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_B 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 0.061 0.000 1.274 1 A CA 0.000 52.067 52.037 0.050 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 T N 1.062 115.654 114.554 0.064 0.000 2.900 2 T HA 0.450 4.800 4.350 0.000 0.000 0.307 2 T C 0.092 174.853 174.700 0.101 0.000 1.065 2 T CA 0.297 62.438 62.100 0.067 0.000 1.105 2 T CB 0.862 69.762 68.868 0.053 0.000 0.979 2 T HN 0.559 nan 8.240 nan 0.000 0.544 3 K N 0.313 120.772 120.400 0.097 0.000 2.464 3 K HA 0.699 5.020 4.320 0.000 0.000 0.253 3 K C -1.009 175.654 176.600 0.106 0.000 0.933 3 K CA -0.615 55.751 56.287 0.131 0.000 0.801 3 K CB 2.230 34.803 32.500 0.123 0.000 1.271 3 K HN 0.760 nan 8.250 nan 0.000 0.430 4 A N 1.469 124.383 122.820 0.158 0.000 2.485 4 A HA 0.866 5.186 4.320 0.000 0.000 0.292 4 A C -1.612 176.106 177.584 0.223 0.000 1.147 4 A CA -0.723 51.394 52.037 0.133 0.000 0.750 4 A CB 1.935 20.935 19.000 0.000 0.000 1.331 4 A HN 0.427 nan 8.150 nan 0.000 0.419 5 V N -0.850 119.165 119.914 0.168 0.000 3.049 5 V HA 0.704 4.824 4.120 0.000 0.000 0.309 5 V C -1.414 174.781 176.094 0.168 0.000 1.148 5 V CA -0.392 61.993 62.300 0.141 0.000 0.990 5 V CB 1.830 33.659 31.823 0.011 0.000 1.039 5 V HN 1.573 nan 8.190 nan 0.000 0.430 6 C N 5.127 124.523 119.300 0.160 0.000 2.551 6 C HA 0.761 5.221 4.460 0.000 0.000 0.332 6 C C -0.840 174.176 174.990 0.043 0.000 1.139 6 C CA -0.357 58.740 59.018 0.132 0.000 1.328 6 C CB 0.765 28.668 27.740 0.272 0.000 1.903 6 C HN 0.807 nan 8.230 nan 0.000 0.459 7 V N 7.657 127.582 119.914 0.018 0.000 2.350 7 V HA 0.360 4.480 4.120 0.000 0.000 0.276 7 V C 0.089 176.183 176.094 0.000 0.000 1.028 7 V CA -0.285 62.014 62.300 -0.002 0.000 0.860 7 V CB 1.189 33.006 31.823 -0.011 0.000 0.990 7 V HN 0.714 nan 8.190 nan 0.000 0.453 8 L N 5.955 127.178 121.223 -0.001 0.000 2.281 8 L HA 0.555 4.895 4.340 0.000 0.000 0.285 8 L C 0.050 176.910 176.870 -0.017 0.000 1.074 8 L CA -0.221 54.617 54.840 -0.002 0.000 0.817 8 L CB 0.762 42.830 42.059 0.015 0.000 1.168 8 L HN 0.610 nan 8.230 nan 0.000 0.434 9 K N 1.990 122.377 120.400 -0.022 0.000 2.469 9 K HA 0.761 5.081 4.320 0.000 0.000 0.254 9 K C -0.191 176.390 176.600 -0.032 0.000 0.939 9 K CA -0.632 55.640 56.287 -0.026 0.000 0.812 9 K CB 2.764 35.251 32.500 -0.022 0.000 1.301 9 K HN 0.704 nan 8.250 nan 0.000 0.433 10 G N 0.044 108.826 108.800 -0.031 0.000 3.135 10 G HA2 0.160 4.120 3.960 0.000 0.000 0.278 10 G HA3 0.160 4.120 3.960 0.000 0.000 0.278 10 G C -0.553 174.332 174.900 -0.025 0.000 1.302 10 G CA -0.374 44.706 45.100 -0.034 0.000 0.880 10 G HN 0.499 nan 8.290 nan 0.000 0.574 11 D N -0.448 119.939 120.400 -0.021 0.000 2.348 11 D HA 0.184 4.824 4.640 0.000 0.000 0.211 11 D C 1.399 177.692 176.300 -0.012 0.000 0.998 11 D CA 0.887 54.879 54.000 -0.015 0.000 0.873 11 D CB 0.716 41.510 40.800 -0.011 0.000 0.925 11 D HN 0.395 nan 8.370 nan 0.000 0.524 12 G N 0.627 109.418 108.800 -0.014 0.000 3.135 12 G HA2 0.341 4.301 3.960 0.000 0.000 0.159 12 G HA3 0.341 4.301 3.960 0.000 0.000 0.159 12 G C -1.676 173.215 174.900 -0.015 0.000 1.244 12 G CA -0.487 44.607 45.100 -0.011 0.000 0.965 12 G HN -0.091 nan 8.290 nan 0.000 0.599 13 P HA 0.170 nan 4.420 nan 0.000 0.235 13 P C 0.250 177.533 177.300 -0.029 0.000 1.177 13 P CA -0.017 63.071 63.100 -0.019 0.000 0.785 13 P CB 0.157 31.848 31.700 -0.016 0.000 0.885 14 V N 2.659 122.551 119.914 -0.037 0.000 2.479 14 V HA 0.133 4.253 4.120 0.000 0.000 0.281 14 V C 0.471 176.539 176.094 -0.043 0.000 1.031 14 V CA 0.274 62.543 62.300 -0.052 0.000 1.038 14 V CB -0.550 31.233 31.823 -0.066 0.000 0.981 14 V HN 0.287 nan 8.190 nan 0.000 0.478 15 Q N 4.084 123.858 119.800 -0.043 0.000 2.482 15 Q HA 0.877 5.217 4.340 0.000 0.000 0.286 15 Q C -0.502 175.475 176.000 -0.039 0.000 1.007 15 Q CA -0.733 55.049 55.803 -0.035 0.000 0.801 15 Q CB 2.764 31.484 28.738 -0.030 0.000 1.455 15 Q HN 0.790 nan 8.270 nan 0.000 0.398 16 G N 0.457 109.238 108.800 -0.033 0.000 2.441 16 G HA2 0.508 4.468 3.960 0.000 0.000 0.294 16 G HA3 0.508 4.468 3.960 0.000 0.000 0.294 16 G C -1.846 173.028 174.900 -0.044 0.000 1.393 16 G CA -0.886 44.188 45.100 -0.042 0.000 0.796 16 G HN 0.581 nan 8.290 nan 0.000 0.494 17 I N 0.978 121.505 120.570 -0.071 0.000 2.468 17 I HA 0.388 4.558 4.170 0.000 0.000 0.285 17 I C -0.838 175.174 176.117 -0.175 0.000 1.039 17 I CA -0.751 60.490 61.300 -0.098 0.000 1.074 17 I CB 1.897 39.835 38.000 -0.103 0.000 1.228 17 I HN 0.165 nan 8.210 nan 0.000 0.436 18 I N 5.753 126.212 120.570 -0.184 0.000 2.378 18 I HA 0.363 4.533 4.170 0.000 0.000 0.291 18 I C -0.218 175.545 176.117 -0.590 0.000 0.992 18 I CA -0.528 60.554 61.300 -0.364 0.000 1.154 18 I CB 1.461 39.333 38.000 -0.213 0.000 1.315 18 I HN 0.535 nan 8.210 nan 0.000 0.448 19 N N 6.097 124.233 118.700 -0.941 0.000 2.456 19 N HA 0.574 5.314 4.740 0.000 0.000 0.296 19 N C -1.192 173.680 175.510 -1.064 0.000 1.102 19 N CA -0.233 52.176 53.050 -1.068 0.000 0.924 19 N CB 2.082 39.454 38.487 -1.858 0.000 1.186 19 N HN 0.218 nan 8.380 nan 0.000 0.492 20 F N 0.069 119.860 119.950 -0.265 0.000 2.556 20 F HA 0.383 4.910 4.527 0.000 0.000 0.314 20 F C 0.384 176.288 175.800 0.172 0.000 1.106 20 F CA -0.772 57.245 58.000 0.028 0.000 0.911 20 F CB 