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_I 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 0.000 177.618 177.584 0.057 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.036 19.000 0.059 0.000 0.831 3 T N 1.949 116.539 114.554 0.060 0.000 2.869 3 T HA 0.526 4.876 4.350 -0.000 0.000 0.295 3 T C -0.097 174.658 174.700 0.092 0.000 0.987 3 T CA -0.059 62.078 62.100 0.061 0.000 1.109 3 T CB 0.478 69.376 68.868 0.049 0.000 0.932 3 T HN 0.561 nan 8.240 nan 0.000 0.518 4 K N 0.847 121.300 120.400 0.088 0.000 2.385 4 K HA 0.789 5.109 4.320 -0.000 0.000 0.248 4 K C -0.810 175.842 176.600 0.087 0.000 0.955 4 K CA -0.964 55.395 56.287 0.120 0.000 0.816 4 K CB 2.562 35.136 32.500 0.123 0.000 1.250 4 K HN 0.709 nan 8.250 nan 0.000 0.434 5 A N 1.014 123.907 122.820 0.123 0.000 2.569 5 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 5 A C -1.655 176.024 177.584 0.158 0.000 1.136 5 A CA -0.716 51.364 52.037 0.073 0.000 0.710 5 A CB 2.039 20.993 19.000 -0.077 0.000 1.303 5 A HN 0.394 nan 8.150 nan 0.000 0.413 6 V N -0.999 118.982 119.914 0.111 0.000 3.178 6 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 6 V C -1.566 174.590 176.094 0.104 0.000 1.262 6 V CA -0.154 62.212 62.300 0.110 0.000 1.030 6 V CB 1.911 33.737 31.823 0.006 0.000 1.074 6 V HN 1.833 nan 8.190 nan 0.000 0.438 7 C N 4.969 124.334 119.300 0.108 0.000 2.642 7 C HA 0.713 5.173 4.460 -0.000 0.000 0.344 7 C C -0.938 174.075 174.990 0.038 0.000 1.110 7 C CA -0.363 58.707 59.018 0.087 0.000 1.298 7 C CB 0.751 28.597 27.740 0.177 0.000 1.827 7 C HN 0.803 nan 8.230 nan 0.000 0.467 8 V N 7.642 127.565 119.914 0.014 0.000 2.353 8 V HA 0.285 4.405 4.120 -0.000 0.000 0.264 8 V C 0.301 176.398 176.094 0.005 0.000 1.049 8 V CA -0.024 62.275 62.300 -0.000 0.000 0.896 8 V CB 0.868 32.685 31.823 -0.009 0.000 1.025 8 V HN 0.760 nan 8.190 nan 0.000 0.475 9 L N 6.588 127.816 121.223 0.008 0.000 2.360 9 L HA 0.447 4.787 4.340 -0.000 0.000 0.276 9 L C 0.375 177.239 176.870 -0.009 0.000 1.121 9 L CA 0.381 55.227 54.840 0.010 0.000 0.845 9 L CB 0.346 42.421 42.059 0.027 0.000 1.143 9 L HN 0.568 nan 8.230 nan 0.000 0.452 10 K N 1.805 122.196 120.400 -0.015 0.000 2.533 10 K HA 0.824 5.143 4.320 -0.000 0.000 0.272 10 K C -0.569 176.014 176.600 -0.028 0.000 0.985 10 K CA -0.833 55.441 56.287 -0.022 0.000 0.876 10 K CB 2.722 35.210 32.500 -0.019 0.000 1.452 10 K HN 0.689 nan 8.250 nan 0.000 0.439 11 G N -0.127 108.655 108.800 -0.029 0.000 2.548 11 G HA2 0.111 4.071 3.960 -0.000 0.000 0.301 11 G HA3 0.111 4.071 3.960 -0.000 0.000 0.301 11 G C -0.485 174.398 174.900 -0.027 0.000 1.349 11 G CA -0.437 44.643 45.100 -0.033 0.000 0.792 11 G HN 0.499 nan 8.290 nan 0.000 0.481 12 D N -0.463 119.921 120.400 -0.027 0.000 2.178 12 D HA 0.030 4.670 4.640 -0.000 0.000 0.201 12 D C 1.597 177.886 176.300 -0.018 0.000 0.980 12 D CA 1.668 55.656 54.000 -0.020 0.000 0.842 12 D CB 0.119 40.908 40.800 -0.018 0.000 0.948 12 D HN 0.473 nan 8.370 nan 0.000 0.472 13 G N 0.178 108.965 108.800 -0.021 0.000 2.857 13 G HA2 0.292 4.252 3.960 -0.000 0.000 0.217 13 G HA3 0.292 4.252 3.960 -0.000 0.000 0.217 13 G C -1.761 173.126 174.900 -0.021 0.000 1.357 13 G CA -0.461 44.628 45.100 -0.018 0.000 1.033 13 G HN -0.084 nan 8.290 nan 0.000 0.571 14 P HA 0.057 nan 4.420 nan 0.000 0.229 14 P C 0.474 177.754 177.300 -0.032 0.000 1.160 14 P CA 0.130 63.216 63.100 -0.023 0.000 0.777 14 P CB 0.065 31.754 31.700 -0.018 0.000 0.814 15 V N 2.704 122.593 119.914 -0.042 0.000 2.529 15 V HA 0.063 4.183 4.120 -0.000 0.000 0.292 15 V C 0.609 176.675 176.094 -0.048 0.000 1.028 15 V CA 0.540 62.804 62.300 -0.058 0.000 1.074 15 V CB -0.542 31.233 31.823 -0.079 0.000 0.958 15 V HN 0.346 nan 8.190 nan 0.000 0.481 16 Q N 3.853 123.624 119.800 -0.048 0.000 2.522 16 Q HA 0.851 5.191 4.340 -0.000 0.000 0.285 16 Q C -0.544 175.431 176.000 -0.041 0.000 0.982 16 Q CA -0.762 55.018 55.803 -0.038 0.000 0.805 16 Q CB 2.568 31.288 28.738 -0.030 0.000 1.457 16 Q HN 0.858 nan 8.270 nan 0.000 0.394 17 G N 0.310 109.089 108.800 -0.034 0.000 2.349 17 G HA2 0.496 4.456 3.960 -0.000 0.000 0.294 17 G HA3 0.496 4.456 3.960 -0.000 0.000 0.294 17 G C -1.903 172.975 174.900 -0.036 0.000 1.380 17 G CA -0.833 44.243 45.100 -0.040 0.000 0.811 17 G HN 0.553 nan 8.290 nan 0.000 0.519 18 I N 0.816 121.353 120.570 -0.055 0.000 2.466 18 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 18 I C -0.859 175.183 176.117 -0.125 0.000 1.026 18 I CA -0.878 60.379 61.300 -0.073 0.000 1.078 18 I CB 1.907 39.858 38.000 -0.083 0.000 1.249 18 I HN 0.187 nan 8.210 nan 0.000 0.429 19 I N 5.436 125.930 120.570 -0.128 0.000 2.436 19 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 19 I C -0.465 175.423 176.117 -0.381 0.000 1.010 19 I CA -0.653 60.499 61.300 -0.246 0.000 1.098 19 I CB 1.737 39.668 38.000 -0.115 0.000 1.266 19 I HN 0.554 nan 8.210 nan 0.000 0.434 20 N N 5.233 123.490 118.700 -0.738 0.000 2.466 20 N HA 0.666 5.405 4.740 -0.000 0.000 0.294 20 N C -1.244 173.793 175.510 -0.789 0.000 1.129 20 N CA -0.279 52.269 53.050 -0.837 0.000 0.931 20 N CB 1.498 38.978 38.487 -1.678 0.000 1.193 20 N HN 0.229 nan 8.380 nan 0.000 0.500 21 F N 0.100 119.912 119.950 -0.230 0.000 2.546 21 F HA 0.459 4.986 4.527 -0.000 0.000 0.320 21 F C 0.024 175.915 175.800 0.152 0.000 1.076 21 F CA -0.712 57.301 58.000 0.021 0.000 0.928 21 F CB 1.986 40.997 