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 1mfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE DATA SEQUENCE EDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEQSTKTGNA 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 0.000 177.616 177.584 0.054 0.000 1.274 1 A CA 0.000 52.069 52.037 0.054 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 T N 1.764 116.354 114.554 0.061 0.000 2.859 2 T HA 0.687 5.037 4.350 0.000 0.000 0.281 2 T C -0.530 174.215 174.700 0.076 0.000 1.005 2 T CA -0.265 61.867 62.100 0.053 0.000 1.025 2 T CB 1.233 70.122 68.868 0.035 0.000 0.977 2 T HN 0.576 nan 8.240 nan 0.000 0.458 3 K N 1.254 121.693 120.400 0.064 0.000 2.371 3 K HA 0.868 5.188 4.320 0.000 0.000 0.251 3 K C -0.935 175.690 176.600 0.041 0.000 0.934 3 K CA -0.599 55.737 56.287 0.083 0.000 0.798 3 K CB 2.328 34.885 32.500 0.094 0.000 1.204 3 K HN 0.718 nan 8.250 nan 0.000 0.427 4 A N 1.083 123.936 122.820 0.055 0.000 2.566 4 A HA 0.856 5.176 4.320 0.000 0.000 0.292 4 A C -1.440 176.195 177.584 0.086 0.000 1.112 4 A CA -0.752 51.286 52.037 0.003 0.000 0.707 4 A CB 1.473 20.375 19.000 -0.163 0.000 1.302 4 A HN 0.342 nan 8.150 nan 0.000 0.409 5 V N -0.028 119.910 119.914 0.039 0.000 2.760 5 V HA 0.766 4.886 4.120 0.000 0.000 0.309 5 V C -0.040 176.087 176.094 0.054 0.000 1.077 5 V CA -0.190 62.144 62.300 0.057 0.000 0.910 5 V CB 1.766 33.586 31.823 -0.006 0.000 1.008 5 V HN 1.580 nan 8.190 nan 0.000 0.424 6 A N 3.694 126.586 122.820 0.120 0.000 2.330 6 A HA 0.845 5.165 4.320 0.000 0.000 0.313 6 A C -0.904 176.698 177.584 0.030 0.000 1.124 6 A CA -0.555 51.523 52.037 0.070 0.000 0.774 6 A CB 1.600 20.682 19.000 0.137 0.000 1.198 6 A HN 0.716 nan 8.150 nan 0.000 0.465 7 V N 4.348 124.262 119.914 -0.000 0.000 2.333 7 V HA 0.248 4.368 4.120 0.000 0.000 0.274 7 V C -0.056 176.030 176.094 -0.014 0.000 1.028 7 V CA -0.147 62.147 62.300 -0.010 0.000 0.851 7 V CB 0.735 32.549 31.823 -0.016 0.000 1.000 7 V HN 0.750 nan 8.190 nan 0.000 0.456 8 L N 6.390 127.607 121.223 -0.010 0.000 2.290 8 L HA 0.536 4.876 4.340 0.000 0.000 0.284 8 L C 0.102 176.955 176.870 -0.028 0.000 1.078 8 L CA 0.010 54.839 54.840 -0.019 0.000 0.815 8 L CB 0.676 42.733 42.059 -0.004 0.000 1.162 8 L HN 0.628 nan 8.230 nan 0.000 0.435 9 K N 1.704 122.082 120.400 -0.036 0.000 2.533 9 K HA 0.826 5.146 4.320 0.000 0.000 0.272 9 K C -0.389 176.186 176.600 -0.041 0.000 0.985 9 K CA -0.812 55.454 56.287 -0.035 0.000 0.876 9 K CB 2.338 34.821 32.500 -0.029 0.000 1.452 9 K HN 0.618 nan 8.250 nan 0.000 0.439 10 G N -0.463 108.316 108.800 -0.036 0.000 2.815 10 G HA2 0.189 4.150 3.960 0.000 0.000 0.305 10 G HA3 0.189 4.150 3.960 0.000 0.000 0.305 10 G C -0.828 174.056 174.900 -0.025 0.000 1.277 10 G CA -0.444 44.634 45.100 -0.035 0.000 0.795 10 G HN 0.505 nan 8.290 nan 0.000 0.528 11 D N -0.250 120.138 120.400 -0.020 0.000 2.348 11 D HA 0.175 4.815 4.640 0.000 0.000 0.211 11 D C 1.361 177.654 176.300 -0.012 0.000 0.998 11 D CA 0.903 54.895 54.000 -0.014 0.000 0.873 11 D CB 0.778 41.573 40.800 -0.009 0.000 0.925 11 D HN 0.411 nan 8.370 nan 0.000 0.524 12 G N 0.896 109.688 108.800 -0.014 0.000 2.990 12 G HA2 0.327 4.287 3.960 0.000 0.000 0.208 12 G HA3 0.327 4.287 3.960 0.000 0.000 0.208 12 G C -1.771 173.119 174.900 -0.018 0.000 1.334 12 G CA -0.553 44.540 45.100 -0.013 0.000 1.024 12 G HN -0.124 nan 8.290 nan 0.000 0.574 13 P HA 0.165 nan 4.420 nan 0.000 0.255 13 P C -0.016 177.263 177.300 -0.034 0.000 1.248 13 P CA 0.001 63.087 63.100 -0.023 0.000 0.807 13 P CB 0.388 32.076 31.700 -0.020 0.000 1.150 14 V N 2.988 122.876 119.914 -0.043 0.000 2.455 14 V HA 0.165 4.286 4.120 0.000 0.000 0.273 14 V C 0.516 176.581 176.094 -0.049 0.000 1.045 14 V CA 0.243 62.507 62.300 -0.059 0.000 0.976 14 V CB 0.348 32.124 31.823 -0.078 0.000 0.993 14 V HN 0.302 nan 8.190 nan 0.000 0.475 15 Q N 4.001 123.773 119.800 -0.048 0.000 2.522 15 Q HA 0.833 5.173 4.340 0.000 0.000 0.285 15 Q C -0.596 175.383 176.000 -0.035 0.000 0.982 15 Q CA -0.866 54.915 55.803 -0.037 0.000 0.805 15 Q CB 2.768 31.489 28.738 -0.029 0.000 1.457 15 Q HN 0.828 nan 8.270 nan 0.000 0.394 16 G N 0.644 109.428 108.800 -0.027 0.000 2.368 16 G HA2 0.447 4.407 3.960 0.000 0.000 0.293 16 G HA3 0.447 4.407 3.960 0.000 0.000 0.293 16 G C -1.766 173.120 174.900 -0.023 0.000 1.467 16 G CA -0.942 44.142 45.100 -0.027 0.000 0.804 16 G HN 0.548 nan 8.290 nan 0.000 0.535 17 I N 1.410 121.960 120.570 -0.033 0.000 2.355 17 I HA 0.383 4.553 4.170 0.000 0.000 0.288 17 I C -0.520 175.542 176.117 -0.092 0.000 0.999 17 I CA -0.795 60.478 61.300 -0.045 0.000 1.163 17 I CB 1.514 39.492 38.000 -0.038 0.000 1.316 17 I HN 0.146 nan 8.210 nan 0.000 0.454 18 I N 5.614 126.126 120.570 -0.098 0.000 2.378 18 I HA 0.341 4.511 4.170 0.000 0.000 0.291 18 I C -0.210 175.699 176.117 -0.346 0.000 0.992 18 I CA -0.629 60.540 61.300 -0.218 0.000 1.154 18 I CB 1.216 39.162 38.000 -0.089 0.000 1.315 18 I HN 0.518 nan 8.210 nan 0.000 0.448 19 N N 5.346 123.586 118.700 -0.768 0.000 2.456 19 N HA 0.660 5.400 4.740 0.000 0.000 0.296 19 N C -1.218 173.606 175.510 -1.143 0.000 1.102 19 N CA -0.135 52.324 53.050 -0.985 0.000 0.924 19 N CB 1.346 38.775 38.487 -1.765 0.000 1.186 19 N HN 0.215 nan 8.380 nan 0.000 0.492 20 F N -0.051 119.563 119.950 -0.559 0.000 2.565 20 F HA 0.478 5.005 4.527 -0.000 0.000 0.313 20 F C 0.122 175.880 175.800 -0.071 0.000 1.091 20 F CA -0.767 57.086 58.000 -0.246 0.000 0.915 20 F CB 1.949 40.886 39.000 -0.105 0.000 1.208 20 F HN 0.304 nan 8.300 nan 0.000 0.453 21 E N 1.815 122.205 120.200 0.315 0.000 2.321 21 E HA 0.323 4.673 4.350 0.000 0.000 0.278 21 E C -1.862 174.882 176.600 0.239 0.000 0.902 21 E CA -0.699 55.882 56.400 0.302 0.000 0.758 21 E CB 2.167 32.113 29.700 0.410 0.000 1.213 21 E HN 0.721 nan 8.360 nan 0.000 0.426 22 Q N 4.224 124.125 119.800 0.169 0.000 2.337 22 Q HA 0.271 4.611 4.340 0.000 0.000 0.264 22 Q C -0.181 175.878 176.000 0.097 0.000 1.007 22 Q CA -0.365 55.515 55.803 0.128 0.000 0.727 22 Q CB 1.187 29.992 28.738 0.111 0.000 1.256 22 Q HN 0.559 nan 8.270 nan 0.000 0.467 23 K N 1.606 122.058 120.400 0.087 0.000 2.155 23 K HA 0.008 4.328 4.320 0.000 0.000 0.203 23 K C -0.194 176.437 176.600 0.052 0.000 1.052 23 K CA 0.982 57.308 56.287 0.065 0.000 0.948 23 K CB 0.412 32.946 32.500 0.056 0.000 0.728 23 K HN 0.565 nan 8.250 nan 0.000 0.448 24 E N -0.424 119.807 120.200 0.051 0.000 2.312 24 E HA 0.089 4.439 4.350 0.000 0.000 0.267 24 E C 0.290 176.916 176.600 0.043 0.000 0.894 24 E CA -0.248 56.177 56.400 0.041 0.000 0.773 24 E CB 1.888 31.610 29.700 0.036 0.000 1.241 24 E HN -0.025 