0.848 5.168 4.320 0.000 0.000 0.290 4 A C -1.692 176.012 177.584 0.200 0.000 1.126 4 A CA -0.740 51.352 52.037 0.091 0.000 0.695 4 A CB 2.138 21.095 19.000 -0.072 0.000 1.290 4 A HN 0.383 nan 8.150 nan 0.000 0.414 5 V N -0.875 119.128 119.914 0.148 0.000 3.048 5 V HA 0.653 4.773 4.120 0.000 0.000 0.303 5 V C -1.484 174.689 176.094 0.131 0.000 1.214 5 V CA -0.298 62.077 62.300 0.125 0.000 0.984 5 V CB 1.749 33.579 31.823 0.012 0.000 1.054 5 V HN 1.695 nan 8.190 nan 0.000 0.430 6 C N 5.381 124.761 119.300 0.133 0.000 2.535 6 C HA 0.785 5.245 4.460 0.000 0.000 0.319 6 C C -0.771 174.240 174.990 0.035 0.000 1.171 6 C CA -0.334 58.744 59.018 0.101 0.000 1.394 6 C CB 1.087 28.948 27.740 0.201 0.000 1.990 6 C HN 0.797 nan 8.230 nan 0.000 0.466 7 V N 7.499 127.422 119.914 0.014 0.000 2.333 7 V HA 0.344 4.464 4.120 0.000 0.000 0.274 7 V C 0.079 176.174 176.094 0.001 0.000 1.028 7 V CA -0.158 62.141 62.300 -0.002 0.000 0.851 7 V CB 1.020 32.837 31.823 -0.009 0.000 1.000 7 V HN 0.725 nan 8.190 nan 0.000 0.456 8 L N 6.189 127.414 121.223 0.004 0.000 2.290 8 L HA 0.556 4.896 4.340 0.000 0.000 0.284 8 L C 0.200 177.062 176.870 -0.013 0.000 1.078 8 L CA -0.023 54.818 54.840 0.002 0.000 0.815 8 L CB 0.654 42.727 42.059 0.023 0.000 1.162 8 L HN 0.564 nan 8.230 nan 0.000 0.435 9 K N 1.641 122.028 120.400 -0.021 0.000 2.508 9 K HA 0.805 5.125 4.320 0.000 0.000 0.260 9 K C -0.434 176.146 176.600 -0.033 0.000 0.949 9 K CA -0.762 55.510 56.287 -0.025 0.000 0.834 9 K CB 2.699 35.186 32.500 -0.022 0.000 1.365 9 K HN 0.707 nan 8.250 nan 0.000 0.437 10 G N -0.189 108.592 108.800 -0.032 0.000 2.870 10 G HA2 0.132 4.092 3.960 0.000 0.000 0.299 10 G HA3 0.132 4.092 3.960 0.000 0.000 0.299 10 G C -0.704 174.180 174.900 -0.028 0.000 1.324 10 G CA -0.351 44.727 45.100 -0.036 0.000 0.808 10 G HN 0.614 nan 8.290 nan 0.000 0.535 11 D N -1.470 118.914 120.400 -0.026 0.000 2.348 11 D HA 0.260 4.900 4.640 0.000 0.000 0.211 11 D C 1.311 177.601 176.300 -0.016 0.000 0.998 11 D CA 1.143 55.131 54.000 -0.019 0.000 0.873 11 D CB 0.073 40.863 40.800 -0.017 0.000 0.925 11 D HN 0.545 nan 8.370 nan 0.000 0.524 12 G N -0.224 108.565 108.800 -0.019 0.000 2.971 12 G HA2 0.345 4.305 3.960 0.000 0.000 0.235 12 G HA3 0.345 4.305 3.960 0.000 0.000 0.235 12 G C -1.740 173.149 174.900 -0.020 0.000 1.351 12 G CA -0.620 44.471 45.100 -0.016 0.000 1.039 12 G HN -0.028 nan 8.290 nan 0.000 0.563 13 P HA 0.120 nan 4.420 nan 0.000 0.249 13 P C 0.236 177.517 177.300 -0.033 0.000 1.229 13 P CA -0.075 63.011 63.100 -0.023 0.000 0.788 13 P CB 0.200 31.889 31.700 -0.020 0.000 1.072 14 V N 1.718 121.608 119.914 -0.041 0.000 2.485 14 V HA 0.025 4.145 4.120 0.000 0.000 0.287 14 V C 0.433 176.502 176.094 -0.040 0.000 1.022 14 V CA 0.674 62.942 62.300 -0.053 0.000 1.067 14 V CB -0.270 31.511 31.823 -0.069 0.000 0.967 14 V HN 0.212 nan 8.190 nan 0.000 0.479 15 Q N 3.105 122.881 119.800 -0.039 0.000 2.340 15 Q HA 0.781 5.121 4.340 0.000 0.000 0.276 15 Q C -0.159 175.823 176.000 -0.031 0.000 1.048 15 Q CA -0.617 55.168 55.803 -0.030 0.000 0.832 15 Q CB 2.829 31.552 28.738 -0.026 0.000 1.373 15 Q HN 0.901 nan 8.270 nan 0.000 0.409 16 G N 0.861 109.646 108.800 -0.025 0.000 2.506 16 G HA2 0.645 4.605 3.960 0.000 0.000 0.292 16 G HA3 0.645 4.605 3.960 0.000 0.000 0.292 16 G C -1.881 173.001 174.900 -0.030 0.000 1.425 16 G CA -0.578 44.504 45.100 -0.030 0.000 0.788 16 G HN 0.437 nan 8.290 nan 0.000 0.490 17 I N 0.725 121.264 120.570 -0.052 0.000 2.499 17 I HA 0.445 4.615 4.170 0.000 0.000 0.288 17 I C -0.874 175.162 176.117 -0.135 0.000 1.048 17 I CA -0.806 60.449 61.300 -0.074 0.000 1.062 17 I CB 2.108 40.061 38.000 -0.078 0.000 1.238 17 I HN 0.181 nan 8.210 nan 0.000 0.426 18 I N 5.733 126.214 120.570 -0.148 0.000 2.436 18 I HA 0.384 4.554 4.170 0.000 0.000 0.289 18 I C -0.480 175.349 176.117 -0.479 0.000 1.010 18 I CA -0.617 60.501 61.300 -0.304 0.000 1.098 18 I CB 1.715 39.612 38.000 -0.172 0.000 1.266 18 I HN 0.542 nan 8.210 nan 0.000 0.434 19 N N 5.769 123.960 118.700 -0.849 0.000 2.456 19 N HA 0.607 5.347 