39.000 0.018 0.000 1.189 21 F HN 0.345 nan 8.300 nan 0.000 0.465 22 E N 2.209 122.671 120.200 0.436 0.000 2.334 22 E HA 0.158 4.508 4.350 -0.000 0.000 0.280 22 E C -1.738 175.003 176.600 0.236 0.000 0.899 22 E CA -0.552 56.054 56.400 0.343 0.000 0.813 22 E CB 1.366 31.318 29.700 0.421 0.000 1.318 22 E HN 0.715 nan 8.360 nan 0.000 0.399 23 Q N 4.989 124.895 119.800 0.176 0.000 2.394 23 Q HA 0.264 4.604 4.340 -0.000 0.000 0.259 23 Q C 0.286 176.341 176.000 0.093 0.000 1.021 23 Q CA -0.394 55.485 55.803 0.127 0.000 0.805 23 Q CB 0.985 29.790 28.738 0.111 0.000 1.226 23 Q HN 0.522 nan 8.270 nan 0.000 0.476 24 K N 2.174 122.619 120.400 0.076 0.000 2.097 24 K HA -0.042 4.278 4.320 -0.000 0.000 0.205 24 K C -0.254 176.372 176.600 0.044 0.000 1.050 24 K CA 1.115 57.434 56.287 0.054 0.000 0.938 24 K CB 0.352 32.876 32.500 0.039 0.000 0.718 24 K HN 0.599 nan 8.250 nan 0.000 0.442 25 E N -0.548 119.677 120.200 0.043 0.000 2.292 25 E HA 0.076 4.426 4.350 -0.000 0.000 0.272 25 E C 0.273 176.893 176.600 0.033 0.000 0.881 25 E CA -0.239 56.181 56.400 0.033 0.000 0.754 25 E CB 2.000 31.715 29.700 0.025 0.000 1.201 25 E HN -0.004 nan 8.360 nan 0.000 0.425 26 S N 2.182 117.897 115.700 0.025 0.000 2.392 26 S HA -0.262 4.208 4.470 -0.000 0.000 0.232 26 S C 1.305 175.915 174.600 0.016 0.000 1.041 26 S CA 1.805 60.018 58.200 0.021 0.000 1.026 26 S CB -0.357 62.850 63.200 0.013 0.000 0.845 26 S HN 0.694 nan 8.310 nan 0.000 0.465 27 N N 2.317 121.024 118.700 0.013 0.000 2.336 27 N HA 0.197 4.937 4.740 -0.000 0.000 0.189 27 N C 0.561 176.082 175.510 0.018 0.000 1.113 27 N CA 0.529 53.583 53.050 0.007 0.000 0.858 27 N CB -0.300 38.188 38.487 0.001 0.000 0.970 27 N HN 0.497 nan 8.380 nan 0.000 0.471 28 G N 0.840 109.658 108.800 0.030 0.000 2.705 28 G HA2 0.558 4.518 3.960 -0.000 0.000 0.299 28 G HA3 0.558 4.518 3.960 -0.000 0.000 0.299 28 G C -2.812 172.122 174.900 0.056 0.000 1.315 28 G CA -1.318 43.805 45.100 0.038 0.000 1.045 28 G HN 0.077 nan 8.290 nan 0.000 0.517 29 P HA 0.382 nan 4.420 nan 0.000 0.279 29 P C -0.812 176.548 177.300 0.100 0.000 1.252 29 P CA -0.410 62.737 63.100 0.078 0.000 0.811 29 P CB 1.805 33.544 31.700 0.065 0.000 1.035 30 V N 2.569 122.561 119.914 0.131 0.000 2.347 30 V HA 0.236 4.356 4.120 -0.000 0.000 0.280 30 V C 0.681 176.888 176.094 0.187 0.000 1.021 30 V CA -0.615 61.793 62.300 0.180 0.000 0.847 30 V CB 0.874 32.835 31.823 0.230 0.000 0.990 30 V HN 0.436 nan 8.190 nan 0.000 0.444 31 K N 3.549 124.065 120.400 0.194 0.000 2.322 31 K HA 0.539 4.859 4.320 -0.000 0.000 0.283 31 K C -0.868 175.900 176.600 0.280 0.000 1.042 31 K CA -0.311 56.097 56.287 0.201 0.000 0.958 31 K CB 1.591 34.177 32.500 0.144 0.000 0.984 31 K HN 0.460 nan 8.250 nan 0.000 0.473 32 V N 4.342 124.376 119.914 0.201 0.000 2.444 32 V HA 0.485 4.605 4.120 -0.000 0.000 0.294 32 V C -0.851 175.348 176.094 0.175 0.000 1.022 32 V CA -0.832 61.478 62.300 0.017 0.000 0.850 32 V CB 0.414 32.183 31.823 -0.089 0.000 0.992 32 V HN 0.932 nan 8.190 nan 0.000 0.426 33 W N 3.800 124.989 121.300 -0.184 0.000 3.118 33 W HA 0.937 5.597 4.660 -0.000 0.000 0.328 33 W C -0.166 176.285 176.519 -0.113 0.000 1.239 33 W CA -0.067 57.209 57.345 -0.115 0.000 1.176 33 W CB 1.461 30.878 29.460 -0.071 0.000 1.433 33 W HN 0.983 nan 8.180 nan 0.000 0.562 34 G N 0.394 109.145 108.800 -0.082 0.000 2.344 34 G HA2 0.421 4.381 3.960 -0.000 0.000 0.282 34 G HA3 0.421 4.381 3.960 -0.000 0.000 0.282 34 G C -1.688 173.172 174.900 -0.066 0.000 1.281 34 G CA -0.314 44.674 45.100 -0.188 0.000 0.877 34 G HN 1.049 nan 8.290 nan 0.000 0.494 35 S N -0.417 115.233 115.700 -0.084 0.000 2.736 35 S HA 0.682 5.152 4.470 -0.000 0.000 0.285 35 S C -0.627 173.927 174.600 -0.077 0.000 1.163 35 S CA -0.626 57.536 58.200 -0.063 0.000 1.025 35 S CB 0.341 63.523 63.200 -0.031 0.000 1.030 35 S HN 0.617 nan 8.310 nan 0.000 0.486 36 I N 4.950 125.463 120.570 -0.096 0.000 2.460 36 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 36 I C -0.048 176.019 176.117 -0.083 0.000 0.989 36 I CA -0.759 60.485 61.300 -0.094 0.000 1.173 36 I CB 1.847 39.769 38.000 -0.131 0.000 1.338 36 I HN 0.612 nan 8.210 nan 0.000 0.456 37 K N 2.300 122.657 120.400 -0.071 0.000 2.466 37 K HA 0.790 5.110 4.320 -0.000 0.000 0.260 37 K C 0.289 176.852 176.600 -0.062 0.000 1.011 37 K CA -0.612 55.640 56.287 -0.059 0.000 0.871 37 K CB 1.846 34.322 32.500 -0.040 0.000 1.404 37 K HN 0.708 nan 8.250 nan 0.000 0.450 38 G N 0.165 108.936 108.800 -0.048 0.000 2.136 38 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 38 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 38 G C -0.400 174.466 174.900 -0.057 0.000 0.989 38 G CA 0.236 45.310 45.100 -0.043 0.000 0.682 38 G HN 0.343 nan 8.290 nan 0.000 0.522 39 L N 1.386 122.563 121.223 -0.075 0.000 2.334 39 L HA 0.562 4.902 4.340 -0.000 0.000 0.277 39 L C 1.506 178.393 176.870 0.027 0.000 1.075 39 L CA -0.147 54.621 54.840 -0.120 0.000 0.804 39 L CB 1.411 43.327 42.059 -0.238 0.000 1.174 39 L HN 0.350 nan 8.230 nan 0.000 0.438 40 T N 0.198 114.832 114.554 0.134 0.000 2.916 40 T HA 0.035 4.385 4.350 -0.000 0.000 0.303 40 T C 0.163 175.008 174.700 0.240 0.000 1.025 40 T CA -0.576 61.636 62.100 0.188 0.000 1.142 40 T CB 0.628 69.611 68.868 0.191 0.000 0.947 40 T HN 0.668 nan 8.240 nan 0.000 0.544 41 E N 2.310 122.576 120.200 0.110 0.000 2.465 41 E HA 0.408 4.758 4.350 -0.000 