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 3kh3_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.616 177.584 0.054 0.000 1.274 2 A CA 0.000 52.063 52.037 0.043 0.000 0.836 2 A CB 0.000 19.021 19.000 0.036 0.000 0.831 3 T N 2.049 116.639 114.554 0.060 0.000 2.856 3 T HA 0.610 4.960 4.350 0.000 0.000 0.292 3 T C -0.421 174.335 174.700 0.094 0.000 0.980 3 T CA -0.073 62.065 62.100 0.063 0.000 1.091 3 T CB 1.134 70.032 68.868 0.050 0.000 0.936 3 T HN 0.477 nan 8.240 nan 0.000 0.503 4 K N 0.729 121.184 120.400 0.091 0.000 2.435 4 K HA 0.793 5.113 4.320 0.000 0.000 0.251 4 K C -0.915 175.741 176.600 0.093 0.000 0.954 4 K CA -0.963 55.400 56.287 0.126 0.000 0.820 4 K CB 2.610 35.187 32.500 0.129 0.000 1.292 4 K HN 0.719 nan 8.250 nan 0.000 0.436 5 A N 1.037 123.936 122.820 0.131 0.000 2.569 5 A HA 0.851 5.171 4.320 0.000 0.000 0.290 5 A C -1.656 176.028 177.584 0.166 0.000 1.136 5 A CA -0.716 51.369 52.037 0.080 0.000 0.710 5 A CB 2.035 20.992 19.000 -0.071 0.000 1.303 5 A HN 0.393 nan 8.150 nan 0.000 0.413 6 V N -1.002 118.982 119.914 0.115 0.000 3.147 6 V HA 0.708 4.828 4.120 0.000 0.000 0.306 6 V C -1.539 174.620 176.094 0.107 0.000 1.209 6 V CA -0.121 62.245 62.300 0.110 0.000 1.023 6 V CB 1.939 33.765 31.823 0.005 0.000 1.059 6 V HN 1.867 nan 8.190 nan 0.000 0.435 7 C N 4.706 124.070 119.300 0.106 0.000 2.752 7 C HA 0.711 5.171 4.460 0.000 0.000 0.360 7 C C -1.007 174.005 174.990 0.037 0.000 1.081 7 C CA -0.363 58.706 59.018 0.085 0.000 1.272 7 C CB 0.742 28.584 27.740 0.169 0.000 1.754 7 C HN 0.809 nan 8.230 nan 0.000 0.483 8 V N 7.529 127.452 119.914 0.014 0.000 2.353 8 V HA 0.293 4.413 4.120 0.000 0.000 0.264 8 V C 0.283 176.380 176.094 0.004 0.000 1.049 8 V CA -0.036 62.264 62.300 -0.001 0.000 0.896 8 V CB 0.902 32.720 31.823 -0.009 0.000 1.025 8 V HN 0.760 nan 8.190 nan 0.000 0.475 9 L N 6.619 127.847 121.223 0.008 0.000 2.360 9 L HA 0.449 4.789 4.340 0.000 0.000 0.276 9 L C 0.376 177.240 176.870 -0.009 0.000 1.121 9 L CA 0.378 55.224 54.840 0.010 0.000 0.845 9 L CB 0.321 42.397 42.059 0.028 0.000 1.143 9 L HN 0.564 nan 8.230 nan 0.000 0.452 10 K N 1.844 122.235 120.400 -0.015 0.000 2.533 10 K HA 0.829 5.149 4.320 0.000 0.000 0.272 10 K C -0.532 176.051 176.600 -0.028 0.000 0.985 10 K CA -0.829 55.445 56.287 -0.022 0.000 0.876 10 K CB 2.739 35.227 32.500 -0.019 0.000 1.452 10 K HN 0.685 nan 8.250 nan 0.000 0.439 11 G N -0.126 108.656 108.800 -0.029 0.000 2.606 11 G HA2 0.109 4.070 3.960 0.000 0.000 0.300 11 G HA3 0.109 4.070 3.960 0.000 0.000 0.300 11 G C -0.462 174.421 174.900 -0.027 0.000 1.360 11 G CA -0.430 44.650 45.100 -0.032 0.000 0.783 11 G HN 0.496 nan 8.290 nan 0.000 0.484 12 D N -0.427 119.957 120.400 -0.026 0.000 2.178 12 D HA 0.027 4.668 4.640 0.000 0.000 0.201 12 D C 1.602 177.891 176.300 -0.018 0.000 0.980 12 D CA 1.709 55.697 54.000 -0.020 0.000 0.842 12 D CB 0.080 40.869 40.800 -0.018 0.000 0.948 12 D HN 0.472 nan 8.370 nan 0.000 0.472 13 G N 0.098 108.886 108.800 -0.021 0.000 2.857 13 G HA2 0.297 4.257 3.960 0.000 0.000 0.217 13 G HA3 0.297 4.257 3.960 0.000 0.000 0.217 13 G C -1.807 173.081 174.900 -0.022 0.000 1.357 13 G CA -0.475 44.615 45.100 -0.018 0.000 1.033 13 G HN -0.086 nan 8.290 nan 0.000 0.571 14 P HA 0.067 nan 4.420 nan 0.000 0.231 14 P C 0.465 177.746 177.300 -0.032 0.000 1.168 14 P CA 0.111 63.197 63.100 -0.023 0.000 0.779 14 P CB 0.089 31.778 31.700 -0.019 0.000 0.844 15 V N 2.790 122.679 119.914 -0.042 0.000 2.485 15 V HA 0.061 4.181 4.120 0.000 0.000 0.287 15 V C 0.628 176.693 176.094 -0.048 0.000 1.022 15 V CA 0.528 62.793 62.300 -0.058 0.000 1.067 15 V CB -0.562 31.214 31.823 -0.079 0.000 0.967 15 V HN 0.331 nan 8.190 nan 0.000 0.479 16 Q N 3.907 123.678 119.800 -0.047 0.000 2.575 16 Q HA 0.868 5.208 4.340 0.000 0.000 0.290 16 Q C -0.498 175.477 176.000 -0.041 0.000 0.963 16 Q CA -0.776 55.005 55.803 -0.037 0.000 0.783 16 Q CB 2.644 31.364 28.738 -0.029 0.000 1.467 16 Q HN 0.834 nan 8.270 nan 0.000 0.402 17 G N 0.228 109.008 108.800 -0.033 0.000 2.349 17 G HA2 0.497 4.458 3.960 0.000 0.000 0.294 17 G HA3 0.497 4.458 3.960 0.000 0.000 0.294 17 G C -1.904 172.975 174.900 -0.036 0.000 1.380 17 G CA -0.829 44.247 45.100 -0.039 0.000 0.811 17 G HN 0.549 nan 8.290 nan 0.000 0.519 18 I N 0.765 121.302 120.570 -0.055 0.000 2.466 18 I HA 0.451 4.621 4.170 0.000 0.000 0.289 18 I C -0.905 175.137 176.117 -0.126 0.000 1.026 18 I CA -0.864 60.392 61.300 -0.073 0.000 1.078 18 I CB 1.936 39.886 38.000 -0.083 0.000 1.249 18 I HN 0.188 nan 8.210 nan 0.000 0.429 19 I N 5.355 125.848 120.570 -0.128 0.000 2.465 19 I HA 0.349 4.519 4.170 0.000 0.000 0.291 19 I C -0.464 175.430 176.117 -0.371 0.000 1.014 19 I CA -0.671 60.483 61.300 -0.244 0.000 1.093 19 I CB 1.766 39.700 38.000 -0.110 0.000 1.267 19 I HN 0.552 nan 8.210 nan 0.000 0.431 20 N N 5.192 123.451 118.700 -0.734 0.000 2.466 20 N HA 0.666 5.406 4.740 0.000 0.000 0.294 20 N C -1.258 173.777 175.510 -0.793 0.000 1.129 20 N CA -0.280 52.262 53.050 -0.847 0.000 0.931 20 N CB 1.509 38.956 38.487 -1.734 0.000 1.193 20 N HN 0.229 nan 8.380 nan 0.000 0.500 21 F N 0.111 119.926 119.950 -0.225 0.000 2.546 21 F HA 0.452 4.980 4.527 0.000 0.000 0.320 21 F C 0.021 175.921 175.800 0.167 0.000 1.076 21 F CA -0.711 57.306 58.000 0.029 0.000 0.928 21 F CB 