4.740 0.000 0.000 0.296 19 N C -1.272 173.676 175.510 -0.936 0.000 1.102 19 N CA -0.287 52.200 53.050 -0.937 0.000 0.924 19 N CB 2.201 39.688 38.487 -1.667 0.000 1.186 19 N HN 0.216 nan 8.380 nan 0.000 0.492 20 F N 0.101 119.885 119.950 -0.277 0.000 2.540 20 F HA 0.382 4.909 4.527 0.000 0.000 0.317 20 F C 0.374 176.252 175.800 0.130 0.000 1.104 20 F CA -0.803 57.193 58.000 -0.006 0.000 0.913 20 F CB 1.981 40.986 39.000 0.009 0.000 1.170 20 F HN 0.338 nan 8.300 nan 0.000 0.450 21 E N 2.037 122.508 120.200 0.451 0.000 2.292 21 E HA 0.376 4.726 4.350 0.000 0.000 0.272 21 E C -1.703 175.043 176.600 0.244 0.000 0.881 21 E CA -0.694 55.914 56.400 0.347 0.000 0.754 21 E CB 2.070 32.009 29.700 0.397 0.000 1.201 21 E HN 0.725 nan 8.360 nan 0.000 0.425 22 Q N 3.425 123.328 119.800 0.171 0.000 2.589 22 Q HA 0.188 4.528 4.340 0.000 0.000 0.245 22 Q C -0.458 175.596 176.000 0.089 0.000 0.931 22 Q CA -0.333 55.545 55.803 0.125 0.000 0.730 22 Q CB 1.138 29.944 28.738 0.114 0.000 1.315 22 Q HN 0.347 nan 8.270 nan 0.000 0.469 23 K N 0.803 121.249 120.400 0.076 0.000 2.211 23 K HA 0.008 4.328 4.320 0.000 0.000 0.203 23 K C 0.437 177.063 176.600 0.044 0.000 1.050 23 K CA 1.692 58.012 56.287 0.055 0.000 0.945 23 K CB 0.266 32.792 32.500 0.043 0.000 0.732 23 K HN 0.715 nan 8.250 nan 0.000 0.451 24 E N -0.011 120.215 120.200 0.044 0.000 2.256 24 E HA 0.508 4.858 4.350 0.000 0.000 0.268 24 E C -0.436 176.184 176.600 0.034 0.000 0.877 24 E CA -0.527 55.893 56.400 0.034 0.000 0.757 24 E CB 1.626 31.342 29.700 0.027 0.000 1.183 24 E HN 0.134 nan 8.360 nan 0.000 0.418 25 S N 1.088 116.805 115.700 0.027 0.000 2.561 25 S HA 0.311 4.781 4.470 0.000 0.000 0.294 25 S C 1.863 176.475 174.600 0.021 0.000 1.294 25 S CA 2.076 60.289 58.200 0.023 0.000 1.055 25 S CB -0.562 62.646 63.200 0.014 0.000 0.819 25 S HN 2.198 nan 8.310 nan 0.000 0.503 26 N N 0.435 119.147 118.700 0.020 0.000 2.805 26 N HA -0.207 4.533 4.740 0.000 0.000 0.216 26 N C 0.913 176.441 175.510 0.031 0.000 0.930 26 N CA 2.014 55.074 53.050 0.017 0.000 1.376 26 N CB -2.426 36.064 38.487 0.005 0.000 0.939 26 N HN 1.371 nan 8.380 nan 0.000 0.583 27 G N 0.801 109.622 108.800 0.035 0.000 2.664 27 G HA2 0.471 4.431 3.960 0.000 0.000 0.242 27 G HA3 0.471 4.431 3.960 0.000 0.000 0.242 27 G C -1.800 173.136 174.900 0.060 0.000 1.225 27 G CA 0.368 45.494 45.100 0.042 0.000 0.849 27 G HN 0.671 nan 8.290 nan 0.000 0.581 28 P HA 0.133 nan 4.420 nan 0.000 0.270 28 P C -0.354 177.011 177.300 0.109 0.000 1.221 28 P CA -0.271 62.878 63.100 0.083 0.000 0.788 28 P CB 0.574 32.317 31.700 0.071 0.000 0.904 29 V N 2.116 122.114 119.914 0.140 0.000 2.378 29 V HA 0.224 4.344 4.120 0.000 0.000 0.288 29 V C 0.367 176.589 176.094 0.214 0.000 1.016 29 V CA -0.589 61.828 62.300 0.195 0.000 0.840 29 V CB 1.094 33.060 31.823 0.238 0.000 0.994 29 V HN 0.405 nan 8.190 nan 0.000 0.431 30 K N 3.589 124.131 120.400 0.237 0.000 2.249 30 K HA 0.648 4.968 4.320 0.000 0.000 0.280 30 K C -0.931 175.880 176.600 0.353 0.000 1.033 30 K CA -0.439 56.003 56.287 0.259 0.000 0.946 30 K CB 1.693 34.322 32.500 0.214 0.000 1.005 30 K HN 0.431 nan 8.250 nan 0.000 0.469 31 V N 3.721 123.800 119.914 0.275 0.000 2.443 31 V HA 0.496 4.616 4.120 0.000 0.000 0.293 31 V C -1.155 175.050 176.094 0.187 0.000 1.021 31 V CA -0.807 61.531 62.300 0.063 0.000 0.848 31 V CB 0.434 32.269 31.823 0.019 0.000 0.998 31 V HN 0.962 nan 8.190 nan 0.000 0.424 32 W N 3.803 124.992 121.300 -0.184 0.000 3.213 32 W HA 0.930 5.590 4.660 -0.001 0.000 0.318 32 W C -0.172 176.275 176.519 -0.120 0.000 1.248 32 W CA -0.042 57.232 57.345 -0.118 0.000 1.187 32 W CB 1.321 30.737 29.460 -0.072 0.000 1.403 32 W HN 0.999 nan 8.180 nan 0.000 0.556 33 G N 0.572 109.340 108.800 -0.054 0.000 2.368 33 G HA2 0.454 4.414 3.960 0.000 0.000 0.269 33 G HA3 0.454 4.414 3.960 0.000 0.000 0.269 33 G C -1.574 173.291 174.900 -0.058 0.000 1.291 33 G CA -0.206 44.805 45.100 -0.149 0.000 0.903 33 G HN 1.205 nan 8.290 nan 0.000 0.483 34 S N -0.990 114.664 115.700 -0.077 0.000 2.536 34 S HA 0.766 5.236 4.470 