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 1pu0_1_G DATA FIRST_RESID 1 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.031 19.000 0.052 0.000 0.831 2 T N 1.405 115.999 114.554 0.066 0.000 2.860 2 T HA 0.413 4.763 4.350 -0.000 0.000 0.299 2 T C 0.083 174.841 174.700 0.096 0.000 1.045 2 T CA 0.209 62.347 62.100 0.064 0.000 1.071 2 T CB 0.768 69.665 68.868 0.048 0.000 0.985 2 T HN 0.479 nan 8.240 nan 0.000 0.537 3 K N 0.426 120.879 120.400 0.087 0.000 2.422 3 K HA 0.718 5.038 4.320 -0.000 0.000 0.251 3 K C -0.893 175.755 176.600 0.080 0.000 0.933 3 K CA -0.770 55.587 56.287 0.116 0.000 0.798 3 K CB 2.437 35.008 32.500 0.119 0.000 1.238 3 K HN 0.700 nan 8.250 nan 0.000 0.428 4 A N 1.366 124.254 122.820 0.114 0.000 2.532 4 A HA 0.867 5.187 4.320 -0.000 0.000 0.290 4 A C -1.594 176.086 177.584 0.159 0.000 1.143 4 A CA -0.715 51.361 52.037 0.065 0.000 0.728 4 A CB 2.049 20.992 19.000 -0.095 0.000 1.317 4 A HN 0.406 nan 8.150 nan 0.000 0.414 5 V N -1.136 118.849 119.914 0.119 0.000 3.120 5 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 5 V C -1.613 174.548 176.094 0.112 0.000 1.238 5 V CA -0.227 62.140 62.300 0.111 0.000 1.008 5 V CB 1.786 33.614 31.823 0.008 0.000 1.064 5 V HN 1.792 nan 8.190 nan 0.000 0.434 6 C N 5.032 124.401 119.300 0.114 0.000 2.701 6 C HA 0.774 5.234 4.460 -0.000 0.000 0.336 6 C C -0.998 174.013 174.990 0.036 0.000 1.123 6 C CA -0.301 58.773 59.018 0.092 0.000 1.326 6 C CB 0.891 28.748 27.740 0.195 0.000 1.833 6 C HN 0.845 nan 8.230 nan 0.000 0.473 7 V N 7.419 127.341 119.914 0.014 0.000 2.350 7 V HA 0.398 4.518 4.120 -0.000 0.000 0.276 7 V C 0.053 176.148 176.094 0.001 0.000 1.028 7 V CA -0.174 62.126 62.300 -0.001 0.000 0.860 7 V CB 1.169 32.987 31.823 -0.009 0.000 0.990 7 V HN 0.749 nan 8.190 nan 0.000 0.453 8 L N 6.054 127.279 121.223 0.002 0.000 2.307 8 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 8 L C 0.058 176.918 176.870 -0.016 0.000 1.051 8 L CA -0.260 54.580 54.840 -0.001 0.000 0.804 8 L CB 1.179 43.248 42.059 0.016 0.000 1.197 8 L HN 0.571 nan 8.230 nan 0.000 0.431 9 K N 1.431 121.817 120.400 -0.024 0.000 2.532 9 K HA 0.790 5.110 4.320 -0.000 0.000 0.265 9 K C -0.556 176.023 176.600 -0.035 0.000 0.948 9 K CA -0.777 55.494 56.287 -0.028 0.000 0.842 9 K CB 2.609 35.096 32.500 -0.023 0.000 1.392 9 K HN 0.709 nan 8.250 nan 0.000 0.436 10 G N -0.116 108.664 108.800 -0.034 0.000 2.782 10 G HA2 0.179 4.139 3.960 -0.000 0.000 0.304 10 G HA3 0.179 4.139 3.960 -0.000 0.000 0.304 10 G C -0.694 174.189 174.900 -0.028 0.000 1.315 10 G CA -0.478 44.601 45.100 -0.036 0.000 0.791 10 G HN 0.499 nan 8.290 nan 0.000 0.519 11 D N -0.309 120.076 120.400 -0.025 0.000 2.347 11 D HA 0.142 4.782 4.640 -0.000 0.000 0.215 11 D C 1.429 177.719 176.300 -0.016 0.000 0.976 11 D CA 1.034 55.024 54.000 -0.018 0.000 0.884 11 D CB 0.495 41.287 40.800 -0.014 0.000 0.915 11 D HN 0.434 nan 8.370 nan 0.000 0.526 12 G N 0.802 109.589 108.800 -0.020 0.000 2.990 12 G HA2 0.346 4.306 3.960 -0.000 0.000 0.208 12 G HA3 0.346 4.306 3.960 -0.000 0.000 0.208 12 G C -1.777 173.109 174.900 -0.023 0.000 1.334 12 G CA -0.601 44.487 45.100 -0.019 0.000 1.024 12 G HN -0.112 nan 8.290 nan 0.000 0.574 13 P HA 0.156 nan 4.420 nan 0.000 0.255 13 P C 0.100 177.378 177.300 -0.038 0.000 1.248 13 P CA -0.066 63.018 63.100 -0.027 0.000 0.807 13 P CB 0.311 31.997 31.700 -0.024 0.000 1.150 14 V N 2.872 122.757 119.914 -0.048 0.000 2.479 14 V HA 0.068 4.188 4.120 -0.000 0.000 0.281 14 V C 0.625 176.688 176.094 -0.050 0.000 1.031 14 V CA 0.394 62.656 62.300 -0.064 0.000 1.038 14 V CB -0.096 31.675 31.823 -0.087 0.000 0.981 14 V HN 0.276 nan 8.190 nan 0.000 0.478 15 Q N 3.918 123.689 119.800 -0.047 0.000 2.501 15 Q HA 0.911 5.251 4.340 -0.000 0.000 0.288 15 Q C -0.306 175.671 176.000 -0.038 0.000 1.051 15 Q CA -0.956 54.825 55.803 -0.037 0.000 0.788 15 Q CB 3.024 31.744 28.738 -0.029 0.000 1.469 15 Q HN 0.803 nan 8.270 nan 0.000 0.416 16 G N 0.204 108.985 108.800 -0.031 0.000 2.328 16 G HA2 0.446 4.406 3.960 -0.000 0.000 0.295 16 G HA3 0.446 4.406 3.960 -0.000 0.000 0.295 16 G C -1.909 172.972 174.900 -0.031 0.000 1.413 16 G CA -0.907 44.172 45.100 -0.035 0.000 0.817 16 G HN 0.506 nan 8.290 nan 0.000 0.546 17 I N 0.883 121.424 120.570 -0.049 0.000 2.466 17 I HA 0.442 4.612 4.170 -0.000 0.000 0.289 17 I C -0.707 175.336 176.117 -0.123 0.000 1.026 17 I CA -0.869 60.391 61.300 -0.067 0.000 1.078 17 I CB 1.907 39.865 38.000 -0.069 0.000 1.249 17 I HN 0.195 nan 8.210 nan 0.000 0.429 18 I N 5.750 126.244 120.570 -0.128 0.000 2.406 18 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 18 I C -0.317 175.537 176.117 -0.438 0.000 0.999 18 I CA -0.619 60.517 61.300 -0.274 0.000 1.124 18 I CB 1.520 39.423 38.000 -0.162 0.000 1.289 18 I HN 0.538 nan 8.210 nan 0.000 0.441 19 N N 6.036 124.238 118.700 -0.831 0.000 2.456 19 N HA 0.578 5.318 4.740 -0.000 0.000 0.296 19 N C -1.205 173.631 175.510 -1.123 0.000 1.102 19 N CA -0.253 52.182 53.050 -1.024 0.000 0.924 19 N CB 2.165 39.589 38.487 -1.771 0.000 1.186 19 N HN 0.260 nan 8.380 nan 0.000 0.492 20 F N 0.093 119.791 119.950 -0.420 0.000 2.540 20 F HA 0.385 4.912 4.527 -0.000 0.000 0.317 20 F C 0.438 176.307 175.800 0.115 0.000 1.104 20 F CA -0.661 57.296 58.000 -0.071 0.000 0.913 20 F CB 2.302 41.288 39.000 -0.023 0.000 1.170 20 F