2.072 41.088 39.000 0.028 0.000 1.190 20 F HN 0.307 nan 8.300 nan 0.000 0.448 21 E N 2.237 122.723 120.200 0.477 0.000 2.290 21 E HA 0.316 4.666 4.350 0.000 0.000 0.274 21 E C -1.793 174.955 176.600 0.246 0.000 0.889 21 E CA -0.689 55.931 56.400 0.367 0.000 0.760 21 E CB 2.062 32.027 29.700 0.441 0.000 1.206 21 E HN 0.742 nan 8.360 nan 0.000 0.419 22 Q N 4.294 124.198 119.800 0.174 0.000 2.397 22 Q HA 0.263 4.603 4.340 0.000 0.000 0.260 22 Q C -0.231 175.823 176.000 0.090 0.000 1.002 22 Q CA -0.301 55.576 55.803 0.123 0.000 0.716 22 Q CB 1.048 29.852 28.738 0.111 0.000 1.258 22 Q HN 0.527 nan 8.270 nan 0.000 0.477 23 K N 1.155 121.599 120.400 0.072 0.000 2.305 23 K HA 0.075 4.395 4.320 0.000 0.000 0.199 23 K C 0.004 176.629 176.600 0.041 0.000 1.047 23 K CA 0.621 56.939 56.287 0.052 0.000 0.976 23 K CB 0.560 33.081 32.500 0.036 0.000 0.765 23 K HN 0.425 nan 8.250 nan 0.000 0.474 24 E N 0.623 120.849 120.200 0.043 0.000 2.212 24 E HA 0.123 4.473 4.350 0.000 0.000 0.268 24 E C -1.147 175.476 176.600 0.038 0.000 0.902 24 E CA -0.363 56.058 56.400 0.035 0.000 0.779 24 E CB 2.079 31.797 29.700 0.030 0.000 1.172 24 E HN -0.165 nan 8.360 nan 0.000 0.409 25 S N 2.817 118.535 115.700 0.031 0.000 2.481 25 S HA 0.003 4.473 4.470 0.000 0.000 0.282 25 S C 0.500 175.118 174.600 0.030 0.000 1.243 25 S CA 0.080 58.298 58.200 0.030 0.000 1.078 25 S CB -0.362 62.851 63.200 0.021 0.000 0.916 25 S HN 0.522 nan 8.310 nan 0.000 0.495 26 N N 1.933 120.655 118.700 0.037 0.000 2.800 26 N HA -0.133 4.607 4.740 0.000 0.000 0.250 26 N C 0.298 175.836 175.510 0.046 0.000 1.078 26 N CA 1.227 54.301 53.050 0.040 0.000 0.804 26 N CB -1.608 36.894 38.487 0.024 0.000 1.135 26 N HN 0.729 nan 8.380 nan 0.000 0.565 27 G N 0.243 109.072 108.800 0.048 0.000 2.525 27 G HA2 0.546 4.506 3.960 0.000 0.000 0.287 27 G HA3 0.546 4.506 3.960 0.000 0.000 0.287 27 G C -2.424 172.514 174.900 0.064 0.000 1.350 27 G CA -0.644 44.485 45.100 0.049 0.000 1.039 27 G HN -0.012 nan 8.290 nan 0.000 0.513 28 P HA 0.223 nan 4.420 nan 0.000 0.268 28 P C -0.518 176.842 177.300 0.100 0.000 1.208 28 P CA -0.272 62.873 63.100 0.076 0.000 0.777 28 P CB 0.933 32.670 31.700 0.061 0.000 0.875 29 V N 3.378 123.370 119.914 0.130 0.000 2.370 29 V HA 0.242 4.362 4.120 0.000 0.000 0.283 29 V C 0.562 176.777 176.094 0.203 0.000 1.023 29 V CA -0.563 61.845 62.300 0.181 0.000 0.857 29 V CB 1.062 33.014 31.823 0.215 0.000 0.985 29 V HN 0.438 nan 8.190 nan 0.000 0.443 30 K N 4.042 124.576 120.400 0.223 0.000 2.258 30 K HA 0.562 4.882 4.320 0.000 0.000 0.284 30 K C -1.191 175.638 176.600 0.382 0.000 1.051 30 K CA -0.313 56.117 56.287 0.239 0.000 0.923 30 K CB 1.309 33.889 32.500 0.133 0.000 1.046 30 K HN 0.507 nan 8.250 nan 0.000 0.474 31 V N 5.965 126.058 119.914 0.299 0.000 2.409 31 V HA 0.507 4.627 4.120 0.000 0.000 0.291 31 V C -0.982 175.246 176.094 0.222 0.000 1.020 31 V CA -0.678 61.707 62.300 0.142 0.000 0.848 31 V CB 0.507 32.410 31.823 0.133 0.000 0.990 31 V HN 0.924 nan 8.190 nan 0.000 0.430 32 W N 3.806 124.988 121.300 -0.196 0.000 3.296 32 W HA 0.907 5.567 4.660 -0.000 0.000 0.314 32 W C -0.231 176.192 176.519 -0.160 0.000 1.238 32 W CA -0.023 57.236 57.345 -0.144 0.000 1.193 32 W CB 1.322 30.728 29.460 -0.091 0.000 1.383 32 W HN 0.959 nan 8.180 nan 0.000 0.545 33 G N 0.684 109.409 108.800 -0.125 0.000 2.360 33 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 33 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 33 G C -1.578 173.259 174.900 -0.105 0.000 1.256 33 G CA -0.201 44.769 45.100 -0.216 0.000 0.890 33 G HN 1.301 nan 8.290 nan 0.000 0.486 34 S N -0.979 114.652 115.700 -0.114 0.000 2.546 34 S HA 0.762 5.232 4.470 0.000 0.000 0.272 34 S C -1.324 173.221 174.600 -0.093 0.000 1.140 34 S CA -0.676 57.471 58.200 -0.087 0.000 0.920 34 S CB 1.140 64.308 63.200 -0.053 0.000 1.083 34 S HN 0.831 nan 8.310 nan 0.000 0.476 35 I N 4.345 124.855 120.570 -0.099 0.000 2.466 35 I HA 0.495 4.665 4.170 0.000 0.000 0.289 35 I C -0.386 175.680 176.117 -0.085 0.000 1.026 35 I CA -0.766 60.479 61.300 -0.091 0.000 1.078 35 I CB 2.204 40.138 38.000 -0.111 0.000 1.249 35 I HN 0.672 nan 8.210 nan 0.000 0.429 36 K N 3.299 123.657 120.400 -0.069 0.000 2.281 36 K HA 0.852 5.172 4.320 0.000 0.000 0.242 36 K C 0.500 177.063 176.600 -0.062 0.000 0.971 36 K CA -0.491 55.761 56.287 -0.059 0.000 0.834 36 K CB 2.160 34.635 32.500 -0.042 0.000 1.181 36 K HN 0.776 nan 8.250 nan 0.000 0.435 37 G N 0.169 108.938 108.800 -0.053 0.000 2.176 37 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 37 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 37 G C -0.413 174.451 174.900 -0.060 0.000 0.986 37 G CA -0.177 44.895 45.100 -0.047 0.000 0.643 37 G HN 0.318 nan 8.290 nan 0.000 0.522 38 L N 2.102 123.267 121.223 -0.096 0.000 2.436 38 L HA 0.597 4.937 4.340 0.000 0.000 0.265 38 L C 1.622 178.487 176.870 -0.008 0.000 1.168 38 L CA 0.200 54.951 54.840 -0.148 0.000 0.815 38 L CB 0.774 42.648 42.059 -0.308 0.000 1.109 38 L HN 0.452 nan 8.230 nan 0.000 0.462 39 T N -1.080 113.533 114.554 0.099 0.000 2.899 39 T HA 0.225 4.575 4.350 0.000 0.000 0.295 39 T C 0.170 175.005 174.700 0.225 0.000 1.033 39 T CA -0.810 61.383 62.100 0.155 0.000 1.084 39 T CB 0.525 69.492 68.868 0.166 0.000 0.979 39 T HN 0.576 nan 8.240 