0.000 0.000 0.271 34 S C -1.334 173.226 174.600 -0.067 0.000 1.134 34 S CA -0.658 57.506 58.200 -0.060 0.000 0.897 34 S CB 1.093 64.275 63.200 -0.030 0.000 1.094 34 S HN 0.798 nan 8.310 nan 0.000 0.473 35 I N 4.319 124.844 120.570 -0.076 0.000 2.499 35 I HA 0.466 4.636 4.170 0.000 0.000 0.288 35 I C -0.320 175.755 176.117 -0.070 0.000 1.048 35 I CA -0.798 60.459 61.300 -0.073 0.000 1.062 35 I CB 2.194 40.138 38.000 -0.095 0.000 1.238 35 I HN 0.654 nan 8.210 nan 0.000 0.426 36 K N 2.900 123.265 120.400 -0.058 0.000 2.313 36 K HA 0.845 5.165 4.320 0.000 0.000 0.235 36 K C 0.621 177.185 176.600 -0.060 0.000 1.035 36 K CA -0.522 55.733 56.287 -0.053 0.000 0.868 36 K CB 1.645 34.123 32.500 -0.036 0.000 1.232 36 K HN 0.713 nan 8.250 nan 0.000 0.459 37 G N 0.080 108.850 108.800 -0.050 0.000 2.147 37 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 37 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 37 G C -0.318 174.540 174.900 -0.069 0.000 1.005 37 G CA 0.310 45.381 45.100 -0.048 0.000 0.713 37 G HN 0.332 nan 8.290 nan 0.000 0.515 38 L N 0.753 121.918 121.223 -0.097 0.000 2.387 38 L HA 0.682 5.022 4.340 0.000 0.000 0.266 38 L C 1.404 178.258 176.870 -0.026 0.000 1.059 38 L CA -0.459 54.285 54.840 -0.160 0.000 0.801 38 L CB 1.240 43.089 42.059 -0.351 0.000 1.223 38 L HN 0.308 nan 8.230 nan 0.000 0.456 39 T N -2.250 112.351 114.554 0.079 0.000 2.913 39 T HA 0.152 4.502 4.350 0.000 0.000 0.297 39 T C -0.026 174.803 174.700 0.215 0.000 1.029 39 T CA -0.788 61.402 62.100 0.149 0.000 1.104 39 T CB 1.056 70.027 68.868 0.171 0.000 0.964 39 T HN 0.627 nan 8.240 nan 0.000 0.532 40 E N 0.900 121.167 120.200 0.113 0.000 2.481 40 E HA 0.368 4.718 4.350 0.000 0.000 0.263 40 E C 0.778 177.430 176.600 0.087 0.000 0.992 40 E CA 0.921 57.374 56.400 0.088 0.000 0.938 40 E CB -0.452 29.275 29.700 0.044 0.000 0.933 40 E HN 1.158 nan 8.360 nan 0.000 0.453 41 G N 2.259 111.102 108.800 0.071 0.000 2.409 41 G HA2 -0.156 3.804 3.960 0.000 0.000 0.421 41 G HA3 -0.156 3.804 3.960 0.000 0.000 0.421 41 G C -0.961 173.936 174.900 -0.005 0.000 1.259 41 G CA -0.551 44.552 45.100 0.005 0.000 1.011 41 G HN 0.568 nan 8.290 nan 0.000 0.497 42 L N 1.332 122.492 121.223 -0.105 0.000 2.371 42 L HA 0.542 4.882 4.340 0.000 0.000 0.272 42 L C 0.315 177.020 176.870 -0.274 0.000 1.124 42 L CA -0.495 54.292 54.840 -0.089 0.000 0.816 42 L CB 0.881 42.904 42.059 -0.060 0.000 1.129 42 L HN 0.563 nan 8.230 nan 0.000 0.448 43 H N 1.701 120.793 119.070 0.036 0.000 2.782 43 H HA 0.209 4.766 4.556 0.001 0.000 0.347 43 H C -0.027 175.375 175.328 0.123 0.000 1.038 43 H CA -0.714 55.380 56.048 0.078 0.000 1.255 43 H CB 1.949 31.754 29.762 0.073 0.000 1.623 43 H HN 0.760 nan 8.280 nan 0.000 0.525 44 G N 1.793 110.737 108.800 0.241 0.000 2.321 44 G HA2 0.133 4.093 3.960 0.000 0.000 0.237 44 G HA3 0.133 4.093 3.960 0.000 0.000 0.237 44 G C -0.909 174.232 174.900 0.401 0.000 1.282 44 G CA 0.232 45.458 45.100 0.211 0.000 0.886 44 G HN 0.369 nan 8.290 nan 0.000 0.528 45 F N 2.912 122.939 119.950 0.129 0.000 2.659 45 F HA 0.580 5.107 4.527 0.001 0.000 0.342 45 F C 0.030 175.900 175.800 0.116 0.000 1.168 45 F CA -1.144 56.945 58.000 0.149 0.000 1.003 45 F CB 1.259 40.318 39.000 0.098 0.000 1.267 45 F HN 0.488 nan 8.300 nan 0.000 0.463 46 R N 3.865 124.348 120.500 -0.028 0.000 2.740 46 R HA 0.696 5.036 4.340 0.000 0.000 0.273 46 R C -1.708 174.582 176.300 -0.017 0.000 0.998 46 R CA -1.316 54.736 56.100 -0.079 0.000 0.900 46 R CB 2.548 32.759 30.300 -0.149 0.000 1.223 46 R HN 0.274 nan 8.270 nan 0.000 0.466 47 V N 2.846 122.738 119.914 -0.037 0.000 2.432 47 V HA 0.229 4.349 4.120 0.000 0.000 0.275 47 V C 0.217 176.353 176.094 0.070 0.000 1.043 47 V CA -0.310 62.004 62.300 0.023 0.000 0.925 47 V CB 0.814 32.642 31.823 0.009 0.000 0.985 47 V HN 0.591 nan 8.190 nan 0.000 0.466 48 H N 2.613 121.659 119.070 -0.040 0.000 2.525 48 H HA 0.249 4.804 4.556 -0.000 0.000 0.340 48 H C 0.826 176.076 175.328 -0.130 0.000 1.168 48 H CA -0.499 55.540 56.048 -0.015 0.000 1.247 48 H CB 2.268 32.042 29.762 0.020 