HN 0.143 nan 8.300 nan 0.000 0.450 21 E N 2.280 122.767 120.200 0.479 0.000 2.291 21 E HA 0.167 4.517 4.350 -0.000 0.000 0.276 21 E C -1.673 175.087 176.600 0.267 0.000 0.896 21 E CA -0.661 55.974 56.400 0.391 0.000 0.774 21 E CB 2.412 32.411 29.700 0.498 0.000 1.227 21 E HN 0.664 nan 8.360 nan 0.000 0.413 22 Q N 3.968 123.881 119.800 0.188 0.000 2.454 22 Q HA 0.233 4.573 4.340 -0.000 0.000 0.255 22 Q C 0.388 176.446 176.000 0.097 0.000 1.034 22 Q CA -0.248 55.634 55.803 0.132 0.000 0.736 22 Q CB 0.841 29.648 28.738 0.114 0.000 1.210 22 Q HN 0.423 nan 8.270 nan 0.000 0.500 23 K N 1.574 122.023 120.400 0.081 0.000 2.097 23 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 23 K C -0.063 176.564 176.600 0.046 0.000 1.050 23 K CA 1.008 57.330 56.287 0.058 0.000 0.938 23 K CB 0.352 32.877 32.500 0.042 0.000 0.718 23 K HN 0.488 nan 8.250 nan 0.000 0.442 24 E N 0.031 120.258 120.200 0.045 0.000 2.222 24 E HA 0.112 4.462 4.350 -0.000 0.000 0.267 24 E C 0.305 176.928 176.600 0.038 0.000 0.884 24 E CA -0.373 56.048 56.400 0.036 0.000 0.764 24 E CB 1.835 31.553 29.700 0.029 0.000 1.169 24 E HN 0.029 nan 8.360 nan 0.000 0.413 25 S N 3.108 118.826 115.700 0.031 0.000 2.513 25 S HA -0.339 4.131 4.470 -0.000 0.000 0.311 25 S C 1.091 175.708 174.600 0.028 0.000 1.227 25 S CA 2.116 60.331 58.200 0.026 0.000 1.234 25 S CB -0.355 62.856 63.200 0.018 0.000 1.244 25 S HN 0.601 nan 8.310 nan 0.000 0.445 26 N N 1.225 119.940 118.700 0.025 0.000 2.536 26 N HA 0.410 5.150 4.740 -0.000 0.000 0.286 26 N C 0.062 175.591 175.510 0.033 0.000 1.577 26 N CA 0.422 53.488 53.050 0.026 0.000 0.883 26 N CB 0.801 39.293 38.487 0.009 0.000 1.390 26 N HN 0.506 nan 8.380 nan 0.000 0.491 27 G N 0.239 109.063 108.800 0.040 0.000 2.553 27 G HA2 0.332 4.292 3.960 -0.000 0.000 0.278 27 G HA3 0.332 4.292 3.960 -0.000 0.000 0.278 27 G C -2.414 172.523 174.900 0.061 0.000 1.349 27 G CA -0.818 44.308 45.100 0.044 0.000 1.037 27 G HN 0.027 nan 8.290 nan 0.000 0.508 28 P HA 0.244 nan 4.420 nan 0.000 0.269 28 P C -0.484 176.880 177.300 0.107 0.000 1.215 28 P CA -0.328 62.821 63.100 0.081 0.000 0.780 28 P CB 0.946 32.687 31.700 0.068 0.000 0.898 29 V N 3.050 123.047 119.914 0.139 0.000 2.394 29 V HA 0.248 4.368 4.120 -0.000 0.000 0.282 29 V C 0.506 176.725 176.094 0.210 0.000 1.031 29 V CA -0.543 61.873 62.300 0.194 0.000 0.881 29 V CB 0.913 32.880 31.823 0.238 0.000 0.982 29 V HN 0.403 nan 8.190 nan 0.000 0.451 30 K N 3.353 123.898 120.400 0.242 0.000 2.258 30 K HA 0.560 4.880 4.320 -0.000 0.000 0.284 30 K C -0.909 175.922 176.600 0.386 0.000 1.051 30 K CA -0.318 56.133 56.287 0.272 0.000 0.923 30 K CB 1.510 34.130 32.500 0.200 0.000 1.046 30 K HN 0.499 nan 8.250 nan 0.000 0.474 31 V N 4.452 124.528 119.914 0.269 0.000 2.378 31 V HA 0.499 4.619 4.120 -0.000 0.000 0.288 31 V C -0.953 175.254 176.094 0.188 0.000 1.016 31 V CA -0.789 61.524 62.300 0.021 0.000 0.840 31 V CB 0.078 31.869 31.823 -0.053 0.000 0.994 31 V HN 0.902 nan 8.190 nan 0.000 0.431 32 W N 3.705 124.887 121.300 -0.197 0.000 3.213 32 W HA 0.930 5.590 4.660 -0.000 0.000 0.318 32 W C -0.107 176.341 176.519 -0.118 0.000 1.248 32 W CA -0.007 57.266 57.345 -0.121 0.000 1.187 32 W CB 1.350 30.766 29.460 -0.073 0.000 1.403 32 W HN 0.935 nan 8.180 nan 0.000 0.556 33 G N 0.968 109.750 108.800 -0.030 0.000 2.513 33 G HA2 0.524 4.484 3.960 -0.000 0.000 0.182 33 G HA3 0.524 4.484 3.960 -0.000 0.000 0.182 33 G C -1.229 173.647 174.900 -0.040 0.000 1.190 33 G CA -0.293 44.745 45.100 -0.103 0.000 0.987 33 G HN 1.263 nan 8.290 nan 0.000 0.479 34 S N -0.877 114.783 115.700 -0.066 0.000 2.556 34 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 34 S C -1.100 173.456 174.600 -0.074 0.000 1.135 34 S CA -0.678 57.486 58.200 -0.060 0.000 0.858 34 S CB 2.033 65.214 63.200 -0.031 0.000 1.114 34 S HN 0.824 nan 8.310 nan 0.000 0.468 35 I N 1.986 122.504 120.570 -0.087 0.000 2.466 35 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 35 I C -0.251 175.818 176.117 -0.078 0.000 1.026 35 I CA -0.675 60.573 61.300 -0.088 0.000 1.078 35 I CB 2.065 39.992 38.000 -0.123 0.000 1.249 35 I HN 0.768 nan 8.210 nan 0.000 0.429 36 K N 3.205 123.566 120.400 -0.065 0.000 2.313 36 K HA 0.827 5.147 4.320 -0.000 0.000 0.235 36 K C 0.599 177.160 176.600 -0.065 0.000 1.035 36 K CA -0.384 55.870 56.287 -0.056 0.000 0.868 36 K CB 1.828 34.305 32.500 -0.038 0.000 1.232 36 K HN 0.711 nan 8.250 nan 0.000 0.459 37 G N 0.070 108.838 108.800 -0.053 0.000 2.143 37 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.249 37 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.249 37 G C -0.276 174.579 174.900 -0.075 0.000 0.981 37 G CA 0.352 45.421 45.100 -0.052 0.000 0.665 37 G HN 0.349 nan 8.290 nan 0.000 0.528 38 L N 1.056 122.220 121.223 -0.100 0.000 2.375 38 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 38 L C 1.435 178.301 176.870 -0.005 0.000 1.058 38 L CA -0.437 54.304 54.840 -0.164 0.000 0.803 38 L CB 1.296 43.140 42.059 -0.358 0.000 1.212 38 L HN 0.317 nan 8.230 nan 0.000 0.451 39 T N -1.929 112.690 114.554 0.108 0.000 2.919 39 T HA 0.103 4.453 4.350 -0.000 0.000 0.302 39 T C 0.033 174.877 174.700 0.242 0.000 1.031 39 T CA -0.737 61.469 62.100 0.178 0.000 1.127 39 T CB 0.916 69.890 68.868 0.177 0.000 0.952 39 T HN 0.611 nan 8.240 nan 0.000 0.540 40 E N 1.108 121.374 120.200 