nan 0.000 0.532 40 E N 0.822 121.093 120.200 0.118 0.000 2.415 40 E HA 0.428 4.778 4.350 0.000 0.000 0.263 40 E C 0.726 177.375 176.600 0.080 0.000 0.995 40 E CA 0.713 57.168 56.400 0.090 0.000 0.915 40 E CB -0.486 29.242 29.700 0.046 0.000 0.951 40 E HN 1.122 nan 8.360 nan 0.000 0.449 41 G N 2.432 111.277 108.800 0.075 0.000 2.318 41 G HA2 -0.105 3.855 3.960 0.000 0.000 0.367 41 G HA3 -0.105 3.855 3.960 0.000 0.000 0.367 41 G C -1.500 173.396 174.900 -0.006 0.000 1.260 41 G CA -0.682 44.421 45.100 0.005 0.000 1.055 41 G HN 0.471 nan 8.290 nan 0.000 0.484 42 L N 1.831 122.990 121.223 -0.108 0.000 2.305 42 L HA 0.602 4.942 4.340 0.000 0.000 0.281 42 L C 0.341 177.063 176.870 -0.247 0.000 1.085 42 L CA -0.213 54.581 54.840 -0.077 0.000 0.813 42 L CB 1.259 43.298 42.059 -0.033 0.000 1.157 42 L HN 0.572 nan 8.230 nan 0.000 0.436 43 H N 1.609 120.706 119.070 0.045 0.000 2.667 43 H HA 0.358 4.914 4.556 0.000 0.000 0.353 43 H C 0.073 175.464 175.328 0.106 0.000 1.072 43 H CA -0.823 55.276 56.048 0.085 0.000 1.214 43 H CB 1.902 31.711 29.762 0.078 0.000 1.600 43 H HN 0.763 nan 8.280 nan 0.000 0.527 44 G N 1.597 110.538 108.800 0.235 0.000 2.414 44 G HA2 0.147 4.107 3.960 0.000 0.000 0.236 44 G HA3 0.147 4.107 3.960 0.000 0.000 0.236 44 G C -0.941 173.979 174.900 0.032 0.000 1.293 44 G CA 0.183 45.327 45.100 0.074 0.000 0.869 44 G HN 0.413 nan 8.290 nan 0.000 0.556 45 F N 2.534 122.136 119.950 -0.580 0.000 2.828 45 F HA 0.455 4.982 4.527 0.000 0.000 0.355 45 F C -0.560 174.997 175.800 -0.405 0.000 1.200 45 F CA -0.946 56.870 58.000 -0.307 0.000 1.062 45 F CB 1.080 40.022 39.000 -0.097 0.000 1.351 45 F HN 0.624 nan 8.300 nan 0.000 0.504 46 H N 2.870 121.849 119.070 -0.152 0.000 2.851 46 H HA 0.657 5.213 4.556 0.000 0.000 0.372 46 H C -1.107 174.124 175.328 -0.163 0.000 1.158 46 H CA -1.403 54.513 56.048 -0.220 0.000 1.159 46 H CB 2.012 31.457 29.762 -0.527 0.000 1.757 46 H HN 0.204 nan 8.280 nan 0.000 0.546 47 V N 2.946 122.852 119.914 -0.012 0.000 2.432 47 V HA 0.092 4.212 4.120 0.000 0.000 0.271 47 V C 0.368 176.489 176.094 0.044 0.000 1.046 47 V CA -0.305 62.005 62.300 0.017 0.000 0.945 47 V CB -0.055 31.773 31.823 0.008 0.000 0.992 47 V HN 0.735 nan 8.190 nan 0.000 0.471 48 H N 2.555 121.603 119.070 -0.037 0.000 2.508 48 H HA 0.244 4.800 4.556 -0.000 0.000 0.344 48 H C 0.861 176.104 175.328 -0.141 0.000 1.192 48 H CA -0.452 55.586 56.048 -0.018 0.000 1.290 48 H CB 2.277 32.054 29.762 0.025 0.000 1.571 48 H HN 0.755 nan 8.280 nan 0.000 0.555 49 E N 1.621 121.724 120.200 -0.162 0.000 2.031 49 E HA -0.109 4.241 4.350 0.000 0.000 0.193 49 E C -0.415 175.836 176.600 -0.583 0.000 0.994 49 E CA 1.076 57.170 56.400 -0.510 0.000 0.800 49 E CB 0.226 29.364 29.700 -0.938 0.000 0.752 49 E HN 0.245 nan 8.360 nan 0.000 0.447 50 F N -0.608 119.344 119.950 0.004 0.000 2.421 50 F HA 0.407 4.934 4.527 0.000 0.000 0.337 50 F C 1.023 176.798 175.800 -0.041 0.000 1.105 50 F CA -0.724 57.260 58.000 -0.028 0.000 1.049 50 F CB 1.645 40.644 39.000 -0.002 0.000 1.139 50 F HN -0.106 nan 8.300 nan 0.000 0.479 51 G N 1.091 109.960 108.800 0.115 0.000 3.530 51 G HA2 0.037 3.997 3.960 0.000 0.000 0.269 51 G HA3 0.037 3.997 3.960 0.000 0.000 0.269 51 G C -0.620 174.309 174.900 0.048 0.000 1.314 51 G CA -0.153 44.969 45.100 0.037 0.000 1.441 51 G HN 0.517 nan 8.290 nan 0.000 0.595 52 D N 0.300 120.752 120.400 0.087 0.000 2.392 52 D HA 0.095 4.735 4.640 0.000 0.000 0.228 52 D C 0.269 176.585 176.300 0.026 0.000 1.074 52 D CA -0.488 53.538 54.000 0.043 0.000 0.838 52 D CB 0.552 41.370 40.800 0.030 0.000 1.067 52 D HN 0.230 nan 8.370 nan 0.000 0.511 53 N N 2.514 121.216 118.700 0.004 0.000 2.238 53 N HA -0.065 4.675 4.740 0.000 0.000 0.222 53 N C 1.074 176.578 175.510 -0.010 0.000 1.133 53 N CA 0.078 53.124 53.050 -0.006 0.000 0.854 53 N CB 0.524 39.004 38.487 -0.012 0.000 1.041 53 N HN 0.406 nan 8.380 nan 0.000 0.510 54 T N -2.368 112.179 114.554 -0.011 0.000 2.849 54 T HA -0.050 4.300 4.350 0.000 0.000 0.270 54 T C 1.229 175.921 174.700 -0.013 0.000 1.066 54 T CA 1.121 63.212 62.100 -0.015 0.000 1.130 54 T CB -0.076 68.779 68.868 -0.022 0.000 0.864 54 T HN 0.183 nan 8.240 nan 0.000 0.481 55 A N 0.421 123.235 122.820 -0.011 0.000 2.749 55 A HA 0.738 5.058 4.320 0.000 0.000 0.299 55 A C 1.200 178.779 177.584 -0.009 0.000 1.105 55 A CA 0.067 52.099 52.037 -0.009 0.000 0.987 55 A CB -0.667 18.329 19.000 -0.006 0.000 1.180 55 A HN 1.169 nan 8.150 nan 0.000 0.528 56 G N -0.751 108.042 108.800 -0.013 0.000 2.569 56 G HA2 -0.330 3.630 3.960 0.000 0.000 0.259 56 G HA3 -0.330 3.630 3.960 0.000 0.000 0.259 56 G C 1.044 175.927 174.900 -0.027 0.000 1.263 56 G CA -0.010 45.078 45.100 -0.020 0.000 0.928 56 G HN 0.822 nan 8.290 nan 0.000 0.572 57 C N 0.255 119.528 119.300 -0.046 0.000 2.432 57 C HA 0.077 4.537 4.460 0.000 0.000 0.282 57 C C 3.162 178.118 174.990 -0.057 0.000 1.388 57 C CA 1.909 60.880 59.018 -0.080 0.000 1.777 57 C CB -1.656 26.010 27.740 -0.124 0.000 1.882 57 C HN 0.851 nan 8.230 nan 0.000 0.520 58 T N 1.581 116.124 114.554 -0.018 0.000 2.759 58 T HA -0.144 4.206 4.350 0.000 0.000 0.269 58 T C 1.745 176.475 174.700 0.051 0.000 1.042 58 T CA 1.958 64.068 62.100 0.018 0.000 1.140 58 T CB -0.353 68.526 68.868 0.019 0.000 0.864 58 T HN 0.759 nan 8.240 