0.000 1.568 48 H HN 0.744 nan 8.280 nan 0.000 0.536 49 E N 1.839 121.965 120.200 -0.123 0.000 2.085 49 E HA -0.136 4.214 4.350 0.000 0.000 0.194 49 E C -0.465 175.760 176.600 -0.626 0.000 0.994 49 E CA 1.206 57.325 56.400 -0.468 0.000 0.801 49 E CB 0.237 29.468 29.700 -0.782 0.000 0.743 49 E HN 0.245 nan 8.360 nan 0.000 0.453 50 F N -0.771 119.185 119.950 0.010 0.000 2.443 50 F HA 0.406 4.933 4.527 0.000 0.000 0.335 50 F C 0.935 176.708 175.800 -0.045 0.000 1.104 50 F CA -0.744 57.240 58.000 -0.027 0.000 1.013 50 F CB 1.761 40.758 39.000 -0.005 0.000 1.136 50 F HN -0.164 nan 8.300 nan 0.000 0.470 51 G N 1.364 110.228 108.800 0.106 0.000 3.581 51 G HA2 0.093 4.053 3.960 0.000 0.000 0.255 51 G HA3 0.093 4.053 3.960 0.000 0.000 0.255 51 G C -0.760 174.166 174.900 0.044 0.000 1.121 51 G CA -0.120 44.998 45.100 0.030 0.000 1.739 51 G HN 0.512 nan 8.290 nan 0.000 0.646 52 D N 0.510 120.955 120.400 0.075 0.000 2.453 52 D HA 0.186 4.826 4.640 0.000 0.000 0.238 52 D C -0.011 176.299 176.300 0.016 0.000 1.088 52 D CA -0.644 53.377 54.000 0.035 0.000 0.854 52 D CB 0.855 41.672 40.800 0.027 0.000 1.076 52 D HN 0.004 nan 8.370 nan 0.000 0.533 53 N N 1.822 120.520 118.700 -0.004 0.000 2.328 53 N HA 0.005 4.745 4.740 0.000 0.000 0.247 53 N C 1.311 176.811 175.510 -0.017 0.000 1.165 53 N CA 0.058 53.100 53.050 -0.014 0.000 0.873 53 N CB 0.770 39.245 38.487 -0.021 0.000 1.125 53 N HN 0.467 nan 8.380 nan 0.000 0.513 54 T N -2.768 111.775 114.554 -0.018 0.000 2.929 54 T HA -0.010 4.340 4.350 0.000 0.000 0.271 54 T C 1.116 175.804 174.700 -0.019 0.000 1.085 54 T CA 0.835 62.923 62.100 -0.020 0.000 1.125 54 T CB 0.081 68.934 68.868 -0.026 0.000 0.874 54 T HN 0.128 nan 8.240 nan 0.000 0.494 55 A N 0.459 123.269 122.820 -0.018 0.000 2.956 55 A HA 0.745 5.065 4.320 0.000 0.000 0.294 55 A C 1.130 178.703 177.584 -0.019 0.000 0.993 55 A CA -0.076 51.952 52.037 -0.016 0.000 1.032 55 A CB -0.656 18.336 19.000 -0.013 0.000 1.129 55 A HN 1.112 nan 8.150 nan 0.000 0.505 56 G N -0.649 108.137 108.800 -0.023 0.000 2.569 56 G HA2 -0.324 3.636 3.960 0.000 0.000 0.259 56 G HA3 -0.324 3.636 3.960 0.000 0.000 0.259 56 G C 1.015 175.890 174.900 -0.042 0.000 1.263 56 G CA 0.005 45.086 45.100 -0.032 0.000 0.928 56 G HN 0.925 nan 8.290 nan 0.000 0.572 57 C N 0.264 119.526 119.300 -0.064 0.000 2.437 57 C HA 0.124 4.584 4.460 0.000 0.000 0.283 57 C C 3.084 178.025 174.990 -0.081 0.000 1.424 57 C CA 1.732 60.688 59.018 -0.102 0.000 1.782 57 C CB -1.647 26.001 27.740 -0.153 0.000 1.833 57 C HN 0.831 nan 8.230 nan 0.000 0.532 58 T N 1.619 116.150 114.554 -0.039 0.000 2.821 58 T HA -0.129 4.221 4.350 0.000 0.000 0.267 58 T C 1.902 176.617 174.700 0.025 0.000 1.046 58 T CA 1.886 63.983 62.100 -0.005 0.000 1.139 58 T CB -0.347 68.522 68.868 0.002 0.000 0.871 58 T HN 0.767 nan 8.240 nan 0.000 0.454 59 S N 1.497 117.207 115.700 0.017 0.000 2.603 59 S HA 0.254 4.724 4.470 0.000 0.000 0.229 59 S C 2.088 176.752 174.600 0.107 0.000 0.972 59 S CA 0.407 58.629 58.200 0.037 0.000 0.935 59 S CB -0.374 62.828 63.200 0.003 0.000 0.769 59 S HN 0.484 nan 8.310 nan 0.000 0.536 60 A N 1.388 124.265 122.820 0.095 0.000 2.168 60 A HA 0.502 4.822 4.320 0.000 0.000 0.215 60 A C 1.565 179.328 177.584 0.299 0.000 1.152 60 A CA 0.615 52.742 52.037 0.150 0.000 0.716 60 A CB -1.243 17.755 19.000 -0.002 0.000 0.794 60 A HN 1.399 nan 8.150 nan 0.000 0.465 61 G N -0.816 108.174 108.800 0.317 0.000 2.642 61 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 61 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 61 G C -2.567 172.519 174.900 0.310 0.000 1.338 61 G CA -0.255 45.061 45.100 0.361 0.000 0.883 61 G HN 0.461 nan 8.290 nan 0.000 0.570 62 P HA 0.270 nan 4.420 nan 0.000 0.279 62 P C -0.071 177.148 177.300 -0.135 0.000 1.282 62 P CA -0.413 62.689 63.100 0.004 0.000 0.788 62 P CB 0.162 31.791 31.700 -0.118 0.000 1.139 63 H N -0.893 117.859 119.070 -0.530 0.000 3.034 63 H HA -0.004 4.552 4.556 -0.000 0.000 0.324 63 H C 0.157 175.250 175.328 -0.391 0.000 1.015 63 H CA -0.637 55.020 56.048 -0.652 0.000 