nan 8.360 nan 0.000 0.432 25 S N 1.403 117.123 115.700 0.034 0.000 2.419 25 S HA -0.178 4.292 4.470 0.000 0.000 0.233 25 S C 0.988 175.611 174.600 0.038 0.000 1.016 25 S CA 1.370 59.590 58.200 0.033 0.000 0.974 25 S CB -0.325 62.889 63.200 0.022 0.000 0.786 25 S HN 0.620 nan 8.310 nan 0.000 0.492 26 N N 1.112 119.835 118.700 0.038 0.000 2.351 26 N HA 0.335 5.075 4.740 0.000 0.000 0.254 26 N C 0.153 175.691 175.510 0.046 0.000 1.241 26 N CA -0.024 53.051 53.050 0.042 0.000 0.883 26 N CB 0.057 38.564 38.487 0.033 0.000 1.202 26 N HN 0.374 nan 8.380 nan 0.000 0.512 27 G N 0.527 109.358 108.800 0.052 0.000 2.552 27 G HA2 0.572 4.532 3.960 0.000 0.000 0.318 27 G HA3 0.572 4.532 3.960 0.000 0.000 0.318 27 G C -2.753 172.188 174.900 0.069 0.000 1.240 27 G CA -1.560 43.572 45.100 0.055 0.000 1.002 27 G HN 0.075 nan 8.290 nan 0.000 0.493 28 P HA 0.200 nan 4.420 nan 0.000 0.269 28 P C -0.491 176.875 177.300 0.111 0.000 1.215 28 P CA -0.168 62.984 63.100 0.087 0.000 0.780 28 P CB 1.241 32.987 31.700 0.076 0.000 0.898 29 V N 3.178 123.174 119.914 0.137 0.000 2.394 29 V HA 0.272 4.393 4.120 0.000 0.000 0.282 29 V C 0.666 176.876 176.094 0.193 0.000 1.031 29 V CA -0.438 61.972 62.300 0.183 0.000 0.881 29 V CB 0.975 32.931 31.823 0.221 0.000 0.982 29 V HN 0.439 nan 8.190 nan 0.000 0.451 30 K N 3.379 123.918 120.400 0.231 0.000 2.159 30 K HA 0.774 5.094 4.320 0.000 0.000 0.266 30 K C -1.243 175.537 176.600 0.300 0.000 0.975 30 K CA -0.596 55.849 56.287 0.263 0.000 0.865 30 K CB 2.137 34.795 32.500 0.263 0.000 1.087 30 K HN 0.468 nan 8.250 nan 0.000 0.446 31 V N 3.082 123.124 119.914 0.212 0.000 2.638 31 V HA 0.564 4.684 4.120 0.000 0.000 0.306 31 V C -1.188 174.977 176.094 0.118 0.000 1.052 31 V CA -0.903 61.339 62.300 -0.097 0.000 0.885 31 V CB 0.838 32.527 31.823 -0.223 0.000 0.999 31 V HN 0.979 nan 8.190 nan 0.000 0.424 32 W N 2.876 124.052 121.300 -0.207 0.000 3.074 32 W HA 0.959 5.619 4.660 -0.000 0.000 0.332 32 W C -0.149 176.292 176.519 -0.132 0.000 1.253 32 W CA -0.323 56.938 57.345 -0.140 0.000 1.180 32 W CB 1.288 30.695 29.460 -0.089 0.000 1.445 32 W HN 1.131 nan 8.180 nan 0.000 0.573 33 G N 0.255 109.103 108.800 0.080 0.000 2.362 33 G HA2 0.441 4.401 3.960 0.000 0.000 0.288 33 G HA3 0.441 4.401 3.960 0.000 0.000 0.288 33 G C -1.686 173.204 174.900 -0.016 0.000 1.305 33 G CA -0.641 44.455 45.100 -0.007 0.000 0.910 33 G HN 0.839 nan 8.290 nan 0.000 0.518 34 S N -0.762 114.919 115.700 -0.031 0.000 2.542 34 S HA 0.786 5.256 4.470 0.000 0.000 0.293 34 S C -0.395 174.167 174.600 -0.062 0.000 1.089 34 S CA -0.538 57.634 58.200 -0.047 0.000 0.961 34 S CB 1.476 64.663 63.200 -0.022 0.000 1.062 34 S HN 0.641 nan 8.310 nan 0.000 0.483 35 I N 2.893 123.413 120.570 -0.082 0.000 2.433 35 I HA 0.444 4.614 4.170 0.000 0.000 0.292 35 I C -0.023 176.048 176.117 -0.077 0.000 1.001 35 I CA -0.761 60.490 61.300 -0.081 0.000 1.119 35 I CB 1.718 39.654 38.000 -0.107 0.000 1.289 35 I HN 0.583 nan 8.210 nan 0.000 0.438 36 K N 3.256 123.617 120.400 -0.064 0.000 2.280 36 K HA 0.824 5.144 4.320 0.000 0.000 0.234 36 K C 0.655 177.214 176.600 -0.067 0.000 1.028 36 K CA -0.354 55.900 56.287 -0.056 0.000 0.882 36 K CB 1.694 34.171 32.500 -0.037 0.000 1.194 36 K HN 0.734 nan 8.250 nan 0.000 0.458 37 G N -0.011 108.756 108.800 -0.056 