0.000 0.260 41 E C 0.788 177.411 176.600 0.038 0.000 0.980 41 E CA 0.771 57.215 56.400 0.073 0.000 0.927 41 E CB -0.484 29.237 29.700 0.035 0.000 0.934 41 E HN 1.160 nan 8.360 nan 0.000 0.459 42 G N 2.582 111.398 108.800 0.027 0.000 2.342 42 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.220 42 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.220 42 G C -1.076 173.772 174.900 -0.086 0.000 1.243 42 G CA -0.546 44.529 45.100 -0.043 0.000 1.083 42 G HN 0.549 nan 8.290 nan 0.000 0.500 43 L N 1.505 122.635 121.223 -0.156 0.000 2.417 43 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 43 L C 0.442 177.106 176.870 -0.344 0.000 1.158 43 L CA -0.192 54.567 54.840 -0.135 0.000 0.819 43 L CB 0.914 42.931 42.059 -0.071 0.000 1.112 43 L HN 0.593 nan 8.230 nan 0.000 0.458 44 H N 1.124 120.207 119.070 0.021 0.000 2.865 44 H HA 0.302 4.858 4.556 -0.000 0.000 0.362 44 H C -0.115 175.254 175.328 0.068 0.000 1.114 44 H CA -0.701 55.381 56.048 0.055 0.000 1.208 44 H CB 1.868 31.652 29.762 0.038 0.000 1.727 44 H HN 0.730 nan 8.280 nan 0.000 0.534 45 G N 1.134 110.070 108.800 0.226 0.000 2.554 45 G HA2 0.234 4.194 3.960 -0.000 0.000 0.238 45 G HA3 0.234 4.194 3.960 -0.000 0.000 0.238 45 G C -1.032 173.876 174.900 0.014 0.000 1.259 45 G CA 0.155 45.301 45.100 0.076 0.000 0.843 45 G HN 0.367 nan 8.290 nan 0.000 0.582 46 F N 2.058 121.574 119.950 -0.722 0.000 3.164 46 F HA 0.406 4.933 4.527 -0.000 0.000 0.375 46 F C -0.794 174.682 175.800 -0.541 0.000 1.257 46 F CA -0.996 56.753 58.000 -0.418 0.000 1.171 46 F CB 0.736 39.643 39.000 -0.155 0.000 1.588 46 F HN 0.624 nan 8.300 nan 0.000 0.604 47 H N 2.515 121.514 119.070 -0.118 0.000 2.895 47 H HA 0.696 5.252 4.556 -0.000 0.000 0.373 47 H C -1.163 174.087 175.328 -0.130 0.000 1.174 47 H CA -1.349 54.576 56.048 -0.205 0.000 1.144 47 H CB 2.195 31.707 29.762 -0.416 0.000 1.793 47 H HN 0.166 nan 8.280 nan 0.000 0.551 48 V N 3.167 123.086 119.914 0.008 0.000 2.406 48 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 48 V C 0.195 176.327 176.094 0.063 0.000 1.043 48 V CA -0.307 62.019 62.300 0.043 0.000 0.915 48 V CB 0.034 31.875 31.823 0.030 0.000 0.988 48 V HN 0.740 nan 8.190 nan 0.000 0.466 49 H N 2.701 121.741 119.070 -0.049 0.000 2.495 49 H HA 0.226 4.782 4.556 -0.000 0.000 0.350 49 H C 0.867 176.111 175.328 -0.140 0.000 1.202 49 H CA -0.418 55.602 56.048 -0.046 0.000 1.322 49 H CB 2.115 31.870 29.762 -0.010 0.000 1.544 49 H HN 0.723 nan 8.280 nan 0.000 0.565 50 E N 1.382 121.509 120.200 -0.122 0.000 2.031 50 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 50 E C -0.408 175.896 176.600 -0.493 0.000 0.994 50 E CA 1.088 57.227 56.400 -0.435 0.000 0.800 50 E CB 0.215 29.401 29.700 -0.856 0.000 0.752 50 E HN 0.240 nan 8.360 nan 0.000 0.447 51 F N -0.584 119.368 119.950 0.004 0.000 2.421 51 F HA 0.399 4.926 4.527 -0.000 0.000 0.337 51 F C 1.078 176.850 175.800 -0.046 0.000 1.105 51 F CA -0.733 57.250 58.000 -0.029 0.000 1.049 51 F CB 1.620 40.619 39.000 -0.002 0.000 1.139 51 F HN -0.088 nan 8.300 nan 0.000 0.479 52 G N 1.145 110.022 108.800 0.129 0.000 3.452 52 G HA2 0.010 3.970 3.960 -0.000 0.000 0.258 52 G HA3 0.010 3.970 3.960 -0.000 0.000 0.258 52 G C -0.504 174.422 174.900 0.044 0.000 1.305 52 G CA -0.120 45.005 45.100 0.042 0.000 1.514 52 G HN 0.507 nan 8.290 nan 0.000 0.593 53 D N 0.062 120.509 120.400 0.077 0.000 2.280 53 D HA 0.185 4.825 4.640 -0.000 0.000 0.236 53 D C 0.152 176.462 176.300 0.016 0.000 1.082 53 D CA -0.561 53.455 54.000 0.028 0.000 0.834 53 D CB 1.244 42.047 40.800 0.005 0.000 1.100 53 D HN 0.036 nan 8.370 nan 0.000 0.486 54 N N 1.645 120.342 118.700 -0.004 0.000 2.200 54 N HA 0.065 4.805 4.740 -0.000 0.000 0.224 54 N C 1.133 176.634 175.510 -0.015 0.000 1.179 54 N CA -0.054 52.989 53.050 -0.011 0.000 0.877 54 N CB 0.621 39.099 38.487 -0.015 0.000 1.072 54 N HN 0.250 nan 8.380 nan 0.000 0.519 55 T N -0.041 114.503 114.554 -0.018 0.000 2.536 55 T HA -0.215 4.135 4.350 -0.000 0.000 0.263 55 T C 1.117 175.806 174.700 -0.017 0.000 1.115 55 T CA 1.828 63.916 62.100 -0.021 0.000 1.180 55 T CB -0.293 68.558 68.868 -0.029 0.000 0.864 55 T HN 0.346 nan 8.240 nan 0.000 0.419 56 A N 0.895 123.706 122.820 -0.015 0.000 3.181 56 A HA 0.624 4.944 4.320 -0.000 0.000 0.293 56 A C 1.104 178.681 177.584 -0.012 0.000 1.346 56 A CA 0.367 52.397 52.037 -0.012 0.000 1.018 56 A CB -1.030 17.965 19.000 -0.009 0.000 1.093 56 A HN 0.919 nan 8.150 nan 0.000 0.629 57 G N -0.930 107.860 108.800 -0.016 0.000 2.512 57 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.240 57 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.240 57 G C 0.959 175.842 174.900 -0.028 0.000 1.246 57 G CA -0.128 44.959 45.100 -0.022 0.000 0.919 57 G HN 0.742 nan 8.290 nan 0.000 0.577 58 c N 0.576 119.149 118.600 -0.044 0.000 2.448 58 c HA 0.149 4.719 4.570 -0.000 0.000 0.280 58 c C 3.146 177.200 174.090 -0.060 0.000 1.398 58 c CA 1.949 58.235 56.329 -0.072 0.000 1.774 58 c CB -1.503 40.941 42.510 -0.109 0.000 1.888 58 c HN 0.846 nan 8.230 nan 0.000 0.519 59 T N 1.027 115.565 114.554 -0.026 0.000 2.833 59 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 59 T C 1.864 176.588 174.700 0.041 0.000 1.054 59 T CA 1.808 63.913 62.100 0.008 0.000 1.135 59 T CB -0.278 68.598 68.868 0.014 0.000 0.869 59 T HN 0.606 nan 8.240 nan 0.000 0.466 60 S N 1.653 117.371 115.700 0.031 0.000 2.447 