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 3gtv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA 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 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 T N 1.455 116.049 114.554 0.067 0.000 2.910 2 T HA 0.492 4.842 4.350 -0.001 0.000 0.293 2 T C -0.052 174.706 174.700 0.097 0.000 1.015 2 T CA 0.193 62.333 62.100 0.066 0.000 1.094 2 T CB 1.056 69.953 68.868 0.050 0.000 0.968 2 T HN 0.419 nan 8.240 nan 0.000 0.521 3 K N 0.877 121.330 120.400 0.088 0.000 2.371 3 K HA 0.779 5.099 4.320 -0.001 0.000 0.251 3 K C -0.772 175.875 176.600 0.079 0.000 0.934 3 K CA -0.852 55.504 56.287 0.115 0.000 0.798 3 K CB 2.387 34.957 32.500 0.118 0.000 1.204 3 K HN 0.675 nan 8.250 nan 0.000 0.427 4 A N 1.319 124.207 122.820 0.113 0.000 2.530 4 A HA 0.877 5.197 4.320 -0.001 0.000 0.288 4 A C -1.580 176.117 177.584 0.188 0.000 1.172 4 A CA -0.738 51.338 52.037 0.065 0.000 0.733 4 A CB 2.002 20.932 19.000 -0.117 0.000 1.320 4 A HN 0.421 nan 8.150 nan 0.000 0.419 5 V N -1.332 118.668 119.914 0.143 0.000 3.216 5 V HA 0.698 4.818 4.120 -0.001 0.000 0.302 5 V C -1.657 174.525 176.094 0.147 0.000 1.286 5 V CA -0.122 62.267 62.300 0.148 0.000 1.048 5 V CB 1.951 33.786 31.823 0.021 0.000 1.081 5 V HN 1.855 nan 8.190 nan 0.000 0.442 6 C N 4.010 123.391 119.300 0.134 0.000 2.752 6 C HA 0.714 5.174 4.460 -0.001 0.000 0.360 6 C C -1.076 173.940 174.990 0.042 0.000 1.081 6 C CA -0.350 58.733 59.018 0.108 0.000 1.272 6 C CB 0.672 28.550 27.740 0.230 0.000 1.754 6 C HN 0.838 nan 8.230 nan 0.000 0.483 7 V N 7.486 127.411 119.914 0.018 0.000 2.348 7 V HA 0.341 4.460 4.120 -0.001 0.000 0.270 7 V C 0.183 176.279 176.094 0.003 0.000 1.037 7 V CA -0.152 62.150 62.300 0.002 0.000 0.872 7 V CB 1.059 32.879 31.823 -0.006 0.000 1.002 7 V HN 0.728 nan 8.190 nan 0.000 0.464 8 L N 6.120 127.346 121.223 0.005 0.000 2.290 8 L HA 0.539 4.879 4.340 -0.001 0.000 0.284 8 L C 0.174 177.036 176.870 -0.014 0.000 1.078 8 L CA -0.073 54.767 54.840 -0.000 0.000 0.815 8 L CB 0.528 42.598 42.059 0.017 0.000 1.162 8 L HN 0.579 nan 8.230 nan 0.000 0.435 9 K N 1.627 122.015 120.400 -0.020 0.000 2.482 9 K HA 0.832 5.152 4.320 -0.001 0.000 0.257 9 K C -0.229 176.353 176.600 -0.029 0.000 0.969 9 K CA -0.703 55.570 56.287 -0.023 0.000 0.842 9 K CB 2.654 35.142 32.500 -0.019 0.000 1.359 9 K HN 0.692 nan 8.250 nan 0.000 0.441 10 G N -0.217 108.567 108.800 -0.027 0.000 2.846 10 G HA2 0.152 4.112 3.960 -0.001 0.000 0.299 10 G HA3 0.152 4.112 3.960 -0.001 0.000 0.299 10 G C -0.730 174.157 174.900 -0.020 0.000 1.242 10 G CA -0.360 44.723 45.100 -0.029 0.000 0.800 10 G HN 0.508 nan 8.290 nan 0.000 0.538 11 D N -0.376 120.014 120.400 -0.017 0.000 2.346 11 D HA 0.190 4.829 4.640 -0.001 0.000 0.206 11 D C 1.469 177.763 176.300 -0.009 0.000 1.001 11 D CA 0.891 54.884 54.000 -0.011 0.000 0.871 11 D CB 0.810 41.606 40.800 -0.007 0.000 0.943 11 D HN 0.413 nan 8.370 nan 0.000 0.518 12 G N 0.884 109.677 108.800 -0.011 0.000 2.940 12 G HA2 0.319 4.279 3.960 -0.001 0.000 0.164 12 G HA3 0.319 4.279 3.960 -0.001 0.000 0.164 12 G C -1.588 173.304 174.900 -0.013 0.000 1.326 12 G CA -0.432 44.662 45.100 -0.009 0.000 1.020 12 G HN -0.080 nan 8.290 nan 0.000 0.586 13 P HA 0.157 nan 4.420 nan 0.000 0.227 13 P C 0.331 177.614 177.300 -0.028 0.000 1.161 13 P CA -0.007 63.081 63.100 -0.019 0.000 0.788 13 P CB 0.117 31.807 31.700 -0.016 0.000 0.822 14 V N 2.201 122.094 119.914 -0.036 0.000 2.585 14 V HA 0.173 4.292 4.120 -0.001 0.000 0.296 14 V C 0.340 176.410 176.094 -0.040 0.000 1.035 14 V CA 0.345 62.615 62.300 -0.050 0.000 1.084 14 V CB -0.300 31.484 31.823 -0.065 0.000 0.953 14 V HN 0.295 nan 8.190 nan 0.000 0.483 15 Q N 3.656 123.431 119.800 -0.041 0.000 2.545 15 Q HA 0.752 5.092 4.340 -0.001 0.000 0.273 15 Q C -0.733 175.247 176.000 -0.034 0.000 0.975 15 Q CA -0.610 55.175 55.803 -0.031 0.000 0.876 15 Q CB 2.166 30.888 28.738 -0.025 0.000 1.472 15 Q HN 0.863 nan 8.270 nan 0.000 0.389 16 G N 1.027 109.811 108.800 -0.027 0.000 2.548 16 G HA2 0.645 4.604 3.960 -0.001 0.000 0.301 16 G HA3 0.645 4.604 3.960 -0.001 0.000 0.301 16 G C -1.738 173.143 174.900 -0.031 0.000 1.349 16 G CA -0.885 44.195 45.100 -0.034 0.000 0.792 16 G HN 0.595 nan 8.290 nan 0.000 0.481 17 I N 0.670 121.210 120.570 -0.051 0.000 2.466 17 I HA 0.444 4.613 4.170 -0.001 0.000 0.289 17 I C -0.931 175.108 176.117 -0.129 0.000 1.026 17 I CA -0.812 60.447 61.300 -0.068 0.000 1.078 17 I CB 2.126 40.085 38.000 -0.069 0.000 1.249 17 I HN 0.128 nan 8.210 nan 0.000 0.429 18 I N 5.577 126.063 120.570 -0.140 0.000 2.436 18 I HA 0.365 4.535 4.170 -0.001 0.000 0.289 18 I C -0.472 175.361 176.117 -0.473 0.000 1.010 18 I CA -0.597 60.525 61.300 -0.297 0.000 1.098 18 I CB 1.600 39.504 38.000 -0.160 0.000 1.266 18 I HN 0.556 nan 8.210 nan 0.000 0.434 19 N N 6.039 124.223 118.700 -0.860 0.000 2.456 19 N HA 0.580 5.320 4.740 -0.001 0.000 0.296 19 N C -1.203 173.669 175.510 -1.063 0.000 1.102 19 N CA -0.283 52.178 53.050 -0.981 0.000 0.924 19 N CB 2.129 39.658 38.487 -1.598 0.000 1.186 19 N HN 0.201 nan 8.380 nan 0.000 0.492 20 F N 0.141 119.870 119.950 -0.368 0.000 2.532 20 F HA 0.404 4.930 4.527 -0.001 0.000 0.321 20 F C 0.462 176.308 175.800 0.076 0.000 1.089 20 F CA -0.760 57.193 58.000 -0.078 0.000 0.926 20 F CB 1.946 40.932 39.000 -0.022 0.000 1.168 20 F HN 0.287 nan 8.300 nan 0.000 0.459 21 E N 2.099 122.551 120.200 0.420 0.000 2.278 21 E HA 0.241 4.591 4.350 -0.001 0.000 0.272 21 E C -1.769 174.983 176.600 0.255 0.000 0.890 21 E CA -0.665 55.951 56.400 0.360 0.000 0.770 21 E CB 1.965 31.952 29.700 0.478 0.000 1.212 21 E HN 0.749 nan 8.360 nan 0.000 0.415 22 Q N 4.562 124.471 119.800 0.180 0.000 2.363 22 Q HA 0.234 4.573 4.340 -0.001 0.000 0.265 22 Q C 0.310 176.368 176.000 0.097 0.000 1.032 22 Q CA -0.585 55.297 55.803 0.131 0.000 0.746 22 Q CB 0.914 29.720 28.738 0.114 0.000 1.237 22 Q HN 0.423 nan 8.270 nan 0.000 0.475 23 K N 1.325 121.774 120.400 0.082 0.000 2.057 23 K HA -0.011 4.309 4.320 -0.001 0.000 0.206 23 K C 0.039 176.668 176.600 0.047 0.000 1.050 23 K CA 1.134 57.457 56.287 0.059 0.000 0.935 23 K CB 0.345 32.871 32.500 0.043 0.000 0.715 23 K HN 0.550 nan 8.250 nan 0.000 0.439 24 E N 0.842 121.070 120.200 0.046 0.000 2.244 24 E HA 0.160 4.510 4.350 -0.001 0.000 0.266 24 E C -0.500 176.123 176.600 0.039 0.000 0.914 24 E CA -0.528 55.894 56.400 0.036 0.000 0.794 24 E CB 1.791 31.508 29.700 0.030 0.000 1.210 24 E HN 0.018 nan 8.360 nan 0.000 0.414 25 S N 1.354 117.072 115.700 0.031 0.000 2.545 25 S HA 0.171 4.640 4.470 -0.001 0.000 0.275 25 S C 0.378 174.992 174.600 0.024 0.000 1.299 25 S CA -0.260 57.958 58.200 0.029 0.000 1.048 25 S CB 0.236 63.449 63.200 0.022 0.000 0.938 25 S HN 0.583 nan 8.310 nan 0.000 0.496 26 N N 0.361 119.076 118.700 0.026 0.000 2.828 26 N HA -0.115 4.625 4.740 -0.001 0.000 0.248 26 N C 0.157 175.684 175.510 0.028 0.000 1.044 26 N CA 1.534 54.595 53.050 0.019 0.000 0.851 26 N CB -1.525 36.963 38.487 0.001 0.000 1.136 26 N HN 0.984 nan 8.380 nan 0.000 0.572 27 G N -0.795 108.029 108.800 0.040 0.000 2.552 27 G HA2 0.662 4.622 3.960 -0.001 0.000 0.318 27 G HA3 0.662 4.622 3.960 -0.001 0.000 0.318 27 G C -2.623 172.314 174.900 0.062 0.000 1.240 27 G CA -1.184 43.943 45.100 0.044 0.000 1.002 27 G HN -0.066 nan 8.290 nan 0.000 0.493 28 P HA 0.148 nan 4.420 nan 0.000 0.265 28 P C -0.383 176.981 177.300 0.106 0.000 1.187 28 P CA -0.153 62.994 63.100 0.078 0.000 0.766 28 P CB 0.763 32.501 31.700 0.064 0.000 0.820 29 V N 3.918 123.912 119.914 0.134 0.000 2.394 29 V HA 0.273 4.393 4.120 -0.001 0.000 0.282 29 V C 0.512 176.725 176.094 0.199 0.000 1.031 29 V CA -0.474 61.937 62.300 0.184 0.000 0.881 29 V CB 1.205 33.161 31.823 0.222 0.000 0.982 29 V HN 0.423 nan 8.190 nan 0.000 0.451 30 K N 3.858 124.402 120.400 0.239 0.000 2.234 30 K HA 0.598 4.918 4.320 -0.001 0.000 0.277 30 K C -1.282 175.531 176.600 0.355 0.000 1.038 30 K CA -0.410 56.039 56.287 0.270 0.000 0.888 30 K CB 1.413 34.052 32.500 0.232 0.000 1.091 30 K HN 0.521 nan 8.250 nan 0.000 0.467 31 V N 6.173 126.222 119.914 0.224 0.000 2.334 31 V HA 0.445 4.565 4.120 -0.001 0.000 0.281 31 V C -0.976 175.167 176.094 0.083 0.000 1.016 31 V CA -0.651 61.627 62.300 -0.037 0.000 0.832 31 V CB -0.002 31.800 31.823 -0.035 0.000 0.999 31 V HN 0.858 nan 8.190 nan 0.000 0.439 32 W N 3.905 125.087 121.300 -0.197 0.000 3.107 32 W HA 0.953 5.613 4.660 0.000 0.000 0.331 32 W C -0.093 176.343 176.519 -0.139 0.000 1.204 32 W CA -0.204 57.059 57.345 -0.137 0.000 1.184 32 W CB 1.573 30.982 29.460 -0.086 0.000 1.421 32 W HN 0.887 nan 8.180 nan 0.000 0.544 33 G N 0.998 109.762 108.800 -0.060 0.000 2.336 33 G HA2 0.535 4.495 3.960 -0.001 0.000 0.286 33 G HA3 0.535 4.495 3.960 -0.001 0.000 0.286 33 G C -1.309 173.554 174.900 -0.063 0.000 1.269 33 G CA -0.327 44.690 45.100 -0.138 0.000 0.873 33 G HN 1.425 nan 8.290 nan 0.000 0.494 34 S N -1.183 114.470 115.700 -0.078 0.000 2.564 34 S HA 0.828 5.298 4.470 -0.001 0.000 0.274 34 S C -1.015 173.535 174.600 -0.084 0.000 1.124 34 S CA -0.786 57.369 58.200 -0.075 0.000 0.869 34 S CB 1.975 65.151 63.200 -0.040 0.000 1.105 34 S HN 0.909 nan 8.310 nan 0.000 0.472 35 I N 1.862 122.374 120.570 -0.098 0.000 2.498 35 I HA 0.494 4.664 4.170 -0.001 0.000 0.290 35 I C -0.449 175.618 176.117 -0.084 0.000 1.032 35 I CA -0.894 60.352 61.300 -0.090 0.000 1.073 35 I CB 2.246 40.178 38.000 -0.113 0.000 1.251 35 I HN 0.784 nan 8.210 nan 0.000 0.426 36 K N 2.658 123.018 120.400 -0.067 0.000 2.303 36 K HA 0.891 5.210 4.320 -0.001 0.000 0.233 36 K C 0.717 177.277 176.600 -0.067 0.000 1.046 36 K CA -0.473 55.778 56.287 -0.060 0.000 0.895 36 K CB 0.948 33.424 32.500 -0.040 0.000 1.220 36 K HN 0.727 nan 8.250 nan 0.000 0.470 37 G N -0.700 108.068 108.800 -0.054 0.000 2.157 37 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.248 37 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.248 37 G C -0.399 174.461 174.900 -0.066 0.000 0.979 37 G CA 0.229 45.300 45.100 -0.049 0.000 0.650 37 G HN 0.303 nan 8.290 nan 0.000 0.529 38 L N 1.495 122.660 121.223 -0.097 0.000 2.360 38 L HA 0.617 4.957 4.340 -0.001 0.000 0.271 38 L C 1.379 178.240 176.870 -0.014 0.000 1.057 38 L CA -0.409 54.337 54.840 -0.158 0.000 0.803 38 L CB 1.478 43.318 42.059 -0.366 0.000 1.207 38 L HN 0.318 nan 8.230 nan 0.000 0.445 39 T N -1.617 112.999 114.554 0.104 0.000 2.919 39 T HA 0.120 4.470 4.350 -0.001 0.000 0.302 39 T C 0.010 174.864 174.700 0.257 0.000 1.031 39 T CA -0.740 61.464 62.100 0.173 0.000 1.127 39 T CB 0.989 69.962 68.868 0.176 0.000 0.952 39 T HN 0.646 nan 8.240 nan 0.000 0.540 40 E N 1.170 121.446 120.200 0.127 0.000 2.442 