0.000 2.159 37 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 37 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 37 G C -0.233 174.624 174.900 -0.072 0.000 0.977 37 G CA 0.242 45.311 45.100 -0.052 0.000 0.652 37 G HN 0.366 nan 8.290 nan 0.000 0.531 38 L N 1.482 122.641 121.223 -0.107 0.000 2.379 38 L HA 0.584 4.924 4.340 0.000 0.000 0.269 38 L C 1.551 178.405 176.870 -0.026 0.000 1.084 38 L CA -0.324 54.411 54.840 -0.175 0.000 0.802 38 L CB 1.136 42.968 42.059 -0.379 0.000 1.175 38 L HN 0.344 nan 8.230 nan 0.000 0.448 39 T N -1.682 112.920 114.554 0.081 0.000 2.900 39 T HA 0.082 4.432 4.350 0.000 0.000 0.307 39 T C 0.034 174.878 174.700 0.240 0.000 1.065 39 T CA -0.744 61.452 62.100 0.161 0.000 1.105 39 T CB 0.868 69.842 68.868 0.177 0.000 0.979 39 T HN 0.634 nan 8.240 nan 0.000 0.544 40 E N 0.847 121.122 120.200 0.124 0.000 2.452 40 E HA 0.405 4.755 4.350 0.000 0.000 0.261 40 E C 0.769 177.420 176.600 0.084 0.000 0.987 40 E CA 0.725 57.182 56.400 0.096 0.000 0.926 40 E CB -0.502 29.227 29.700 0.049 0.000 0.934 40 E HN 1.138 nan 8.360 nan 0.000 0.452 41 G N 2.544 111.387 108.800 0.071 0.000 2.362 41 G HA2 -0.155 3.805 3.960 0.000 0.000 0.517 41 G HA3 -0.155 3.805 3.960 0.000 0.000 0.517 41 G C -0.932 173.944 174.900 -0.040 0.000 1.256 41 G CA -0.587 44.509 45.100 -0.007 0.000 1.027 41 G HN 0.558 nan 8.290 nan 0.000 0.491 42 L N 1.296 122.439 121.223 -0.133 0.000 2.371 42 L HA 0.529 4.869 4.340 0.000 0.000 0.272 42 L C 0.172 176.840 176.870 -0.338 0.000 1.124 42 L CA -0.564 54.210 54.840 -0.109 0.000 0.816 42 L CB 0.918 42.940 42.059 -0.062 0.000 1.129 42 L HN 0.556 nan 8.230 nan 0.000 0.448 43 H N 1.688 120.784 119.070 0.044 0.000 2.782 43 H HA 0.211 4.767 4.556 0.000 0.000 0.347 43 H C 0.004 175.392 175.328 0.100 0.000 1.038 43 H CA -0.640 55.453 56.048 0.075 0.000 1.255 43 H CB 1.991 31.787 29.762 0.056 0.000 1.623 43 H HN 0.760 nan 8.280 nan 0.000 0.525 44 G N 1.636 110.569 108.800 0.222 0.000 2.484 44 G HA2 0.177 4.137 3.960 0.000 0.000 0.235 44 G HA3 0.177 4.137 3.960 0.000 0.000 0.235 44 G C -0.927 174.013 174.900 0.068 0.000 1.282 44 G CA 0.175 45.350 45.100 0.124 0.000 0.857 44 G HN 0.412 nan 8.290 nan 0.000 0.571 45 F N 2.368 122.034 119.950 -0.473 0.000 2.831 45 F HA 0.482 5.009 4.527 -0.001 0.000 0.346 45 F C -0.558 175.068 175.800 -0.289 0.000 1.224 45 F CA -0.846 56.986 58.000 -0.280 0.000 1.048 45 F CB 0.982 39.935 39.000 -0.078 0.000 1.339 45 F HN 0.653 nan 8.300 nan 0.000 0.514 46 H N 2.657 121.635 119.070 -0.153 0.000 2.980 46 H HA 0.667 5.223 4.556 -0.000 0.000 0.367 46 H C -1.296 173.965 175.328 -0.112 0.000 1.206 46 H CA -1.467 54.515 56.048 -0.110 0.000 1.126 46 H CB 2.159 31.860 29.762 -0.101 0.000 1.838 46 H HN 0.217 nan 8.280 nan 0.000 0.552 47 V N 2.358 122.340 119.914 0.114 0.000 2.406 47 V HA 0.129 4.249 4.120 0.000 0.000 0.272 47 V C 0.161 176.417 176.094 0.270 0.000 1.043 47 V CA -0.305 62.066 62.300 0.118 0.000 0.915 47 V CB 0.147 32.016 31.823 0.078 0.000 0.988 47 V HN 0.702 nan 8.190 nan 0.000 0.466 48 H N 2.547 121.637 119.070 0.034 0.000 2.525 48 H HA 0.238 4.794 4.556 0.000 0.000 0.340 48 H C 0.805 176.169 175.328 0.060 0.000 1.168 48 H CA -0.553 55.556 56.048 0.102 0.000 1.247 48 H CB 2.335 32.157 29.762 0.101 0.000 1.568 48 H HN 0.738 nan 8.280 nan 