1.994 41.007 39.000 0.021 0.000 1.189 21 F HN 0.346 nan 8.300 nan 0.000 0.465 22 E N 2.270 122.735 120.200 0.441 0.000 2.334 22 E HA 0.160 4.510 4.350 0.000 0.000 0.280 22 E C -1.720 175.020 176.600 0.235 0.000 0.899 22 E CA -0.547 56.059 56.400 0.344 0.000 0.813 22 E CB 1.347 31.294 29.700 0.412 0.000 1.318 22 E HN 0.717 nan 8.360 nan 0.000 0.399 23 Q N 4.911 124.817 119.800 0.177 0.000 2.400 23 Q HA 0.261 4.601 4.340 0.000 0.000 0.255 23 Q C 0.312 176.368 176.000 0.092 0.000 1.008 23 Q CA -0.384 55.495 55.803 0.127 0.000 0.841 23 Q CB 0.983 29.789 28.738 0.112 0.000 1.220 23 Q HN 0.514 nan 8.270 nan 0.000 0.474 24 K N 2.207 122.652 120.400 0.075 0.000 2.097 24 K HA -0.040 4.280 4.320 0.000 0.000 0.205 24 K C -0.258 176.368 176.600 0.043 0.000 1.050 24 K CA 1.102 57.421 56.287 0.053 0.000 0.938 24 K CB 0.352 32.875 32.500 0.038 0.000 0.718 24 K HN 0.600 nan 8.250 nan 0.000 0.442 25 E N -0.452 119.774 120.200 0.042 0.000 2.292 25 E HA 0.078 4.429 4.350 0.000 0.000 0.272 25 E C 0.301 176.920 176.600 0.033 0.000 0.881 25 E CA -0.245 56.174 56.400 0.032 0.000 0.754 25 E CB 1.995 31.710 29.700 0.025 0.000 1.201 25 E HN -0.002 nan 8.360 nan 0.000 0.425 26 S N 2.308 118.023 115.700 0.025 0.000 2.392 26 S HA -0.274 4.196 4.470 0.000 0.000 0.232 26 S C 1.340 175.950 174.600 0.016 0.000 1.041 26 S CA 1.864 60.076 58.200 0.021 0.000 1.026 26 S CB -0.372 62.835 63.200 0.012 0.000 0.845 26 S HN 0.704 nan 8.310 nan 0.000 0.465 27 N N 2.453 121.160 118.700 0.012 0.000 2.398 27 N HA 0.179 4.919 4.740 0.000 0.000 0.188 27 N C 0.619 176.140 175.510 0.018 0.000 1.122 27 N CA 0.598 53.652 53.050 0.006 0.000 0.866 27 N CB -0.379 38.109 38.487 0.001 0.000 0.970 27 N HN 0.506 nan 8.380 nan 0.000 0.462 28 G N 0.893 109.711 108.800 0.030 0.000 2.705 28 G HA2 0.544 4.505 3.960 0.000 0.000 0.299 28 G HA3 0.544 4.505 3.960 0.000 0.000 0.299 28 G C -2.791 172.143 174.900 0.057 0.000 1.315 28 G CA -1.299 43.824 45.100 0.039 0.000 1.045 28 G HN 0.082 nan 8.290 nan 0.000 0.517 29 P HA 0.369 nan 4.420 nan 0.000 0.276 29 P C -0.805 176.556 177.300 0.100 0.000 1.244 29 P CA -0.393 62.754 63.100 0.078 0.000 0.801 29 P CB 1.789 33.527 31.700 0.065 0.000 1.006 30 V N 2.733 122.726 119.914 0.131 0.000 2.347 30 V HA 0.228 4.348 4.120 0.000 0.000 0.280 30 V C 0.698 176.903 176.094 0.185 0.000 1.021 30 V CA -0.605 61.802 62.300 0.179 0.000 0.847 30 V CB 0.837 32.799 31.823 0.232 0.000 0.990 30 V HN 0.439 nan 8.190 nan 0.000 0.444 31 K N 3.567 124.081 120.400 0.190 0.000 2.322 31 K HA 0.533 4.853 4.320 0.000 0.000 0.283 31 K C -0.857 175.909 176.600 0.276 0.000 1.042 31 K CA -0.304 56.101 56.287 0.197 0.000 0.958 31 K CB 1.574 34.158 32.500 0.139 0.000 0.984 31 K HN 0.453 nan 8.250 nan 0.000 0.473 32 V N 4.344 124.377 119.914 0.199 0.000 2.444 32 V HA 0.476 4.596 4.120 0.000 0.000 0.294 32 V C -0.870 175.321 176.094 0.163 0.000 1.022 32 V CA -0.823 61.484 62.300 0.011 0.000 0.850 32 V CB 0.410 32.182 31.823 -0.084 0.000 0.992 32 V HN 0.930 nan 8.190 nan 0.000 0.426 33 W N 3.865 125.054 121.300 -0.186 0.000 3.118 33 W HA 0.941 5.601 4.660 -0.000 0.000 0.328 33 W C -0.158 176.294 176.519 -0.113 0.000 1.239 33 W CA -0.077 57.199 57.345 -0.115 0.000 1.176 33 W CB 1.478 30.896 29.460 -0.070 0.000 1.433 33 W HN 0.977 nan 8.180 nan 0.000 0.562 34 G N 0.393 109.135 108.800 -0.097 0.000 2.344 34 G HA2 0.420 4.380 3.960 0.000 0.000 0.282 34 G HA3 0.420 4.380 3.960 0.000 0.000 0.282 34 G C -1.691 173.168 174.900 -0.069 0.000 1.281 34 G CA -0.315 44.669 45.100 -0.193 0.000 0.877 34 G HN 1.048 nan 8.290 nan 0.000 0.494 35 S N -0.425 115.224 115.700 -0.086 0.000 2.736 35 S HA 0.689 5.159 4.470 0.000 0.000 0.285 35 S C -0.651 173.903 174.600 -0.077 0.000 1.163 35 S CA -0.629 57.533 58.200 -0.064 0.000 1.025 35 S CB 0.356 63.537 63.200 -0.032 0.000 1.030 35 S HN 0.618 nan 8.310 nan 0.000 0.486 36 I N 4.984 125.497 120.570 -0.096 0.000 2.460 36 I HA 0.550 4.720 4.170 0.000 0.000 0.298 36 I C -0.069 175.998 176.117 -0.083 0.000 0.989 36 I CA -0.767 60.476 61.300 -0.094 0.000 1.173 36 I CB 1.880 39.802 38.000 -0.130 0.000 1.338 36 I HN 0.611 nan 8.210 nan 0.000 0.456 37 K N 2.389 122.746 120.400 -0.071 0.000 2.466 37 K HA 0.799 5.119 4.320 0.000 0.000 0.260 37 K C 0.294 176.857 176.600 -0.061 0.000 1.011 37 K CA -0.633 55.619 56.287 -0.059 0.000 0.871 37 K CB 1.865 34.341 32.500 -0.040 0.000 1.404 37 K HN 0.710 nan 8.250 nan 0.000 0.450 38 G N 0.210 108.982 108.800 -0.048 0.000 2.136 38 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 38 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 38 G C -0.418 174.449 174.900 -0.056 0.000 0.989 38 G CA 0.208 45.282 45.100 -0.042 0.000 0.682 38 G HN 0.343 nan 8.290 nan 0.000 0.522 39 L N 1.280 122.460 121.223 -0.072 0.000 2.334 39 L HA 0.572 4.912 4.340 0.000 0.000 0.277 39 L C 1.509 178.398 176.870 0.031 0.000 1.075 39 L CA -0.165 54.608 54.840 -0.112 0.000 0.804 39 L CB 1.424 43.345 42.059 -0.229 0.000 1.174 39 L HN 0.348 nan 8.230 nan 0.000 0.438 40 T N 0.241 114.875 114.554 0.134 0.000 2.888 40 T HA 0.027 4.377 4.350 0.000 0.000 0.301 40 T C 0.176 175.018 174.700 0.237 0.000 1.001 40 T CA -0.552 61.661 62.100 0.187 0.000 1.147 40 T CB 0.568 69.549 68.868 0.189 0.000 0.931 40 T HN 0.670 nan 8.240 nan 0.000 0.541 41 E N 2.442 122.707 120.200 