40 E HA 0.412 4.761 4.350 -0.001 0.000 0.262 40 E C 0.760 177.410 176.600 0.084 0.000 1.004 40 E CA 0.741 57.199 56.400 0.097 0.000 0.928 40 E CB -0.436 29.293 29.700 0.048 0.000 0.937 40 E HN 1.167 nan 8.360 nan 0.000 0.446 41 G N 2.244 111.086 108.800 0.071 0.000 2.362 41 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.517 41 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.517 41 G C -1.078 173.821 174.900 -0.002 0.000 1.256 41 G CA -0.600 44.501 45.100 0.001 0.000 1.027 41 G HN 0.558 nan 8.290 nan 0.000 0.491 42 L N 1.318 122.487 121.223 -0.090 0.000 2.326 42 L HA 0.559 4.899 4.340 -0.001 0.000 0.278 42 L C 0.196 176.932 176.870 -0.223 0.000 1.092 42 L CA -0.630 54.171 54.840 -0.065 0.000 0.810 42 L CB 1.039 43.081 42.059 -0.029 0.000 1.153 42 L HN 0.554 nan 8.230 nan 0.000 0.439 43 H N 1.695 120.790 119.070 0.042 0.000 2.759 43 H HA 0.214 4.769 4.556 -0.001 0.000 0.354 43 H C -0.014 175.383 175.328 0.115 0.000 1.074 43 H CA -0.695 55.403 56.048 0.083 0.000 1.226 43 H CB 2.046 31.848 29.762 0.066 0.000 1.648 43 H HN 0.760 nan 8.280 nan 0.000 0.529 44 G N 1.694 110.659 108.800 0.274 0.000 2.321 44 G HA2 0.119 4.079 3.960 -0.001 0.000 0.237 44 G HA3 0.119 4.079 3.960 -0.001 0.000 0.237 44 G C -0.881 174.109 174.900 0.151 0.000 1.282 44 G CA 0.230 45.455 45.100 0.207 0.000 0.886 44 G HN 0.394 nan 8.290 nan 0.000 0.528 45 F N 2.875 122.485 119.950 -0.566 0.000 2.828 45 F HA 0.458 4.984 4.527 -0.001 0.000 0.355 45 F C -0.568 174.926 175.800 -0.511 0.000 1.200 45 F CA -0.962 56.833 58.000 -0.341 0.000 1.062 45 F CB 1.033 39.947 39.000 -0.143 0.000 1.351 45 F HN 0.616 nan 8.300 nan 0.000 0.504 46 H N 2.555 121.555 119.070 -0.117 0.000 2.895 46 H HA 0.634 5.189 4.556 -0.001 0.000 0.373 46 H C -1.127 174.153 175.328 -0.079 0.000 1.174 46 H CA -1.284 54.662 56.048 -0.170 0.000 1.144 46 H CB 2.053 31.564 29.762 -0.417 0.000 1.793 46 H HN 0.183 nan 8.280 nan 0.000 0.551 47 V N 3.178 123.126 119.914 0.058 0.000 2.455 47 V HA 0.089 4.209 4.120 -0.001 0.000 0.273 47 V C 0.321 176.509 176.094 0.157 0.000 1.045 47 V CA -0.197 62.161 62.300 0.097 0.000 0.976 47 V CB -0.034 31.838 31.823 0.081 0.000 0.993 47 V HN 0.732 nan 8.190 nan 0.000 0.475 48 H N 2.753 121.847 119.070 0.040 0.000 2.508 48 H HA 0.262 4.818 4.556 -0.000 0.000 0.344 48 H C 0.792 176.058 175.328 -0.103 0.000 1.192 48 H CA -0.533 55.542 56.048 0.046 0.000 1.290 48 H CB 2.253 32.062 29.762 0.078 0.000 1.571 48 H HN 0.709 nan 8.280 nan 0.000 0.555 49 E N 1.343 121.450 120.200 -0.155 0.000 2.107 49 E HA -0.054 4.295 4.350 -0.001 0.000 0.191 49 E C -0.493 175.747 176.600 -0.599 0.000 0.982 49 E CA 0.769 56.872 56.400 -0.495 0.000 0.809 49 E CB 0.348 29.541 29.700 -0.844 0.000 0.756 49 E HN 0.230 nan 8.360 nan 0.000 0.459 50 F N -0.610 119.337 119.950 -0.005 0.000 2.469 50 F HA 0.422 4.948 4.527 -0.000 0.000 0.332 50 F C 0.911 176.685 175.800 -0.044 0.000 1.103 50 F CA -0.970 57.008 58.000 -0.036 0.000 0.979 50 F CB 1.765 40.758 39.000 -0.011 0.000 1.137 50 F HN -0.170 nan 8.300 nan 0.000 0.463 51 G N 1.242 110.117 108.800 0.126 0.000 3.581 51 G HA2 0.091 4.050 3.960 -0.001 0.000 0.255 51 G HA3 0.091 4.050 3.960 -0.001 0.000 0.255 51 G C -0.731 174.198 174.900 0.048 0.000 1.121 51 G CA -0.120 45.007 45.100 0.044 0.000 1.739 51 G HN 0.500 nan 8.290 nan 0.000 0.646 52 D N 0.371 120.818 120.400 0.079 0.000 2.453 52 D HA 0.101 4.741 4.640 -0.001 0.000 0.238 52 D C 0.097 176.412 176.300 0.025 0.000 1.088 52 D CA -0.519 53.502 54.000 0.035 0.000 0.854 52 D CB 0.563 41.373 40.800 0.016 0.000 1.076 52 D HN 0.246 nan 8.370 nan 0.000 0.533 53 N N 2.539 121.241 118.700 0.003 0.000 2.273 53 N HA -0.048 4.692 4.740 -0.001 0.000 0.231 53 N C 0.980 176.485 175.510 -0.009 0.000 1.134 53 N CA 0.043 53.090 53.050 -0.004 0.000 0.856 53 N CB 0.549 39.029 38.487 -0.010 0.000 1.068 53 N HN 0.373 nan 8.380 nan 0.000 0.510 54 T N -2.864 111.683 114.554 -0.011 0.000 2.915 54 T HA 0.057 4.407 4.350 -0.001 0.000 0.269 54 T C 1.228 175.920 174.700 -0.013 0.000 1.071 54 T CA 0.738 62.829 62.100 -0.015 0.000 1.132 54 T CB 0.061 68.916 68.868 -0.023 0.000 0.878 54 T HN 0.172 nan 8.240 nan 0.000 0.479 55 A N 0.421 123.236 122.820 -0.009 0.000 2.749 55 A HA 0.751 5.071 4.320 -0.001 0.000 0.299 55 A C 1.134 178.715 177.584 -0.005 0.000 1.105 55 A CA 0.003 52.036 52.037 -0.006 0.000 0.987 55 A CB -0.642 18.356 19.000 -0.003 0.000 1.180 55 A HN 1.162 nan 8.150 nan 0.000 0.528 56 G N -1.042 107.752 108.800 -0.009 0.000 2.593 56 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.237 56 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.237 56 G C 0.899 175.788 174.900 -0.018 0.000 1.312 56 G CA -0.182 44.909 45.100 -0.014 0.000 0.896 56 G HN 0.770 nan 8.290 nan 0.000 0.574 57 C N 0.390 119.670 119.300 -0.034 0.000 2.437 57 C HA 0.125 4.585 4.460 -0.001 0.000 0.283 57 C C 3.101 178.067 174.990 -0.039 0.000 1.424 57 C CA 1.763 60.743 59.018 -0.063 0.000 1.782 57 C CB -1.653 26.021 27.740 -0.110 0.000 1.833 57 C HN 0.851 nan 8.230 nan 0.000 0.532 58 T N 1.842 116.394 114.554 -0.004 0.000 2.720 58 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 58 T C 1.864 176.601 174.700 0.061 0.000 1.037 58 T CA 2.100 64.218 62.100 0.030 0.000 1.144 58 T CB -0.379 68.504 68.868 0.025 0.000 0.864 58 T HN 0.758 nan 8.240 nan 0.000 0.444 59 S N 