nan 0.000 0.455 59 S N 0.980 116.705 115.700 0.042 0.000 2.701 59 S HA 0.431 4.901 4.470 0.000 0.000 0.220 59 S C 1.854 176.544 174.600 0.150 0.000 0.954 59 S CA 0.201 58.442 58.200 0.067 0.000 0.936 59 S CB -0.174 63.037 63.200 0.019 0.000 0.777 59 S HN 0.478 nan 8.310 nan 0.000 0.518 60 A N 1.211 124.118 122.820 0.145 0.000 2.169 60 A HA 0.569 4.889 4.320 0.000 0.000 0.212 60 A C 1.554 179.328 177.584 0.316 0.000 1.153 60 A CA 0.438 52.591 52.037 0.194 0.000 0.756 60 A CB -1.016 18.002 19.000 0.030 0.000 0.813 60 A HN 1.273 nan 8.150 nan 0.000 0.471 61 G N -0.692 108.317 108.800 0.349 0.000 2.593 61 G HA2 -0.147 3.813 3.960 0.000 0.000 0.237 61 G HA3 -0.147 3.813 3.960 0.000 0.000 0.237 61 G C -2.915 172.158 174.900 0.289 0.000 1.312 61 G CA -0.202 45.108 45.100 0.350 0.000 0.896 61 G HN 0.451 nan 8.290 nan 0.000 0.574 62 P HA 0.383 nan 4.420 nan 0.000 0.281 62 P C -0.106 177.115 177.300 -0.132 0.000 1.281 62 P CA -0.681 62.423 63.100 0.006 0.000 0.811 62 P CB 0.233 31.866 31.700 -0.111 0.000 1.154 63 H N -0.531 118.217 119.070 -0.535 0.000 3.115 63 H HA -0.087 4.469 4.556 -0.000 0.000 0.324 63 H C -0.004 175.116 175.328 -0.346 0.000 1.007 63 H CA -0.434 55.281 56.048 -0.554 0.000 1.385 63 H CB -0.059 29.434 29.762 -0.448 0.000 1.351 63 H HN 0.318 nan 8.280 nan 0.000 0.592 64 F N 3.910 123.721 119.950 -0.233 0.000 2.538 64 F HA -0.021 4.506 4.527 -0.000 0.000 0.382 64 F C 0.210 175.903 175.800 -0.178 0.000 1.069 64 F CA -0.557 57.314 58.000 -0.214 0.000 1.138 64 F CB -0.140 38.760 39.000 -0.167 0.000 1.068 64 F HN 0.444 nan 8.300 nan 0.000 0.556 65 N N 7.965 126.389 118.700 -0.461 0.000 2.723 65 N HA 0.352 5.092 4.740 0.000 0.000 0.290 65 N C -2.150 173.123 175.510 -0.395 0.000 1.882 65 N CA -1.818 50.977 53.050 -0.426 0.000 0.851 65 N CB 0.487 38.769 38.487 -0.341 0.000 1.234 65 N HN 0.208 nan 8.380 nan 0.000 0.491 66 P HA -0.038 nan 4.420 nan 0.000 0.220 66 P C 0.801 178.014 177.300 -0.146 0.000 1.148 66 P CA 0.952 63.863 63.100 -0.315 0.000 0.803 66 P CB 0.465 31.961 31.700 -0.340 0.000 0.782 67 L N -1.347 119.771 121.223 -0.176 0.000 2.653 67 L HA 0.178 4.518 4.340 0.000 0.000 0.231 67 L C 0.155 176.995 176.870 -0.050 0.000 1.153 67 L CA -0.150 54.647 54.840 -0.072 0.000 0.933 67 L CB -0.635 41.383 42.059 -0.069 0.000 1.175 67 L HN -0.160 nan 8.230 nan 0.000 0.473 68 S N 1.224 116.891 115.700 -0.056 0.000 3.405 68 S HA -0.148 4.322 4.470 0.000 0.000 0.373 68 S C 0.448 175.050 174.600 0.004 0.000 0.939 68 S CA 0.539 58.727 58.200 -0.020 0.000 1.295 68 S CB -1.090 62.101 63.200 -0.015 0.000 0.919 68 S HN 0.379 nan 8.310 nan 0.000 0.535 69 R N 0.902 121.421 120.500 0.032 0.000 2.705 69 R HA 0.545 4.885 4.340 0.000 0.000 0.246 69 R C 0.634 176.947 176.300 0.021 0.000 1.142 69 R CA -0.753 55.348 56.100 0.002 0.000 1.114 69 R CB 0.530 30.794 30.300 -0.059 0.000 1.256 69 R HN 0.326 nan 8.270 nan 0.000 0.536 70 K N 0.391 120.741 120.400 -0.083 0.000 2.098 70 K HA 0.134 4.454 4.320 0.000 0.000 0.257 70 K C -0.181 176.157 176.600 -0.436 0.000 0.999 70 K CA -0.505 55.707 56.287 -0.126 0.000 0.924 70 K CB 0.494 32.948 32.500 -0.076 0.000 1.028 70 K HN 0.427 nan 8.250 nan 0.000 0.466 71 H N -0.329 118.412 119.070 -0.549 0.000 2.886 71 H HA 0.248 4.804 4.556 -0.000 0.000 0.329 71 H C -0.040 175.109 175.328 -0.297 0.000 1.044 71 H CA 0.932 56.609 56.048 -0.618 0.000 1.456 71 H CB 0.471 30.076 29.762 -0.262 0.000 1.464 71 H HN 0.652 nan 8.280 nan 0.000 0.573 72 G N 2.115 110.413 108.800 -0.837 0.000 2.827 72 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 72 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 72 G C -0.394 174.214 174.900 -0.486 0.000 1.362 72 G CA -0.541 44.252 45.100 -0.512 0.000 0.809 72 G HN 0.892 nan 8.290 nan 0.000 0.522 73 G N -1.117 107.553 108.800 -0.216 0.000 2.522 73 G HA2 0.541 4.501 3.960 0.000 0.000 0.304 73 G HA3 0.541 4.501 3.960 0.000 0.000 0.304 73 G C -1.454 173.405 174.900 -0.069 0.000 1.210 73 G CA -1.043 43.997 45.100 -0.099 0.000 0.960 73 G HN 0.304 nan 8.290 nan 0.000 0.497 74 P HA -0.057 nan 4.420 nan 0.000 0.216 74 P C 1.482 178.780 177.300 -0.004 0.000 1.150 74 P CA 1.103 64.209 63.100 0.010 0.000 0.837 74 P CB 0.286 32.014 31.700 0.047 0.000 0.786 75 K N -0.682 119.713 120.400 -0.007 0.000 2.444 75 K HA 0.101 4.421 4.320 0.000 0.000 0.193 75 K C 0.162 176.749 176.600 -0.022 0.000 1.024 75 K CA 0.385 56.668 56.287 -0.007 0.000 1.077 75 K CB -0.324 32.175 32.500 -0.001 0.000 0.833 75 K HN 0.292 nan 8.250 nan 0.000 0.517 76 D N 0.981 121.356 120.400 -0.042 0.000 2.312 76 D HA 0.076 4.716 4.640 0.000 0.000 0.248 76 D C 0.946 177.213 176.300 -0.056 0.000 1.086 76 D CA -0.064 53.902 54.000 -0.056 0.000 0.948 76 D CB 1.325 42.072 40.800 -0.088 0.000 1.162 76 D HN 0.002 nan 8.370 nan 0.000 0.446 77 E N 0.048 120.217 120.200 -0.052 0.000 2.307 77 E HA -0.025 4.325 4.350 0.000 0.000 0.195 77 E C -0.148 176.412 176.600 -0.067 0.000 0.975 77 E CA 0.208 56.580 56.400 -0.047 0.000 0.878 77 E CB 0.546 30.228 29.700 -0.031 0.000 0.845 77 E HN 0.278 nan 8.360 nan 0.000 0.488 78 E N 2.164 122.316 120.200 -0.080 0.000 2.070 78 E HA 0.136 4.486 4.350 0.000 0.000 0.282 78 E C -0.133 176.363 176.600 -0.173 0.000 1.104 78 E CA 0.133 56.468 56.400 -0.109 0.000 0.876 78 E CB 0.343 29.987 