0.108 0.000 2.452 41 E HA 0.400 4.750 4.350 0.000 0.000 0.261 41 E C 0.807 177.427 176.600 0.033 0.000 0.987 41 E CA 0.789 57.231 56.400 0.070 0.000 0.926 41 E CB -0.465 29.255 29.700 0.033 0.000 0.934 41 E HN 1.166 nan 8.360 nan 0.000 0.452 42 G N 2.560 111.372 108.800 0.020 0.000 2.342 42 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 42 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 42 G C -1.068 173.779 174.900 -0.089 0.000 1.243 42 G CA -0.513 44.559 45.100 -0.046 0.000 1.083 42 G HN 0.554 nan 8.290 nan 0.000 0.500 43 L N 1.542 122.672 121.223 -0.155 0.000 2.417 43 L HA 0.606 4.946 4.340 0.000 0.000 0.268 43 L C 0.429 177.103 176.870 -0.328 0.000 1.158 43 L CA -0.230 54.530 54.840 -0.135 0.000 0.819 43 L CB 0.963 42.980 42.059 -0.071 0.000 1.112 43 L HN 0.590 nan 8.230 nan 0.000 0.458 44 H N 1.195 120.277 119.070 0.019 0.000 2.771 44 H HA 0.303 4.860 4.556 0.000 0.000 0.361 44 H C -0.101 175.265 175.328 0.064 0.000 1.108 44 H CA -0.709 55.370 56.048 0.052 0.000 1.201 44 H CB 1.886 31.669 29.762 0.035 0.000 1.681 44 H HN 0.732 nan 8.280 nan 0.000 0.534 45 G N 1.174 110.108 108.800 0.223 0.000 2.491 45 G HA2 0.227 4.187 3.960 0.000 0.000 0.238 45 G HA3 0.227 4.187 3.960 0.000 0.000 0.238 45 G C -1.024 173.877 174.900 0.002 0.000 1.277 45 G CA 0.170 45.311 45.100 0.068 0.000 0.851 45 G HN 0.370 nan 8.290 nan 0.000 0.573 46 F N 2.096 121.606 119.950 -0.734 0.000 3.164 46 F HA 0.405 4.932 4.527 0.000 0.000 0.375 46 F C -0.791 174.686 175.800 -0.538 0.000 1.257 46 F CA -0.998 56.753 58.000 -0.416 0.000 1.171 46 F CB 0.737 39.643 39.000 -0.156 0.000 1.588 46 F HN 0.627 nan 8.300 nan 0.000 0.604 47 H N 2.572 121.572 119.070 -0.116 0.000 2.821 47 H HA 0.698 5.254 4.556 0.000 0.000 0.373 47 H C -1.161 174.083 175.328 -0.139 0.000 1.165 47 H CA -1.358 54.565 56.048 -0.209 0.000 1.154 47 H CB 2.214 31.717 29.762 -0.431 0.000 1.765 47 H HN 0.174 nan 8.280 nan 0.000 0.549 48 V N 3.185 123.100 119.914 0.000 0.000 2.385 48 V HA 0.098 4.218 4.120 0.000 0.000 0.269 48 V C 0.190 176.317 176.094 0.055 0.000 1.043 48 V CA -0.297 62.024 62.300 0.034 0.000 0.906 48 V CB -0.031 31.805 31.823 0.022 0.000 0.995 48 V HN 0.739 nan 8.190 nan 0.000 0.467 49 H N 2.745 121.778 119.070 -0.061 0.000 2.495 49 H HA 0.217 4.773 4.556 0.000 0.000 0.350 49 H C 0.885 176.120 175.328 -0.156 0.000 1.202 49 H CA -0.396 55.617 56.048 -0.058 0.000 1.322 49 H CB 2.085 31.835 29.762 -0.019 0.000 1.544 49 H HN 0.719 nan 8.280 nan 0.000 0.565 50 E N 1.441 121.557 120.200 -0.140 0.000 2.031 50 E HA -0.118 4.233 4.350 0.000 0.000 0.193 50 E C -0.407 175.895 176.600 -0.496 0.000 0.994 50 E CA 1.097 57.228 56.400 -0.448 0.000 0.800 50 E CB 0.211 29.394 29.700 -0.862 0.000 0.752 50 E HN 0.242 nan 8.360 nan 0.000 0.447 51 F N -0.562 119.389 119.950 0.001 0.000 2.421 51 F HA 0.393 4.920 4.527 0.000 0.000 0.337 51 F C 1.083 176.854 175.800 -0.047 0.000 1.105 51 F CA -0.721 57.261 58.000 -0.031 0.000 1.049 51 F CB 1.621 40.620 39.000 -0.003 0.000 1.139 51 F HN -0.081 nan 8.300 nan 0.000 0.479 52 G N 1.161 110.042 108.800 0.134 0.000 3.452 52 G HA2 -0.005 3.955 3.960 0.000 0.000 0.258 52 G HA3 -0.005 3.955 3.960 0.000 0.000 0.258 52 G C -0.446 174.481 174.900 0.045 0.000 1.305 52 G CA -0.120 45.006 45.100 0.043 0.000 1.514 52 G HN 0.510 nan 8.290 nan 0.000 0.593 53 D N 0.056 120.503 120.400 0.079 0.000 2.280 53 D HA 0.177 4.817 4.640 0.000 0.000 0.236 53 D C 0.167 176.477 176.300 0.017 0.000 1.082 53 D CA -0.547 53.471 54.000 0.029 0.000 0.834 53 D CB 1.191 41.995 40.800 0.008 0.000 1.100 53 D HN 0.030 nan 8.370 nan 0.000 0.486 54 N N 1.681 120.378 118.700 -0.004 0.000 2.200 54 N HA 0.068 4.808 4.740 0.000 0.000 0.224 54 N C 1.131 176.632 175.510 -0.015 0.000 1.179 54 N CA -0.065 52.978 53.050 -0.011 0.000 0.877 54 N CB 0.617 39.095 38.487 -0.015 0.000 1.072 54 N HN 0.253 nan 8.380 nan 0.000 0.519 55 T N -0.048 114.495 114.554 -0.017 0.000 2.536 55 T HA -0.208 4.142 4.350 0.000 0.000 0.263 55 T C 1.144 175.833 174.700 -0.017 0.000 1.115 55 T CA 1.807 63.894 62.100 -0.021 0.000 1.180 55 T CB -0.293 68.557 68.868 -0.029 0.000 0.864 55 T HN 0.344 nan 8.240 nan 0.000 0.419 56 A N 0.896 123.707 122.820 -0.015 0.000 3.163 56 A HA 0.615 4.935 4.320 0.000 0.000 0.283 56 A C 1.139 178.716 177.584 -0.012 0.000 1.412 56 A CA 0.398 52.428 52.037 -0.012 0.000 1.053 56 A CB -1.118 17.876 19.000 -0.009 0.000 1.082 56 A HN 0.913 nan 8.150 nan 0.000 0.639 57 G N -0.950 107.841 108.800 -0.016 0.000 2.512 57 G HA2 -0.289 3.671 3.960 0.000 0.000 0.240 57 G HA3 -0.289 3.671 3.960 0.000 0.000 0.240 57 G C 0.975 175.859 174.900 -0.028 0.000 1.246 57 G CA -0.105 44.982 45.100 -0.022 0.000 0.919 57 G HN 0.728 nan 8.290 nan 0.000 0.577 58 c N 0.643 119.217 118.600 -0.043 0.000 2.468 58 c HA 0.158 4.728 4.570 0.000 0.000 0.277 58 c C 3.153 177.208 174.090 -0.059 0.000 1.400 58 c CA 1.966 58.253 56.329 -0.070 0.000 1.770 58 c CB -1.493 40.952 42.510 -0.109 0.000 1.905 58 c HN 0.843 nan 8.230 nan 0.000 0.519 59 T N 1.009 115.547 114.554 -0.025 0.000 2.833 59 T HA -0.143 4.208 4.350 0.000 0.000 0.269 59 T C 1.861 176.587 174.700 0.044 0.000 1.054 59 T CA 1.819 63.925 62.100 0.009 0.000 1.135 59 T CB -0.289 68.588 68.868 0.015 0.000 0.869 59 T HN 0.601 nan 8.240 nan 0.000 0.466 60 S N 1.663 117.383 115.700 