1.538 117.267 115.700 0.049 0.000 2.603 59 S HA 0.247 4.716 4.470 -0.001 0.000 0.229 59 S C 2.098 176.788 174.600 0.150 0.000 0.972 59 S CA 0.435 58.675 58.200 0.068 0.000 0.935 59 S CB -0.370 62.843 63.200 0.022 0.000 0.769 59 S HN 0.516 nan 8.310 nan 0.000 0.536 60 A N 1.456 124.362 122.820 0.144 0.000 2.168 60 A HA 0.491 4.810 4.320 -0.001 0.000 0.215 60 A C 1.612 179.383 177.584 0.311 0.000 1.152 60 A CA 0.645 52.802 52.037 0.200 0.000 0.716 60 A CB -1.223 17.814 19.000 0.062 0.000 0.794 60 A HN 1.238 nan 8.150 nan 0.000 0.465 61 G N -0.880 108.115 108.800 0.326 0.000 2.598 61 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.244 61 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.244 61 G C -2.688 172.337 174.900 0.207 0.000 1.302 61 G CA -0.159 45.115 45.100 0.289 0.000 0.903 61 G HN 0.478 nan 8.290 nan 0.000 0.575 62 P HA 0.401 nan 4.420 nan 0.000 0.282 62 P C -0.071 177.038 177.300 -0.319 0.000 1.287 62 P CA -0.600 62.393 63.100 -0.178 0.000 0.792 62 P CB 0.196 31.759 31.700 -0.230 0.000 1.163 63 H N -1.210 117.521 119.070 -0.564 0.000 2.871 63 H HA 0.022 4.578 4.556 -0.000 0.000 0.355 63 H C 0.033 175.165 175.328 -0.327 0.000 1.092 63 H CA -0.640 55.074 56.048 -0.557 0.000 1.420 63 H CB -0.095 29.398 29.762 -0.449 0.000 1.400 63 H HN 0.286 nan 8.280 nan 0.000 0.604 64 F N 3.146 122.975 119.950 -0.202 0.000 2.571 64 F HA -0.053 4.474 4.527 -0.001 0.000 0.390 64 F C 0.204 175.888 175.800 -0.194 0.000 1.043 64 F CA -0.378 57.495 58.000 -0.211 0.000 1.164 64 F CB -0.301 38.606 39.000 -0.154 0.000 1.049 64 F HN 0.478 nan 8.300 nan 0.000 0.552 65 N N 8.100 126.588 118.700 -0.353 0.000 2.672 65 N HA 0.314 5.054 4.740 -0.001 0.000 0.295 65 N C -1.991 173.321 175.510 -0.329 0.000 1.924 65 N CA -1.603 51.228 53.050 -0.365 0.000 0.851 65 N CB 0.455 38.759 38.487 -0.306 0.000 1.281 65 N HN 0.239 nan 8.380 nan 0.000 0.494 66 P HA -0.086 nan 4.420 nan 0.000 0.219 66 P C 0.726 177.930 177.300 -0.160 0.000 1.146 66 P CA 0.628 63.550 63.100 -0.298 0.000 0.808 66 P CB 0.538 31.994 31.700 -0.408 0.000 0.779 67 L N -0.556 120.557 121.223 -0.184 0.000 2.629 67 L HA 0.207 4.546 4.340 -0.001 0.000 0.230 67 L C 0.645 177.488 176.870 -0.044 0.000 1.151 67 L CA -0.040 54.754 54.840 -0.078 0.000 0.924 67 L CB -1.464 40.554 42.059 -0.067 0.000 1.137 67 L HN -0.144 nan 8.230 nan 0.000 0.457 68 S N -0.021 115.653 115.700 -0.044 0.000 3.559 68 S HA -0.236 4.234 4.470 -0.001 0.000 0.369 68 S C 0.912 175.522 174.600 0.016 0.000 0.987 68 S CA 0.693 58.888 58.200 -0.008 0.000 1.187 68 S CB -1.021 62.175 63.200 -0.007 0.000 0.914 68 S HN 0.487 nan 8.310 nan 0.000 0.480 69 R N 0.311 120.837 120.500 0.043 0.000 2.705 69 R HA 0.588 4.927 4.340 -0.001 0.000 0.246 69 R C 0.325 176.628 176.300 0.004 0.000 1.142 69 R CA -0.810 55.292 56.100 0.003 0.000 1.114 69 R CB 0.755 31.020 30.300 -0.058 0.000 1.256 69 R HN 0.131 nan 8.270 nan 0.000 0.536 70 K N 0.141 120.464 120.400 -0.129 0.000 2.087 70 K HA 0.132 4.452 4.320 -0.001 0.000 0.255 70 K C -0.631 175.631 176.600 -0.564 0.000 0.988 70 K CA -0.576 55.601 56.287 -0.184 0.000 0.915 70 K CB 0.936 33.386 32.500 -0.083 0.000 1.043 70 K HN 0.439 nan 8.250 nan 0.000 0.457 71 H N -0.212 118.477 119.070 -0.636 0.000 3.001 71 H HA 0.187 4.742 4.556 -0.000 0.000 0.334 71 H C -0.004 175.152 175.328 -0.287 0.000 1.034 71 H CA 1.245 56.947 56.048 -0.576 0.000 1.420 71 H CB 0.409 30.103 29.762 -0.112 0.000 1.405 71 H HN 0.653 nan 8.280 nan 0.000 0.593 72 G N 2.076 110.397 108.800 -0.800 0.000 2.788 72 G HA2 0.521 4.481 3.960 -0.001 0.000 0.293 72 G HA3 0.521 4.481 3.960 -0.001 0.000 0.293 72 G C -0.367 174.237 174.900 -0.493 0.000 1.392 72 G CA -0.548 44.266 45.100 -0.478 0.000 0.810 72 G HN 0.890 nan 8.290 nan 0.000 0.508 73 G N -1.083 107.587 108.800 -0.216 0.000 2.502 73 G HA2 0.528 4.488 3.960 -0.001 0.000 0.305 73 G HA3 0.528 4.488 3.960 -0.001 0.000 0.305 73 G C -1.418 173.436 174.900 -0.078 0.000 1.190 73 G CA -1.049 43.987 45.100 -0.106 0.000 0.933 73 G HN 0.299 nan 8.290 nan 0.000 0.503 74 P HA -0.046 nan 4.420 nan 0.000 0.219 74 P C 1.478 178.776 177.300 -0.003 0.000 1.146 74 P CA 1.004 64.106 63.100 0.004 0.000 0.808 74 P CB 0.308 32.032 31.700 0.039 0.000 0.779 75 K N -0.923 119.472 120.400 -0.008 0.000 2.361 75 K HA 0.055 4.375 4.320 -0.001 0.000 0.196 75 K C 0.345 176.933 176.600 -0.020 0.000 1.039 75 K CA 0.358 56.641 56.287 -0.007 0.000 1.001 75 K CB -0.695 31.804 32.500 -0.002 0.000 0.795 75 K HN 0.147 nan 8.250 nan 0.000 0.495 76 D N 0.453 120.829 120.400 -0.040 0.000 2.362 76 D HA -0.023 4.617 4.640 -0.001 0.000 0.242 76 D C 1.067 177.336 176.300 -0.051 0.000 1.132 76 D CA 0.041 54.009 54.000 -0.052 0.000 0.907 76 D CB 1.027 41.777 40.800 -0.083 0.000 1.195 76 D HN -0.057 nan 8.370 nan 0.000 0.429 77 E N 0.433 120.605 120.200 -0.046 0.000 2.122 77 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 77 E C 0.027 176.593 176.600 -0.057 0.000 0.977 77 E CA 0.449 56.826 56.400 -0.039 0.000 0.820 77 E CB 0.297 29.980 29.700 -0.028 0.000 0.770 77 E HN 0.334 nan 8.360 nan 0.000 0.462 78 E N 1.517 121.673 120.200 -0.073 0.000 1.893 78 E HA 0.056 4.406 4.350 -0.001 0.000 0.269 78 E C -0.753 175.749 176.600 -0.163 0.000 1.129 78 E CA -0.159 56.180 56.400 -0.101 0.000 0.904 78 E CB -0.243 29.405 29.700 -0.088 0.000 1.077 78 E HN 0.086 