0.111 0.000 2.502 40 E HA 0.371 4.721 4.350 -0.000 0.000 0.261 40 E C 0.720 177.348 176.600 0.045 0.000 0.974 40 E CA 0.906 57.349 56.400 0.072 0.000 0.936 40 E CB -0.446 29.275 29.700 0.034 0.000 0.926 40 E HN 1.122 nan 8.360 nan 0.000 0.459 41 G N 2.490 111.301 108.800 0.019 0.000 2.331 41 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.402 41 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.402 41 G C -1.216 173.602 174.900 -0.138 0.000 1.275 41 G CA -0.762 44.294 45.100 -0.073 0.000 1.003 41 G HN 0.526 nan 8.290 nan 0.000 0.500 42 L N 1.548 122.632 121.223 -0.231 0.000 2.305 42 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 42 L C -0.023 176.606 176.870 -0.402 0.000 1.085 42 L CA -0.697 54.025 54.840 -0.198 0.000 0.813 42 L CB 1.068 43.063 42.059 -0.106 0.000 1.157 42 L HN 0.533 nan 8.230 nan 0.000 0.436 43 H N 2.211 121.286 119.070 0.008 0.000 2.689 43 H HA 0.240 4.796 4.556 -0.000 0.000 0.346 43 H C 0.070 175.431 175.328 0.055 0.000 1.037 43 H CA -0.721 55.352 56.048 0.040 0.000 1.234 43 H CB 2.006 31.785 29.762 0.028 0.000 1.572 43 H HN 0.747 nan 8.280 nan 0.000 0.524 44 G N 1.810 110.716 108.800 0.177 0.000 2.414 44 G HA2 0.172 4.132 3.960 -0.000 0.000 0.236 44 G HA3 0.172 4.132 3.960 -0.000 0.000 0.236 44 G C -0.967 173.952 174.900 0.031 0.000 1.293 44 G CA 0.174 45.292 45.100 0.029 0.000 0.869 44 G HN 0.374 nan 8.290 nan 0.000 0.556 45 F N 2.520 122.207 119.950 -0.438 0.000 2.579 45 F HA 0.536 5.062 4.527 -0.000 0.000 0.325 45 F C -0.554 175.044 175.800 -0.337 0.000 1.162 45 F CA -1.066 56.779 58.000 -0.259 0.000 0.946 45 F CB 1.404 40.363 39.000 -0.068 0.000 1.211 45 F HN 0.656 nan 8.300 nan 0.000 0.447 46 H N 2.824 121.868 119.070 -0.043 0.000 3.012 46 H HA 0.605 5.161 4.556 -0.000 0.000 0.367 46 H C -1.316 173.982 175.328 -0.050 0.000 1.211 46 H CA -1.316 54.665 56.048 -0.112 0.000 1.139 46 H CB 1.771 31.346 29.762 -0.312 0.000 1.838 46 H HN 0.257 nan 8.280 nan 0.000 0.550 47 V N 2.982 122.945 119.914 0.082 0.000 2.432 47 V HA 0.109 4.229 4.120 -0.000 0.000 0.271 47 V C 0.231 176.432 176.094 0.178 0.000 1.046 47 V CA -0.153 62.203 62.300 0.094 0.000 0.945 47 V CB -0.086 31.762 31.823 0.042 0.000 0.992 47 V HN 0.734 nan 8.190 nan 0.000 0.471 48 H N 2.756 121.823 119.070 -0.005 0.000 2.559 48 H HA 0.259 4.815 4.556 -0.000 0.000 0.343 48 H C 0.805 176.041 175.328 -0.154 0.000 1.209 48 H CA -0.582 55.465 56.048 -0.002 0.000 1.287 48 H CB 2.287 32.073 29.762 0.039 0.000 1.650 48 H HN 0.703 nan 8.280 nan 0.000 0.567 49 E N 1.417 121.519 120.200 -0.164 0.000 2.072 49 E HA -0.072 4.278 4.350 -0.000 0.000 0.190 49 E C -0.436 175.794 176.600 -0.616 0.000 0.982 49 E CA 0.816 56.899 56.400 -0.529 0.000 0.803 49 E CB 0.293 29.536 29.700 -0.762 0.000 0.755 49 E HN 0.239 nan 8.360 nan 0.000 0.453 50 F N -0.352 119.586 119.950 -0.020 0.000 2.422 50 F HA 0.414 4.941 4.527 -0.000 0.000 0.333 50 F C 1.045 176.811 175.800 -0.056 0.000 1.095 50 F CA -0.820 57.152 58.000 -0.048 0.000 1.038 50 F CB 1.675 40.665 39.000 -0.017 0.000 1.156 50 F HN -0.127 nan 8.300 nan 0.000 0.483 51 G N 1.155 110.028 108.800 0.121 0.000 3.709 51 G HA2 0.094 4.054 3.960 -0.000 0.000 0.272 51 G HA3 0.094 4.054 3.960 -0.000 0.000 0.272 51 G C -0.740 174.183 174.900 0.039 0.000 1.259 51 G CA -0.131 44.990 45.100 0.034 0.000 1.512 51 G HN 0.495 nan 8.290 nan 0.000 0.625 52 D N 0.193 120.635 120.400 0.069 0.000 2.441 52 D HA 0.096 4.736 4.640 -0.000 0.000 0.231 52 D C 0.185 176.496 176.300 0.019 0.000 1.073 52 D CA -0.567 53.452 54.000 0.032 0.000 0.850 52 D CB 0.446 41.259 40.800 0.021 0.000 1.062 52 D HN 0.198 nan 8.370 nan 0.000 0.524 53 N N 2.498 121.197 118.700 -0.001 0.000 2.279 53 N HA -0.051 4.689 4.740 -0.000 0.000 0.226 53 N C 1.045 176.548 175.510 -0.012 0.000 1.126 53 N CA 0.094 53.138 53.050 -0.010 0.000 0.846 53 N CB 0.514 38.991 38.487 -0.016 0.000 1.050 53 N HN 0.424 nan 8.380 nan 0.000 0.502 54 T N -2.934 111.612 114.554 -0.012 0.000 2.962 54 T HA 0.046 4.396 4.350 -0.000 0.000 0.270 54 T C 1.069 175.762 174.700 -0.013 0.000 1.088 54 T CA 0.619 62.709 62.100 -0.015 0.000 1.127 54 T CB 0.068 68.923 68.868 -0.022 0.000 0.883 54 T HN 0.146 nan 8.240 nan 0.000 0.493 55 A N 0.454 123.269 122.820 -0.008 0.000 2.985 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.303 55 A C 1.160 178.739 177.584 -0.008 0.000 1.048 55 A CA -0.078 51.956 52.037 -0.006 0.000 1.016 55 A CB -0.725 18.274 19.000 -0.002 0.000 1.118 55 A HN 1.122 nan 8.150 nan 0.000 0.529 56 G N -0.612 108.180 108.800 -0.013 0.000 2.575 56 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.267 56 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.267 56 G C 0.990 175.873 174.900 -0.028 0.000 1.264 56 G CA 0.078 45.165 45.100 -0.021 0.000 0.935 56 G HN 0.967 nan 8.290 nan 0.000 0.568 57 C N 0.002 119.274 119.300 -0.046 0.000 2.472 57 C HA 0.197 4.657 4.460 -0.000 0.000 0.278 57 C C 3.014 177.972 174.990 -0.053 0.000 1.447 57 C CA 1.468 60.438 59.018 -0.079 0.000 1.773 57 C CB -1.522 26.139 27.740 -0.132 0.000 1.793 57 C HN 0.818 nan 8.230 nan 0.000 0.544 58 T N 1.777 116.324 114.554 -0.012 0.000 2.867 58 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 58 T C 1.933 176.667 174.700 0.057 0.000 1.057 58 T CA 1.967 64.082 62.100 0.026 0.000 1.136 58 T CB -0.251 68.633 68.868 0.027 0.000 0.874 58 T HN 