1.429 63 H CB -0.184 29.106 29.762 -0.787 0.000 1.429 63 H HN 0.282 nan 8.280 nan 0.000 0.585 64 F N 2.978 122.771 119.950 -0.262 0.000 2.578 64 F HA 0.207 4.734 4.527 -0.000 0.000 0.381 64 F C 0.289 176.002 175.800 -0.145 0.000 1.069 64 F CA 0.300 58.172 58.000 -0.213 0.000 1.231 64 F CB -0.739 38.152 39.000 -0.182 0.000 1.086 64 F HN 0.834 nan 8.300 nan 0.000 0.564 79 R N 1.120 121.385 120.500 -0.393 0.000 2.510 79 R HA 0.547 4.887 4.340 0.000 0.000 0.287 79 R C -1.357 174.652 176.300 -0.485 0.000 1.084 79 R CA -0.385 55.513 56.100 -0.337 0.000 0.934 79 R CB 1.100 31.303 30.300 -0.162 0.000 1.201 79 R HN 0.784 nan 8.270 nan 0.000 0.431 80 H N 1.541 120.581 119.070 -0.049 0.000 2.616 80 H HA 0.145 4.701 4.556 -0.000 0.000 0.353 80 H C 1.237 176.460 175.328 -0.174 0.000 1.170 80 H CA -0.553 55.426 56.048 -0.115 0.000 1.212 80 H CB 2.272 32.003 29.762 -0.052 0.000 1.653 80 H HN 0.336 nan 8.280 nan 0.000 0.537 81 V N 1.324 121.122 119.914 -0.193 0.000 2.568 81 V HA -0.109 4.011 4.120 0.000 0.000 0.253 81 V C 1.666 177.690 176.094 -0.117 0.000 1.072 81 V CA 2.407 64.533 62.300 -0.290 0.000 1.084 81 V CB -0.913 30.494 31.823 -0.695 0.000 0.676 81 V HN 0.932 nan 8.190 nan 0.000 0.469 82 G N -0.452 108.315 108.800 -0.054 0.000 2.920 82 G HA2 0.001 3.961 3.960 0.000 0.000 0.208 82 G HA3 0.001 3.961 3.960 0.000 0.000 0.208 82 G C 0.146 175.020 174.900 -0.043 0.000 1.159 82 G CA 0.216 45.337 45.100 0.036 0.000 0.784 82 G HN 0.571 nan 8.290 nan 0.000 0.535 83 D N 1.085 121.465 120.400 -0.034 0.000 2.435 83 D HA 0.174 4.814 4.640 0.000 0.000 0.230 83 D C 1.558 177.863 176.300 0.007 0.000 1.215 83 D CA -0.126 53.843 54.000 -0.052 0.000 0.947 83 D CB 1.200 41.989 40.800 -0.018 0.000 1.048 83 D HN 0.112 nan 8.370 nan 0.000 0.512 84 L N 1.086 122.329 121.223 0.034 0.000 2.395 84 L HA 0.092 4.432 4.340 0.000 0.000 0.218 84 L C 1.594 178.557 176.870 0.156 0.000 1.130 84 L CA 0.467 55.380 54.840 0.122 0.000 0.826 84 L CB -0.383 41.785 42.059 0.182 0.000 0.941 84 L HN 0.571 nan 8.230 nan 0.000 0.451 85 G N 0.010 108.884 108.800 0.123 0.000 2.501 85 G HA2 -0.196 3.764 3.960 0.000 0.000 0.213 85 G HA3 -0.196 3.764 3.960 0.000 0.000 0.213 85 G C -0.646 174.342 174.900 0.147 0.000 1.158 85 G CA -0.578 44.586 45.100 0.106 0.000 1.079 85 G HN 0.167 nan 8.290 nan 0.000 0.586 86 N N 0.157 118.925 118.700 0.113 0.000 2.272 86 N HA 0.639 5.379 4.740 0.000 0.000 0.305 86 N C 0.133 175.660 175.510 0.028 0.000 1.103 86 N CA 0.254 53.364 53.050 0.100 0.000 0.791 86 N CB 2.324 40.844 38.487 0.055 0.000 1.356 86 N HN 1.273 nan 8.380 nan 0.000 0.486 87 V N -1.199 118.700 119.914 -0.026 0.000 2.966 87 V HA 0.720 4.840 4.120 0.000 0.000 0.317 87 V C 0.081 176.168 176.094 -0.011 0.000 1.070 87 V CA -0.323 61.894 62.300 -0.138 0.000 1.008 87 V CB 1.534 33.136 31.823 -0.369 0.000 1.070 87 V HN 0.570 nan 8.190 nan 0.000 0.457 88 T N 2.821 117.359 114.554 -0.025 0.000 2.791 88 T HA 0.746 5.096 4.350 0.000 0.000 0.288 88 T C -0.022 174.692 174.700 0.023 0.000 0.999 88 T CA 0.126 62.239 62.100 0.022 0.000 0.952 88 T CB 1.111 69.981 68.868 0.003 0.000 0.938 88 T HN 1.309 nan 8.240 nan 0.000 0.444 89 A N 3.522 126.390 122.820 0.080 0.000 2.331 89 A HA 0.607 4.927 4.320 0.000 0.000 0.283 89 A C 0.409 178.016 177.584 0.037 0.000 1.142 89 A CA -0.810 51.256 52.037 0.049 0.000 0.812 89 A CB 0.175 19.223 19.000 0.080 0.000 1.074 89 A HN 0.872 nan 8.150 nan 0.000 0.497 90 D N 1.398 121.807 120.400 0.014 0.000 2.440 90 D HA 0.214 4.854 4.640 0.000 0.000 0.269 90 D C 1.249 177.558 176.300 0.015 0.000 1.249 90 D CA 0.154 54.161 54.000 0.012 0.000 1.055 90 D CB 0.233 41.034 40.800 0.003 0.000 1.104 90 D HN 0.314 nan 8.370 nan 0.000 0.561 91 K N -1.506 118.901 120.400 0.011 0.000 2.280 91 K HA -0.088 4.232 4.320 0.000 0.000 0.202 91 K C 0.736 177.341 176.600 0.009 0.000 1.047 91 K CA 1.277 57.571 56.287 0.012 0.000 0.942 91 K CB -0.939 31.566 32.500 0.008 0.000 0.739 91 K HN 0.483 nan 8.250 nan 0.000 0.457 92 D N 0.309 120.712 120.400 0.005 0.000 2.340 92 D HA 0.171 4.811 4.640 0.000 