29.700 -0.094 0.000 1.055 78 E HN 0.238 nan 8.360 nan 0.000 0.401 79 R N 1.161 121.538 120.500 -0.204 0.000 2.709 79 R HA 0.369 4.710 4.340 0.000 0.000 0.270 79 R C -0.867 175.276 176.300 -0.263 0.000 1.038 79 R CA -0.848 55.075 56.100 -0.296 0.000 0.872 79 R CB 0.649 30.826 30.300 -0.205 0.000 1.259 79 R HN 0.311 nan 8.270 nan 0.000 0.473 80 H N 0.062 119.064 119.070 -0.113 0.000 2.615 80 H HA 0.119 4.675 4.556 0.000 0.000 0.363 80 H C 1.126 176.351 175.328 -0.172 0.000 1.148 80 H CA -0.523 55.442 56.048 -0.138 0.000 1.401 80 H CB 1.487 31.214 29.762 -0.059 0.000 1.461 80 H HN 0.297 nan 8.280 nan 0.000 0.588 81 V N 2.384 122.191 119.914 -0.179 0.000 2.453 81 V HA -0.227 3.893 4.120 0.000 0.000 0.252 81 V C 2.196 178.276 176.094 -0.023 0.000 1.068 81 V CA 2.391 64.556 62.300 -0.226 0.000 1.070 81 V CB -0.672 30.810 31.823 -0.569 0.000 0.664 81 V HN 1.078 nan 8.190 nan 0.000 0.461 82 G N -0.958 107.869 108.800 0.045 0.000 3.181 82 G HA2 -0.026 3.934 3.960 0.000 0.000 0.219 82 G HA3 -0.026 3.934 3.960 0.000 0.000 0.219 82 G C 0.051 175.009 174.900 0.097 0.000 1.182 82 G CA -0.160 45.007 45.100 0.111 0.000 0.791 82 G HN 0.423 nan 8.290 nan 0.000 0.537 83 D N 0.763 121.226 120.400 0.105 0.000 2.393 83 D HA 0.249 4.889 4.640 0.000 0.000 0.232 83 D C 1.075 177.452 176.300 0.129 0.000 1.192 83 D CA -0.095 53.989 54.000 0.140 0.000 0.882 83 D CB 1.450 42.239 40.800 -0.019 0.000 1.038 83 D HN 0.085 nan 8.370 nan 0.000 0.499 84 L N 1.420 122.754 121.223 0.185 0.000 2.693 84 L HA 0.242 4.582 4.340 0.000 0.000 0.235 84 L C 1.470 178.457 176.870 0.196 0.000 1.127 84 L CA -0.130 54.820 54.840 0.184 0.000 0.914 84 L CB -0.069 42.128 42.059 0.229 0.000 1.193 84 L HN 0.561 nan 8.230 nan 0.000 0.502 85 G N 1.028 109.940 108.800 0.187 0.000 2.512 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 85 G C -0.246 174.741 174.900 0.145 0.000 1.199 85 G CA -0.434 44.761 45.100 0.158 0.000 0.941 85 G HN 0.258 nan 8.290 nan 0.000 0.569 86 N N 0.120 118.887 118.700 0.112 0.000 2.443 86 N HA 0.627 5.367 4.740 0.000 0.000 0.293 86 N C 0.180 175.710 175.510 0.034 0.000 1.159 86 N CA 0.314 53.417 53.050 0.089 0.000 0.904 86 N CB 1.978 40.505 38.487 0.067 0.000 1.214 86 N HN 1.299 nan 8.380 nan 0.000 0.513 87 V N -1.777 118.136 119.914 -0.002 0.000 2.815 87 V HA 0.709 4.829 4.120 0.000 0.000 0.314 87 V C -0.119 175.977 176.094 0.004 0.000 1.064 87 V CA -0.567 61.672 62.300 -0.101 0.000 0.952 87 V CB 1.685 33.303 31.823 -0.341 0.000 1.020 87 V HN 0.546 nan 8.190 nan 0.000 0.439 88 T N 3.166 117.712 114.554 -0.013 0.000 2.791 88 T HA 0.763 5.113 4.350 0.000 0.000 0.288 88 T C 0.042 174.759 174.700 0.029 0.000 0.999 88 T CA 0.099 62.217 62.100 0.029 0.000 0.952 88 T CB 1.131 70.003 68.868 0.007 0.000 0.938 88 T HN 1.330 nan 8.240 nan 0.000 0.444 89 A N 2.923 125.795 122.820 0.086 0.000 2.309 89 A HA 0.802 5.122 4.320 0.000 0.000 0.298 89 A C 0.857 178.466 177.584 0.040 0.000 1.165 89 A CA -0.541 51.526 52.037 0.051 0.000 0.821 89 A CB 0.409 19.453 19.000 0.072 0.000 1.102 89 A HN 0.906 nan 8.150 nan 0.000 0.500 90 G N 0.049 108.859 108.800 0.016 0.000 2.563 90 G HA2 0.319 4.279 3.960 0.000 0.000 0.283 90 G HA3 0.319 4.279 3.960 0.000 0.000 0.283 90 G C 0.829 175.739 174.900 0.017 0.000 1.309 90 G CA -0.171 44.937 45.100 0.013 0.000 1.022 90 G HN 0.861 nan 8.290 nan 0.000 0.501 91 K N -0.953 119.455 120.400 0.013 0.000 2.211 91 K HA -0.149 4.171 4.320 0.000 0.000 0.204 91 K C 1.694 178.300 176.600 0.009 0.000 1.047 91 K CA 1.521 57.816 56.287 0.013 0.000 0.935 91 K CB -0.093 32.412 32.500 0.009 0.000 0.728 91 K HN 0.474 nan 8.250 nan 0.000 0.452 92 D N -0.376 120.027 120.400 0.005 0.000 2.158 92 D HA -0.151 4.489 4.640 0.000 0.000 0.197 92 D C 1.208 177.506 176.300 -0.003 0.000 0.995 92 D CA 1.806 55.806 54.000 -0.001 0.000 0.846 92 D CB -0.104 40.694 40.800 -0.005 0.000 0.941 92 D HN 0.536 nan 8.370 nan 0.000 0.456 93 G N -1.181 107.619 108.800 -0.000 0.000 2.175 93 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 93 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 93 G C 0.215 175.097 174.900 -0.031 0.000 0.982 93 G CA 0.399 45.494 45.100 -0.010 0.000 0.641 93 G HN 0.353 nan 8.290 nan 0.000 0.527 94 V N 1.078 120.976 119.914 -0.027 0.000 2.394 94 V HA 0.767 4.887 4.120 0.000 0.000 0.282 94 V C 0.606 176.674 176.094 -0.044 0.000 1.031 94 V CA -0.155 62.120 62.300 -0.040 0.000 0.881 94 V CB 1.593 33.398 31.823 -0.031 0.000 0.982 94 V HN 1.128 nan 8.190 nan 0.000 0.451 95 A N 4.833 127.611 122.820 -0.070 0.000 2.249 95 A HA 0.551 4.871 4.320 0.000 0.000 0.314 95 A C 0.034 177.561 177.584 -0.095 0.000 1.290 95 A CA -0.693 51.295 52.037 -0.082 0.000 0.893 95 A CB 0.063 18.992 19.000 -0.118 0.000 1.165 95 A HN 0.787 nan 8.150 nan 0.000 0.530 96 N N 2.364 121.024 118.700 -0.068 0.000 2.406 96 N HA 0.227 4.967 4.740 0.000 0.000 0.251 96 N C -0.571 174.892 175.510 -0.079 0.000 1.069 96 N CA -0.037 52.979 53.050 -0.056 0.000 0.947 96 N CB 1.636 40.109 38.487 -0.023 0.000 1.111 96 N HN 0.311 nan 8.380 nan 0.000 0.497 97 V N 1.528 121.375 119.914 -0.112 0.000 2.461 97 V HA 0.245 4.365 4.120 0.000 0.000 0.275 97 V C 0.535 176.614 176.094 -0.026 0.000 1.047 97 V CA -0.182 62.024 62.300 -0.157 0.000 0.955 97 V CB 1.247 32.882 31.823 -0.313 0.000 