0.781 nan 8.240 nan 0.000 0.466 59 S N 1.245 116.972 115.700 0.045 0.000 2.603 59 S HA 0.291 4.760 4.470 -0.000 0.000 0.220 59 S C 2.150 176.838 174.600 0.146 0.000 0.967 59 S CA 0.397 58.640 58.200 0.072 0.000 0.920 59 S CB -0.242 62.974 63.200 0.028 0.000 0.773 59 S HN 0.456 nan 8.310 nan 0.000 0.529 60 A N 1.576 124.466 122.820 0.117 0.000 2.172 60 A HA 0.461 4.781 4.320 -0.000 0.000 0.216 60 A C 1.623 179.373 177.584 0.276 0.000 1.154 60 A CA 0.751 52.887 52.037 0.164 0.000 0.701 60 A CB -1.352 17.652 19.000 0.008 0.000 0.789 60 A HN 1.361 nan 8.150 nan 0.000 0.465 61 G N -0.866 108.115 108.800 0.301 0.000 2.598 61 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 61 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 61 G C -2.523 172.529 174.900 0.255 0.000 1.302 61 G CA -0.149 45.127 45.100 0.293 0.000 0.903 61 G HN 0.539 nan 8.290 nan 0.000 0.575 62 P HA 0.309 nan 4.420 nan 0.000 0.284 62 P C -0.137 177.024 177.300 -0.231 0.000 1.292 62 P CA -0.532 62.516 63.100 -0.088 0.000 0.800 62 P CB 0.366 31.953 31.700 -0.189 0.000 1.188 63 H N -0.598 118.099 119.070 -0.621 0.000 3.064 63 H HA -0.042 4.514 4.556 -0.000 0.000 0.329 63 H C 0.197 175.326 175.328 -0.333 0.000 1.020 63 H CA -0.375 55.323 56.048 -0.585 0.000 1.402 63 H CB -0.150 29.323 29.762 -0.482 0.000 1.379 63 H HN 0.368 nan 8.280 nan 0.000 0.594 64 F N 3.511 123.334 119.950 -0.213 0.000 2.557 64 F HA -0.081 4.446 4.527 -0.000 0.000 0.384 64 F C 0.449 176.120 175.800 -0.214 0.000 1.057 64 F CA -0.188 57.679 58.000 -0.223 0.000 1.169 64 F CB 0.195 39.096 39.000 -0.165 0.000 1.070 64 F HN 0.547 nan 8.300 nan 0.000 0.554 65 N N 8.328 126.766 118.700 -0.436 0.000 2.697 65 N HA 0.247 4.987 4.740 -0.000 0.000 0.253 65 N C -2.081 173.198 175.510 -0.385 0.000 1.604 65 N CA -1.610 51.176 53.050 -0.441 0.000 0.772 65 N CB 0.534 38.777 38.487 -0.407 0.000 1.267 65 N HN 0.258 nan 8.380 nan 0.000 0.510 66 P HA -0.007 nan 4.420 nan 0.000 0.230 66 P C 0.603 177.804 177.300 -0.166 0.000 1.158 66 P CA 0.706 63.627 63.100 -0.298 0.000 0.769 66 P CB 0.507 32.003 31.700 -0.340 0.000 0.807 67 L N -1.325 119.794 121.223 -0.173 0.000 2.741 67 L HA 0.227 4.567 4.340 -0.000 0.000 0.237 67 L C 0.797 177.639 176.870 -0.047 0.000 1.178 67 L CA -0.202 54.592 54.840 -0.078 0.000 0.973 67 L CB -0.518 41.504 42.059 -0.061 0.000 1.255 67 L HN -0.172 nan 8.230 nan 0.000 0.498 68 S N 1.023 116.691 115.700 -0.054 0.000 3.486 68 S HA -0.162 4.308 4.470 -0.000 0.000 0.371 68 S C 0.833 175.443 174.600 0.018 0.000 1.001 68 S CA 0.556 58.743 58.200 -0.022 0.000 1.164 68 S CB -0.838 62.350 63.200 -0.020 0.000 0.911 68 S HN 0.396 nan 8.310 nan 0.000 0.472 69 R N 1.049 121.580 120.500 0.051 0.000 2.577 69 R HA 0.308 4.648 4.340 -0.000 0.000 0.269 69 R C 0.774 177.115 176.300 0.068 0.000 1.084 69 R CA -0.422 55.701 56.100 0.038 0.000 1.163 69 R CB 0.368 30.666 30.300 -0.004 0.000 1.100 69 R HN 0.324 nan 8.270 nan 0.000 0.547 70 K N 1.019 121.400 120.400 -0.033 0.000 2.180 70 K HA 0.028 4.348 4.320 -0.000 0.000 0.251 70 K C 0.218 176.592 176.600 -0.378 0.000 1.014 70 K CA -0.338 55.903 56.287 -0.076 0.000 0.913 70 K CB 0.258 32.723 32.500 -0.058 0.000 1.008 70 K HN 0.488 nan 8.250 nan 0.000 0.490 71 H N -0.785 117.945 119.070 -0.567 0.000 2.707 71 H HA 0.302 4.858 4.556 -0.000 0.000 0.359 71 H C 0.014 175.133 175.328 -0.348 0.000 1.113 71 H CA 0.948 56.534 56.048 -0.771 0.000 1.422 71 H CB 0.696 30.259 29.762 -0.331 0.000 1.443 71 H HN 0.683 nan 8.280 nan 0.000 0.591 72 G N 1.589 109.851 108.800 -0.897 0.000 2.682 72 G HA2 0.482 4.442 3.960 -0.000 0.000 0.303 72 G HA3 0.482 4.442 3.960 -0.000 0.000 0.303 72 G C -0.461 174.129 174.900 -0.516 0.000 1.341 72 G CA -0.539 44.230 45.100 -0.552 0.000 0.784 72 G HN 0.886 nan 8.290 nan 0.000 0.497 73 G N -0.680 107.975 108.800 -0.242 0.000 2.537 73 G HA2 0.534 4.494 3.960 -0.000 0.000 0.273 73 G HA3 0.534 4.494 3.960 -0.000 0.000 0.273 73 G C -0.910 173.947 174.900 -0.072 0.000 1.189 73 G CA -0.861 44.172 45.100 -0.111 0.000 0.881 73 G HN 0.344 nan 8.290 nan 0.000 0.535 74 P HA -0.060 nan 4.420 nan 0.000 0.220 74 P C 1.077 178.381 177.300 0.007 0.000 1.148 74 P CA 1.045 64.155 63.100 0.016 0.000 0.803 74 P CB 0.360 32.094 31.700 0.056 0.000 0.782 75 K N -0.679 119.720 120.400 -0.002 0.000 2.348 75 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 75 K C 0.238 176.828 176.600 -0.017 0.000 1.052 75 K CA 0.050 56.336 56.287 -0.001 0.000 1.004 75 K CB -0.686 31.817 32.500 0.004 0.000 0.873 75 K HN 0.178 nan 8.250 nan 0.000 0.523 76 D N 2.159 122.537 120.400 -0.036 0.000 2.506 76 D HA -0.051 4.589 4.640 -0.000 0.000 0.234 76 D C 1.225 177.496 176.300 -0.048 0.000 1.143 76 D CA 0.340 54.311 54.000 -0.049 0.000 0.871 76 D CB 0.582 41.334 40.800 -0.080 0.000 1.190 76 D HN 0.130 nan 8.370 nan 0.000 0.459 77 E N 1.532 121.708 120.200 -0.040 0.000 2.070 77 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 77 E C 0.366 176.941 176.600 -0.043 0.000 1.004 77 E CA 1.018 57.398 56.400 -0.033 0.000 0.805 77 E CB -0.232 29.452 29.700 -0.027 0.000 0.744 77 E HN 0.700 nan 8.360 nan 0.000 0.451 78 E N 1.344 121.506 120.200 -0.062 0.000 2.145 78 E HA 0.365 4.715 4.350 -0.000 0.000 0.270 78 E C -0.350 176.171 176.600 -0.131 0.000 0.906 78 E CA -0.900 55.453 56.400 -0.078 0.000 0.761 78 E CB 1.109 30.769 29.700 -0.068 0.000 1.116 78 E HN 0.164 nan 8.360 nan 0.000 0.408 79 R N 1.986 122.405 120.500 -0.136 0.000 2.734 79 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 79 R C -1.055 175.159 176.300 -0.144 0.000 1.021 79 R CA -1.008 54.968 56.100 -0.206 0.000 0.893 79 R CB 0.708 30.918 30.300 -0.149 0.000 1.244 79 R HN 0.598 nan 8.270 nan 0.000 0.464 80 H N -0.069 118.953 119.070 -0.080 0.000 2.629 80 H HA 0.086 4.642 4.556 -0.000 0.000 0.357 80 H C 1.179 176.421 175.328 -0.142 0.000 1.121 80 H CA -0.595 55.392 56.048 -0.101 0.000 1.406 80 H CB 1.626 31.386 29.762 -0.003 0.000 1.456 80 H HN 0.301 nan 8.280 nan 0.000 0.579 81 V N 2.709 122.532 119.914 -0.151 0.000 2.380 81 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 81 V C 2.249 178.328 176.094 -0.025 0.000 1.063 81 V CA 2.352 64.515 62.300 -0.229 0.000 1.055 81 V CB -0.682 30.757 31.823 -0.641 0.000 0.657 81 V HN 1.076 nan 8.190 nan 0.000 0.455 82 G N -0.745 108.086 108.800 0.051 0.000 3.026 82 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.208 82 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.208 82 G C 0.088 175.050 174.900 0.103 0.000 1.169 82 G CA -0.161 45.010 45.100 0.118 0.000 0.788 82 G HN 0.451 nan 8.290 nan 0.000 0.533 83 D N 0.820 121.284 120.400 0.108 0.000 2.344 83 D HA 0.201 4.841 4.640 -0.000 0.000 0.253 83 D C 0.908 177.283 176.300 0.125 0.000 1.255 83 D CA 0.049 54.132 54.000 0.137 0.000 0.894 83 D CB 1.484 42.286 40.800 0.005 0.000 1.067 83 D HN 0.110 nan 8.370 nan 0.000 0.492 84 L N 1.571 122.896 121.223 0.171 0.000 2.857 84 L HA 0.251 4.591 4.340 -0.000 0.000 0.249 84 L C 1.510 178.507 176.870 0.212 0.000 1.172 84 L CA -0.284 54.654 54.840 0.163 0.000 0.980 84 L CB -0.003 42.132 42.059 0.127 0.000 1.299 84 L HN 0.576 nan 8.230 nan 0.000 0.535 85 G N 1.062 109.978 108.800 0.193 0.000 2.514 85 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 85 G C -0.200 174.793 174.900 0.155 0.000 1.150 85 G CA -0.349 44.846 45.100 0.159 0.000 0.959 85 G HN 0.290 nan 8.290 nan 0.000 0.556 86 N N 0.220 118.988 118.700 0.115 0.000 2.319 86 N HA 0.613 5.353 4.740 -0.000 0.000 0.305 86 N C 0.170 175.692 175.510 0.020 0.000 1.103 86 N CA 0.252 53.348 53.050 0.077 0.000 0.815 86 N CB 2.203 40.715 38.487 0.042 0.000 1.288 86 N HN 1.194 nan 8.380 nan 0.000 0.493 87 V N -1.353 118.530 119.914 -0.052 0.000 2.850 87 V HA 0.699 4.819 4.120 -0.000 0.000 0.315 87 V C 0.164 176.234 176.094 -0.041 0.000 1.064 87 V CA -0.404 61.804 62.300 -0.152 0.000 0.979 87 V CB 1.650 33.226 31.823 -0.412 0.000 1.039 87 V HN 0.528 nan 8.190 nan 0.000 0.452 88 T N 2.736 117.266 114.554 -0.040 0.000 2.815 88 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 88 T C -0.072 174.637 174.700 0.015 0.000 1.000 88 T CA 0.101 62.201 62.100 0.000 0.000 0.958 88 T CB 1.109 69.969 68.868 -0.013 0.000 0.944 88 T HN 1.310 nan 8.240 nan 0.000 0.442 89 A N 3.548 126.414 122.820 0.076 0.000 2.301 89 A HA 0.653 4.973 4.320 -0.000 0.000 0.312 89 A C 0.317 177.922 177.584 0.035 0.000 1.182 89 A CA -0.879 51.191 52.037 0.055 0.000 0.826 89 A CB 0.346 19.403 19.000 0.095 0.000 1.134 89 A HN 0.856 nan 8.150 nan 0.000 0.501 90 D N 1.313 121.721 120.400 0.014 0.000 2.414 90 D HA 0.040 4.680 4.640 -0.000 0.000 0.251 90 D C 1.162 177.471 176.300 0.014 0.000 1.252 90 D CA -0.123 53.883 54.000 0.009 0.000 0.999 90 D CB 0.433 41.234 40.800 0.001 0.000 1.093 90 D HN 0.569 nan 8.370 nan 0.000 0.515 91 K N -0.764 119.642 120.400 0.009 0.000 2.360 91 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 91 K C 0.019 176.624 176.600 0.009 0.000 1.046 91 K CA 1.158 57.451 56.287 0.010 0.000 0.940 91 K CB -0.215 32.288 32.500 0.006 0.000 0.748 91 K HN 0.248 nan 8.250 nan 0.000 0.465 92 D N 0.674 121.077 120.400 0.005 0.000 2.319 92 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 92 D C 0.880 177.179 176.300 -0.000 0.000 1.094 92 D CA 0.833 54.834 54.000 0.002 0.000 0.856 92 D CB 0.590 41.389 40.800 -0.002 0.000 0.915 92 D HN 0.546 nan 8.370 nan 0.000 0.517 93 G N 0.354 109.158 108.800 0.006 0.000 2.162 93 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 93 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 93 G C 0.345 175.234 174.900 -0.018 0.000 0.976 93 G CA 0.219 45.319 45.100 0.000 0.000 0.655 93 G HN 0.302 nan 8.290 nan 0.000 0.533 94 V N 0.959 120.863 119.914 -0.015 0.000 2.370 94 V HA 0.747 4.867 4.120 -0.000 0.000 0.279 94 V C 0.650 176.726 176.094 -0.031 0.000 1.029 94 V CA -0.237 62.046 62.300 -0.028 0.000 0.870 94 V CB 1.493 33.303 31.823 -0.021 0.000 0.984 94 V HN 1.046 nan 8.190 nan 0.000 0.451 95 A N 3.949 126.736 122.820 -0.055 0.000 2.260 95 A HA 0.611 4.931 4.320 -0.000 0.000 0.308 95 A C -0.425 177.113 177.584 -0.077 0.000 1.254 95 A CA -0.531 51.464 52.037 -0.069 0.000 0.874 95 A CB 0.213 19.147 19.000 -0.111 0.000 1.153 95 A HN 0.746 nan 8.150 nan 0.000 0.527 96 D N 2.020 122.386 120.400 -0.056 0.000 2.280 96 D HA 0.431 5.071 4.640 -0.000 0.000 0.236 96 D C -0.550 175.718 176.300 -0.052 0.000 1.082 96 D CA 0.106 54.081 54.000 -0.041 0.000 0.834 96 D CB 1.841 42.633 40.800 -0.013 0.000 1.100 96 D HN 0.181 nan 8.370 nan 0.000 0.486 97 V N 1.719 121.599 119.914 -0.056 0.000 2.427 97 V HA 0.487 4.607 4.120 -0.000 0.000 0.286 97 V C 0.302 176.423 176.094 0.045 0.000 1.034 97 V CA -0.366 61.893 62.300 -0.068 0.000 0.893 