0.000 0.220 92 D C 1.134 177.433 176.300 -0.002 0.000 1.039 92 D CA 0.948 54.948 54.000 0.001 0.000 0.866 92 D CB 0.237 41.036 40.800 -0.002 0.000 0.913 92 D HN 0.595 nan 8.370 nan 0.000 0.523 93 G N 0.376 109.176 108.800 0.001 0.000 2.137 93 G HA2 -0.246 3.714 3.960 0.000 0.000 0.237 93 G HA3 -0.246 3.714 3.960 0.000 0.000 0.237 93 G C 0.125 175.009 174.900 -0.027 0.000 1.002 93 G CA 0.128 45.223 45.100 -0.008 0.000 0.702 93 G HN 0.259 nan 8.290 nan 0.000 0.515 94 V N 0.228 120.130 119.914 -0.021 0.000 2.448 94 V HA 0.827 4.947 4.120 0.000 0.000 0.295 94 V C 0.459 176.532 176.094 -0.035 0.000 1.025 94 V CA -0.301 61.980 62.300 -0.032 0.000 0.859 94 V CB 1.785 33.594 31.823 -0.023 0.000 0.988 94 V HN 1.216 nan 8.190 nan 0.000 0.431 95 A N 3.306 126.091 122.820 -0.058 0.000 2.273 95 A HA 0.652 4.972 4.320 0.000 0.000 0.315 95 A C -0.557 176.981 177.584 -0.077 0.000 1.256 95 A CA -0.614 51.381 52.037 -0.071 0.000 0.851 95 A CB 0.297 19.231 19.000 -0.109 0.000 1.172 95 A HN 0.750 nan 8.150 nan 0.000 0.508 96 D N 1.921 122.289 120.400 -0.053 0.000 2.277 96 D HA 0.392 5.032 4.640 0.000 0.000 0.249 96 D C -0.268 175.997 176.300 -0.057 0.000 1.134 96 D CA 0.275 54.252 54.000 -0.038 0.000 0.863 96 D CB 1.761 42.555 40.800 -0.010 0.000 1.143 96 D HN 0.185 nan 8.370 nan 0.000 0.458 97 V N 1.648 121.526 119.914 -0.060 0.000 2.435 97 V HA 0.513 4.633 4.120 0.000 0.000 0.290 97 V C 0.204 176.317 176.094 0.032 0.000 1.030 97 V CA -0.457 61.792 62.300 -0.085 0.000 0.881 97 V CB 1.732 33.432 31.823 -0.204 0.000 0.983 97 V HN 0.523 nan 8.190 nan 0.000 0.445 98 S N 5.498 121.218 115.700 0.034 0.000 2.609 98 S HA 0.682 5.152 4.470 0.000 0.000 0.250 98 S C -1.175 173.465 174.600 0.067 0.000 1.112 98 S CA -0.331 57.920 58.200 0.085 0.000 1.102 98 S CB 0.263 63.493 63.200 0.050 0.000 1.124 98 S HN 0.567 nan 8.310 nan 0.000 0.460 99 I N 2.948 123.579 120.570 0.102 0.000 2.730 99 I HA 0.504 4.674 4.170 0.000 0.000 0.298 99 I C -0.397 175.788 176.117 0.114 0.000 1.089 99 I CA -0.606 60.755 61.300 0.101 0.000 1.041 99 I CB 2.348 40.431 38.000 0.138 0.000 1.235 99 I HN 0.487 nan 8.210 nan 0.000 0.423 100 E N 4.057 124.313 120.200 0.094 0.000 2.187 100 E HA 0.316 4.666 4.350 0.000 0.000 0.268 100 E C -1.535 175.127 176.600 0.103 0.000 0.896 100 E CA -0.607 55.852 56.400 0.097 0.000 0.766 100 E CB 2.208 31.948 29.700 0.067 0.000 1.142 100 E HN 0.374 nan 8.360 nan 0.000 0.408 101 D N 1.531 122.004 120.400 0.122 0.000 2.788 101 D HA 0.178 4.818 4.640 0.000 0.000 0.247 101 D C -0.446 175.920 176.300 0.111 0.000 1.236 101 D CA -0.457 53.613 54.000 0.116 0.000 0.898 101 D CB 1.884 42.769 40.800 0.142 0.000 1.401 101 D HN 0.226 nan 8.370 nan 0.000 0.549 102 S N 1.886 117.640 115.700 0.090 0.000 2.540 102 S HA 0.070 4.540 4.470 0.000 0.000 0.218 102 S C 1.673 176.332 174.600 0.098 0.000 0.977 102 S CA -0.208 58.043 58.200 0.085 0.000 0.918 102 S CB 0.753 63.991 63.200 0.063 0.000 0.806 102 S HN 0.429 nan 8.310 nan 0.000 0.496 103 V N 2.139 122.116 119.914 0.105 0.000 2.575 103 V HA 0.178 4.298 4.120 0.000 0.000 0.242 103 V C 1.093 177.287 176.094 0.167 0.000 1.045 103 V CA 0.545 62.919 62.300 0.124 0.000 1.065 103 V CB -0.362 31.496 31.823 0.059 0.000 0.717 103 V HN 0.546 nan 8.190 nan 0.000 0.467 104 I N -1.488 119.168 120.570 0.142 0.000 2.945 104 I HA 0.558 4.728 4.170 0.000 0.000 0.292 104 I C 0.122 176.345 176.117 0.176 0.000 1.093 104 I CA 0.294 61.698 61.300 0.174 0.000 1.336 104 I CB 1.102 39.197 38.000 0.158 0.000 1.435 104 I HN 0.100 nan 8.210 nan 0.000 0.593 105 S N 1.947 117.749 115.700 0.170 0.000 2.651 105 S HA 0.578 5.048 4.470 0.000 0.000 0.279 105 S C -0.098 174.537 174.600 0.058 0.000 1.148 105 S CA -0.888 57.382 58.200 0.117 0.000 0.837 105 S CB 1.685 64.954 63.200 0.114 0.000 1.138 105 S HN 0.700 nan 8.310 nan 0.000 0.478 106 L N 2.157 123.403 121.223 0.038 0.000 2.769 106 L HA 0.364 4.704 4.340 0.000 0.000 0.240 106 L C 0.205 177.075 176.870 0.000 0.000 1.163 106 L CA -0.090 54.745 54.840 -0.008 0.000 0.962 106 L CB 0.120 42.181 42.059 0.003 0.000 