60 S HA 0.052 4.522 4.470 -0.000 0.000 0.233 60 S C 2.503 177.181 174.600 0.130 0.000 1.006 60 S CA 0.634 58.865 58.200 0.052 0.000 0.957 60 S CB -0.444 62.765 63.200 0.014 0.000 0.773 60 S HN 0.622 nan 8.310 nan 0.000 0.507 61 A N 1.322 124.210 122.820 0.112 0.000 2.131 61 A HA 0.357 4.677 4.320 -0.000 0.000 0.220 61 A C 1.538 179.310 177.584 0.313 0.000 1.158 61 A CA 1.123 53.262 52.037 0.170 0.000 0.665 61 A CB -1.225 17.775 19.000 -0.001 0.000 0.795 61 A HN 0.900 nan 8.150 nan 0.000 0.460 62 G N -1.181 107.813 108.800 0.324 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 -2.416 172.675 174.900 0.319 0.000 1.312 62 G CA -0.131 45.176 45.100 0.344 0.000 0.896 62 G HN 0.558 nan 8.290 nan 0.000 0.574 63 P HA 0.272 nan 4.420 nan 0.000 0.293 63 P C -0.138 177.108 177.300 -0.090 0.000 1.304 63 P CA -0.546 62.606 63.100 0.086 0.000 0.767 63 P CB 0.318 31.998 31.700 -0.033 0.000 1.247 64 H N -0.776 118.015 119.070 -0.465 0.000 3.034 64 H HA -0.027 4.529 4.556 -0.000 0.000 0.324 64 H C 0.015 175.146 175.328 -0.327 0.000 1.015 64 H CA -0.323 55.412 56.048 -0.521 0.000 1.429 64 H CB -0.053 29.474 29.762 -0.391 0.000 1.429 64 H HN 0.279 nan 8.280 nan 0.000 0.585 65 F N 4.187 123.982 119.950 -0.259 0.000 2.557 65 F HA -0.033 4.494 4.527 -0.000 0.000 0.384 65 F C 0.254 175.927 175.800 -0.211 0.000 1.057 65 F CA -0.388 57.475 58.000 -0.228 0.000 1.169 65 F CB -0.095 38.804 39.000 -0.169 0.000 1.070 65 F HN 0.473 nan 8.300 nan 0.000 0.554 66 N N 8.072 126.460 118.700 -0.520 0.000 2.697 66 N HA 0.292 5.032 4.740 -0.000 0.000 0.253 66 N C -2.230 173.023 175.510 -0.429 0.000 1.604 66 N CA -1.401 51.346 53.050 -0.504 0.000 0.772 66 N CB 0.624 38.814 38.487 -0.495 0.000 1.267 66 N HN 0.275 nan 8.380 nan 0.000 0.510 67 P HA 0.040 nan 4.420 nan 0.000 0.227 67 P C 0.838 178.027 177.300 -0.184 0.000 1.161 67 P CA 0.515 63.422 63.100 -0.322 0.000 0.788 67 P CB 0.634 32.121 31.700 -0.354 0.000 0.822 68 L N -0.546 120.554 121.223 -0.205 0.000 2.611 68 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 68 L C 0.294 177.121 176.870 -0.073 0.000 1.137 68 L CA -0.028 54.750 54.840 -0.103 0.000 0.901 68 L CB -0.749 41.255 42.059 -0.092 0.000 1.098 68 L HN -0.124 nan 8.230 nan 0.000 0.456 69 S N 0.532 116.180 115.700 -0.086 0.000 3.682 69 S HA -0.140 4.330 4.470 -0.000 0.000 0.354 69 S C 0.445 175.037 174.600 -0.013 0.000 1.034 69 S CA 0.579 58.748 58.200 -0.050 0.000 1.084 69 S CB -1.232 61.947 63.200 -0.035 0.000 0.903 69 S HN 0.447 nan 8.310 nan 0.000 0.470 70 R N 0.877 121.388 120.500 0.019 0.000 2.719 70 R HA 0.568 4.908 4.340 -0.000 0.000 0.233 70 R C 0.511 176.877 176.300 0.110 0.000 1.257 70 R CA -0.816 55.307 56.100 0.038 0.000 1.109 70 R CB 0.373 30.674 30.300 0.003 0.000 1.447 70 R HN 0.135 nan 8.270 nan 0.000 0.537 71 K N 0.923 121.324 120.400 0.001 0.000 2.087 71 K HA 0.175 4.495 4.320 -0.000 0.000 0.255 71 K C 0.055 176.417 176.600 -0.397 0.000 0.988 71 K CA -0.660 55.590 56.287 -0.063 0.000 0.915 71 K CB 0.648 33.109 32.500 -0.065 0.000 1.043 71 K HN 0.489 nan 8.250 nan 0.000 0.457 72 H N -0.640 118.047 119.070 -0.638 0.000 2.852 72 H HA 0.323 4.879 4.556 -0.000 0.000 0.362 72 H C 0.173 175.257 175.328 -0.408 0.000 1.122 72 H CA 1.385 56.915 56.048 -0.863 0.000 1.419 72 H CB 0.596 30.056 29.762 -0.503 0.000 1.401 72 H HN 0.745 nan 8.280 nan 0.000 0.609 73 G N 1.090 109.280 108.800 -1.018 0.000 2.548 73 G HA2 0.455 4.415 3.960 -0.000 0.000 0.301 73 G HA3 0.455 4.415 3.960 -0.000 0.000 0.301 73 G C -0.548 174.038 174.900 -0.524 0.000 1.349 73 G CA -0.468 44.281 45.100 -0.585 0.000 0.792 73 G HN 0.866 nan 8.290 nan 0.000 0.481 74 G N -0.522 108.135 108.800 -0.237 0.000 2.507 74 G HA2 0.546 4.506 3.960 -0.000 0.000 0.271 74 G HA3 0.546 4.506 3.960 -0.000 0.000 0.271 74 G C -0.839 174.013 174.900 -0.080 0.000 1.189 74 G CA -0.750 44.283 45.100 -0.112 0.000 0.859 74 G HN 0.368 nan 8.290 nan 0.000 0.542 75 P HA -0.079 nan 4.420 nan 0.000 0.217 75 P C 1.302 178.600 177.300 -0.005 0.000 1.150 75 P CA 1.184 64.284 63.100 0.001 0.000 0.832 75 P CB 0.296 32.021 31.700 0.042 0.000 0.787 76 K N -0.561 119.836 120.400 -0.005 0.000 2.217 76 K HA -0.019 4.301 4.320 -0.000 0.000 0.202 76 K C 0.460 177.048 176.600 -0.020 0.000 1.051 76 K CA 0.449 56.733 56.287 -0.005 0.000 0.952 76 K CB -0.507 31.992 32.500 -0.002 0.000 0.736 76 K HN 0.205 nan 8.250 nan 0.000 0.453 77 D N 1.611 121.988 120.400 -0.039 0.000 2.472 77 D HA -0.077 4.563 4.640 -0.000 0.000 0.237 77 D C 1.018 177.287 176.300 -0.051 0.000 1.141 77 D CA 0.415 54.383 54.000 -0.053 0.000 0.875 77 D CB 1.155 41.904 40.800 -0.086 0.000 1.192 77 D HN 0.216 nan 8.370 nan 0.000 0.450 78 E N 1.610 121.785 120.200 -0.041 0.000 2.046 78 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 78 E C 0.218 176.788 176.600 -0.051 0.000 0.982 78 E CA 0.482 56.861 56.400 -0.034 0.000 0.800 78 E CB 0.184 29.870 29.700 -0.023 0.000 0.756 78 E HN 0.275 nan 8.360 nan 0.000 0.449 79 E N 1.398 121.561 120.200 -0.063 0.000 1.795 79 E HA 0.015 4.365 4.350 -0.000 0.000 0.261 79 E C -0.881 175.636 176.600 -0.137 0.000 1.238 79 E CA 0.011 56.361 56.400 -0.083 0.000 1.001 79 E CB -0.109 29.547 29.700 -0.073 0.000 1.065 79 E HN 0.249 nan 8.360 nan 0.000 0.418 80 R N 1.789 122.202 120.500 -0.144 0.000 2.799 80 R HA 0.472 4.812 4.340 -0.000 0.000 0.270 80 R C -0.759 175.452 176.300 -0.149 0.000 