97 V CB 1.703 33.425 31.823 -0.168 0.000 0.982 97 V HN 0.526 nan 8.190 nan 0.000 0.452 98 S N 5.281 121.010 115.700 0.049 0.000 2.413 98 S HA 0.529 4.999 4.470 -0.000 0.000 0.170 98 S C -1.008 173.638 174.600 0.076 0.000 1.294 98 S CA -0.386 57.870 58.200 0.094 0.000 1.201 98 S CB -0.182 63.049 63.200 0.051 0.000 1.328 98 S HN 0.415 nan 8.310 nan 0.000 0.418 99 I N 2.432 123.068 120.570 0.111 0.000 2.648 99 I HA 0.597 4.767 4.170 -0.000 0.000 0.304 99 I C 0.301 176.490 176.117 0.120 0.000 1.009 99 I CA -0.997 60.370 61.300 0.113 0.000 1.114 99 I CB 1.753 39.846 38.000 0.156 0.000 1.293 99 I HN 0.559 nan 8.210 nan 0.000 0.449 100 E N 2.560 122.822 120.200 0.103 0.000 2.260 100 E HA 0.366 4.716 4.350 -0.000 0.000 0.266 100 E C -1.676 174.985 176.600 0.102 0.000 0.887 100 E CA -0.414 56.047 56.400 0.102 0.000 0.777 100 E CB 2.454 32.196 29.700 0.069 0.000 1.205 100 E HN 0.624 nan 8.360 nan 0.000 0.414 101 D N 0.464 120.937 120.400 0.122 0.000 2.450 101 D HA 0.436 5.076 4.640 -0.000 0.000 0.238 101 D C -0.194 176.170 176.300 0.106 0.000 1.020 101 D CA -0.370 53.698 54.000 0.112 0.000 1.010 101 D CB 1.826 42.705 40.800 0.132 0.000 1.342 101 D HN 0.187 nan 8.370 nan 0.000 0.530 102 S N -0.216 115.540 115.700 0.093 0.000 2.817 102 S HA 0.120 4.590 4.470 -0.000 0.000 0.262 102 S C 0.926 175.584 174.600 0.098 0.000 1.051 102 S CA -0.284 57.968 58.200 0.086 0.000 1.185 102 S CB 0.804 64.042 63.200 0.063 0.000 1.152 102 S HN 0.323 nan 8.310 nan 0.000 0.653 103 V N 2.546 122.526 119.914 0.110 0.000 2.492 103 V HA 0.234 4.354 4.120 -0.000 0.000 0.241 103 V C 1.163 177.371 176.094 0.190 0.000 1.041 103 V CA 0.604 62.991 62.300 0.145 0.000 1.057 103 V CB -0.333 31.543 31.823 0.088 0.000 0.711 103 V HN 0.584 nan 8.190 nan 0.000 0.468 104 I N -1.191 119.468 120.570 0.149 0.000 3.194 104 I HA 0.490 4.660 4.170 -0.000 0.000 0.283 104 I C 0.162 176.377 176.117 0.164 0.000 1.199 104 I CA 0.450 61.848 61.300 0.163 0.000 1.328 104 I CB 0.876 38.964 38.000 0.148 0.000 1.404 104 I HN 0.156 nan 8.210 nan 0.000 0.618 105 S N 1.954 117.742 115.700 0.147 0.000 2.615 105 S HA 0.517 4.987 4.470 -0.000 0.000 0.269 105 S C -0.222 174.411 174.600 0.054 0.000 1.161 105 S CA -0.898 57.367 58.200 0.108 0.000 0.817 105 S CB 1.469 64.732 63.200 0.105 0.000 1.131 105 S HN 0.692 nan 8.310 nan 0.000 0.467 106 L N 1.837 123.084 121.223 0.039 0.000 2.741 106 L HA 0.452 4.792 4.340 -0.000 0.000 0.237 106 L C 0.464 177.339 176.870 0.007 0.000 1.178 106 L CA -0.001 54.837 54.840 -0.003 0.000 0.973 106 L CB 0.467 42.532 42.059 0.009 0.000 1.255 106 L HN 0.487 nan 8.230 nan 0.000 0.498 107 S N -0.659 115.058 115.700 0.028 0.000 2.565 107 S HA 0.767 5.237 4.470 -0.000 0.000 0.269 107 S C -0.299 174.329 174.600 0.046 0.000 1.153 107 S CA 0.254 58.471 58.200 0.029 0.000 0.835 107 S CB 1.836 65.050 63.200 0.023 0.000 1.122 107 S HN 0.473 nan 8.310 nan 0.000 0.462 108 G N 3.043 111.868 108.800 0.042 0.000 2.548 108 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.208 108 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.208 108 G C -0.147 174.809 174.900 0.093 0.000 1.308 108 G CA 0.376 45.503 45.100 0.044 0.000 0.924 108 G HN 0.685 nan 8.290 nan 0.000 0.540 109 D N -0.516 119.944 120.400 0.099 0.000 2.269 109 D HA 0.045 4.685 4.640 -0.000 0.000 0.208 109 D C 1.787 178.327 176.300 0.399 0.000 0.963 109 D CA 1.098 55.215 54.000 0.196 0.000 0.864 109 D CB -0.163 40.730 40.800 0.156 0.000 0.936 109 D HN 0.556 nan 8.370 nan 0.000 0.505 110 H N -1.078 118.076 119.070 0.141 0.000 2.538 110 H HA 0.154 4.710 4.556 -0.000 0.000 0.286 110 H C 0.392 175.871 175.328 0.252 0.000 1.035 110 H CA -0.762 55.412 56.048 0.209 0.000 1.169 110 H CB 0.220 30.035 29.762 0.088 0.000 1.417 110 H HN 0.068 nan 8.280 nan 0.000 0.567 111 C N 2.085 121.546 119.300 0.268 0.000 2.653 111 C HA 0.055 4.515 4.460 -0.000 0.000 0.421 111 C C 2.045 177.031 174.990 -0.007 0.000 1.334 111 C CA -0.261 58.817 59.018 0.101 0.000 1.885 111 C CB -0.991 26.771 27.740 0.036 0.000 2.645 111 C HN 0.691 nan 8.230 nan 0.000 0.601 112 I N 3.692 124.211 120.570 -0.085 0.000 4.018 112 I HA 0.382 4.552 4.170 -0.000 0.000 0.337 112 I C 0.364 176.320 176.117 -0.268 0.000 1.327 112 I CA -0.127 61.043 61.300 -0.217 0.000 1.100 112 I CB -0.285 37.596 38.000 -0.198 0.000 1.025 112 I HN 0.473 nan 8.210 nan 0.000 0.396 113 I N 3.259 123.702 120.570 -0.211 0.000 2.648 113 I HA 0.235 4.405 4.170 -0.000 0.000 0.284 113 I C 1.518 177.537 176.117 -0.163 0.000 1.153 113 I CA 1.325 62.509 61.300 -0.193 0.000 1.426 113 I CB 0.740 38.660 38.000 -0.133 0.000 1.381 113 I HN 0.508 nan 8.210 nan 0.000 0.571 114 G N 4.784 113.498 108.800 -0.143 0.000 2.176 114 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.253 114 G C 0.411 175.237 174.900 -0.124 0.000 0.979 114 G CA -0.214 44.821 45.100 -0.109 0.000 0.641 114 G HN 0.604 nan 8.290 nan 0.000 0.530 115 R N -0.586 119.805 120.500 -0.181 0.000 2.867 115 R HA 0.722 5.062 4.340 -0.000 0.000 0.227 115 R C -0.658 175.567 176.300 -0.125 0.000 1.372 115 R CA -0.411 55.577 56.100 -0.185 0.000 1.083 115 R CB 0.562 30.658 30.300 -0.341 0.000 1.596 115 R HN 0.103 nan 8.270 nan 0.000 0.522 116 T N 1.624 116.128 114.554 -0.083 0.000 2.797 116 T HA 0.294 4.644 4.350 -0.000 0.000 0.279 116 T C -0.814 173.860 174.700 -0.043 0.000 0.991 116 T