0.033 0.000 2.442 60 S HA 0.031 4.501 4.470 0.000 0.000 0.236 60 S C 2.485 177.166 174.600 0.135 0.000 1.007 60 S CA 0.661 58.894 58.200 0.054 0.000 0.965 60 S CB -0.447 62.763 63.200 0.016 0.000 0.773 60 S HN 0.628 nan 8.310 nan 0.000 0.504 61 A N 1.252 124.142 122.820 0.115 0.000 2.125 61 A HA 0.380 4.700 4.320 0.000 0.000 0.219 61 A C 1.528 179.297 177.584 0.308 0.000 1.156 61 A CA 1.092 53.231 52.037 0.170 0.000 0.671 61 A CB -1.175 17.823 19.000 -0.004 0.000 0.794 61 A HN 0.886 nan 8.150 nan 0.000 0.459 62 G N -1.078 107.916 108.800 0.323 0.000 2.593 62 G HA2 -0.167 3.793 3.960 0.000 0.000 0.237 62 G HA3 -0.167 3.793 3.960 0.000 0.000 0.237 62 G C -2.467 172.617 174.900 0.307 0.000 1.312 62 G CA -0.130 45.174 45.100 0.341 0.000 0.896 62 G HN 0.562 nan 8.290 nan 0.000 0.574 63 P HA 0.285 nan 4.420 nan 0.000 0.293 63 P C -0.183 177.050 177.300 -0.110 0.000 1.304 63 P CA -0.562 62.579 63.100 0.069 0.000 0.767 63 P CB 0.356 32.030 31.700 -0.043 0.000 1.247 64 H N -0.692 118.092 119.070 -0.478 0.000 3.034 64 H HA -0.030 4.526 4.556 0.000 0.000 0.324 64 H C -0.012 175.117 175.328 -0.332 0.000 1.015 64 H CA -0.306 55.427 56.048 -0.525 0.000 1.429 64 H CB -0.037 29.480 29.762 -0.408 0.000 1.429 64 H HN 0.282 nan 8.280 nan 0.000 0.585 65 F N 4.273 124.066 119.950 -0.261 0.000 2.538 65 F HA -0.039 4.488 4.527 0.000 0.000 0.382 65 F C 0.241 175.919 175.800 -0.204 0.000 1.069 65 F CA -0.395 57.469 58.000 -0.227 0.000 1.138 65 F CB -0.176 38.723 39.000 -0.168 0.000 1.068 65 F HN 0.460 nan 8.300 nan 0.000 0.556 66 N N 8.122 126.533 118.700 -0.481 0.000 2.711 66 N HA 0.306 5.046 4.740 0.000 0.000 0.263 66 N C -2.193 173.068 175.510 -0.415 0.000 1.667 66 N CA -1.475 51.287 53.050 -0.480 0.000 0.785 66 N CB 0.634 38.839 38.487 -0.469 0.000 1.231 66 N HN 0.265 nan 8.380 nan 0.000 0.503 67 P HA 0.040 nan 4.420 nan 0.000 0.227 67 P C 0.807 177.995 177.300 -0.187 0.000 1.161 67 P CA 0.534 63.440 63.100 -0.323 0.000 0.788 67 P CB 0.642 32.126 31.700 -0.361 0.000 0.822 68 L N -0.472 120.627 121.223 -0.207 0.000 2.629 68 L HA 0.158 4.498 4.340 0.000 0.000 0.230 68 L C 0.273 177.099 176.870 -0.073 0.000 1.151 68 L CA -0.057 54.719 54.840 -0.106 0.000 0.924 68 L CB -0.762 41.240 42.059 -0.095 0.000 1.137 68 L HN -0.123 nan 8.230 nan 0.000 0.457 69 S N 0.366 116.015 115.700 -0.085 0.000 3.614 69 S HA -0.173 4.297 4.470 0.000 0.000 0.360 69 S C 0.532 175.124 174.600 -0.013 0.000 1.023 69 S CA 0.753 58.924 58.200 -0.049 0.000 1.114 69 S CB -1.230 61.949 63.200 -0.034 0.000 0.907 69 S HN 0.523 nan 8.310 nan 0.000 0.470 70 R N 0.473 120.985 120.500 0.019 0.000 2.810 70 R HA 0.508 4.848 4.340 0.000 0.000 0.245 70 R C 0.235 176.598 176.300 0.106 0.000 1.168 70 R CA -0.988 55.134 56.100 0.036 0.000 1.096 70 R CB 0.581 30.879 30.300 -0.004 0.000 1.259 70 R HN 0.072 nan 8.270 nan 0.000 0.518 71 K N 0.980 121.378 120.400 -0.003 0.000 2.098 71 K HA 0.139 4.460 4.320 0.000 0.000 0.257 71 K C -0.042 176.321 176.600 -0.395 0.000 0.999 71 K CA -0.526 55.724 56.287 -0.061 0.000 0.924 71 K CB 0.670 33.131 32.500 -0.065 0.000 1.028 71 K HN 0.488 nan 8.250 nan 0.000 0.466 72 H N -0.719 117.970 119.070 -0.635 0.000 2.771 72 H HA 0.328 4.884 4.556 0.000 0.000 0.364 72 H C 0.169 175.251 175.328 -0.409 0.000 1.133 72 H CA 1.363 56.888 56.048 -0.872 0.000 1.423 72 H CB 0.603 30.065 29.762 -0.500 0.000 1.425 72 H HN 0.738 nan 8.280 nan 0.000 0.606 73 G N 1.009 109.176 108.800 -1.055 0.000 2.548 73 G HA2 0.454 4.414 3.960 0.000 0.000 0.301 73 G HA3 0.454 4.414 3.960 0.000 0.000 0.301 73 G C -0.568 174.013 174.900 -0.530 0.000 1.349 73 G CA -0.464 44.278 45.100 -0.598 0.000 0.792 73 G HN 0.865 nan 8.290 nan 0.000 0.481 74 G N -0.528 108.127 108.800 -0.242 0.000 2.507 74 G HA2 0.553 4.513 3.960 0.000 0.000 0.271 74 G HA3 0.553 4.513 3.960 0.000 0.000 0.271 74 G C -0.839 174.012 174.900 -0.082 0.000 1.189 74 G CA -0.765 44.267 45.100 -0.114 0.000 0.859 74 G HN 0.370 nan 8.290 nan 0.000 0.542 75 P HA -0.082 nan 4.420 nan 0.000 0.217 75 P C 1.302 178.599 177.300 -0.006 0.000 1.150 75 P CA 1.199 64.300 63.100 0.000 0.000 0.832 75 P CB 0.292 32.017 31.700 0.042 0.000 0.787 76 K N -0.591 119.805 120.400 -0.006 0.000 2.217 76 K HA -0.018 4.302 4.320 0.000 0.000 0.202 76 K C 0.500 177.088 176.600 -0.020 0.000 1.051 76 K CA 0.431 56.714 56.287 -0.006 0.000 0.952 76 K CB -0.498 32.001 32.500 -0.002 0.000 0.736 76 K HN 0.206 nan 8.250 nan 0.000 0.453 77 D N 1.570 121.946 120.400 -0.040 0.000 2.472 77 D HA -0.078 4.562 4.640 0.000 0.000 0.237 77 D C 1.031 177.301 176.300 -0.051 0.000 1.141 77 D CA 0.418 54.386 54.000 -0.054 0.000 0.875 77 D CB 1.151 41.899 40.800 -0.088 0.000 1.192 77 D HN 0.210 nan 8.370 nan 0.000 0.450 78 E N 1.531 121.705 120.200 -0.043 0.000 2.028 78 E HA -0.198 4.152 4.350 0.000 0.000 0.190 78 E C 0.219 176.787 176.600 -0.054 0.000 0.984 78 E CA 0.479 56.857 56.400 -0.036 0.000 0.800 78 E CB 0.165 29.850 29.700 -0.025 0.000 0.758 78 E HN 0.274 nan 8.360 nan 0.000 0.448 79 E N 1.425 121.586 120.200 -0.065 0.000 1.795 79 E HA 0.001 4.351 4.350 0.000 0.000 0.261 79 E C -0.865 175.650 176.600 -0.140 0.000 1.238 79 E CA 0.051 56.400 56.400 -0.085 0.000 1.001 79 E CB -0.147 29.507 29.700 -0.075 0.000 1.065 79 E HN 0.248 nan 8.360 nan 0.000 0.418 80 R N 1.810 122.221 120.500 -0.147 0.000 2.817 80 R HA 0.483 4.823 4.340 0.000 0.000 0.268 80 R C -0.735 175.471 176.300 -0.156 0.000 1.027 80 R CA -0.973 54.993 56.100 -0.223 0.000 0.928 80 R CB 0.751 30.948 30.300 -0.170 0.000 1.228 80 R HN 0.314 nan 8.270 nan 0.000 0.469 81 H N -0.242 118.763 119.070 -0.108 0.000 2.629 81 H HA 0.080 4.636 4.556 0.000 0.000 0.357 81 H C 1.098 176.340 175.328 -0.144 0.000 1.121 81 H CA -0.685 55.298 56.048 -0.108 0.000 1.406 81 H CB 1.673 31.434 29.762 -0.002 0.000 1.456 81 H HN 0.275 nan 8.280 nan 0.000 0.579 82 V N 2.695 122.526 119.914 -0.139 0.000 2.392 82 V HA -0.229 3.891 4.120 0.000 0.000 0.249 82 V C 2.245 178.316 176.094 -0.038 0.000 1.059 82 V CA 2.348 64.507 62.300 -0.234 0.000 1.051 82 V CB -0.652 30.820 31.823 -0.586 0.000 0.658 82 V HN 1.071 nan 8.190 nan 0.000 0.455 83 G N -0.952 107.875 108.800 0.043 0.000 2.920 83 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 83 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 83 G C 0.187 175.154 174.900 0.113 0.000 1.159 83 G CA -0.114 45.063 45.100 0.128 0.000 0.784 83 G HN 0.443 nan 8.290 nan 0.000 0.535 84 D N 0.918 121.407 120.400 0.148 0.000 2.416 84 D HA 0.158 4.798 4.640 0.000 0.000 0.240 84 D C 1.202 177.594 176.300 0.153 0.000 1.250 84 D CA 0.024 54.153 54.000 0.214 0.000 0.967 84 D CB 1.042 41.883 40.800 0.069 0.000 1.059 84 D HN 0.120 nan 8.370 nan 0.000 0.512 85 L N 1.305 122.621 121.223 0.156 0.000 2.611 85 L HA 0.179 4.519 4.340 0.000 0.000 0.229 85 L C 1.613 178.578 176.870 0.159 0.000 1.137 85 L CA -0.066 54.843 54.840 0.116 0.000 0.901 85 L CB -0.333 41.752 42.059 0.044 0.000 1.098 85 L HN 0.553 nan 8.230 nan 0.000 0.456 86 G N 0.711 109.616 108.800 0.175 0.000 2.514 86 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 86 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 86 G C -0.151 174.825 174.900 0.127 0.000 1.150 86 G CA -0.330 44.864 45.100 0.156 0.000 0.959 86 G HN 0.286 nan 8.290 nan 0.000 0.556 87 N N 0.026 118.794 118.700 0.114 0.000 2.362 87 N HA 0.664 5.404 4.740 0.000 0.000 0.299 87 N C -0.176 175.354 175.510 0.033 0.000 1.170 87 N CA 0.321 53.420 53.050 0.082 0.000 0.825 87 N CB 2.071 40.593 38.487 0.058 0.000 1.299 87 N HN 1.348 nan 8.380 nan 0.000 0.502 88 V N -1.790 118.107 119.914 -0.029 0.000 2.680 88 V HA 0.672 4.792 4.120 0.000 0.000 0.309 88 V C -0.058 176.016 176.094 -0.033 0.000 1.052 88 V CA -0.577 61.642 62.300 -0.134 0.000 0.908 88 V CB 1.589 33.163 31.823 -0.415 0.000 1.001 88 V HN 0.509 nan 8.190 nan 0.000 0.431 89 T N 3.781 118.313 114.554 -0.037 0.000 2.771 89 T HA 0.757 5.107 4.350 0.000 0.000 0.281 89 T C 0.100 174.809 174.700 0.015 0.000 0.982 89 T CA 0.131 62.233 62.100 0.003 0.000 0.978 89 T CB 1.286 70.150 68.868 -0.007 0.000 0.930 89 T HN 1.342 nan 8.240 nan 0.000 0.447 90 A N 3.668 126.528 122.820 0.067 0.000 2.276 90 A HA 0.634 4.954 4.320 0.000 0.000 0.316 90 A C 0.036 177.643 177.584 0.038 0.000 1.229 90 A CA -0.926 51.149 52.037 0.064 0.000 0.851 90 A CB 0.392 19.480 19.000 0.147 0.000 1.165 90 A HN 0.837 nan 8.150 nan 0.000 0.513 91 D N 2.477 122.888 120.400 0.017 0.000 2.294 91 D HA 0.222 4.862 4.640 0.000 0.000 0.250 91 D C 0.791 177.099 176.300 0.013 0.000 1.058 91 D CA -0.660 53.347 54.000 0.011 0.000 0.950 91 D CB 0.697 41.499 40.800 0.003 0.000 1.158 91 D HN 0.319 nan 8.370 nan 0.000 0.453 92 K N 1.757 122.164 120.400 0.011 0.000 2.091 92 K HA -0.299 4.021 4.320 0.000 0.000 0.225 92 K C 0.844 177.451 176.600 0.010 0.000 1.028 92 K CA 2.562 58.856 56.287 0.010 0.000 0.965 92 K CB -1.534 30.970 32.500 0.006 0.000 0.786 92 K HN 0.711 nan 8.250 nan 0.000 0.459 93 D N -0.437 119.967 120.400 0.006 0.000 2.323 93 D HA 0.269 4.909 4.640 0.000 0.000 0.239 93 D C 0.943 177.243 176.300 0.001 0.000 1.129 93 D CA 0.660 54.661 54.000 0.003 0.000 0.865 93 D CB 0.062 40.862 40.800 0.000 0.000 0.913 93 D HN 0.545 nan 8.370 nan 0.000 0.517 94 G N -0.579 108.224 108.800 0.005 0.000 2.176 94 G HA2 -0.278 3.682 3.960 0.000 0.000 0.253 94 G HA3 -0.278 3.682 3.960 0.000 0.000 0.253 94 G C 0.223 175.114 174.900 -0.015 0.000 0.979 94 G CA 0.043 45.144 45.100 0.002 0.000 0.641 94 G HN 0.362 nan 8.290 nan 0.000 0.530 95 V N 1.025 120.931 119.914 -0.014 0.000 2.465 95 V HA 0.704 4.824 4.120 0.000 0.000 0.279 95 V C 0.641 176.718 176.094 -0.028 0.000 1.045 95 V CA 0.188 62.473 62.300 -0.025 0.000 0.938 95 V CB 1.573 33.385 31.823 -0.018 0.000 0.986 95 V HN 1.194 nan 8.190 nan 0.000 0.467 96 A N 3.725 126.514 122.820 -0.052 0.000 2.293 96 A HA 0.516 4.836 4.320 0.000 0.000 0.312 96 A C -0.404 177.133 177.584 -0.078 0.000 1.309 96 A CA -0.611 51.386 52.037 -0.067 0.000 0.839 96 A CB 0.286 19.225 19.000 -0.102 0.000 1.155 96 A HN 0.745 nan 8.150 nan 0.000 0.501 97 D N 2.906 123.275 120.400 -0.051 0.000 2.453 97 D HA 0.226 4.866 4.640 0.000 0.000 0.223 97 D C 0.085 176.361 176.300 -0.040 0.000 1.183 97 D CA 0.366 54.347 54.000 -0.033 0.000 0.933 97 D CB 1.092 41.888 40.800 -0.007 0.000 1.038 97 D HN 0.238 nan 8.370 nan 0.000 0.513 98 V N 1.865 121.736 119.914 -0.072 0.000 2.572 98 V HA 0.144 4.265 4.120 0.000 0.000 0.291 98 V C 0.834 176.940 176.094 0.020 0.000 1.039 98 V CA 0.220 62.462 62.300 -0.096 0.000 1.055 98 V CB 1.273 32.976 31.823 -0.200 0.000 0.969 98 V HN 0.438 nan 8.190 nan 0.000 0.482 99 S N 6.320 122.036 