0.000 0.536 49 E N 1.291 121.617 120.200 0.211 0.000 2.153 49 E HA -0.153 4.197 4.350 0.000 0.000 0.194 49 E C 0.135 176.774 176.600 0.064 0.000 0.988 49 E CA 0.494 56.998 56.400 0.174 0.000 0.811 49 E CB 0.231 30.021 29.700 0.151 0.000 0.746 49 E HN 0.417 nan 8.360 nan 0.000 0.466 50 E N 0.938 121.182 120.200 0.073 0.000 2.480 50 E HA -0.137 4.213 4.350 0.000 0.000 0.258 50 E C -0.394 176.192 176.600 -0.024 0.000 0.984 50 E CA 0.487 56.904 56.400 0.029 0.000 0.930 50 E CB 0.694 30.418 29.700 0.039 0.000 0.936 50 E HN 0.270 nan 8.360 nan 0.000 0.466 51 E N 1.852 122.035 120.200 -0.028 0.000 2.715 51 E HA 0.224 4.574 4.350 0.000 0.000 0.224 51 E C -0.546 176.034 176.600 -0.034 0.000 0.962 51 E CA -0.364 56.006 56.400 -0.051 0.000 1.145 51 E CB 0.167 29.824 29.700 -0.072 0.000 1.083 51 E HN 0.293 nan 8.360 nan 0.000 0.506 52 D N 1.214 121.603 120.400 -0.020 0.000 2.423 52 D HA 0.144 4.784 4.640 0.000 0.000 0.255 52 D C -0.167 176.121 176.300 -0.021 0.000 1.174 52 D CA -0.399 53.591 54.000 -0.016 0.000 1.008 52 D CB 0.591 41.387 40.800 -0.007 0.000 1.101 52 D HN 0.048 nan 8.370 nan 0.000 0.516 53 N N -0.107 118.582 118.700 -0.018 0.000 3.209 53 N HA 0.075 4.815 4.740 0.000 0.000 0.309 53 N C -0.180 175.320 175.510 -0.016 0.000 1.384 53 N CA -0.351 52.687 53.050 -0.020 0.000 1.173 53 N CB -0.088 38.387 38.487 -0.020 0.000 1.460 53 N HN 0.203 nan 8.380 nan 0.000 0.534 54 T N -2.818 111.728 114.554 -0.014 0.000 2.849 54 T HA 0.569 4.919 4.350 0.000 0.000 0.284 54 T C 0.511 175.202 174.700 -0.014 0.000 1.004 54 T CA -1.072 61.022 62.100 -0.011 0.000 1.021 54 T CB 1.241 70.106 68.868 -0.005 0.000 1.013 54 T HN 0.299 nan 8.240 nan 0.000 0.527 55 A N 1.815 124.628 122.820 -0.011 0.000 2.347 55 A HA 0.627 4.947 4.320 0.000 0.000 0.287 55 A C 1.477 179.051 177.584 -0.016 0.000 1.199 55 A CA 0.004 52.033 52.037 -0.014 0.000 0.851 55 A CB -1.194 17.800 19.000 -0.010 0.000 1.118 55 A HN 1.873 nan 8.150 nan 0.000 0.525 56 G N 1.400 110.187 108.800 -0.023 0.000 2.698 56 G HA2 -0.364 3.596 3.960 0.000 0.000 0.337 56 G HA3 -0.364 3.596 3.960 0.000 0.000 0.337 56 G C 0.815 175.694 174.900 -0.036 0.000 1.286 56 G CA 0.822 45.904 45.100 -0.031 0.000 1.000 56 G HN 1.355 nan 8.290 nan 0.000 0.547 57 C N 1.341 120.617 119.300 -0.039 0.000 2.339 57 C HA 0.539 4.999 4.460 0.000 0.000 0.361 57 C C 2.249 177.229 174.990 -0.016 0.000 1.378 57 C CA 0.582 59.573 59.018 -0.045 0.000 1.763 57 C CB -1.670 26.032 27.740 -0.063 0.000 2.632 57 C HN 0.962 nan 8.230 nan 0.000 0.576 58 T N -3.059 111.490 114.554 -0.007 0.000 2.976 58 T HA -0.025 4.325 4.350 0.000 0.000 0.257 58 T C 1.091 175.802 174.700 0.018 0.000 1.051 58 T CA 1.185 63.289 62.100 0.006 0.000 1.141 58 T CB 0.013 68.882 68.868 0.003 0.000 0.881 58 T HN 0.458 nan 8.240 nan 0.000 0.461 59 S N 0.207 115.918 115.700 0.019 0.000 2.399 59 S HA 0.688 5.158 4.470 0.000 0.000 0.198 59 S C 1.325 175.957 174.600 0.053 0.000 1.294 59 S CA -0.097 58.124 58.200 0.036 0.000 1.237 59 S CB -0.027 63.188 63.200 0.025 0.000 1.286 59 S HN 0.548 nan 8.310 nan 0.000 0.404 60 A N 1.487 124.350 122.820 0.071 0.000 2.019 60 A HA 0.490 4.810 4.320 0.000 0.000 0.219 60 A C 1.693 179.423 177.584 0.242 0.000 1.164 60 A CA 1.157 53.263 52.037 0.116 0.000 0.644 60 A CB -1.264 17.762 19.000 0.043 0.000 