1.258 106 L HN 0.662 nan 8.230 nan 0.000 0.513 107 S N -2.025 113.687 115.700 0.021 0.000 2.671 107 S HA 0.838 5.308 4.470 0.000 0.000 0.277 107 S C 0.115 174.732 174.600 0.028 0.000 1.165 107 S CA -0.215 57.995 58.200 0.017 0.000 0.822 107 S CB 2.113 65.322 63.200 0.014 0.000 1.150 107 S HN 0.273 nan 8.310 nan 0.000 0.479 108 G N 1.702 110.514 108.800 0.020 0.000 2.569 108 G HA2 -0.281 3.679 3.960 0.000 0.000 0.259 108 G HA3 -0.281 3.679 3.960 0.000 0.000 0.259 108 G C 0.312 175.243 174.900 0.052 0.000 1.263 108 G CA 0.583 45.694 45.100 0.018 0.000 0.928 108 G HN 1.107 nan 8.290 nan 0.000 0.572 109 D N -0.617 119.805 120.400 0.037 0.000 2.117 109 D HA -0.129 4.511 4.640 0.000 0.000 0.197 109 D C 1.365 177.862 176.300 0.328 0.000 0.987 109 D CA 1.925 55.991 54.000 0.111 0.000 0.829 109 D CB -0.281 40.522 40.800 0.005 0.000 0.961 109 D HN 0.490 nan 8.370 nan 0.000 0.460 110 H N -0.136 119.009 119.070 0.125 0.000 2.567 110 H HA 0.206 4.763 4.556 0.000 0.000 0.294 110 H C 0.012 175.503 175.328 0.271 0.000 1.050 110 H CA -1.422 54.753 56.048 0.212 0.000 1.168 110 H CB -1.049 28.769 29.762 0.094 0.000 1.422 110 H HN 0.171 nan 8.280 nan 0.000 0.562 111 C N 2.031 121.491 119.300 0.266 0.000 2.596 111 C HA 0.054 4.514 4.460 0.000 0.000 0.414 111 C C 2.167 177.109 174.990 -0.080 0.000 1.396 111 C CA -0.234 58.832 59.018 0.080 0.000 1.698 111 C CB -1.402 26.348 27.740 0.018 0.000 2.572 111 C HN 0.726 nan 8.230 nan 0.000 0.604 112 I N 4.140 124.608 120.570 -0.170 0.000 3.956 112 I HA 0.354 4.524 4.170 0.000 0.000 0.333 112 I C 0.529 176.427 176.117 -0.366 0.000 1.302 112 I CA -0.153 60.923 61.300 -0.373 0.000 1.122 112 I CB -0.317 37.495 38.000 -0.315 0.000 1.013 112 I HN 0.474 nan 8.210 nan 0.000 0.405 113 I N 3.572 123.980 120.570 -0.270 0.000 2.683 113 I HA 0.132 4.302 4.170 0.000 0.000 0.286 113 I C 1.514 177.516 176.117 -0.193 0.000 1.175 113 I CA 1.486 62.651 61.300 -0.225 0.000 1.429 113 I CB 0.498 38.407 38.000 -0.151 0.000 1.371 113 I HN 0.551 nan 8.210 nan 0.000 0.569 114 G N 4.875 113.575 108.800 -0.166 0.000 2.159 114 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 114 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 114 G C 0.401 175.216 174.900 -0.141 0.000 0.977 114 G CA -0.191 44.835 45.100 -0.123 0.000 0.652 114 G HN 0.606 nan 8.290 nan 0.000 0.531 115 R N -0.704 119.667 120.500 -0.214 0.000 2.843 115 R HA 0.713 5.053 4.340 0.000 0.000 0.232 115 R C -0.431 175.777 176.300 -0.155 0.000 1.305 115 R CA -0.322 55.641 56.100 -0.229 0.000 1.096 115 R CB 0.745 30.785 30.300 -0.433 0.000 1.455 115 R HN 0.125 nan 8.270 nan 0.000 0.520 116 T N 1.561 116.050 114.554 -0.108 0.000 2.797 116 T HA 0.327 4.677 4.350 0.000 0.000 0.279 116 T C -0.949 173.726 174.700 -0.042 0.000 0.991 116 T CA -0.608 61.456 62.100 -0.061 0.000 0.979 116 T CB 1.215 70.062 68.868 -0.034 0.000 0.943 116 T HN 0.156 nan 8.240 nan 0.000 0.444 117 L N 4.858 126.052 121.223 -0.048 0.000 2.289 117 L HA 0.733 5.073 4.340 0.000 0.000 0.285 117 L C -0.998 175.833 176.870 -0.065 0.000 1.049 117 L CA -0.176 54.629 54.840 -0.058 0.000 0.804 117 L CB 0.887 42.935 42.059 -0.017 0.000 1.195 117 L HN 0.444 nan 8.230 nan 0.000 0.428 118 V N 5.276 125.153 119.914 -0.061 0.000 2.789 118 V HA 0.498 4.618 4.120 0.000 0.000 0.311 118 V C -0.796 175.325 176.094 0.044 0.000 1.073 118 V CA -0.822 61.419 62.300 -0.099 0.000 0.921 118 V CB 2.072 33.701 31.823 -0.324 0.000 1.009 118 V HN 0.550 nan 8.190 nan 0.000 0.426 119 V N 4.541 124.480 119.914 0.042 0.000 2.417 119 V HA 0.556 4.676 4.120 0.000 0.000 0.291 119 V C -0.305 175.826 176.094 0.061 0.000 1.024 119 V CA -0.154 62.264 62.300 0.197 0.000 0.861 119 V CB 1.093 33.024 31.823 0.180 0.000 0.985 119 V HN 0.918 nan 8.190 nan 0.000 0.436 120 H N 3.861 123.039 119.070 0.180 0.000 2.496 120 H HA 0.265 4.821 4.556 -0.000 0.000 0.342 120 H C 0.639 176.117 175.328 0.249 0.000 1.170 120 H CA 0.154 56.303 56.048 0.170 0.000 1.274 120 H CB 2.110 31.969 29.762 0.162 0.000 1.538 120 H HN 0.848 nan 8.280 nan 0.000 0.542 121 E N 1.136 