0.988 97 V HN 0.646 nan 8.190 nan 0.000 0.471 98 S N 6.130 121.824 115.700 -0.009 0.000 2.721 98 S HA 0.654 5.124 4.470 0.000 0.000 0.264 98 S C -0.970 173.660 174.600 0.050 0.000 1.161 98 S CA -0.442 57.793 58.200 0.057 0.000 1.113 98 S CB 0.171 63.393 63.200 0.038 0.000 1.079 98 S HN 0.543 nan 8.310 nan 0.000 0.479 99 I N 2.955 123.579 120.570 0.091 0.000 2.646 99 I HA 0.527 4.697 4.170 0.000 0.000 0.299 99 I C -0.242 175.945 176.117 0.116 0.000 1.036 99 I CA -0.713 60.648 61.300 0.100 0.000 1.074 99 I CB 2.288 40.372 38.000 0.141 0.000 1.258 99 I HN 0.512 nan 8.210 nan 0.000 0.430 100 E N 3.753 124.010 120.200 0.094 0.000 2.199 100 E HA 0.436 4.786 4.350 0.000 0.000 0.265 100 E C -1.831 174.826 176.600 0.094 0.000 0.882 100 E CA -0.512 55.944 56.400 0.092 0.000 0.759 100 E CB 1.923 31.657 29.700 0.057 0.000 1.148 100 E HN 0.560 nan 8.360 nan 0.000 0.412 101 D N 2.181 122.648 120.400 0.112 0.000 2.934 101 D HA 0.292 4.932 4.640 0.000 0.000 0.230 101 D C 0.024 176.382 176.300 0.097 0.000 1.204 101 D CA -0.445 53.617 54.000 0.103 0.000 0.873 101 D CB 1.150 42.025 40.800 0.125 0.000 1.645 101 D HN 0.376 nan 8.370 nan 0.000 0.502 102 R N 2.074 122.620 120.500 0.077 0.000 2.312 102 R HA 0.160 4.500 4.340 0.000 0.000 0.205 102 R C 1.103 177.453 176.300 0.083 0.000 0.904 102 R CA 0.110 56.255 56.100 0.074 0.000 1.052 102 R CB 0.532 30.866 30.300 0.056 0.000 1.014 102 R HN 0.259 nan 8.270 nan 0.000 0.503 103 V N 2.193 122.155 119.914 0.079 0.000 2.426 103 V HA 0.012 4.132 4.120 0.000 0.000 0.242 103 V C 1.424 177.580 176.094 0.103 0.000 1.036 103 V CA 0.570 62.915 62.300 0.076 0.000 1.044 103 V CB -0.164 31.672 31.823 0.021 0.000 0.688 103 V HN 0.240 nan 8.190 nan 0.000 0.462 104 I N -0.750 119.884 120.570 0.106 0.000 2.993 104 I HA 0.392 4.562 4.170 0.000 0.000 0.286 104 I C 0.161 176.366 176.117 0.147 0.000 1.215 104 I CA 0.675 62.058 61.300 0.138 0.000 1.393 104 I CB 0.582 38.664 38.000 0.137 0.000 1.371 104 I HN 0.151 nan 8.210 nan 0.000 0.602 105 S N 3.350 119.139 115.700 0.148 0.000 2.651 105 S HA 0.608 5.078 4.470 0.000 0.000 0.279 105 S C -0.031 174.606 174.600 0.061 0.000 1.148 105 S CA -0.946 57.322 58.200 0.114 0.000 0.837 105 S CB 1.673 64.948 63.200 0.125 0.000 1.138 105 S HN 0.710 nan 8.310 nan 0.000 0.478 106 L N 2.160 123.409 121.223 0.044 0.000 2.769 106 L HA 0.387 4.727 4.340 0.000 0.000 0.240 106 L C 0.188 177.061 176.870 0.005 0.000 1.163 106 L CA -0.138 54.702 54.840 0.001 0.000 0.962 106 L CB 0.286 42.355 42.059 0.016 0.000 1.258 106 L HN 0.644 nan 8.230 nan 0.000 0.513 107 S N -1.458 114.256 115.700 0.024 0.000 2.570 107 S HA 0.833 5.303 4.470 0.000 0.000 0.270 107 S C -0.087 174.527 174.600 0.024 0.000 1.149 107 S CA -0.092 58.118 58.200 0.017 0.000 0.837 107 S CB 2.388 65.598 63.200 0.017 0.000 1.124 107 S HN 0.348 nan 8.310 nan 0.000 0.465 108 G N 2.322 111.130 108.800 0.014 0.000 2.584 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.229 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.229 108 G C 0.510 175.426 174.900 0.027 0.000 1.320 108 G CA 0.697 45.800 45.100 0.005 0.000 0.891 108 G HN 1.529 nan 8.290 nan 0.000 0.573 109 E N -1.161 119.035 120.200 -0.007 0.000 2.150 109 E HA -0.129 4.221 4.350 0.000 0.000 0.193 109 E C 1.456 178.211 176.600 0.259 0.000 0.985 109 E CA 1.692 58.121 56.400 0.048 0.000 0.814 109 E CB -0.127 29.538 29.700 -0.058 0.000 0.752 109 E HN 0.578 nan 8.360 nan 0.000 0.466 110 H N 0.647 119.801 119.070 0.141 0.000 2.519 110 H HA 0.292 4.848 4.556 0.000 0.000 0.289 110 H C -0.113 175.349 175.328 0.223 0.000 1.040 110 H CA -0.339 55.852 56.048 0.237 0.000 1.165 110 H CB -0.027 29.812 29.762 0.127 0.000 1.462 110 H HN 0.052 nan 8.280 nan 0.000 0.555 111 S N 1.094 116.918 115.700 0.207 0.000 2.562 111 S HA 0.092 4.562 4.470 0.000 0.000 0.281 111 S C 1.472 176.016 174.600 -0.093 0.000 1.333 111 S CA -0.524 57.706 58.200 0.050 0.000 1.052 111 S CB 0.158 63.357 63.200 -0.002 0.000 0.884 111 S HN 0.519 nan 8.310 nan 0.000 0.506 112 I N 2.788 123.264 120.570 -0.156 0.000 3.976 112 I HA 0.418 4.588 4.170 0.000 0.000 0.337 112 I C -0.252 175.677 176.117 -0.314 0.000 1.359 112 I CA -0.583 60.534 61.300 -0.305 0.000 1.098 112 I CB 0.080 37.921 38.000 -0.264 0.000 1.027 112 I HN 0.362 nan 8.210 nan 0.000 0.394 113 I N 3.640 124.071 120.570 -0.232 0.000 2.618 113 I HA 0.154 4.324 4.170 0.000 0.000 0.284 113 I C 1.517 177.531 176.117 -0.171 0.000 1.146 113 I CA 1.289 62.472 61.300 -0.194 0.000 1.425 113 I CB 0.011 37.938 38.000 -0.121 0.000 1.383 113 I HN 0.613 nan 8.210 nan 0.000 0.562 114 G N 6.157 114.867 108.800 -0.150 0.000 2.176 114 G HA2 -0.242 3.718 3.960 0.000 0.000 0.253 114 G HA3 -0.242 3.718 3.960 0.000 0.000 0.253 114 G C 0.578 175.403 174.900 -0.125 0.000 0.979 114 G CA -0.164 44.870 45.100 -0.110 0.000 0.641 114 G HN 0.597 nan 8.290 nan 0.000 0.530 115 R N -0.550 119.835 120.500 -0.191 0.000 2.867 115 R HA 0.718 5.058 4.340 0.000 0.000 0.227 115 R C -0.541 175.677 176.300 -0.137 0.000 1.372 115 R CA -0.264 55.715 56.100 -0.201 0.000 1.083 115 R CB 0.594 30.672 30.300 -0.370 0.000 1.596 115 R HN 0.126 nan 8.270 nan 0.000 0.522 116 T N 1.396 115.893 114.554 -0.095 0.000 2.792 116 T HA 0.285 4.635 4.350 0.000 0.000 0.280 116 T C -0.646 174.033 174.700 -0.035 