0.805 60 A HN 2.027 nan 8.150 nan 0.000 0.449 61 G N -1.435 107.487 108.800 0.204 0.000 2.660 61 G HA2 -0.077 3.883 3.960 0.000 0.000 0.215 61 G HA3 -0.077 3.883 3.960 0.000 0.000 0.215 61 G C -2.556 172.418 174.900 0.123 0.000 1.345 61 G CA -0.322 44.862 45.100 0.141 0.000 0.877 61 G HN 0.529 nan 8.290 nan 0.000 0.549 62 P HA 0.221 nan 4.420 nan 0.000 0.274 62 P C 0.093 177.276 177.300 -0.194 0.000 1.260 62 P CA -0.195 62.814 63.100 -0.151 0.000 0.793 62 P CB 0.212 31.818 31.700 -0.156 0.000 1.048 63 H N -1.089 117.694 119.070 -0.480 0.000 2.852 63 H HA 0.024 4.580 4.556 -0.000 0.000 0.362 63 H C 0.026 175.232 175.328 -0.204 0.000 1.122 63 H CA -0.600 55.191 56.048 -0.427 0.000 1.419 63 H CB 0.053 29.593 29.762 -0.369 0.000 1.401 63 H HN 0.301 nan 8.280 nan 0.000 0.609 64 F N 3.124 123.034 119.950 -0.067 0.000 2.533 64 F HA 0.008 4.535 4.527 0.000 0.000 0.378 64 F C 0.202 175.949 175.800 -0.089 0.000 1.070 64 F CA -0.468 57.496 58.000 -0.059 0.000 1.172 64 F CB -0.083 38.910 39.000 -0.011 0.000 1.085 64 F HN 0.460 nan 8.300 nan 0.000 0.552 65 N N 7.858 126.255 118.700 -0.506 0.000 2.664 65 N HA 0.292 5.032 4.740 0.000 0.000 0.287 65 N C -2.131 173.099 175.510 -0.468 0.000 1.869 65 N CA -1.413 51.365 53.050 -0.453 0.000 0.832 65 N CB 0.504 38.737 38.487 -0.422 0.000 1.293 65 N HN 0.267 nan 8.380 nan 0.000 0.498 66 P HA -0.054 nan 4.420 nan 0.000 0.223 66 P C 0.796 177.840 177.300 -0.427 0.000 1.151 66 P CA 0.741 63.492 63.100 -0.581 0.000 0.787 66 P CB 0.550 31.711 31.700 -0.899 0.000 0.788 67 L N -0.886 120.122 121.223 -0.359 0.000 2.592 67 L HA 0.149 4.489 4.340 0.000 0.000 0.227 67 L C 0.388 177.188 176.870 -0.117 0.000 1.127 67 L CA -0.062 54.652 54.840 -0.209 0.000 0.884 67 L CB -0.637 41.319 42.059 -0.171 0.000 1.065 67 L HN -0.159 nan 8.230 nan 0.000 0.457 68 S N 0.984 116.615 115.700 -0.116 0.000 3.608 68 S HA -0.166 4.304 4.470 0.000 0.000 0.382 68 S C 0.364 174.956 174.600 -0.012 0.000 0.945 68 S CA 0.641 58.805 58.200 -0.060 0.000 1.256 68 S CB -1.151 62.017 63.200 -0.054 0.000 0.913 68 S HN 0.501 nan 8.310 nan 0.000 0.518 69 R N 0.397 120.919 120.500 0.036 0.000 2.797 69 R HA 0.557 4.897 4.340 0.000 0.000 0.251 69 R C 0.176 176.540 176.300 0.108 0.000 1.107 69 R CA -1.064 55.063 56.100 0.045 0.000 1.084 69 R CB 0.941 31.247 30.300 0.010 0.000 1.205 69 R HN 0.182 nan 8.270 nan 0.000 0.515 70 K N 0.551 120.935 120.400 -0.028 0.000 2.090 70 K HA 0.128 4.449 4.320 0.000 0.000 0.250 70 K C -0.236 176.058 176.600 -0.510 0.000 1.004 70 K CA -0.552 55.673 56.287 -0.103 0.000 0.919 70 K CB 0.532 32.988 32.500 -0.072 0.000 1.045 70 K HN 0.428 nan 8.250 nan 0.000 0.471 71 H N -0.540 118.127 119.070 -0.672 0.000 2.732 71 H HA 0.312 4.869 4.556 0.001 0.000 0.351 71 H C -0.080 175.048 175.328 -0.333 0.000 1.090 71 H CA 0.867 56.460 56.048 -0.758 0.000 1.431 71 H CB 0.665 30.242 29.762 -0.308 0.000 1.447 71 H HN 0.667 nan 8.280 nan 0.000 0.582 72 G N 1.809 110.073 108.800 -0.892 0.000 2.687 72 G HA2 0.486 4.446 3.960 0.000 0.000 0.291 72 G HA3 0.486 4.446 3.960 0.000 0.000 0.291 72 G C -0.346 174.249 174.900 -0.507 0.000 1.420 72 G CA -0.542 44.248 45.100 -0.515 0.000 0.796 72 G HN 0.889 nan 8.290 nan 0.000 0.485 73 G N -0.670 108.006 108.800 -0.207 0.000 2.599 73 G HA2 0.504 4.464 3.960 0.000 0.000 