1.010 80 R CA -0.968 55.000 56.100 -0.220 0.000 0.916 80 R CB 0.748 30.947 30.300 -0.168 0.000 1.228 80 R HN 0.313 nan 8.270 nan 0.000 0.469 81 H N -0.171 118.832 119.070 -0.111 0.000 2.629 81 H HA 0.075 4.631 4.556 -0.000 0.000 0.357 81 H C 1.121 176.359 175.328 -0.151 0.000 1.121 81 H CA -0.665 55.314 56.048 -0.115 0.000 1.406 81 H CB 1.660 31.414 29.762 -0.013 0.000 1.456 81 H HN 0.280 nan 8.280 nan 0.000 0.579 82 V N 2.733 122.557 119.914 -0.151 0.000 2.324 82 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 82 V C 2.264 178.329 176.094 -0.047 0.000 1.060 82 V CA 2.368 64.520 62.300 -0.246 0.000 1.042 82 V CB -0.671 30.790 31.823 -0.603 0.000 0.650 82 V HN 1.074 nan 8.190 nan 0.000 0.450 83 G N -0.911 107.906 108.800 0.029 0.000 2.920 83 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.208 83 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.208 83 G C 0.182 175.149 174.900 0.111 0.000 1.159 83 G CA -0.100 45.073 45.100 0.121 0.000 0.784 83 G HN 0.445 nan 8.290 nan 0.000 0.535 84 D N 0.880 121.365 120.400 0.143 0.000 2.416 84 D HA 0.169 4.809 4.640 -0.000 0.000 0.240 84 D C 1.161 177.549 176.300 0.147 0.000 1.250 84 D CA 0.004 54.127 54.000 0.205 0.000 0.967 84 D CB 1.128 41.962 40.800 0.056 0.000 1.059 84 D HN 0.115 nan 8.370 nan 0.000 0.512 85 L N 1.360 122.674 121.223 0.152 0.000 2.611 85 L HA 0.184 4.524 4.340 -0.000 0.000 0.229 85 L C 1.608 178.570 176.870 0.154 0.000 1.137 85 L CA -0.082 54.825 54.840 0.112 0.000 0.901 85 L CB -0.283 41.800 42.059 0.040 0.000 1.098 85 L HN 0.556 nan 8.230 nan 0.000 0.456 86 G N 0.763 109.664 108.800 0.169 0.000 2.514 86 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.265 86 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.265 86 G C -0.127 174.847 174.900 0.125 0.000 1.150 86 G CA -0.309 44.882 45.100 0.152 0.000 0.959 86 G HN 0.290 nan 8.290 nan 0.000 0.556 87 N N 0.025 118.793 118.700 0.113 0.000 2.362 87 N HA 0.665 5.405 4.740 -0.000 0.000 0.299 87 N C -0.211 175.321 175.510 0.036 0.000 1.170 87 N CA 0.329 53.429 53.050 0.084 0.000 0.825 87 N CB 2.096 40.619 38.487 0.059 0.000 1.299 87 N HN 1.355 nan 8.380 nan 0.000 0.502 88 V N -1.824 118.075 119.914 -0.024 0.000 2.735 88 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 88 V C -0.087 175.990 176.094 -0.030 0.000 1.061 88 V CA -0.584 61.638 62.300 -0.129 0.000 0.913 88 V CB 1.580 33.164 31.823 -0.398 0.000 1.005 88 V HN 0.509 nan 8.190 nan 0.000 0.428 89 T N 3.812 118.346 114.554 -0.033 0.000 2.771 89 T HA 0.758 5.108 4.350 -0.000 0.000 0.281 89 T C 0.107 174.817 174.700 0.018 0.000 0.982 89 T CA 0.142 62.245 62.100 0.006 0.000 0.978 89 T CB 1.282 70.147 68.868 -0.005 0.000 0.930 89 T HN 1.347 nan 8.240 nan 0.000 0.447 90 A N 3.665 126.527 122.820 0.070 0.000 2.276 90 A HA 0.633 4.953 4.320 -0.000 0.000 0.316 90 A C 0.058 177.665 177.584 0.039 0.000 1.229 90 A CA -0.936 51.139 52.037 0.064 0.000 0.851 90 A CB 0.392 19.477 19.000 0.142 0.000 1.165 90 A HN 0.839 nan 8.150 nan 0.000 0.513 91 D N 2.478 122.888 120.400 0.018 0.000 2.348 91 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 91 D C 0.819 177.128 176.300 0.014 0.000 1.110 91 D CA -0.646 53.361 54.000 0.012 0.000 0.967 91 D CB 0.670 41.472 40.800 0.003 0.000 1.139 91 D HN 0.316 nan 8.370 nan 0.000 0.466 92 K N 1.619 122.026 120.400 0.011 0.000 2.091 92 K HA -0.298 4.022 4.320 -0.000 0.000 0.225 92 K C 0.906 177.513 176.600 0.011 0.000 1.028 92 K CA 2.550 58.843 56.287 0.011 0.000 0.965 92 K CB -1.537 30.967 32.500 0.006 0.000 0.786 92 K HN 0.706 nan 8.250 nan 0.000 0.459 93 D N -0.470 119.933 120.400 0.006 0.000 2.332 93 D HA 0.248 4.888 4.640 -0.000 0.000 0.244 93 D C 0.981 177.282 176.300 0.001 0.000 1.136 93 D CA 0.706 54.708 54.000 0.003 0.000 0.884 93 D CB 0.040 40.840 40.800 -0.000 0.000 0.906 93 D HN 0.550 nan 8.370 nan 0.000 0.520 94 G N -0.615 108.188 108.800 0.005 0.000 2.176 94 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 94 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 94 G C 0.283 175.174 174.900 -0.015 0.000 0.979 94 G CA 0.103 45.203 45.100 0.001 0.000 0.641 94 G HN 0.356 nan 8.290 nan 0.000 0.530 95 V N 0.837 120.743 119.914 -0.014 0.000 2.649 95 V HA 0.678 4.798 4.120 -0.000 0.000 0.292 95 V C 0.705 176.782 176.094 -0.028 0.000 1.055 95 V CA 0.297 62.582 62.300 -0.025 0.000 1.023 95 V CB 1.642 33.454 31.823 -0.018 0.000 0.992 95 V HN 1.311 nan 8.190 nan 0.000 0.480 96 A N 3.079 125.868 122.820 -0.052 0.000 2.363 96 A HA 0.497 4.817 4.320 -0.000 0.000 0.296 96 A C -0.518 177.020 177.584 -0.077 0.000 1.237 96 A CA -0.611 51.386 52.037 -0.066 0.000 0.773 96 A CB 0.363 19.302 19.000 -0.102 0.000 1.153 96 A HN 0.752 nan 8.150 nan 0.000 0.473 97 D N 2.839 123.209 120.400 -0.050 0.000 2.453 97 D HA 0.224 4.864 4.640 -0.000 0.000 0.223 97 D C 0.146 176.421 176.300 -0.041 0.000 1.183 97 D CA 0.401 54.382 54.000 -0.032 0.000 0.933 97 D CB 1.110 41.906 40.800 -0.007 0.000 1.038 97 D HN 0.246 nan 8.370 nan 0.000 0.513 98 V N 1.907 121.777 119.914 -0.073 0.000 2.572 98 V HA 0.134 4.254 4.120 -0.000 0.000 0.291 98 V C 0.854 176.960 176.094 0.020 0.000 1.039 98 V CA 0.222 62.464 62.300 -0.096 0.000 1.055 98 V CB 1.256 32.960 31.823 -0.199 0.000 0.969 98 V HN 0.441 nan 8.190 nan 0.000 0.482 99 S N 6.298 122.014 115.700 0.027 0.000 2.385 99 S HA 0.531 5.001 4.470 -0.000 0.000 0.191 99 S C -0.874 