115.700 0.027 0.000 2.385 99 S HA 0.540 5.010 4.470 0.000 0.000 0.191 99 S C -0.887 173.752 174.600 0.065 0.000 1.196 99 S CA -0.571 57.676 58.200 0.079 0.000 1.178 99 S CB -0.037 63.194 63.200 0.051 0.000 1.258 99 S HN 0.525 nan 8.310 nan 0.000 0.430 100 I N 2.489 123.115 120.570 0.094 0.000 2.750 100 I HA 0.565 4.735 4.170 0.000 0.000 0.308 100 I C 0.009 176.187 176.117 0.102 0.000 1.016 100 I CA -0.798 60.562 61.300 0.099 0.000 1.098 100 I CB 2.100 40.186 38.000 0.144 0.000 1.279 100 I HN 0.547 nan 8.210 nan 0.000 0.454 101 E N 3.093 123.346 120.200 0.087 0.000 2.246 101 E HA 0.386 4.736 4.350 0.000 0.000 0.266 101 E C -1.893 174.760 176.600 0.089 0.000 0.880 101 E CA -0.514 55.938 56.400 0.087 0.000 0.762 101 E CB 2.157 31.892 29.700 0.059 0.000 1.180 101 E HN 0.576 nan 8.360 nan 0.000 0.416 102 D N 1.397 121.861 120.400 0.107 0.000 2.732 102 D HA 0.361 5.001 4.640 0.000 0.000 0.229 102 D C -0.470 175.893 176.300 0.104 0.000 1.152 102 D CA -0.438 53.624 54.000 0.103 0.000 0.854 102 D CB 2.059 42.931 40.800 0.120 0.000 1.590 102 D HN 0.233 nan 8.370 nan 0.000 0.468 103 S N 0.608 116.362 115.700 0.089 0.000 2.526 103 S HA 0.080 4.550 4.470 0.000 0.000 0.220 103 S C 1.494 176.160 174.600 0.111 0.000 1.017 103 S CA -0.222 58.030 58.200 0.088 0.000 0.930 103 S CB 0.628 63.867 63.200 0.065 0.000 0.856 103 S HN 0.375 nan 8.310 nan 0.000 0.497 104 V N 3.006 122.986 119.914 0.111 0.000 2.379 104 V HA 0.139 4.259 4.120 0.000 0.000 0.243 104 V C 1.185 177.391 176.094 0.188 0.000 1.035 104 V CA 0.624 63.004 62.300 0.133 0.000 1.035 104 V CB -0.553 31.295 31.823 0.043 0.000 0.673 104 V HN 0.570 nan 8.190 nan 0.000 0.457 105 I N -1.067 119.591 120.570 0.146 0.000 2.938 105 I HA 0.448 4.618 4.170 0.000 0.000 0.285 105 I C 0.118 176.352 176.117 0.195 0.000 1.182 105 I CA 0.598 62.002 61.300 0.173 0.000 1.388 105 I CB 0.724 38.822 38.000 0.164 0.000 1.390 105 I HN 0.120 nan 8.210 nan 0.000 0.600 106 S N 2.983 118.794 115.700 0.186 0.000 2.570 106 S HA 0.510 4.980 4.470 0.000 0.000 0.270 106 S C -0.110 174.533 174.600 0.072 0.000 1.149 106 S CA -0.885 57.395 58.200 0.134 0.000 0.837 106 S CB 1.546 64.824 63.200 0.131 0.000 1.124 106 S HN 0.705 nan 8.310 nan 0.000 0.465 107 L N 2.669 123.920 121.223 0.047 0.000 2.653 107 L HA 0.340 4.680 4.340 0.000 0.000 0.232 107 L C 0.056 176.930 176.870 0.007 0.000 1.169 107 L CA -0.030 54.810 54.840 0.000 0.000 0.951 107 L CB -0.265 41.803 42.059 0.014 0.000 1.181 107 L HN 0.660 nan 8.230 nan 0.000 0.460 108 S N -1.702 114.014 115.700 0.027 0.000 2.548 108 S HA 0.754 5.225 4.470 0.000 0.000 0.278 108 S C -0.220 174.398 174.600 0.030 0.000 1.150 108 S CA -0.201 58.012 58.200 0.021 0.000 0.907 108 S CB 2.156 65.365 63.200 0.016 0.000 1.108 108 S HN 0.377 nan 8.310 nan 0.000 0.459 109 G N 2.673 111.490 108.800 0.028 0.000 2.508 109 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 109 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 109 G C 0.150 175.092 174.900 0.071 0.000 1.287 109 G CA 0.690 45.806 45.100 0.027 0.000 0.916 109 G HN 0.967 nan 8.290 nan 0.000 0.574 110 D N -0.869 119.568 120.400 0.061 0.000 2.133 110 D HA -0.081 4.560 4.640 0.000 0.000 0.195 110 D C 1.846 178.339 176.300 0.321 0.000 0.997 110 D CA 1.931 56.017 54.000 0.144 0.000 0.840 110 D CB -0.135 40.722 40.800 0.095 0.000 0.947 110 D HN 0.576 nan 8.370 nan 0.000 0.452 111 H N -1.203 117.936 119.070 0.115 0.000 2.536 111 H HA 0.162 4.718 4.556 0.000 0.000 0.276 111 H C 0.220 175.693 175.328 0.243 0.000 1.019 111 H CA -0.897 55.262 56.048 0.185 0.000 1.159 111 H CB 0.045 29.865 29.762 0.097 0.000 1.373 111 H HN 0.141 nan 8.280 nan 0.000 0.584 112 C N 2.687 122.138 119.300 0.251 0.000 2.601 112 C HA -0.011 4.449 4.460 0.000 0.000 0.405 112 C C 2.135 177.098 174.990 -0.044 0.000 1.441 112 C CA -0.264 58.805 59.018 0.085 0.000 1.555 112 C CB -1.733 26.025 27.740 0.031 0.000 2.450 112 C HN 0.643 nan 8.230 nan 0.000 0.614 113 I N 4.612 125.119 120.570 -0.105 0.000 3.419 113 I HA 0.275 4.445 4.170 0.000 0.000 0.286 113 I C 0.745 176.674 176.117 -0.313 0.000 1.268 113 I CA 0.164 61.296 61.300 -0.281 0.000 1.414 113 I CB -0.310 37.557 38.000 -0.221 0.000 1.074 113 I HN 0.476 nan 8.210 nan 0.000 0.457 114 I N 3.434 123.862 120.570 -0.237 0.000 2.683 114 I HA 0.154 4.324 4.170 0.000 0.000 0.286 114 I C 1.461 177.474 176.117 -0.173 0.000 1.175 114 I CA 1.260 62.436 61.300 -0.208 0.000 1.429 114 I CB 0.477 38.392 38.000 -0.142 0.000 1.371 114 I HN 0.548 nan 8.210 nan 0.000 0.569 115 G N 4.962 113.670 108.800 -0.153 0.000 2.157 115 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 115 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 115 G C 0.280 175.107 174.900 -0.122 0.000 0.979 115 G CA -0.328 44.705 45.100 -0.111 0.000 0.650 115 G HN 0.609 nan 8.290 nan 0.000 0.529 116 R N -0.507 119.882 120.500 -0.184 0.000 2.875 116 R HA 0.684 5.024 4.340 0.000 0.000 0.251 116 R C -0.517 175.704 176.300 -0.130 0.000 1.123 116 R CA -0.501 55.486 56.100 -0.188 0.000 1.064 116 R CB 0.897 30.977 30.300 -0.368 0.000 1.205 116 R HN 0.102 nan 8.270 nan 0.000 0.503 117 T N 1.874 116.381 114.554 -0.078 0.000 2.799 117 T HA 0.261 4.611 4.350 0.000 0.000 0.286 117 T C -0.508 174.183 174.700 -0.016 0.000 0.973 117 T CA -0.518 61.559 62.100 -0.038 0.000 1.035 117 