CA -0.606 61.461 62.100 -0.056 0.000 0.979 116 T CB 1.133 69.975 68.868 -0.043 0.000 0.943 116 T HN 0.155 nan 8.240 nan 0.000 0.444 117 L N 5.164 126.358 121.223 -0.047 0.000 2.305 117 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 117 L C -0.897 175.927 176.870 -0.076 0.000 1.085 117 L CA -0.045 54.759 54.840 -0.060 0.000 0.813 117 L CB 0.750 42.803 42.059 -0.010 0.000 1.157 117 L HN 0.425 nan 8.230 nan 0.000 0.436 118 V N 5.738 125.599 119.914 -0.089 0.000 2.588 118 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 118 V C -0.574 175.525 176.094 0.008 0.000 1.042 118 V CA -0.779 61.440 62.300 -0.135 0.000 0.877 118 V CB 1.890 33.487 31.823 -0.377 0.000 0.996 118 V HN 0.565 nan 8.190 nan 0.000 0.425 119 V N 4.796 124.720 119.914 0.017 0.000 2.581 119 V HA 0.624 4.744 4.120 -0.000 0.000 0.303 119 V C -0.485 175.605 176.094 -0.007 0.000 1.041 119 V CA -0.166 62.224 62.300 0.151 0.000 0.907 119 V CB 1.590 33.498 31.823 0.143 0.000 0.994 119 V HN 0.930 nan 8.190 nan 0.000 0.442 120 H N 3.179 122.319 119.070 0.117 0.000 2.693 120 H HA 0.352 4.908 4.556 -0.000 0.000 0.348 120 H C 0.495 175.949 175.328 0.209 0.000 1.222 120 H CA -0.238 55.895 56.048 0.142 0.000 1.270 120 H CB 2.135 32.002 29.762 0.174 0.000 1.798 120 H HN 0.805 nan 8.280 nan 0.000 0.592 121 E N 0.976 121.376 120.200 0.333 0.000 2.028 121 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 121 E C -0.230 176.551 176.600 0.301 0.000 0.988 121 E CA 1.167 57.737 56.400 0.283 0.000 0.799 121 E CB 0.367 30.179 29.700 0.186 0.000 0.755 121 E HN 0.417 nan 8.360 nan 0.000 0.447 122 K N -0.516 120.012 120.400 0.214 0.000 2.354 122 K HA 0.550 4.870 4.320 -0.000 0.000 0.238 122 K C -0.597 176.028 176.600 0.040 0.000 1.068 122 K CA -0.591 55.744 56.287 0.081 0.000 0.925 122 K CB 1.291 33.830 32.500 0.066 0.000 1.286 122 K HN 0.028 nan 8.250 nan 0.000 0.500 123 A N 1.185 123.991 122.820 -0.024 0.000 2.462 123 A HA 0.024 4.344 4.320 -0.000 0.000 0.243 123 A C -0.347 177.265 177.584 0.047 0.000 1.076 123 A CA -0.020 52.009 52.037 -0.013 0.000 0.773 123 A CB 0.047 19.029 19.000 -0.031 0.000 1.010 123 A HN 0.643 nan 8.150 nan 0.000 0.493 124 D N 1.462 121.910 120.400 0.081 0.000 2.316 124 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 124 D C 0.211 176.593 176.300 0.136 0.000 1.171 124 D CA -0.244 53.850 54.000 0.157 0.000 0.856 124 D CB 0.980 41.933 40.800 0.255 0.000 1.090 124 D HN 0.534 nan 8.370 nan 0.000 0.476 125 D N 4.114 124.592 120.400 0.130 0.000 2.352 125 D HA -0.090 4.550 4.640 -0.000 0.000 0.232 125 D C 1.265 177.620 176.300 0.091 0.000 1.055 125 D CA -0.094 53.960 54.000 0.089 0.000 0.891 125 D CB -0.486 40.353 40.800 0.066 0.000 0.897 125 D HN 0.565 nan 8.370 nan 0.000 0.529 126 L N -1.448 119.852 121.223 0.129 0.000 4.232 126 L HA -0.260 4.080 4.340 -0.000 0.000 0.415 126 L C 1.355 178.194 176.870 -0.051 0.000 1.168 126 L CA 0.326 55.174 54.840 0.013 0.000 0.966 126 L CB -2.060 39.996 42.059 -0.005 0.000 2.052 126 L HN 0.473 nan 8.230 nan 0.000 0.887 127 G N -0.874 107.979 108.800 0.088 0.000 2.143 127 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.249 127 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.249 127 G C 0.568 175.483 174.900 0.024 0.000 0.981 127 G CA 0.549 45.700 45.100 0.085 0.000 0.665 127 G HN 0.338 nan 8.290 nan 0.000 0.528 128 K N 0.534 120.947 120.400 0.022 0.000 2.514 128 K HA 0.339 4.659 4.320 -0.000 0.000 0.207 128 K C 2.086 178.695 176.600 0.015 0.000 1.035 128 K CA 0.433 56.724 56.287 0.007 0.000 1.113 128 K CB 0.364 32.863 32.500 -0.002 0.000 0.846 128 K HN 0.347 nan 8.250 nan 0.000 0.491 129 G N 1.577 110.393 108.800 0.027 0.000 2.459 129 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.217 129 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.217 129 G C 0.942 175.849 174.900 0.013 0.000 1.183 129 G CA 1.049 46.162 45.100 0.023 0.000 0.776 129 G HN 0.456 nan 8.290 nan 0.000 0.552 130 G N -0.700 108.106 108.800 0.010 0.000 2.215 130 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.198 130 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.198 130 G C -0.260 174.643 174.900 0.005 0.000 1.047 130 G CA 0.439 45.542 45.100 0.006 0.000 0.747 130 G HN 1.549 nan 8.290 nan 0.000 0.495 131 N N -1.309 117.395 118.700 0.006 0.000 2.493 131 N HA 0.387 5.127 4.740 -0.000 0.000 0.279 131 N C 0.630 176.141 175.510 0.000 0.000 1.082 131 N CA -0.042 53.010 53.050 0.003 0.000 0.963 131 N CB 1.256 39.746 38.487 0.004 0.000 1.627 131 N HN -0.014 nan 8.380 nan 0.000 0.499 132 E N 1.035 121.234 120.200 -0.002 0.000 2.279 132 E HA -0.353 3.997 4.350 -0.000 0.000 0.205 132 E C 0.582 177.175 176.600 -0.012 0.000 1.028 132 E CA 1.766 58.162 56.400 -0.006 0.000 0.830 132 E CB 0.274 29.970 29.700 -0.006 0.000 0.736 132 E HN 0.758 nan 8.360 nan 0.000 0.478 133 E N 0.183 120.374 120.200 -0.015 0.000 2.158 133 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 133 E C 1.951 178.527 176.600 -0.040 0.000 0.982 133 E CA 1.041 57.422 56.400 -0.032 0.000 0.823 133 E CB -0.397 29.287 29.700 -0.027 0.000 0.766 133 E HN 0.162 nan 8.360 nan 0.000 0.468 134 S N -0.598 115.096 115.700 -0.010 0.000 2.392 134 S HA -0.209 4.261 4.470 -0.000 0.000 0.232 134 S C 1.924 176.554 174.600 0.050 0.000 1.041 134 S CA 2.142 60.353 58.200 0.020 0.000 1.026 134 S CB -0.775 62.446 