173.765 174.600 0.064 0.000 1.196 99 S CA -0.574 57.672 58.200 0.077 0.000 1.178 99 S CB -0.060 63.169 63.200 0.048 0.000 1.258 99 S HN 0.526 nan 8.310 nan 0.000 0.430 100 I N 2.455 123.081 120.570 0.094 0.000 2.707 100 I HA 0.563 4.733 4.170 -0.000 0.000 0.309 100 I C 0.015 176.194 176.117 0.102 0.000 1.001 100 I CA -0.788 60.571 61.300 0.099 0.000 1.129 100 I CB 2.095 40.182 38.000 0.146 0.000 1.308 100 I HN 0.547 nan 8.210 nan 0.000 0.466 101 E N 3.144 123.396 120.200 0.087 0.000 2.246 101 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 101 E C -1.883 174.771 176.600 0.089 0.000 0.880 101 E CA -0.513 55.939 56.400 0.088 0.000 0.762 101 E CB 2.156 31.891 29.700 0.059 0.000 1.180 101 E HN 0.576 nan 8.360 nan 0.000 0.416 102 D N 1.363 121.827 120.400 0.107 0.000 2.732 102 D HA 0.378 5.018 4.640 -0.000 0.000 0.229 102 D C -0.478 175.884 176.300 0.103 0.000 1.152 102 D CA -0.452 53.610 54.000 0.103 0.000 0.854 102 D CB 2.066 42.938 40.800 0.120 0.000 1.590 102 D HN 0.233 nan 8.370 nan 0.000 0.468 103 S N 0.507 116.260 115.700 0.089 0.000 2.526 103 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 103 S C 1.484 176.150 174.600 0.110 0.000 1.017 103 S CA -0.235 58.017 58.200 0.088 0.000 0.930 103 S CB 0.637 63.875 63.200 0.065 0.000 0.856 103 S HN 0.370 nan 8.310 nan 0.000 0.497 104 V N 3.066 123.047 119.914 0.111 0.000 2.379 104 V HA 0.122 4.242 4.120 -0.000 0.000 0.243 104 V C 1.223 177.437 176.094 0.199 0.000 1.035 104 V CA 0.693 63.076 62.300 0.137 0.000 1.035 104 V CB -0.572 31.279 31.823 0.047 0.000 0.673 104 V HN 0.583 nan 8.190 nan 0.000 0.457 105 I N -1.005 119.655 120.570 0.150 0.000 2.938 105 I HA 0.437 4.607 4.170 -0.000 0.000 0.285 105 I C 0.115 176.348 176.117 0.193 0.000 1.182 105 I CA 0.612 62.017 61.300 0.175 0.000 1.388 105 I CB 0.701 38.799 38.000 0.164 0.000 1.390 105 I HN 0.137 nan 8.210 nan 0.000 0.600 106 S N 3.025 118.835 115.700 0.183 0.000 2.570 106 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 106 S C -0.171 174.472 174.600 0.071 0.000 1.149 106 S CA -0.876 57.403 58.200 0.132 0.000 0.837 106 S CB 1.511 64.789 63.200 0.129 0.000 1.124 106 S HN 0.704 nan 8.310 nan 0.000 0.465 107 L N 2.743 123.993 121.223 0.046 0.000 2.685 107 L HA 0.352 4.692 4.340 -0.000 0.000 0.233 107 L C 0.010 176.884 176.870 0.007 0.000 1.173 107 L CA -0.041 54.798 54.840 -0.001 0.000 0.961 107 L CB -0.245 41.821 42.059 0.011 0.000 1.217 107 L HN 0.666 nan 8.230 nan 0.000 0.478 108 S N -1.776 113.940 115.700 0.026 0.000 2.548 108 S HA 0.747 5.217 4.470 -0.000 0.000 0.278 108 S C -0.223 174.395 174.600 0.030 0.000 1.150 108 S CA -0.203 58.009 58.200 0.021 0.000 0.907 108 S CB 2.102 65.311 63.200 0.016 0.000 1.108 108 S HN 0.386 nan 8.310 nan 0.000 0.459 109 G N 2.702 111.519 108.800 0.028 0.000 2.508 109 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 109 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 109 G C 0.161 175.104 174.900 0.071 0.000 1.287 109 G CA 0.715 45.832 45.100 0.028 0.000 0.916 109 G HN 0.971 nan 8.290 nan 0.000 0.574 110 D N -0.853 119.585 120.400 0.064 0.000 2.123 110 D HA -0.069 4.571 4.640 -0.000 0.000 0.196 110 D C 1.856 178.351 176.300 0.325 0.000 0.992 110 D CA 1.886 55.975 54.000 0.148 0.000 0.833 110 D CB -0.133 40.729 40.800 0.104 0.000 0.954 110 D HN 0.574 nan 8.370 nan 0.000 0.455 111 H N -1.181 117.959 119.070 0.117 0.000 2.536 111 H HA 0.156 4.712 4.556 -0.000 0.000 0.276 111 H C 0.240 175.712 175.328 0.240 0.000 1.019 111 H CA -0.885 55.276 56.048 0.188 0.000 1.159 111 H CB 0.045 29.867 29.762 0.100 0.000 1.373 111 H HN 0.143 nan 8.280 nan 0.000 0.584 112 C N 2.696 122.144 119.300 0.247 0.000 2.601 112 C HA -0.018 4.442 4.460 -0.000 0.000 0.405 112 C C 2.146 177.105 174.990 -0.051 0.000 1.441 112 C CA -0.251 58.814 59.018 0.080 0.000 1.555 112 C CB -1.734 26.022 27.740 0.026 0.000 2.450 112 C HN 0.641 nan 8.230 nan 0.000 0.614 113 I N 4.625 125.130 120.570 -0.107 0.000 3.419 113 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 113 I C 0.747 176.677 176.117 -0.312 0.000 1.268 113 I CA 0.185 61.318 61.300 -0.280 0.000 1.414 113 I CB -0.304 37.567 38.000 -0.214 0.000 1.074 113 I HN 0.480 nan 8.210 nan 0.000 0.457 114 I N 3.425 123.853 120.570 -0.236 0.000 2.618 114 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 114 I C 1.451 177.464 176.117 -0.173 0.000 1.146 114 I CA 1.243 62.419 61.300 -0.207 0.000 1.425 114 I CB 0.517 38.432 38.000 -0.142 0.000 1.383 114 I HN 0.550 nan 8.210 nan 0.000 0.562 115 G N 5.026 113.734 108.800 -0.154 0.000 2.176 115 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 115 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 115 G C 0.295 175.121 174.900 -0.122 0.000 0.979 115 G CA -0.368 44.666 45.100 -0.112 0.000 0.641 115 G HN 0.598 nan 8.290 nan 0.000 0.530 116 R N -0.378 120.012 120.500 -0.185 0.000 2.856 116 R HA 0.670 5.010 4.340 -0.000 0.000 0.258 116 R C -0.516 175.707 176.300 -0.129 0.000 1.066 116 R CA -0.480 55.506 56.100 -0.190 0.000 1.045 116 R CB 0.921 30.997 30.300 -0.372 0.000 1.178 116 R HN 0.103 nan 8.270 nan 0.000 0.499 117 T N 1.951 116.461 114.554 -0.074 0.000 2.767 117 T HA 0.249 4.599 4.350 -0.000 0.000 0.288 117 T C -0.497 174.198 174.700 -0.009 0.000 0.963 117 T CA -0.505 61.575 62.100 -0.033 0.000 1.019 117 T CB 0.756 69.615 68.868 -0.015 0.000 0.923 117 T HN 0.138 nan 8.240 nan 