T CB 0.811 69.668 68.868 -0.020 0.000 0.932 117 T HN 0.139 nan 8.240 nan 0.000 0.469 118 L N 4.835 126.052 121.223 -0.011 0.000 2.375 118 L HA 0.721 5.062 4.340 0.000 0.000 0.271 118 L C -0.925 175.948 176.870 0.006 0.000 1.107 118 L CA -0.150 54.691 54.840 0.002 0.000 0.806 118 L CB 1.097 43.189 42.059 0.055 0.000 1.146 118 L HN 0.439 nan 8.230 nan 0.000 0.447 119 V N 5.016 124.950 119.914 0.032 0.000 2.655 119 V HA 0.359 4.479 4.120 0.000 0.000 0.301 119 V C -0.740 175.495 176.094 0.236 0.000 1.082 119 V CA -0.693 61.641 62.300 0.057 0.000 0.899 119 V CB 1.907 33.680 31.823 -0.084 0.000 1.014 119 V HN 0.599 nan 8.190 nan 0.000 0.429 120 V N 5.100 125.137 119.914 0.207 0.000 2.617 120 V HA 0.626 4.746 4.120 0.000 0.000 0.298 120 V C -0.450 175.741 176.094 0.161 0.000 1.048 120 V CA -0.095 62.376 62.300 0.285 0.000 0.964 120 V CB 1.638 33.556 31.823 0.158 0.000 1.004 120 V HN 0.899 nan 8.190 nan 0.000 0.466 121 H N 3.090 122.257 119.070 0.161 0.000 2.710 121 H HA 0.312 4.868 4.556 0.000 0.000 0.361 121 H C 0.458 175.943 175.328 0.262 0.000 1.175 121 H CA -0.130 56.037 56.048 0.199 0.000 1.206 121 H CB 2.356 32.274 29.762 0.259 0.000 1.750 121 H HN 0.866 nan 8.280 nan 0.000 0.553 122 E N 1.822 122.202 120.200 0.300 0.000 2.007 122 E HA -0.110 4.240 4.350 0.000 0.000 0.194 122 E C -0.234 176.543 176.600 0.295 0.000 0.999 122 E CA 1.235 57.790 56.400 0.258 0.000 0.811 122 E CB 0.319 30.114 29.700 0.159 0.000 0.762 122 E HN 0.436 nan 8.360 nan 0.000 0.450 123 K N -0.322 120.209 120.400 0.217 0.000 2.419 123 K HA 0.536 4.856 4.320 0.000 0.000 0.246 123 K C -0.548 176.097 176.600 0.076 0.000 1.037 123 K CA -0.483 55.858 56.287 0.089 0.000 0.982 123 K CB 1.236 33.785 32.500 0.082 0.000 1.283 123 K HN 0.127 nan 8.250 nan 0.000 0.500 124 A N 1.061 123.881 122.820 0.001 0.000 2.340 124 A HA 0.078 4.398 4.320 0.000 0.000 0.268 124 A C -0.519 177.116 177.584 0.085 0.000 1.100 124 A CA -0.274 51.775 52.037 0.021 0.000 0.803 124 A CB 0.267 19.254 19.000 -0.021 0.000 1.043 124 A HN 0.672 nan 8.150 nan 0.000 0.488 125 D N 1.148 121.625 120.400 0.128 0.000 2.343 125 D HA 0.133 4.773 4.640 0.000 0.000 0.255 125 D C 0.380 176.768 176.300 0.147 0.000 1.187 125 D CA -0.086 54.030 54.000 0.194 0.000 0.875 125 D CB 0.944 41.949 40.800 0.342 0.000 1.136 125 D HN 0.521 nan 8.370 nan 0.000 0.469 126 D N 3.980 124.456 120.400 0.127 0.000 2.336 126 D HA -0.077 4.563 4.640 0.000 0.000 0.229 126 D C 1.126 177.479 176.300 0.089 0.000 1.061 126 D CA -0.105 53.946 54.000 0.085 0.000 0.875 126 D CB -0.561 40.274 40.800 0.058 0.000 0.904 126 D HN 0.563 nan 8.370 nan 0.000 0.525 127 L N -1.208 120.095 121.223 0.135 0.000 4.001 127 L HA -0.265 4.075 4.340 0.000 0.000 0.413 127 L C 1.429 178.300 176.870 0.002 0.000 1.185 127 L CA 0.284 55.155 54.840 0.051 0.000 0.963 127 L CB -2.162 39.908 42.059 0.018 0.000 1.976 127 L HN 0.458 nan 8.230 nan 0.000 0.939 128 G N -0.644 108.212 108.800 0.093 0.000 2.179 128 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 128 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 128 G C 0.637 175.547 174.900 0.016 0.000 0.977 128 G CA 0.613 45.747 45.100 0.056 0.000 0.641 128 G HN 0.513 nan 8.290 nan 0.000 0.533 129 K N 0.683 121.093 120.400 0.016 0.000 2.577 129 K HA 0.343 4.663 4.320 0.000 0.000 0.210 129 K C 2.088 178.694 176.600 0.010 0.000 1.048 129 K CA 0.320 56.610 56.287 0.005 0.000 1.188 129 K CB 0.470 32.972 32.500 0.002 0.000 0.910 129 K HN 0.296 nan 8.250 nan 0.000 0.483 130 G N 0.579 109.388 108.800 0.015 0.000 2.494 130 G HA2 0.000 3.961 3.960 0.000 0.000 0.216 130 G HA3 0.000 3.961 3.960 0.000 0.000 0.216 130 G C 1.120 176.024 174.900 0.006 0.000 1.140 130 G CA 0.671 45.779 45.100 0.013 0.000 0.801 130 G HN 0.437 nan 8.290 nan 0.000 0.536 131 G N 0.415 109.216 108.800 0.003 0.000 2.299 131 G HA2 -0.329 3.631 3.960 0.000 0.000 0.237 131 G HA3 -0.329 3.631 3.960 0.000 0.000 0.237 131 G C 0.611 175.510 174.900 -0.002 0.000 1.027 131 G CA 0.595 45.694 45.100 -0.001 0.000 0.619 131 G HN 1.029 nan 8.290 nan 0.000 0.513 132 N N 1.118 119.817 118.700 -0.002 0.000 2.379 132 N HA 0.466 5.206 4.740 0.000 0.000 0.260 132 N C 1.067 176.572 175.510 -0.008 0.000 1.254 132 N CA 0.447 53.495 53.050 -0.004 0.000 0.958 132 N CB 0.741 39.226 38.487 -0.002 0.000 1.208 132 N HN 0.296 nan 8.380 nan 0.000 0.532 133 E N -0.053 120.141 120.200 -0.010 0.000 2.031 133 E HA -0.259 4.091 4.350 0.000 0.000 0.193 133 E C 1.359 177.946 176.600 -0.023 0.000 0.994 133 E CA 1.594 57.986 56.400 -0.014 0.000 0.800 133 E CB -0.262 29.431 29.700 -0.011 0.000 0.752 133 E HN 0.733 nan 8.360 nan 0.000 0.447 134 E N -0.197 119.988 120.200 -0.026 0.000 2.204 134 E HA -0.109 4.241 4.350 0.000 0.000 0.194 134 E C 1.913 178.472 176.600 -0.068 0.000 0.989 134 E CA 1.103 57.477 56.400 -0.044 0.000 0.824 134 E CB -0.502 29.179 29.700 -0.032 0.000 0.756 134 E HN 0.233 nan 8.360 nan 0.000 0.477 135 S N -1.275 114.401 115.700 -0.040 0.000 2.399 135 S HA -0.136 4.334 4.470 0.000 0.000 0.231 135 S C 1.796 176.387 174.600 -0.014 0.000 1.022 135 S CA 1.677 59.861 58.200 -0.027 0.000 0.983 135 S CB -0.426 62.778 63.200 0.006 0.000 0.803 135 S HN 0.344 nan 8.310 nan 0.000 0.480 136 T N 1.043 115.584 114.554 -0.021 0.000 3.072 136 T HA 0.112 4.462 4.350 0.000 0.000 0.266 136 T