63.200 0.035 0.000 0.845 134 S HN 0.579 nan 8.310 nan 0.000 0.465 135 T N -2.521 112.048 114.554 0.024 0.000 3.160 135 T HA 0.253 4.603 4.350 -0.000 0.000 0.257 135 T C 1.273 175.994 174.700 0.034 0.000 1.147 135 T CA 0.553 62.672 62.100 0.032 0.000 1.064 135 T CB -0.001 68.872 68.868 0.008 0.000 0.949 135 T HN 0.401 nan 8.240 nan 0.000 0.526 136 K N 0.631 121.005 120.400 -0.043 0.000 2.354 136 K HA 0.170 4.490 4.320 -0.000 0.000 0.210 136 K C 2.135 178.474 176.600 -0.435 0.000 1.184 136 K CA 0.876 57.096 56.287 -0.110 0.000 0.880 136 K CB 0.481 32.897 32.500 -0.140 0.000 1.328 136 K HN 0.339 nan 8.250 nan 0.000 0.466 137 T N -2.623 111.622 114.554 -0.515 0.000 3.040 137 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 137 T C 1.179 175.543 174.700 -0.560 0.000 1.005 137 T CA 0.381 62.088 62.100 -0.654 0.000 0.906 137 T CB 0.815 69.501 68.868 -0.303 0.000 1.082 137 T HN 0.326 nan 8.240 nan 0.000 0.531 138 G N 2.817 111.358 108.800 -0.433 0.000 2.233 138 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.270 138 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.270 138 G C 0.449 175.359 174.900 0.016 0.000 1.011 138 G CA 0.286 45.384 45.100 -0.004 0.000 0.762 138 G HN 0.709 nan 8.290 nan 0.000 0.511 139 N N -2.537 116.145 118.700 -0.031 0.000 2.725 139 N HA -0.286 4.454 4.740 -0.000 0.000 0.249 139 N C 1.402 176.926 175.510 0.024 0.000 1.103 139 N CA 1.374 54.426 53.050 0.003 0.000 0.707 139 N CB -1.344 37.155 38.487 0.019 0.000 1.043 139 N HN 1.455 nan 8.380 nan 0.000 0.553 140 A N -0.023 122.800 122.820 0.006 0.000 2.206 140 A HA 0.416 4.736 4.320 -0.000 0.000 0.211 140 A C 1.567 179.214 177.584 0.106 0.000 1.158 140 A CA 1.685 53.732 52.037 0.016 0.000 0.761 140 A CB -0.181 18.735 19.000 -0.140 0.000 0.801 140 A HN 1.170 nan 8.150 nan 0.000 0.473 141 G N -0.452 108.422 108.800 0.122 0.000 2.593 141 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.237 141 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.237 141 G C 0.374 175.451 174.900 0.295 0.000 1.312 141 G CA 0.313 45.516 45.100 0.173 0.000 0.896 141 G HN 1.763 nan 8.290 nan 0.000 0.574 142 S N -0.223 115.608 115.700 0.217 0.000 2.589 142 S HA 0.524 4.993 4.470 -0.000 0.000 0.265 142 S C 0.552 175.247 174.600 0.157 0.000 1.342 142 S CA 0.424 58.730 58.200 0.177 0.000 1.005 142 S CB 0.780 64.037 63.200 0.097 0.000 0.909 142 S HN 0.819 nan 8.310 nan 0.000 0.555 143 R N 1.656 122.154 120.500 -0.004 0.000 2.210 143 R HA 0.325 4.665 4.340 -0.000 0.000 0.338 143 R C 0.417 176.641 176.300 -0.127 0.000 1.062 143 R CA -0.282 55.682 56.100 -0.225 0.000 0.902 143 R CB 0.292 30.448 30.300 -0.240 0.000 1.050 143 R HN 0.654 nan 8.270 nan 0.000 0.461 144 L N 1.328 122.484 121.223 -0.113 0.000 2.298 144 L HA 0.267 4.607 4.340 -0.000 0.000 0.209 144 L C 0.816 177.640 176.870 -0.076 0.000 1.084 144 L CA 0.374 55.173 54.840 -0.068 0.000 0.816 144 L CB 0.118 42.141 42.059 -0.060 0.000 0.967 144 L HN 0.599 nan 8.230 nan 0.000 0.460 145 A N -0.580 122.186 122.820 -0.091 0.000 2.594 145 A HA 0.640 4.960 4.320 -0.000 0.000 0.295 145 A C -1.146 176.390 177.584 -0.079 0.000 1.071 145 A CA -0.601 51.394 52.037 -0.069 0.000 0.685 145 A CB 1.441 20.411 19.000 -0.049 0.000 1.285 145 A HN 0.239 nan 8.150 nan 0.000 0.405 146 C N -0.629 118.631 119.300 -0.065 0.000 3.288 146 C HA 1.043 5.503 4.460 -0.000 0.000 0.318 146 C C 0.044 175.009 174.990 -0.041 0.000 1.356 146 C CA 0.035 59.010 59.018 -0.072 0.000 1.359 146 C CB 1.222 28.889 27.740 -0.121 0.000 1.688 146 C HN 2.315 nan 8.230 nan 0.000 0.467 147 G N 0.373 109.154 108.800 -0.031 0.000 2.718 147 G HA2 0.625 4.585 3.960 -0.000 0.000 0.295 147 G HA3 0.625 4.585 3.960 -0.000 0.000 0.295 147 G C -1.519 173.366 174.900 -0.025 0.000 1.421 147 G CA -0.531 44.558 45.100 -0.019 0.000 0.902 147 G HN 1.234 nan 8.290 nan 0.000 0.501 148 V N 1.650 121.547 119.914 -0.028 0.000 2.555 148 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 148 V C 0.519 176.583 176.094 -0.050 0.000 1.044 148 V CA -0.218 62.057 62.300 -0.042 0.000 1.026 148 V CB 1.157 32.959 31.823 -0.036 0.000 0.981 148 V HN 0.531 nan 8.190 nan 0.000 0.480 149 I N 4.490 125.005 120.570 -0.093 0.000 2.379 149 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 149 I C 0.952 176.992 176.117 -0.129 0.000 1.063 149 I CA 0.535 61.751 61.300 -0.140 0.000 1.351 149 I CB 0.702 38.516 38.000 -0.310 0.000 1.410 149 I HN 0.731 nan 8.210 nan 0.000 0.505 150 G N 6.631 115.382 108.800 -0.082 0.000 2.432 150 G HA2 0.662 4.622 3.960 -0.000 0.000 0.331 150 G HA3 0.662 4.622 3.960 -0.000 0.000 0.331 150 G C -0.412 174.458 174.900 -0.050 0.000 1.170 150 G CA -0.798 44.267 45.100 -0.058 0.000 0.943 150 G HN 0.474 nan 8.290 nan 0.000 0.483 151 I N 1.218 121.764 120.570 -0.039 0.000 2.618 151 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 151 I C 0.885 177.000 176.117 -0.003 0.000 1.146 151 I CA 0.105 61.392 61.300 -0.022 0.000 1.425 151 I CB 1.051 39.041 38.000 -0.017 0.000 1.383 151 I HN 0.485 nan 8.210 nan 0.000 0.562 152 A N 6.344 129.172 122.820 0.012 0.000 2.354 152 A HA 0.487 4.807 4.320 -0.000 0.000 0.321 152 A C -0.297 177.306 177.584 0.032 0.000 1.125 152 A CA -0.612 51.438 52.037 0.023 0.000 0.799 152 A CB 1.449 20.468 19.000 0.031 0.000 1.293 152 A HN 0.751 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481