0.000 0.468 118 L N 5.013 126.233 121.223 -0.006 0.000 2.375 118 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 118 L C -0.921 175.956 176.870 0.012 0.000 1.107 118 L CA -0.129 54.717 54.840 0.009 0.000 0.806 118 L CB 1.069 43.166 42.059 0.064 0.000 1.146 118 L HN 0.433 nan 8.230 nan 0.000 0.447 119 V N 5.362 125.299 119.914 0.038 0.000 2.655 119 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 119 V C -0.686 175.551 176.094 0.238 0.000 1.082 119 V CA -0.687 61.651 62.300 0.063 0.000 0.899 119 V CB 1.904 33.685 31.823 -0.070 0.000 1.014 119 V HN 0.589 nan 8.190 nan 0.000 0.429 120 V N 5.188 125.225 119.914 0.205 0.000 2.617 120 V HA 0.618 4.738 4.120 -0.000 0.000 0.298 120 V C -0.403 175.783 176.094 0.153 0.000 1.048 120 V CA -0.106 62.362 62.300 0.281 0.000 0.964 120 V CB 1.628 33.545 31.823 0.157 0.000 1.004 120 V HN 0.890 nan 8.190 nan 0.000 0.466 121 H N 3.021 122.190 119.070 0.165 0.000 2.710 121 H HA 0.315 4.871 4.556 -0.000 0.000 0.361 121 H C 0.469 175.955 175.328 0.263 0.000 1.175 121 H CA -0.143 56.025 56.048 0.201 0.000 1.206 121 H CB 2.320 32.239 29.762 0.261 0.000 1.750 121 H HN 0.858 nan 8.280 nan 0.000 0.553 122 E N 1.678 122.061 120.200 0.306 0.000 2.007 122 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 122 E C -0.215 176.562 176.600 0.295 0.000 0.999 122 E CA 1.211 57.768 56.400 0.263 0.000 0.811 122 E CB 0.311 30.109 29.700 0.164 0.000 0.762 122 E HN 0.432 nan 8.360 nan 0.000 0.450 123 K N -0.299 120.230 120.400 0.215 0.000 2.419 123 K HA 0.531 4.851 4.320 -0.000 0.000 0.246 123 K C -0.520 176.119 176.600 0.065 0.000 1.037 123 K CA -0.473 55.865 56.287 0.084 0.000 0.982 123 K CB 1.166 33.713 32.500 0.079 0.000 1.283 123 K HN 0.127 nan 8.250 nan 0.000 0.500 124 A N 1.021 123.838 122.820 -0.006 0.000 2.340 124 A HA 0.091 4.411 4.320 -0.000 0.000 0.268 124 A C -0.582 177.051 177.584 0.082 0.000 1.100 124 A CA -0.300 51.747 52.037 0.017 0.000 0.803 124 A CB 0.314 19.299 19.000 -0.025 0.000 1.043 124 A HN 0.670 nan 8.150 nan 0.000 0.488 125 D N 1.098 121.574 120.400 0.126 0.000 2.343 125 D HA 0.150 4.790 4.640 -0.000 0.000 0.255 125 D C 0.406 176.793 176.300 0.146 0.000 1.187 125 D CA -0.072 54.043 54.000 0.192 0.000 0.875 125 D CB 0.916 41.921 40.800 0.341 0.000 1.136 125 D HN 0.516 nan 8.370 nan 0.000 0.469 126 D N 4.003 124.478 120.400 0.125 0.000 2.352 126 D HA -0.082 4.557 4.640 -0.000 0.000 0.232 126 D C 1.076 177.429 176.300 0.088 0.000 1.055 126 D CA -0.096 53.955 54.000 0.084 0.000 0.891 126 D CB -0.566 40.267 40.800 0.056 0.000 0.897 126 D HN 0.564 nan 8.370 nan 0.000 0.529 127 L N -1.234 120.068 121.223 0.133 0.000 3.839 127 L HA -0.269 4.071 4.340 -0.000 0.000 0.416 127 L C 1.459 178.331 176.870 0.004 0.000 1.195 127 L CA 0.275 55.145 54.840 0.051 0.000 0.946 127 L CB -2.193 39.877 42.059 0.018 0.000 1.891 127 L HN 0.460 nan 8.230 nan 0.000 0.963 128 G N -0.681 108.178 108.800 0.097 0.000 2.205 128 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.261 128 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.261 128 G C 0.670 175.580 174.900 0.018 0.000 0.980 128 G CA 0.628 45.764 45.100 0.060 0.000 0.632 128 G HN 0.515 nan 8.290 nan 0.000 0.533 129 K N 0.776 121.186 120.400 0.016 0.000 2.520 129 K HA 0.329 4.649 4.320 -0.000 0.000 0.205 129 K C 2.102 178.708 176.600 0.009 0.000 1.035 129 K CA 0.344 56.634 56.287 0.005 0.000 1.188 129 K CB 0.386 32.888 32.500 0.003 0.000 0.894 129 K HN 0.311 nan 8.250 nan 0.000 0.497 130 G N 0.547 109.355 108.800 0.014 0.000 2.494 130 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 130 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 130 G C 1.121 176.024 174.900 0.005 0.000 1.140 130 G CA 0.642 45.749 45.100 0.012 0.000 0.801 130 G HN 0.433 nan 8.290 nan 0.000 0.536 131 G N 0.423 109.224 108.800 0.002 0.000 2.299 131 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.237 131 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.237 131 G C 0.626 175.525 174.900 -0.003 0.000 1.027 131 G CA 0.618 45.717 45.100 -0.001 0.000 0.619 131 G HN 1.026 nan 8.290 nan 0.000 0.513 132 N N 1.093 119.791 118.700 -0.003 0.000 2.379 132 N HA 0.455 5.195 4.740 -0.000 0.000 0.260 132 N C 1.096 176.600 175.510 -0.010 0.000 1.254 132 N CA 0.482 53.529 53.050 -0.005 0.000 0.958 132 N CB 0.673 39.158 38.487 -0.004 0.000 1.208 132 N HN 0.311 nan 8.380 nan 0.000 0.532 133 E N -0.131 120.063 120.200 -0.011 0.000 2.051 133 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 133 E C 1.379 177.965 176.600 -0.025 0.000 0.991 133 E CA 1.558 57.949 56.400 -0.015 0.000 0.799 133 E CB -0.257 29.436 29.700 -0.012 0.000 0.748 133 E HN 0.727 nan 8.360 nan 0.000 0.449 134 E N -0.158 120.025 120.200 -0.028 0.000 2.204 134 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 134 E C 1.918 178.474 176.600 -0.073 0.000 0.989 134 E CA 1.117 57.489 56.400 -0.047 0.000 0.824 134 E CB -0.497 29.182 29.700 -0.034 0.000 0.756 134 E HN 0.234 nan 8.360 nan 0.000 0.477 135 S N -1.260 114.413 115.700 -0.044 0.000 2.419 135 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 135 S C 1.786 176.374 174.600 -0.019 0.000 1.016 135 S CA 1.669 59.850 58.200 -0.032 0.000 0.974 135 S CB -0.429 62.773 63.200 0.003 0.000 0.786 135 S HN 0.344 nan 8.310 nan 0.000 0.492 136 T N 1.056 115.594 114.554 -0.026 0.000 3.113 136 T HA 0.112 4.462 4.350 -0.000 0.000 0.263 136 