nan 8.360 nan 0.000 0.407 79 R N 1.817 122.212 120.500 -0.175 0.000 2.774 79 R HA 0.502 4.842 4.340 -0.001 0.000 0.272 79 R C -0.711 175.456 176.300 -0.222 0.000 1.000 79 R CA -0.954 54.993 56.100 -0.255 0.000 0.906 79 R CB 0.781 30.973 30.300 -0.180 0.000 1.227 79 R HN 0.316 nan 8.270 nan 0.000 0.468 80 H N -0.141 118.859 119.070 -0.117 0.000 2.690 80 H HA 0.053 4.609 4.556 -0.000 0.000 0.365 80 H C 1.088 176.315 175.328 -0.169 0.000 1.142 80 H CA -0.524 55.444 56.048 -0.132 0.000 1.417 80 H CB 1.359 31.094 29.762 -0.045 0.000 1.446 80 H HN 0.270 nan 8.280 nan 0.000 0.599 81 V N 2.137 121.950 119.914 -0.168 0.000 2.407 81 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 81 V C 2.247 178.316 176.094 -0.042 0.000 1.055 81 V CA 2.355 64.509 62.300 -0.242 0.000 1.049 81 V CB -0.660 30.763 31.823 -0.667 0.000 0.662 81 V HN 1.063 nan 8.190 nan 0.000 0.455 82 G N -0.813 108.002 108.800 0.024 0.000 3.026 82 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.208 82 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.208 82 G C 0.127 175.078 174.900 0.084 0.000 1.169 82 G CA -0.111 45.053 45.100 0.107 0.000 0.788 82 G HN 0.426 nan 8.290 nan 0.000 0.533 83 D N 0.894 121.348 120.400 0.089 0.000 2.470 83 D HA 0.189 4.829 4.640 -0.001 0.000 0.226 83 D C 1.243 177.616 176.300 0.122 0.000 1.196 83 D CA -0.029 54.045 54.000 0.123 0.000 0.979 83 D CB 0.937 41.719 40.800 -0.031 0.000 1.059 83 D HN 0.139 nan 8.370 nan 0.000 0.515 84 L N 1.006 122.321 121.223 0.154 0.000 2.628 84 L HA 0.222 4.561 4.340 -0.001 0.000 0.229 84 L C 1.560 178.514 176.870 0.140 0.000 1.137 84 L CA -0.164 54.754 54.840 0.130 0.000 0.909 84 L CB -0.336 41.806 42.059 0.139 0.000 1.137 84 L HN 0.502 nan 8.230 nan 0.000 0.470 85 G N 0.889 109.771 108.800 0.136 0.000 2.509 85 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.259 85 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.259 85 G C -0.207 174.754 174.900 0.100 0.000 1.169 85 G CA -0.397 44.781 45.100 0.130 0.000 0.953 85 G HN 0.289 nan 8.290 nan 0.000 0.563 86 N N 0.037 118.792 118.700 0.093 0.000 2.404 86 N HA 0.644 5.384 4.740 -0.001 0.000 0.297 86 N C 0.036 175.561 175.510 0.026 0.000 1.163 86 N CA 0.270 53.366 53.050 0.078 0.000 0.864 86 N CB 2.252 40.778 38.487 0.064 0.000 1.247 86 N HN 1.292 nan 8.380 nan 0.000 0.510 87 V N -1.807 118.099 119.914 -0.012 0.000 2.919 87 V HA 0.709 4.829 4.120 -0.001 0.000 0.316 87 V C -0.108 175.978 176.094 -0.014 0.000 1.077 87 V CA -0.524 61.706 62.300 -0.117 0.000 0.977 87 V CB 1.664 33.254 31.823 -0.389 0.000 1.039 87 V HN 0.555 nan 8.190 nan 0.000 0.441 88 T N 2.904 117.440 114.554 -0.030 0.000 2.770 88 T HA 0.765 5.115 4.350 -0.001 0.000 0.283 88 T C 0.010 174.722 174.700 0.020 0.000 0.988 88 T CA 0.124 62.235 62.100 0.019 0.000 0.957 88 T CB 1.166 70.034 68.868 0.001 0.000 0.930 88 T HN 1.334 nan 8.240 nan 0.000 0.443 89 A N 2.967 125.836 122.820 0.082 0.000 2.290 89 A HA 0.783 5.103 4.320 -0.001 0.000 0.310 89 A C 0.886 178.492 177.584 0.037 0.000 1.202 89 A CA -0.572 51.492 52.037 0.044 0.000 0.837 89 A CB 0.382 19.417 19.000 0.059 0.000 1.139 89 A HN 0.921 nan 8.150 nan 0.000 0.509 90 G N 0.552 109.359 108.800 0.012 0.000 2.553 90 G HA2 0.295 4.255 3.960 -0.001 0.000 0.278 90 G HA3 0.295 4.255 3.960 -0.001 0.000 0.278 90 G C 0.785 175.693 174.900 0.014 0.000 1.349 90 G CA -0.196 44.910 45.100 0.010 0.000 1.037 90 G HN 0.786 nan 8.290 nan 0.000 0.508 91 K N -0.516 119.890 120.400 0.010 0.000 2.283 91 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 91 K C 1.577 178.182 176.600 0.008 0.000 1.048 91 K CA 1.552 57.846 56.287 0.011 0.000 0.948 91 K CB 0.125 32.630 32.500 0.008 0.000 0.742 91 K HN 0.556 nan 8.250 nan 0.000 0.458 92 D N -1.591 118.811 120.400 0.003 0.000 2.340 92 D HA 0.053 4.693 4.640 -0.001 0.000 0.220 92 D C 0.970 177.267 176.300 -0.005 0.000 1.039 92 D CA 0.672 54.671 54.000 -0.001 0.000 0.866 92 D CB 0.173 40.970 40.800 -0.004 0.000 0.913 92 D HN 0.240 nan 8.370 nan 0.000 0.523 93 G N -0.410 108.388 108.800 -0.003 0.000 2.159 93 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.256 93 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.256 93 G C 0.059 174.939 174.900 -0.033 0.000 0.977 93 G CA 0.285 45.377 45.100 -0.013 0.000 0.652 93 G HN 0.389 nan 8.290 nan 0.000 0.531 94 V N 0.853 120.751 119.914 -0.027 0.000 2.394 94 V HA 0.751 4.871 4.120 -0.001 0.000 0.282 94 V C 0.619 176.687 176.094 -0.044 0.000 1.031 94 V CA -0.164 62.112 62.300 -0.039 0.000 0.881 94 V CB 1.587 33.393 31.823 -0.028 0.000 0.982 94 V HN 1.113 nan 8.190 nan 0.000 0.451 95 A N 4.835 127.613 122.820 -0.070 0.000 2.256 95 A HA 0.558 4.878 4.320 -0.001 0.000 0.317 95 A C 0.008 177.537 177.584 -0.092 0.000 1.318 95 A CA -0.678 51.308 52.037 -0.085 0.000 0.894 95 A CB 0.024 18.946 19.000 -0.130 0.000 1.165 95 A HN 0.767 nan 8.150 nan 0.000 0.525 96 N N 1.968 120.629 118.700 -0.065 0.000 2.411 96 N HA 0.269 5.008 4.740 -0.001 0.000 0.259 96 N C -0.562 174.902 175.510 -0.076 0.000 1.103 96 N CA 0.051 53.071 53.050 -0.050 0.000 0.954 96 N CB 1.601 40.076 38.487 -0.021 0.000 1.085 96 N HN 0.312 nan 8.380 nan 0.000 0.485 97 V N 1.369 121.226 119.914 -0.096 0.000 2.439 97 V HA 0.393 4.512 4.120 -0.001 0.000 0.282 97 V C 0.371 176.457 176.094 -0.013 0.000 1.039 97 V CA -0.398 61.815 62.300 -0.145 