0.000 0.990 116 T CA -0.612 61.457 62.100 -0.051 0.000 0.960 116 T CB 1.302 70.155 68.868 -0.025 0.000 0.939 116 T HN 0.197 nan 8.240 nan 0.000 0.439 117 M N 4.584 124.159 119.600 -0.043 0.000 2.120 117 M HA 0.446 4.926 4.480 0.000 0.000 0.354 117 M C -1.182 175.064 176.300 -0.090 0.000 1.287 117 M CA -0.737 54.520 55.300 -0.072 0.000 1.103 117 M CB 0.117 32.724 32.600 0.013 0.000 1.623 117 M HN 0.366 nan 8.290 nan 0.000 0.471 118 V N 5.782 125.631 119.914 -0.109 0.000 2.495 118 V HA 0.595 4.715 4.120 0.000 0.000 0.298 118 V C -0.821 175.229 176.094 -0.073 0.000 1.031 118 V CA -0.992 61.208 62.300 -0.166 0.000 0.871 118 V CB 1.835 33.399 31.823 -0.432 0.000 0.988 118 V HN 0.629 nan 8.190 nan 0.000 0.432 119 V N 5.010 124.914 119.914 -0.016 0.000 2.472 119 V HA 0.550 4.670 4.120 0.000 0.000 0.290 119 V C -0.301 175.789 176.094 -0.007 0.000 1.037 119 V CA -0.169 62.216 62.300 0.142 0.000 0.908 119 V CB 1.234 33.171 31.823 0.191 0.000 0.985 119 V HN 0.904 nan 8.190 nan 0.000 0.454 120 H N 3.690 122.867 119.070 0.180 0.000 2.595 120 H HA 0.307 4.863 4.556 -0.000 0.000 0.346 120 H C 0.593 176.086 175.328 0.276 0.000 1.181 120 H CA -0.086 56.085 56.048 0.205 0.000 1.242 120 H CB 2.053 31.967 29.762 0.254 0.000 1.652 120 H HN 0.829 nan 8.280 nan 0.000 0.548 121 E N 1.250 121.664 120.200 0.357 0.000 2.072 121 E HA -0.091 4.259 4.350 0.000 0.000 0.191 121 E C -0.307 176.440 176.600 0.246 0.000 0.985 121 E CA 1.163 57.740 56.400 0.295 0.000 0.801 121 E CB 0.395 30.209 29.700 0.189 0.000 0.750 121 E HN 0.400 nan 8.360 nan 0.000 0.452 122 K N 0.211 120.715 120.400 0.174 0.000 2.352 122 K HA 0.193 4.513 4.320 0.000 0.000 0.240 122 K C -0.699 175.907 176.600 0.010 0.000 1.017 122 K CA -0.766 55.540 56.287 0.032 0.000 0.851 122 K CB 1.644 34.175 32.500 0.053 0.000 1.261 122 K HN -0.056 nan 8.250 nan 0.000 0.451 123 Q N 1.709 121.478 119.800 -0.051 0.000 2.300 123 Q HA -0.073 4.267 4.340 0.000 0.000 0.280 123 Q C -0.711 175.326 176.000 0.061 0.000 1.033 123 Q CA 0.083 55.878 55.803 -0.013 0.000 0.903 123 Q CB 0.628 29.349 28.738 -0.029 0.000 1.195 123 Q HN 0.363 nan 8.270 nan 0.000 0.386 124 D N 2.985 123.454 120.400 0.115 0.000 2.371 124 D HA -0.055 4.585 4.640 0.000 0.000 0.256 124 D C 0.148 176.540 176.300 0.152 0.000 1.193 124 D CA -0.185 53.930 54.000 0.192 0.000 0.881 124 D CB 0.891 41.883 40.800 0.320 0.000 1.143 124 D HN 0.679 nan 8.370 nan 0.000 0.473 125 D N 3.863 124.343 120.400 0.133 0.000 2.363 125 D HA -0.098 4.542 4.640 0.000 0.000 0.226 125 D C 1.234 177.606 176.300 0.121 0.000 1.020 125 D CA -0.018 54.041 54.000 0.100 0.000 0.892 125 D CB -0.544 40.291 40.800 0.059 0.000 0.900 125 D HN 0.577 nan 8.370 nan 0.000 0.531 126 L N -1.330 120.015 121.223 0.204 0.000 4.001 126 L HA -0.218 4.122 4.340 0.000 0.000 0.413 126 L C 1.218 178.123 176.870 0.057 0.000 1.185 126 L CA 0.232 55.130 54.840 0.096 0.000 0.963 126 L CB -2.269 39.810 42.059 0.032 0.000 1.976 126 L HN 0.412 nan 8.230 nan 0.000 0.939 127 G N -0.428 108.485 108.800 0.187 0.000 2.137 127 G HA2 -0.298 3.662 3.960 0.000 0.000 0.237 127 G HA3 -0.298 3.662 3.960 0.000 0.000 0.237 127 G C 0.507 175.432 174.900 0.042 0.000 1.002 127 G CA 0.566 45.736 45.100 0.117 0.000 0.702 127 G HN 0.557 nan 8.290 nan 0.000 0.515 128 K N -0.298 120.126 120.400 0.041 0.000 2.478 128 K HA 0.350 4.670 4.320 0.000 0.000 0.205 128 K C 1.967 178.578 176.600 0.018 0.000 1.033 128 K CA 0.251 56.550 56.287 0.020 0.000 1.091 128 K CB 0.919 33.428 32.500 0.015 0.000 0.844 128 K HN 0.254 nan 8.250 nan 0.000 0.507 129 G N 0.694 109.507 108.800 0.022 0.000 2.920 129 G HA2 0.072 4.032 3.960 0.000 0.000 0.208 129 G HA3 0.072 4.032 3.960 0.000 0.000 0.208 129 G C 0.964 175.867 174.900 0.006 0.000 1.159 129 G CA 0.322 45.430 45.100 0.013 0.000 0.784 129 G HN 0.366 nan 8.290 nan 0.000 0.535 130 G N 0.152 108.955 108.800 0.005 0.000 2.198 130 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 130 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 130 G C 0.086 174.985 174.900 -0.002 0.000 1.025 130 G CA 0.613 45.713 45.100 0.001 0.000 0.769 130 G HN 1.130 nan 8.290 nan 0.000 0.507 131 N N -2.028 116.670 118.700 -0.004 0.000 2.902 131 N HA 0.451 5.191 4.740 0.000 0.000 0.268 131 N C 0.542 176.044 175.510 -0.013 0.000 1.450 131 N CA -0.419 52.626 53.050 -0.008 0.000 0.819 131 N CB 0.479 38.961 38.487 -0.009 0.000 1.540 131 N HN 0.007 nan 8.380 nan 0.000 0.545 132 E N -0.778 119.412 120.200 -0.016 0.000 2.107 132 E HA -0.101 4.249 4.350 0.000 0.000 0.191 132 E C 0.568 177.147 176.600 -0.035 0.000 0.982 132 E CA 0.734 57.122 56.400 -0.020 0.000 0.809 132 E CB 0.154 29.843 29.700 -0.017 0.000 0.756 132 E HN 0.508 nan 8.360 nan 0.000 0.459 133 E N 0.349 120.524 120.200 -0.042 0.000 2.118 133 E HA -0.165 4.185 4.350 0.000 0.000 0.195 133 E C 2.050 178.590 176.600 -0.100 0.000 0.992 133 E CA 0.649 57.007 56.400 -0.070 0.000 0.804 133 E CB -0.355 29.312 29.700 -0.055 0.000 0.741 133 E HN 0.083 nan 8.360 nan 0.000 0.458 134 S N 0.311 115.975 115.700 -0.060 0.000 2.365 134 S HA -0.164 4.306 4.470 0.000 0.000 0.225 134 S C 2.036 176.622 174.600 -0.023 0.000 1.039 134 S CA 2.192 60.368 58.200 -0.040 0.000 1.033 134 S CB -0.317 62.884 63.200 0.002 0.000 0.887 134 S HN 0.494 nan 8.310 nan 0.000 0.447 