T C 1.467 176.150 174.700 -0.029 0.000 1.143 136 T CA 0.805 62.895 62.100 -0.015 0.000 1.090 136 T CB 0.028 68.885 68.868 -0.019 0.000 0.922 136 T HN 0.459 nan 8.240 nan 0.000 0.521 137 K N 0.088 120.420 120.400 -0.113 0.000 2.324 137 K HA 0.083 4.403 4.320 -0.000 0.000 0.222 137 K C 2.458 178.746 176.600 -0.519 0.000 1.107 137 K CA 0.876 57.064 56.287 -0.166 0.000 0.873 137 K CB 0.052 32.471 32.500 -0.134 0.000 1.270 137 K HN 0.209 nan 8.250 nan 0.000 0.456 138 T N -2.454 111.772 114.554 -0.546 0.000 3.044 138 T HA 0.194 4.543 4.350 -0.000 0.000 0.250 138 T C 1.337 175.573 174.700 -0.772 0.000 1.081 138 T CA 0.670 62.357 62.100 -0.688 0.000 1.040 138 T CB 0.701 69.418 68.868 -0.250 0.000 0.962 138 T HN 0.423 nan 8.240 nan 0.000 0.506 139 G N 2.197 110.579 108.800 -0.697 0.000 2.159 139 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.256 139 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.256 139 G C 0.401 175.258 174.900 -0.070 0.000 0.977 139 G CA 0.159 45.076 45.100 -0.304 0.000 0.652 139 G HN 0.722 nan 8.290 nan 0.000 0.531 140 N N -1.765 116.884 118.700 -0.084 0.000 2.714 140 N HA -0.255 4.485 4.740 -0.000 0.000 0.250 140 N C 1.411 176.948 175.510 0.044 0.000 1.117 140 N CA 0.984 54.029 53.050 -0.007 0.000 0.719 140 N CB -0.913 37.578 38.487 0.006 0.000 1.081 140 N HN 1.418 nan 8.380 nan 0.000 0.557 141 A N 0.135 122.991 122.820 0.059 0.000 2.251 141 A HA 0.516 4.836 4.320 -0.000 0.000 0.209 141 A C 1.548 179.293 177.584 0.269 0.000 1.187 141 A CA 1.219 53.339 52.037 0.138 0.000 0.823 141 A CB -0.211 18.857 19.000 0.114 0.000 0.846 141 A HN 0.914 nan 8.150 nan 0.000 0.486 142 G N -0.257 108.687 108.800 0.240 0.000 2.642 142 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.231 142 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.231 142 G C 0.388 175.475 174.900 0.313 0.000 1.338 142 G CA 0.188 45.427 45.100 0.232 0.000 0.883 142 G HN 1.722 nan 8.290 nan 0.000 0.570 143 S N -0.516 115.283 115.700 0.166 0.000 2.606 143 S HA 0.524 4.994 4.470 -0.000 0.000 0.257 143 S C 0.498 175.047 174.600 -0.086 0.000 1.327 143 S CA 0.539 58.777 58.200 0.063 0.000 0.984 143 S CB 0.818 64.039 63.200 0.036 0.000 0.941 143 S HN 0.834 nan 8.310 nan 0.000 0.576 144 R N 1.171 121.568 120.500 -0.171 0.000 2.215 144 R HA 0.372 4.712 4.340 -0.000 0.000 0.337 144 R C 0.588 176.787 176.300 -0.168 0.000 1.010 144 R CA -0.313 55.594 56.100 -0.321 0.000 0.871 144 R CB 0.468 30.596 30.300 -0.287 0.000 1.134 144 R HN 0.621 nan 8.270 nan 0.000 0.477 145 L N 1.338 122.476 121.223 -0.140 0.000 2.049 145 L HA 0.135 4.475 4.340 -0.000 0.000 0.203 145 L C 0.856 177.682 176.870 -0.073 0.000 1.074 145 L CA 0.901 55.695 54.840 -0.077 0.000 0.749 145 L CB -0.001 42.020 42.059 -0.063 0.000 0.907 145 L HN 0.573 nan 8.230 nan 0.000 0.439 146 A N -1.288 121.486 122.820 -0.076 0.000 2.549 146 A HA 0.594 4.914 4.320 -0.000 0.000 0.297 146 A C -1.010 176.548 177.584 -0.043 0.000 1.061 146 A CA -0.615 51.390 52.037 -0.053 0.000 0.690 146 A CB 1.359 20.334 19.000 -0.042 0.000 1.287 146 A HN 0.354 nan 8.150 nan 0.000 0.402 147 c N -0.566 118.011 118.600 -0.039 0.000 3.332 147 c HA 1.067 5.637 4.570 -0.000 0.000 0.329 147 c C 0.095 174.174 174.090 -0.019 0.000 1.434 147 c CA -0.075 56.234 56.329 -0.034 0.000 1.314 147 c CB 1.245 43.706 42.510 -0.083 0.000 1.664 147 c HN 2.372 nan 8.230 nan 0.000 0.457 148 G N -0.103 108.691 108.800 -0.010 0.000 2.667 148 G HA2 0.591 4.551 3.960 -0.000 0.000 0.294 148 G HA3 0.591 4.551 3.960 -0.000 0.000 0.294 148 G C -1.661 173.233 174.900 -0.009 0.000 1.467 148 G CA -0.458 44.638 45.100 -0.006 0.000 0.852 148 G HN 1.259 nan 8.290 nan 0.000 0.521 149 V N 1.677 121.581 119.914 -0.017 0.000 2.530 149 V HA 0.273 4.393 4.120 -0.000 0.000 0.282 149 V C 0.694 176.763 176.094 -0.041 0.000 1.048 149 V CA -0.260 62.021 62.300 -0.032 0.000 0.997 149 V CB 1.186 32.991 31.823 -0.030 0.000 0.987 149 V HN 0.547 nan 8.190 nan 0.000 0.477 150 I N 4.274 124.795 120.570 -0.082 0.000 2.452 150 I HA 0.447 4.617 4.170 -0.000 0.000 0.287 150 I C 0.924 176.968 176.117 -0.122 0.000 1.079 150 I CA 0.590 61.812 61.300 -0.130 0.000 1.387 150 I CB 0.807 38.630 38.000 -0.295 0.000 1.404 150 I HN 0.752 nan 8.210 nan 0.000 0.522 151 G N 6.596 115.346 108.800 -0.084 0.000 2.498 151 G HA2 0.650 4.610 3.960 -0.000 0.000 0.312 151 G HA3 0.650 4.610 3.960 -0.000 0.000 0.312 151 G C -0.583 174.287 174.900 -0.051 0.000 1.230 151 G CA -0.785 44.279 45.100 -0.060 0.000 0.968 151 G HN 0.459 nan 8.290 nan 0.000 0.481 152 I N 1.203 121.749 120.570 -0.040 0.000 2.556 152 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 152 I C 0.873 176.987 176.117 -0.004 0.000 1.114 152 I CA 0.045 61.331 61.300 -0.022 0.000 1.418 152 I CB 1.147 39.136 38.000 -0.018 0.000 1.394 152 I HN 0.508 nan 8.210 nan 0.000 0.552 153 A N 6.268 129.096 122.820 0.012 0.000 2.350 153 A HA 0.494 4.814 4.320 -0.000 0.000 0.318 153 A C -0.360 177.242 177.584 0.030 0.000 1.132 153 A CA -0.584 51.466 52.037 0.022 0.000 0.811 153 A CB 1.474 20.493 19.000 0.031 0.000 1.313 153 A HN 0.732 nan 8.150 nan 0.000 0.454 154 Q N 0.000 119.818 119.800 0.030 0.000 2.315 154 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 154 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 154 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 154 Q HN 0.000 nan 8.270 nan 0.000 0.481