0.000 0.913 97 V CB 1.482 33.120 31.823 -0.308 0.000 0.983 97 V HN 0.665 nan 8.190 nan 0.000 0.460 98 S N 5.848 121.547 115.700 -0.001 0.000 2.609 98 S HA 0.634 5.104 4.470 -0.001 0.000 0.250 98 S C -1.087 173.545 174.600 0.053 0.000 1.112 98 S CA -0.419 57.822 58.200 0.068 0.000 1.102 98 S CB 0.222 63.445 63.200 0.039 0.000 1.124 98 S HN 0.546 nan 8.310 nan 0.000 0.460 99 I N 3.181 123.805 120.570 0.090 0.000 2.569 99 I HA 0.495 4.665 4.170 -0.001 0.000 0.296 99 I C -0.193 175.991 176.117 0.112 0.000 1.028 99 I CA -0.614 60.743 61.300 0.095 0.000 1.082 99 I CB 2.082 40.159 38.000 0.128 0.000 1.264 99 I HN 0.540 nan 8.210 nan 0.000 0.429 100 E N 4.966 125.220 120.200 0.089 0.000 2.155 100 E HA 0.341 4.690 4.350 -0.001 0.000 0.264 100 E C -1.755 174.901 176.600 0.092 0.000 0.886 100 E CA -0.486 55.969 56.400 0.091 0.000 0.752 100 E CB 1.763 31.499 29.700 0.061 0.000 1.133 100 E HN 0.562 nan 8.360 nan 0.000 0.414 101 D N 2.464 122.931 120.400 0.112 0.000 2.433 101 D HA 0.322 4.961 4.640 -0.001 0.000 0.236 101 D C 0.294 176.654 176.300 0.100 0.000 1.026 101 D CA -0.486 53.576 54.000 0.105 0.000 0.884 101 D CB 1.219 42.094 40.800 0.125 0.000 1.384 101 D HN 0.363 nan 8.370 nan 0.000 0.477 102 R N 1.827 122.377 120.500 0.084 0.000 2.437 102 R HA 0.185 4.524 4.340 -0.001 0.000 0.257 102 R C 0.863 177.218 176.300 0.092 0.000 0.927 102 R CA 0.051 56.198 56.100 0.078 0.000 1.078 102 R CB 0.714 31.048 30.300 0.056 0.000 1.161 102 R HN 0.255 nan 8.270 nan 0.000 0.529 103 V N 2.060 122.036 119.914 0.104 0.000 2.521 103 V HA 0.046 4.166 4.120 -0.001 0.000 0.239 103 V C 1.378 177.582 176.094 0.184 0.000 1.053 103 V CA 0.500 62.882 62.300 0.135 0.000 1.073 103 V CB -0.033 31.838 31.823 0.081 0.000 0.746 103 V HN 0.220 nan 8.190 nan 0.000 0.476 104 I N -0.747 119.913 120.570 0.150 0.000 2.892 104 I HA 0.397 4.567 4.170 -0.001 0.000 0.287 104 I C 0.161 176.386 176.117 0.181 0.000 1.205 104 I CA 0.713 62.121 61.300 0.181 0.000 1.409 104 I CB 0.600 38.707 38.000 0.177 0.000 1.367 104 I HN 0.152 nan 8.210 nan 0.000 0.597 105 S N 3.257 119.064 115.700 0.180 0.000 2.685 105 S HA 0.588 5.058 4.470 -0.001 0.000 0.282 105 S C 0.061 174.711 174.600 0.083 0.000 1.159 105 S CA -0.942 57.338 58.200 0.133 0.000 0.833 105 S CB 1.660 64.938 63.200 0.130 0.000 1.151 105 S HN 0.723 nan 8.310 nan 0.000 0.485 106 L N 1.889 123.147 121.223 0.058 0.000 2.693 106 L HA 0.351 4.691 4.340 -0.001 0.000 0.235 106 L C 0.331 177.207 176.870 0.010 0.000 1.127 106 L CA -0.025 54.821 54.840 0.010 0.000 0.914 106 L CB 0.159 42.231 42.059 0.023 0.000 1.193 106 L HN 0.687 nan 8.230 nan 0.000 0.502 107 S N -1.966 113.754 115.700 0.034 0.000 2.752 107 S HA 0.820 5.290 4.470 -0.001 0.000 0.284 107 S C 0.097 174.725 174.600 0.048 0.000 1.189 107 S CA -0.210 58.008 58.200 0.029 0.000 0.835 107 S CB 1.875 65.088 63.200 0.022 0.000 1.192 107 S HN 0.254 nan 8.310 nan 0.000 0.506 108 G N 1.122 109.945 108.800 0.038 0.000 2.697 108 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.240 108 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.240 108 G C 0.133 175.086 174.900 0.089 0.000 1.346 108 G CA 0.673 45.798 45.100 0.042 0.000 0.887 108 G HN 0.987 nan 8.290 nan 0.000 0.569 109 E N -0.621 119.639 120.200 0.100 0.000 2.204 109 E HA 0.005 4.355 4.350 -0.001 0.000 0.194 109 E C 1.814 178.658 176.600 0.407 0.000 0.989 109 E CA 1.724 58.245 56.400 0.202 0.000 0.824 109 E CB -0.160 29.643 29.700 0.172 0.000 0.756 109 E HN 0.734 nan 8.360 nan 0.000 0.477 110 H N -0.204 118.959 119.070 0.155 0.000 2.538 110 H HA 0.244 4.799 4.556 -0.000 0.000 0.286 110 H C 0.205 175.709 175.328 0.293 0.000 1.035 110 H CA -0.459 55.730 56.048 0.235 0.000 1.169 110 H CB 0.425 30.243 29.762 0.093 0.000 1.417 110 H HN -0.031 nan 8.280 nan 0.000 0.567 111 S N 1.697 117.563 115.700 0.277 0.000 2.537 111 S HA 0.019 4.489 4.470 -0.001 0.000 0.286 111 S C 1.355 175.926 174.600 -0.050 0.000 1.299 111 S CA -0.587 57.669 58.200 0.094 0.000 1.067 111 S CB 0.081 63.299 63.200 0.030 0.000 0.864 111 S HN 0.522 nan 8.310 nan 0.000 0.494 112 I N 3.363 123.867 120.570 -0.111 0.000 3.875 112 I HA 0.374 4.544 4.170 -0.001 0.000 0.329 112 I C -0.165 175.766 176.117 -0.310 0.000 1.295 112 I CA -0.556 60.583 61.300 -0.268 0.000 1.129 112 I CB -0.044 37.835 38.000 -0.201 0.000 1.008 112 I HN 0.386 nan 8.210 nan 0.000 0.413 113 I N 3.668 124.096 120.570 -0.237 0.000 2.598 113 I HA 0.138 4.308 4.170 -0.001 0.000 0.284 113 I C 1.492 177.501 176.117 -0.180 0.000 1.140 113 I CA 1.152 62.328 61.300 -0.206 0.000 1.420 113 I CB -0.044 37.874 38.000 -0.135 0.000 1.387 113 I HN 0.601 nan 8.210 nan 0.000 0.553 114 G N 6.018 114.722 108.800 -0.160 0.000 2.143 114 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.249 114 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.249 114 G C 0.508 175.330 174.900 -0.130 0.000 0.981 114 G CA -0.083 44.946 45.100 -0.118 0.000 0.665 114 G HN 0.611 nan 8.290 nan 0.000 0.528 115 R N -0.832 119.554 120.500 -0.191 0.000 2.981 115 R HA 0.740 5.079 4.340 -0.001 0.000 0.228 115 R C -0.455 175.773 176.300 -0.120 0.000 1.421 115 R CA -0.383 55.604 56.100 -0.188 0.000 1.073 115 R CB 0.712 30.800 30.300 -0.354 0.000 1.568 115 R HN 0.104 nan 8.270 nan 0.000 0.514 116 T N 1.597 116.110 114.554 -0.068 0.000 2.779 116 T HA 0.306 4.655 4.350 -0.001 0.000 0.280 116 T C -0.344 174.348 174.700 -0.013 0.000 0.987 116 T CA -0.602 61.481 62.100 -0.029 0.000 0.966 116 T CB 0.994 69.860 68.868 -0.004 0.000 0.933 116 T HN 0.120 nan 8.240 nan 0.000 0.442 117 M N 4.061 123.646 119.600 -0.025 0.000 2.146 117 M HA 0.334 4.814 4.480 -0.001 0.000 0.352 117 M C -0.707 175.539 176.300 -0.090 0.000 1.343 117 M CA -0.425 54.841 55.300 -0.055 0.000 1.115 117 M CB 0.465 33.071 32.600 0.010 0.000 1.657 117 M HN 0.320 nan 8.290 nan 0.000 0.471 118 V N 5.069 124.912 119.914 -0.119 0.000 2.495 118 V HA 0.457 4.577 4.120 -0.001 0.000 0.298 118 V C -0.316 175.718 176.094 -0.100 0.000 1.031 118 V CA -1.018 61.163 62.300 -0.200 0.000 0.871 118 V CB 2.086 33.605 31.823 -0.507 0.000 0.988 118 V HN 0.593 nan 8.190 nan 0.000 0.432 119 V N 5.243 125.139 119.914 -0.031 0.000 2.439 119 V HA 0.491 4.611 4.120 -0.001 0.000 0.282 119 V C -0.128 175.945 176.094 -0.035 0.000 1.039 119 V CA -0.127 62.246 62.300 0.121 0.000 0.913 119 V CB 0.952 32.871 31.823 0.160 0.000 0.983 119 V HN 0.888 nan 8.190 nan 0.000 0.460 120 H N 3.892 123.085 119.070 0.207 0.000 2.559 120 H HA 0.282 4.838 4.556 -0.001 0.000 0.343 120 H C 0.696 176.185 175.328 0.269 0.000 1.209 120 H CA 0.092 56.270 56.048 0.217 0.000 1.287 120 H CB 1.851 31.777 29.762 0.272 0.000 1.650 120 H HN 0.831 nan 8.280 nan 0.000 0.567 121 E N 1.248 121.664 120.200 0.360 0.000 2.047 121 E HA -0.080 4.269 4.350 -0.001 0.000 0.191 121 E C -0.290 176.465 176.600 0.258 0.000 0.987 121 E CA 1.074 57.650 56.400 0.292 0.000 0.799 121 E CB 0.374 30.187 29.700 0.188 0.000 0.752 121 E HN 0.406 nan 8.360 nan 0.000 0.449 122 K N 0.088 120.590 120.400 0.170 0.000 2.316 122 K HA 0.227 4.547 4.320 -0.001 0.000 0.234 122 K C -0.577 176.032 176.600 0.015 0.000 1.054 122 K CA -0.817 55.489 56.287 0.033 0.000 0.879 122 K CB 1.331 33.858 32.500 0.044 0.000 1.252 122 K HN -0.049 nan 8.250 nan 0.000 0.471 123 Q N 1.354 121.136 119.800 -0.031 0.000 2.327 123 Q HA -0.013 4.327 4.340 -0.001 0.000 0.254 123 Q C -0.898 175.142 176.000 0.066 0.000 0.952 123 Q CA -0.180 55.622 55.803 -0.002 0.000 0.884 123 Q CB 0.878 29.602 28.738 -0.024 0.000 1.224 123 Q HN 0.356 nan 8.270 nan 0.000 0.422 124 D N 2.367 122.840 120.400 0.122 0.000 2.343 124 D HA -0.030 4.610 4.640 -0.001 0.000 0.255 124 D C -0.025 176.366 176.300 0.152 0.000 1.187 124 D CA -0.264 53.849 54.000 0.189 0.000 0.875 124 D CB 0.978 41.978 40.800 0.334 0.000 1.136 124 D HN 0.651 nan 8.370 nan 0.000 0.469 125 D N 3.923 124.399 120.400 0.128 0.000 2.349 125 D HA -0.072 4.567 4.640 -0.001 0.000 0.224 125 D C 1.230 177.604 176.300 0.123 0.000 1.029 125 D CA -0.044 54.014 54.000 0.097 0.000 0.879 125 D CB -0.467 40.367 40.800 0.057 0.000 0.906 125 D HN 0.568 nan 8.370 nan 0.000 0.528 126 L N -1.456 119.894 121.223 0.212 0.000 4.291 126 L HA -0.216 4.124 4.340 -0.001 0.000 0.413 126 L C 1.272 178.205 176.870 0.105 0.000 1.162 126 L CA 0.217 55.139 54.840 0.138 0.000 0.961 126 L CB -2.060 40.029 42.059 0.051 0.000 2.095 126 L HN 0.441 nan 8.230 nan 0.000 0.838 127 G N -0.392 108.569 108.800 0.269 0.000 2.157 127 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.239 127 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.239 127 G C 0.449 175.391 174.900 0.070 0.000 0.982 127 G CA 0.474 45.689 45.100 0.192 0.000 0.650 127 G HN 0.484 nan 8.290 nan 0.000 0.527 128 K N 0.111 120.546 120.400 0.059 0.000 2.537 128 K HA 0.384 4.704 4.320 -0.001 0.000 0.206 128 K C 1.930 178.545 176.600 0.024 0.000 1.041 128 K CA 0.247 56.552 56.287 0.029 0.000 1.090 128 K CB 0.798 33.311 32.500 0.022 0.000 0.833 128 K HN 0.243 nan 8.250 nan 0.000 0.493 129 G N 0.550 109.366 108.800 0.027 0.000 2.813 129 G HA2 0.047 4.006 3.960 -0.001 0.000 0.209 129 G HA3 0.047 4.006 3.960 -0.001 0.000 0.209 129 G C 0.954 175.859 174.900 0.008 0.000 1.150 129 G CA 0.369 45.479 45.100 0.016 0.000 0.785 129 G HN 0.402 nan 8.290 nan 0.000 0.535 130 G N 0.048 108.853 108.800 0.008 0.000 2.182 130 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.248 130 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.248 130 G C 0.031 174.931 174.900 0.000 0.000 1.042 130 G CA 0.539 45.641 45.100 0.003 0.000 0.775 130 G HN 1.144 nan 8.290 nan 0.000 0.501 131 N N -2.253 116.446 118.700 -0.001 0.000 3.204 131 N HA 0.410 5.149 4.740 -0.001 0.000 0.285 131 N C 0.580 176.085 175.510 -0.009 0.000 1.536 131 N CA -0.347 52.700 53.050 -0.005 0.000 0.832 131 N CB 0.240 38.723 38.487 -0.007 0.000 1.645 131 N HN -0.056 nan 8.380 nan 0.000 0.586 132 E N -0.592 119.601 120.200 -0.012 0.000 2.072 132 E HA -0.107 4.242 4.350 -0.001 0.000 0.190 132 E C 0.614 177.196 176.600 -0.030 0.000 0.982 132 E CA 0.864 57.254 56.400 -0.016 0.000 0.803 132 E CB 0.064 29.755 29.700 -0.015 0.000 0.755 132 E HN 0.489 nan 8.360 nan 0.000 0.453 133 E N 0.549 120.727 120.200 -0.036 0.000 2.070 133 E HA -0.179 4.171 4.350 -0.001 0.000 0.197 133 E C 2.079 178.629 176.600 -0.084 0.000 1.004 133 E CA 0.756 57.119 56.400 -0.061 0.000 0.805 133 E CB -0.498 29.173 29.700 -0.049 0.000 0.744 133 E HN 0.042 nan 8.360 nan 0.000 0.451 134 S N -0.024 115.646 115.700 -0.050 0.000 2.365 134 S HA -0.191 4.278 4.470 -0.001 0.000 0.225 134 S C 2.063 176.654 174.600 -0.016 0.000 1.039 134 S CA 2.539 60.718 58.200 -0.035 0.000 1.033 134 S CB -0.426 62.777 63.200 