C 1.480 176.167 174.700 -0.022 0.000 1.127 136 T CA 0.823 62.917 62.100 -0.011 0.000 1.107 136 T CB 0.023 68.881 68.868 -0.016 0.000 0.910 136 T HN 0.461 nan 8.240 nan 0.000 0.513 137 K N 0.035 120.371 120.400 -0.107 0.000 2.363 137 K HA 0.083 4.403 4.320 0.000 0.000 0.215 137 K C 2.453 178.748 176.600 -0.509 0.000 1.179 137 K CA 0.873 57.064 56.287 -0.161 0.000 0.856 137 K CB 0.101 32.522 32.500 -0.132 0.000 1.371 137 K HN 0.215 nan 8.250 nan 0.000 0.455 138 T N -2.539 111.695 114.554 -0.534 0.000 3.014 138 T HA 0.197 4.547 4.350 0.000 0.000 0.250 138 T C 1.343 175.594 174.700 -0.749 0.000 1.060 138 T CA 0.673 62.367 62.100 -0.677 0.000 1.040 138 T CB 0.733 69.458 68.868 -0.239 0.000 0.971 138 T HN 0.405 nan 8.240 nan 0.000 0.497 139 G N 2.207 110.613 108.800 -0.656 0.000 2.159 139 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 139 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 139 G C 0.390 175.255 174.900 -0.057 0.000 0.977 139 G CA 0.141 45.075 45.100 -0.277 0.000 0.652 139 G HN 0.720 nan 8.290 nan 0.000 0.531 140 N N -1.738 116.919 118.700 -0.072 0.000 2.714 140 N HA -0.256 4.484 4.740 0.000 0.000 0.250 140 N C 1.417 176.958 175.510 0.052 0.000 1.117 140 N CA 0.940 53.991 53.050 0.001 0.000 0.719 140 N CB -0.902 37.592 38.487 0.012 0.000 1.081 140 N HN 1.406 nan 8.380 nan 0.000 0.557 141 A N 0.110 122.974 122.820 0.072 0.000 2.251 141 A HA 0.513 4.833 4.320 0.000 0.000 0.209 141 A C 1.547 179.299 177.584 0.279 0.000 1.187 141 A CA 1.273 53.403 52.037 0.154 0.000 0.823 141 A CB -0.166 18.916 19.000 0.136 0.000 0.846 141 A HN 0.916 nan 8.150 nan 0.000 0.486 142 G N -0.294 108.656 108.800 0.250 0.000 2.584 142 G HA2 -0.062 3.898 3.960 0.000 0.000 0.229 142 G HA3 -0.062 3.898 3.960 0.000 0.000 0.229 142 G C 0.382 175.457 174.900 0.291 0.000 1.320 142 G CA 0.197 45.435 45.100 0.230 0.000 0.891 142 G HN 1.707 nan 8.290 nan 0.000 0.573 143 S N -0.462 115.330 115.700 0.153 0.000 2.606 143 S HA 0.547 5.017 4.470 0.000 0.000 0.257 143 S C 0.482 175.026 174.600 -0.095 0.000 1.327 143 S CA 0.474 58.705 58.200 0.053 0.000 0.984 143 S CB 0.861 64.080 63.200 0.031 0.000 0.941 143 S HN 0.830 nan 8.310 nan 0.000 0.576 144 R N 1.176 121.572 120.500 -0.174 0.000 2.204 144 R HA 0.371 4.712 4.340 0.000 0.000 0.341 144 R C 0.587 176.788 176.300 -0.164 0.000 1.035 144 R CA -0.318 55.593 56.100 -0.315 0.000 0.887 144 R CB 0.479 30.608 30.300 -0.284 0.000 1.114 144 R HN 0.622 nan 8.270 nan 0.000 0.473 145 L N 1.382 122.523 121.223 -0.137 0.000 2.049 145 L HA 0.143 4.483 4.340 0.000 0.000 0.203 145 L C 0.839 177.666 176.870 -0.072 0.000 1.074 145 L CA 0.882 55.676 54.840 -0.076 0.000 0.749 145 L CB 0.009 42.029 42.059 -0.064 0.000 0.907 145 L HN 0.580 nan 8.230 nan 0.000 0.439 146 A N -1.256 121.520 122.820 -0.074 0.000 2.520 146 A HA 0.589 4.909 4.320 0.000 0.000 0.298 146 A C -0.994 176.565 177.584 -0.041 0.000 1.051 146 A CA -0.636 51.370 52.037 -0.052 0.000 0.690 146 A CB 1.336 20.311 19.000 -0.041 0.000 1.281 146 A HN 0.361 nan 8.150 nan 0.000 0.402 147 c N -0.458 118.119 118.600 -0.039 0.000 3.332 147 c HA 1.070 5.641 4.570 0.000 0.000 0.329 147 c C 0.113 174.191 174.090 -0.020 0.000 1.434 147 c CA -0.069 56.239 56.329 -0.035 0.000 1.314 147 c CB 1.251 43.711 42.510 -0.083 0.000 1.664 147 c HN 2.357 nan 8.230 nan 0.000 0.457 148 G N -0.095 108.698 108.800 -0.012 0.000 2.667 148 G HA2 0.587 4.547 3.960 0.000 0.000 0.294 148 G HA3 0.587 4.547 3.960 0.000 0.000 0.294 148 G C -1.658 173.235 174.900 -0.011 0.000 1.467 148 G CA -0.456 44.640 45.100 -0.007 0.000 0.852 148 G HN 1.255 nan 8.290 nan 0.000 0.521 149 V N 1.636 121.540 119.914 -0.018 0.000 2.614 149 V HA 0.274 4.395 4.120 0.000 0.000 0.291 149 V C 0.696 176.765 176.094 -0.041 0.000 1.049 149 V CA -0.244 62.037 62.300 -0.033 0.000 1.038 149 V CB 1.165 32.970 31.823 -0.031 0.000 0.980 149 V HN 0.543 nan 8.190 nan 0.000 0.481 150 I N 4.180 124.700 120.570 -0.083 0.000 2.416 150 I HA 0.469 4.639 4.170 0.000 0.000 0.288 150 I C 0.908 176.953 176.117 -0.121 0.000 1.051 150 I CA 0.575 61.796 61.300 -0.130 0.000 1.375 150 I CB 0.862 38.684 38.000 -0.297 0.000 1.407 150 I HN 0.750 nan 8.210 nan 0.000 0.516 151 G N 6.524 115.274 108.800 -0.083 0.000 2.519 151 G HA2 0.652 4.612 3.960 0.000 0.000 0.307 151 G HA3 0.652 4.612 3.960 0.000 0.000 0.307 151 G C -0.618 174.253 174.900 -0.048 0.000 1.266 151 G CA -0.776 44.288 45.100 -0.059 0.000 0.970 151 G HN 0.462 nan 8.290 nan 0.000 0.481 152 I N 1.199 121.746 120.570 -0.038 0.000 2.556 152 I HA 0.357 4.527 4.170 0.000 0.000 0.284 152 I C 0.878 176.994 176.117 -0.002 0.000 1.114 152 I CA 0.062 61.350 61.300 -0.021 0.000 1.418 152 I CB 1.163 39.153 38.000 -0.017 0.000 1.394 152 I HN 0.512 nan 8.210 nan 0.000 0.552 153 A N 6.188 129.017 122.820 0.015 0.000 2.350 153 A HA 0.493 4.813 4.320 0.000 0.000 0.318 153 A C -0.361 177.242 177.584 0.032 0.000 1.132 153 A CA -0.589 51.463 52.037 0.024 0.000 0.811 153 A CB 1.465 20.486 19.000 0.035 0.000 1.313 153 A HN 0.732 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.819 119.800 0.032 0.000 2.315 154 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 154 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 154 Q CB 0.000 28.756 28.738 0.029 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481