135 T N -2.179 112.368 114.554 -0.012 0.000 3.148 135 T HA 0.266 4.616 4.350 0.000 0.000 0.253 135 T C 1.255 175.969 174.700 0.023 0.000 1.134 135 T CA 0.631 62.743 62.100 0.020 0.000 1.051 135 T CB 0.112 68.981 68.868 0.001 0.000 0.959 135 T HN 0.310 nan 8.240 nan 0.000 0.525 136 K N 1.059 121.410 120.400 -0.081 0.000 2.363 136 K HA 0.175 4.495 4.320 0.000 0.000 0.215 136 K C 2.082 178.417 176.600 -0.442 0.000 1.179 136 K CA 0.964 57.168 56.287 -0.137 0.000 0.856 136 K CB 0.433 32.846 32.500 -0.145 0.000 1.371 136 K HN 0.331 nan 8.250 nan 0.000 0.455 137 T N -3.805 110.400 114.554 -0.582 0.000 3.004 137 T HA 0.269 4.619 4.350 0.000 0.000 0.266 137 T C 1.135 175.358 174.700 -0.796 0.000 0.986 137 T CA 0.381 62.002 62.100 -0.797 0.000 0.902 137 T CB 1.007 69.635 68.868 -0.401 0.000 1.118 137 T HN 0.343 nan 8.240 nan 0.000 0.522 138 G N 2.527 110.873 108.800 -0.756 0.000 2.148 138 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 138 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 138 G C 0.428 175.271 174.900 -0.095 0.000 0.981 138 G CA 0.120 45.033 45.100 -0.312 0.000 0.670 138 G HN 0.642 nan 8.290 nan 0.000 0.528 139 N N -2.177 116.448 118.700 -0.125 0.000 2.747 139 N HA -0.255 4.485 4.740 0.000 0.000 0.249 139 N C 1.436 176.942 175.510 -0.007 0.000 1.107 139 N CA 1.512 54.533 53.050 -0.047 0.000 0.707 139 N CB -1.368 37.109 38.487 -0.017 0.000 1.054 139 N HN 1.555 nan 8.380 nan 0.000 0.555 140 A N -0.127 122.679 122.820 -0.023 0.000 2.119 140 A HA 0.433 4.753 4.320 0.000 0.000 0.216 140 A C 1.552 179.215 177.584 0.132 0.000 1.152 140 A CA 1.942 54.006 52.037 0.045 0.000 0.708 140 A CB -0.111 18.892 19.000 0.005 0.000 0.805 140 A HN 1.260 nan 8.150 nan 0.000 0.460 141 G N -0.675 108.200 108.800 0.125 0.000 2.568 141 G HA2 -0.021 3.939 3.960 0.000 0.000 0.222 141 G HA3 -0.021 3.939 3.960 0.000 0.000 0.222 141 G C 0.338 175.417 174.900 0.298 0.000 1.321 141 G CA 0.294 45.498 45.100 0.173 0.000 0.893 141 G HN 1.713 nan 8.290 nan 0.000 0.569 142 S N -0.274 115.557 115.700 0.217 0.000 2.600 142 S HA 0.593 5.063 4.470 0.000 0.000 0.265 142 S C 0.483 175.164 174.600 0.135 0.000 1.325 142 S CA 0.349 58.650 58.200 0.168 0.000 1.002 142 S CB 0.864 64.120 63.200 0.093 0.000 0.921 142 S HN 0.845 nan 8.310 nan 0.000 0.554 143 R N 1.611 122.105 120.500 -0.010 0.000 2.198 143 R HA 0.368 4.708 4.340 0.000 0.000 0.339 143 R C 0.358 176.592 176.300 -0.110 0.000 1.020 143 R CA -0.327 55.652 56.100 -0.201 0.000 0.864 143 R CB 0.405 30.552 30.300 -0.254 0.000 1.105 143 R HN 0.635 nan 8.270 nan 0.000 0.463 144 L N 1.425 122.590 121.223 -0.096 0.000 2.249 144 L HA 0.244 4.585 4.340 0.000 0.000 0.207 144 L C 0.715 177.548 176.870 -0.062 0.000 1.090 144 L CA 0.444 55.256 54.840 -0.047 0.000 0.802 144 L CB 0.170 42.215 42.059 -0.023 0.000 0.947 144 L HN 0.680 nan 8.230 nan 0.000 0.453 145 A N -0.914 121.855 122.820 -0.085 0.000 2.594 145 A HA 0.577 4.897 4.320 0.000 0.000 0.296 145 A C -1.154 176.384 177.584 -0.077 0.000 1.056 145 A CA -0.618 51.380 52.037 -0.066 0.000 0.693 145 A CB 0.896 19.869 19.000 -0.044 0.000 1.278 145 A HN 0.200 nan 8.150 nan 0.000 0.408 146 C N -0.489 118.773 119.300 -0.064 0.000 3.320 146 C HA 1.068 5.528 4.460 0.000 0.000 0.335 146 C C 0.086 175.054 174.990 -0.037 0.000 1.430 146 C CA 0.015 58.992 59.018 -0.067 0.000 1.271 146 C CB 1.226 28.897 27.740 -0.115 0.000 1.609 146 C HN 2.639 nan 8.230 nan 0.000 0.457 147 G N -0.050 108.733 108.800 -0.027 0.000 2.632 147 G HA2 0.607 4.567 3.960 0.000 0.000 0.292 147 G HA3 0.607 4.567 3.960 0.000 0.000 0.292 147 G C -1.544 173.346 174.900 -0.017 0.000 1.465 147 G CA -0.404 44.687 45.100 -0.015 0.000 0.824 147 G HN 1.399 nan 8.290 nan 0.000 0.509 148 V N 1.381 121.283 119.914 -0.020 0.000 2.614 148 V HA 0.251 4.371 4.120 0.000 0.000 0.291 148 V C 0.743 176.814 176.094 -0.037 0.000 1.049 148 V CA -0.240 62.039 62.300 -0.034 0.000 1.038 148 V CB 1.172 32.977 31.823 -0.030 0.000 0.980 148 V HN 0.537 nan 8.190 nan 0.000 0.481 149 I N 4.361 124.880 120.570 -0.084 0.000 2.436 149 I HA 0.385 4.555 4.170 0.000 0.000 0.289 149 I C 0.979 177.030 176.117 -0.110 0.000 1.083 149 I CA 0.579 61.802 61.300 -0.130 0.000 1.372 149 I CB 0.502 38.297 38.000 -0.343 0.000 1.408 149 I HN 0.762 nan 8.210 nan 0.000 0.516 150 G N 6.555 115.323 108.800 -0.053 0.000 2.432 150 G HA2 0.637 4.597 3.960 0.000 0.000 0.331 150 G HA3 0.637 4.597 3.960 0.000 0.000 0.331 150 G C -0.394 174.492 174.900 -0.024 0.000 1.170 150 G CA -0.827 44.249 45.100 -0.039 0.000 0.943 150 G HN 0.484 nan 8.290 nan 0.000 0.483 151 I N 1.248 121.805 120.570 -0.022 0.000 2.741 151 I HA 0.240 4.410 4.170 0.000 0.000 0.288 151 I C 0.979 177.103 176.117 0.012 0.000 1.192 151 I CA 0.442 61.739 61.300 -0.004 0.000 1.426 151 I CB 0.760 38.757 38.000 -0.005 0.000 1.367 151 I HN 0.504 nan 8.210 nan 0.000 0.563 152 A N 6.413 129.250 122.820 0.028 0.000 2.350 152 A HA 0.658 4.978 4.320 0.000 0.000 0.318 152 A C -0.445 177.162 177.584 0.038 0.000 1.132 152 A CA -0.690 51.366 52.037 0.032 0.000 0.811 152 A CB 1.361 20.385 19.000 0.039 0.000 1.313 152 A HN 0.737 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.821 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.040 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