0.004 0.000 0.887 134 S HN 0.517 nan 8.310 nan 0.000 0.447 135 T N -2.221 112.334 114.554 0.002 0.000 3.118 135 T HA 0.210 4.559 4.350 -0.001 0.000 0.260 135 T C 1.463 176.200 174.700 0.062 0.000 1.139 135 T CA 0.744 62.867 62.100 0.038 0.000 1.085 135 T CB -0.030 68.846 68.868 0.014 0.000 0.934 135 T HN 0.325 nan 8.240 nan 0.000 0.518 136 K N 1.025 121.408 120.400 -0.028 0.000 2.216 136 K HA 0.163 4.483 4.320 -0.001 0.000 0.207 136 K C 2.396 178.813 176.600 -0.306 0.000 1.041 136 K CA 1.208 57.446 56.287 -0.082 0.000 0.966 136 K CB 0.271 32.693 32.500 -0.130 0.000 0.955 136 K HN 0.441 nan 8.250 nan 0.000 0.468 137 T N -3.818 110.479 114.554 -0.429 0.000 3.003 137 T HA 0.249 4.598 4.350 -0.001 0.000 0.261 137 T C 1.193 175.473 174.700 -0.701 0.000 1.003 137 T CA 0.335 62.082 62.100 -0.588 0.000 0.917 137 T CB 0.970 69.624 68.868 -0.357 0.000 1.084 137 T HN 0.290 nan 8.240 nan 0.000 0.522 138 G N 2.561 110.931 108.800 -0.716 0.000 2.143 138 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 138 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 138 G C 0.368 175.192 174.900 -0.127 0.000 0.991 138 G CA 0.066 44.937 45.100 -0.383 0.000 0.689 138 G HN 0.621 nan 8.290 nan 0.000 0.522 139 N N -1.924 116.694 118.700 -0.136 0.000 2.708 139 N HA -0.286 4.454 4.740 -0.001 0.000 0.249 139 N C 1.465 176.959 175.510 -0.027 0.000 1.097 139 N CA 1.419 54.433 53.050 -0.060 0.000 0.710 139 N CB -1.197 37.275 38.487 -0.025 0.000 1.032 139 N HN 1.530 nan 8.380 nan 0.000 0.551 140 A N -0.182 122.604 122.820 -0.057 0.000 2.235 140 A HA 0.410 4.730 4.320 -0.001 0.000 0.208 140 A C 1.545 179.185 177.584 0.094 0.000 1.172 140 A CA 1.623 53.668 52.037 0.014 0.000 0.786 140 A CB -0.139 18.843 19.000 -0.030 0.000 0.804 140 A HN 1.099 nan 8.150 nan 0.000 0.479 141 G N -0.428 108.416 108.800 0.073 0.000 2.593 141 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.237 141 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.237 141 G C 0.348 175.396 174.900 0.247 0.000 1.312 141 G CA 0.237 45.416 45.100 0.132 0.000 0.896 141 G HN 1.711 nan 8.290 nan 0.000 0.574 142 S N -0.382 115.443 115.700 0.208 0.000 2.600 142 S HA 0.582 5.052 4.470 -0.001 0.000 0.265 142 S C 0.453 175.172 174.600 0.198 0.000 1.325 142 S CA 0.247 58.560 58.200 0.188 0.000 1.002 142 S CB 1.041 64.303 63.200 0.102 0.000 0.921 142 S HN 0.813 nan 8.310 nan 0.000 0.554 143 R N 1.236 121.768 120.500 0.053 0.000 2.210 143 R HA 0.351 4.691 4.340 -0.001 0.000 0.338 143 R C 0.491 176.737 176.300 -0.089 0.000 1.062 143 R CA -0.261 55.746 56.100 -0.154 0.000 0.902 143 R CB 0.342 30.521 30.300 -0.201 0.000 1.050 143 R HN 0.636 nan 8.270 nan 0.000 0.461 144 L N 1.418 122.588 121.223 -0.089 0.000 2.202 144 L HA 0.271 4.610 4.340 -0.001 0.000 0.205 144 L C 0.759 177.594 176.870 -0.057 0.000 1.083 144 L CA 0.440 55.254 54.840 -0.043 0.000 0.790 144 L CB 0.154 42.200 42.059 -0.022 0.000 0.942 144 L HN 0.633 nan 8.230 nan 0.000 0.452 145 A N -1.001 121.772 122.820 -0.078 0.000 2.606 145 A HA 0.629 4.949 4.320 -0.001 0.000 0.293 145 A C -1.208 176.327 177.584 -0.081 0.000 1.082 145 A CA -0.503 51.496 52.037 -0.063 0.000 0.685 145 A CB 1.413 20.388 19.000 -0.041 0.000 1.284 145 A HN 0.255 nan 8.150 nan 0.000 0.408 146 C N -1.001 118.260 119.300 -0.065 0.000 3.321 146 C HA 1.047 5.506 4.460 -0.001 0.000 0.329 146 C C 0.025 174.993 174.990 -0.037 0.000 1.394 146 C CA 0.009 58.985 59.018 -0.069 0.000 1.291 146 C CB 1.203 28.873 27.740 -0.117 0.000 1.606 146 C HN 2.466 nan 8.230 nan 0.000 0.463 147 G N 0.056 108.840 108.800 -0.027 0.000 2.673 147 G HA2 0.620 4.580 3.960 -0.001 0.000 0.292 147 G HA3 0.620 4.580 3.960 -0.001 0.000 0.292 147 G C -1.520 173.369 174.900 -0.018 0.000 1.450 147 G CA -0.482 44.609 45.100 -0.015 0.000 0.837 147 G HN 1.327 nan 8.290 nan 0.000 0.505 148 V N 1.203 121.103 119.914 -0.022 0.000 2.614 148 V HA 0.255 4.374 4.120 -0.001 0.000 0.291 148 V C 0.548 176.612 176.094 -0.050 0.000 1.049 148 V CA -0.157 62.120 62.300 -0.038 0.000 1.038 148 V CB 1.147 32.950 31.823 -0.033 0.000 0.980 148 V HN 0.521 nan 8.190 nan 0.000 0.481 149 I N 4.194 124.703 120.570 -0.102 0.000 2.396 149 I HA 0.506 4.675 4.170 -0.001 0.000 0.289 149 I C 0.896 176.924 176.117 -0.148 0.000 1.056 149 I CA 0.582 61.782 61.300 -0.167 0.000 1.365 149 I CB 0.754 38.523 38.000 -0.385 0.000 1.407 149 I HN 0.744 nan 8.210 nan 0.000 0.509 150 G N 6.376 115.116 108.800 -0.099 0.000 2.498 150 G HA2 0.664 4.624 3.960 -0.001 0.000 0.312 150 G HA3 0.664 4.624 3.960 -0.001 0.000 0.312 150 G C -0.468 174.397 174.900 -0.058 0.000 1.230 150 G CA -0.880 44.177 45.100 -0.071 0.000 0.968 150 G HN 0.474 nan 8.290 nan 0.000 0.481 151 I N 1.275 121.818 120.570 -0.045 0.000 2.668 151 I HA 0.268 4.438 4.170 -0.001 0.000 0.285 151 I C 0.965 177.080 176.117 -0.004 0.000 1.168 151 I CA 0.122 61.408 61.300 -0.024 0.000 1.424 151 I CB 0.746 38.736 38.000 -0.018 0.000 1.377 151 I HN 0.478 nan 8.210 nan 0.000 0.560 152 A N 6.315 129.142 122.820 0.012 0.000 2.299 152 A HA 0.462 4.782 4.320 -0.001 0.000 0.332 152 A C -0.187 177.415 177.584 0.031 0.000 1.131 152 A CA -0.566 51.485 52.037 0.023 0.000 0.844 152 A CB 1.267 20.287 19.000 0.034 0.000 1.251 152 A HN 0.747 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 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