121.517 120.200 0.302 0.000 2.072 121 E HA -0.109 4.241 4.350 0.000 0.000 0.191 121 E C -0.147 176.575 176.600 0.202 0.000 0.985 121 E CA 1.000 57.563 56.400 0.271 0.000 0.801 121 E CB 0.337 30.133 29.700 0.160 0.000 0.750 121 E HN 0.292 nan 8.360 nan 0.000 0.452 122 K N 0.182 120.671 120.400 0.149 0.000 2.139 122 K HA 0.471 4.791 4.320 0.000 0.000 0.243 122 K C -0.412 176.198 176.600 0.016 0.000 0.983 122 K CA -0.364 55.941 56.287 0.031 0.000 0.890 122 K CB 1.318 33.843 32.500 0.041 0.000 1.090 122 K HN 0.139 nan 8.250 nan 0.000 0.445 123 A N 0.934 123.727 122.820 -0.045 0.000 2.425 123 A HA 0.056 4.376 4.320 0.000 0.000 0.242 123 A C 0.040 177.626 177.584 0.003 0.000 1.077 123 A CA -0.075 51.946 52.037 -0.026 0.000 0.781 123 A CB 0.021 18.994 19.000 -0.046 0.000 1.020 123 A HN 0.652 nan 8.150 nan 0.000 0.494 124 D N 1.006 121.414 120.400 0.012 0.000 2.345 124 D HA 0.420 5.060 4.640 0.000 0.000 0.247 124 D C 0.909 177.213 176.300 0.007 0.000 1.108 124 D CA 1.360 55.363 54.000 0.004 0.000 0.894 124 D CB 0.200 41.007 40.800 0.011 0.000 1.203 124 D HN 1.050 nan 8.370 nan 0.000 0.430 143 R N 2.028 122.494 120.500 -0.057 0.000 2.220 143 R HA 0.397 4.737 4.340 0.000 0.000 0.340 143 R C 0.634 176.852 176.300 -0.138 0.000 1.076 143 R CA -0.097 55.862 56.100 -0.234 0.000 0.920 143 R CB 0.354 30.488 30.300 -0.277 0.000 1.062 143 R HN 0.314 nan 8.270 nan 0.000 0.469 144 L N 1.503 122.659 121.223 -0.112 0.000 2.162 144 L HA 0.182 4.522 4.340 0.000 0.000 0.205 144 L C 0.898 177.726 176.870 -0.071 0.000 1.086 144 L CA 0.586 55.389 54.840 -0.061 0.000 0.778 144 L CB -0.028 42.012 42.059 -0.033 0.000 0.928 144 L HN 0.575 nan 8.230 nan 0.000 0.446 145 A N -0.984 121.783 122.820 -0.087 0.000 2.612 145 A HA 0.639 4.959 4.320 0.000 0.000 0.293 145 A C -1.132 176.404 177.584 -0.080 0.000 1.075 145 A CA -0.517 51.479 52.037 -0.067 0.000 0.680 145 A CB 1.314 20.289 19.000 -0.041 0.000 1.279 145 A HN 0.247 nan 8.150 nan 0.000 0.411 146 C N -0.937 118.323 119.300 -0.067 0.000 3.320 146 C HA 1.061 5.521 4.460 0.000 0.000 0.335 146 C C 0.098 175.063 174.990 -0.041 0.000 1.430 146 C CA -0.019 58.957 59.018 -0.070 0.000 1.271 146 C CB 1.215 28.885 27.740 -0.117 0.000 1.609 146 C HN 2.473 nan 8.230 nan 0.000 0.457 147 G N -0.216 108.564 108.800 -0.033 0.000 2.646 147 G HA2 0.629 4.589 3.960 0.000 0.000 0.291 147 G HA3 0.629 4.589 3.960 0.000 0.000 0.291 147 G C -1.719 173.165 174.900 -0.027 0.000 1.445 147 G CA -0.476 44.610 45.100 -0.022 0.000 0.814 147 G HN 1.298 nan 8.290 nan 0.000 0.495 148 V N 1.068 120.965 119.914 -0.029 0.000 2.546 148 V HA 0.324 4.444 4.120 0.000 0.000 0.284 148 V C 0.482 176.545 176.094 -0.052 0.000 1.050 148 V CA -0.393 61.880 62.300 -0.045 0.000 0.981 148 V CB 1.300 33.100 31.823 -0.039 0.000 0.990 148 V HN 0.538 nan 8.190 nan 0.000 0.474 149 I N 4.396 124.907 120.570 -0.099 0.000 2.379 149 I HA 0.440 4.610 4.170 0.000 0.000 0.290 149 I C 0.964 177.005 176.117 -0.127 0.000 1.063 149 I CA 0.587 61.803 61.300 -0.140 0.000 1.351 149 I CB 0.547 38.358 38.000 -0.315 0.000 1.410 149 I HN 0.744 nan 8.210 nan 0.000 0.505 150 G N 6.378 115.133 108.800 -0.075 0.000 2.511 150 G HA2 0.688 4.648 3.960 0.000 0.000 0.318 150 G HA3 0.688 4.648 3.960 0.000 0.000 0.318 150 G C -0.469 174.404 174.900 -0.046 0.000 1.210 150 G CA -0.863 44.202 45.100 -0.058 0.000 0.969 150 G HN 0.469 nan 8.290 nan 0.000 0.484 151 I N 1.120 121.667 120.570 -0.037 0.000 2.618 151 I HA 0.336 4.506 4.170 0.000 0.000 0.284 151 I C 0.927 177.044 176.117 0.000 0.000 1.146 151 I CA 0.186 61.474 61.300 -0.020 0.000 1.425 151 I CB 1.014 39.004 38.000 -0.018 0.000 1.383 151 I HN 0.499 nan 8.210 nan 0.000 0.562 152 A N 6.058 128.888 122.820 0.017 0.000 2.350 152 A HA 0.538 4.858 4.320 0.000 0.000 0.318 152 A C -0.386 177.218 177.584 0.033 0.000 1.132 152 A CA -0.593 51.459 52.037 0.026 0.000 0.811 152 A CB 1.402 20.425 19.000 0.037 0.000 1.313 152 A HN 0.725 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.820 119.800 0.034 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481