0.264 73 G HA3 0.504 4.464 3.960 0.000 0.000 0.264 73 G C -0.779 174.086 174.900 -0.059 0.000 1.200 73 G CA -0.676 44.375 45.100 -0.083 0.000 0.896 73 G HN 0.364 nan 8.290 nan 0.000 0.536 74 P HA -0.058 nan 4.420 nan 0.000 0.218 74 P C 1.146 178.455 177.300 0.015 0.000 1.149 74 P CA 0.979 64.097 63.100 0.030 0.000 0.817 74 P CB 0.307 32.053 31.700 0.076 0.000 0.785 75 K N -0.290 120.116 120.400 0.009 0.000 2.426 75 K HA 0.104 4.424 4.320 0.000 0.000 0.193 75 K C 0.409 177.003 176.600 -0.011 0.000 1.028 75 K CA 0.091 56.381 56.287 0.006 0.000 1.047 75 K CB -0.564 31.943 32.500 0.011 0.000 0.821 75 K HN 0.242 nan 8.250 nan 0.000 0.513 76 D N 0.985 121.367 120.400 -0.031 0.000 2.345 76 D HA 0.051 4.691 4.640 0.000 0.000 0.247 76 D C 1.459 177.733 176.300 -0.044 0.000 1.108 76 D CA 0.266 54.239 54.000 -0.044 0.000 0.894 76 D CB 1.215 41.971 40.800 -0.074 0.000 1.203 76 D HN 0.240 nan 8.370 nan 0.000 0.430 77 E N 1.917 122.095 120.200 -0.035 0.000 2.077 77 E HA -0.101 4.249 4.350 0.000 0.000 0.193 77 E C 1.037 177.609 176.600 -0.047 0.000 0.989 77 E CA 1.724 58.105 56.400 -0.032 0.000 0.800 77 E CB -0.725 28.961 29.700 -0.024 0.000 0.746 77 E HN 0.675 nan 8.360 nan 0.000 0.452 78 E N 0.782 120.943 120.200 -0.064 0.000 2.089 78 E HA 0.555 4.905 4.350 0.000 0.000 0.284 78 E C 0.084 176.597 176.600 -0.144 0.000 1.023 78 E CA -0.202 56.146 56.400 -0.086 0.000 0.819 78 E CB -0.032 29.621 29.700 -0.077 0.000 1.076 78 E HN 0.687 nan 8.360 nan 0.000 0.396 79 R N 0.308 120.716 120.500 -0.154 0.000 2.716 79 R HA 0.492 4.832 4.340 0.000 0.000 0.271 79 R C -0.698 175.513 176.300 -0.148 0.000 1.028 79 R CA -0.989 54.968 56.100 -0.238 0.000 0.883 79 R CB 0.823 31.022 30.300 -0.168 0.000 1.250 79 R HN 0.560 nan 8.270 nan 0.000 0.465 80 H N -0.056 118.978 119.070 -0.060 0.000 2.790 80 H HA 0.030 4.587 4.556 0.001 0.000 0.358 80 H C 1.162 176.460 175.328 -0.051 0.000 1.103 80 H CA -0.366 55.657 56.048 -0.042 0.000 1.426 80 H CB 1.346 31.147 29.762 0.064 0.000 1.424 80 H HN 0.291 nan 8.280 nan 0.000 0.599 81 V N 2.641 122.569 119.914 0.023 0.000 2.332 81 V HA -0.233 3.887 4.120 0.000 0.000 0.248 81 V C 2.304 178.488 176.094 0.151 0.000 1.055 81 V CA 2.340 64.653 62.300 0.021 0.000 1.038 81 V CB -0.704 31.043 31.823 -0.126 0.000 0.651 81 V HN 1.067 nan 8.190 nan 0.000 0.450 82 G N -0.697 108.223 108.800 0.201 0.000 2.848 82 G HA2 -0.077 3.883 3.960 0.000 0.000 0.208 82 G HA3 -0.077 3.883 3.960 0.000 0.000 0.208 82 G C 0.157 175.156 174.900 0.165 0.000 1.152 82 G CA -0.048 45.183 45.100 0.219 0.000 0.789 82 G HN 0.453 nan 8.290 nan 0.000 0.531 83 D N 0.834 121.328 120.400 0.156 0.000 2.435 83 D HA 0.205 4.845 4.640 0.000 0.000 0.230 83 D C 1.123 177.533 176.300 0.184 0.000 1.215 83 D CA -0.015 54.074 54.000 0.149 0.000 0.947 83 D CB 0.971 41.756 40.800 -0.025 0.000 1.048 83 D HN 0.140 nan 8.370 nan 0.000 0.512 84 L N 1.091 122.482 121.223 0.280 0.000 2.700 84 L HA 0.251 4.591 4.340 0.000 0.000 0.234 84 L C 1.535 178.586 176.870 0.302 0.000 1.156 84 L CA -0.283 54.717 54.840 0.267 0.000 0.946 84 L CB -0.328 41.897 42.059 0.275 0.000 1.216 84 L HN 0.498 nan 8.230 nan 0.000 0.493 85 G N 0.962 109.946 108.800 0.307 0.000 2.509 85 G HA2 -0.254 3.706 3.960 0.000 0.000 0.259 85 G HA3 -0.254 3.706 3.960 0.000 0.000 0.259 85 G C -0.255 174.787 174.900 0.238 0.000 1.169 85 G CA -0.433 44.816 45.100 0.247 0.000 0.953 85 G HN 0.295 nan 8.290 nan 0.000 0.563 86 N N 0.083 118.881 118.700 0.164 0.000 2.272 86 N HA 0.618 5.358 4.740 0.000 0.000 0.305 86 N C 0.049 175.587 175.510 0.047 0.000 1.103 86 N CA 0.259 53.382 53.050 0.122 0.000 0.791 86 N CB 2.257 40.797 38.487 0.087 0.000 1.356 86 N HN 1.272 nan 8.380 nan 0.000 0.486 87 V N -1.269 118.648 119.914 0.005 0.000 2.850 87 V HA 0.714 4.834 4.120 0.000 0.000 0.315 87 V C 0.021 176.125 176.094 0.017 0.000 1.064 87 V CA -0.384 61.866 62.300 -0.084 0.000 0.979 87 V CB 1.652 33.303 31.823 -0.287 0.000 1.039 87 V HN 0.549 nan 8.190 nan 0.000 0.452 88 T N 3.316 117.869 114.554 -0.002 0.000 2.791 88 T HA 0.756 5.106 4.350 0.000 0.000 0.288 88 T C 0.029 174.753 174.700 0.040 0.000 0.999 88 T CA 0.134 62.257 62.100 0.038 0.000 0.952 88 T CB 1.072 69.948 68.868 0.014 0.000 0.938 88 T HN 1.323 nan 8.240 nan 0.000 0.444 89 A N 3.536 126.418 122.820 0.104 0.000 2.310 89 A HA 0.648 4.968 4.320 0.000 0.000 0.299 89 A C 0.370 177.983 177.584 0.048 0.000 1.147 89 A CA -0.846 51.229 52.037 0.063 0.000 0.818 89 A CB 0.341 19.389 19.000 0.080 0.000 1.096 89 A HN 0.851 nan 8.150 nan 0.000 0.495 90 D N 1.232 121.644 120.400 0.021 0.000 2.478 90 D HA 0.167 4.807 4.640 0.000 0.000 0.274 90 D C 1.174 177.485 176.300 0.020 0.000 1.234 90 D CA 0.012 54.021 54.000 0.016 0.000 1.069 90 D CB 0.286 41.089 40.800 0.005 0.000 1.113 90 D HN 0.273 nan 8.370 nan 0.000 0.571 91 K N -0.742 119.666 120.400 0.014 0.000 2.148 91 K HA -0.101 4.220 4.320 0.000 0.000 0.204 91 K C 0.994 177.601 176.600 0.011 0.000 1.050 91 K CA 1.744 58.039 56.287 0.015 0.000 0.942 91 K CB -1.180 31.326 32.500 0.011 0.000 0.724 91 K HN 0.658 nan 8.250 nan 0.000 0.446 92 D N -1.894 118.509 120.400 0.005 0.000 2.328 92 D HA 0.125 4.765 4.640 0.000 0.000 0.226 92 D C 1.088 177.386 176.300 -0.004 0.000 1.066 92 D CA 0.721 54.721 54.000 0.001 0.000 0.861 92 D CB 0.054 40.852 40.800 -0.002 0.000 0.912 92 D HN 0.549 nan 8.370 nan 0.000 0.521 93 G N 0.072 108.871 108.800 -0.001 0.000 2.141 93 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 93 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 93 G C 0.041 174.922 174.900 -0.033 0.000 0.984 93 G CA 0.070 45.162 45.100 -0.013 0.000 0.660 93 G HN 0.333 nan 8.290 nan 0.000 0.525 94 V N 0.820 120.719 119.914 -0.025 0.000 2.394 94 V HA 0.793 4.913 4.120 0.000 0.000 0.282 94 V C 0.574 176.646 176.094 -0.037 0.000 1.031 94 V CA -0.113 62.165 62.300 -0.036 0.000 0.881 94 V CB 1.549 33.356 31.823 -0.026 0.000 0.982 94 V HN 1.169 nan 8.190 nan 0.000 0.451 95 A N 3.632 126.415 122.820 -0.062 0.000 2.303 95 A HA 0.692 5.012 4.320 0.000 0.000 0.320 95 A C -0.684 176.846 177.584 -0.091 0.000 1.192 95 A CA -0.663 51.331 52.037 -0.072 0.000 0.821 95 A CB 0.587 19.528 19.000 -0.099 0.000 1.188 95 A HN 0.739 nan 8.150 nan 0.000 0.492 96 D N 1.811 122.166 120.400 -0.075 0.000 2.249 96 D HA 0.400 5.040 4.640 0.000 0.000 0.246 96 D C -0.221 176.014 176.300 -0.109 0.000 1.114 96 D CA 0.144 54.103 54.000 -0.068 0.000 0.854 96 D CB 1.743 42.523 40.800 -0.034 0.000 1.132 96 D HN 0.178 nan 8.370 nan 0.000 0.461 97 V N 1.790 121.626 119.914 -0.130 0.000 2.465 97 V HA 0.453 4.573 4.120 0.000 0.000 0.279 97 V C 0.368 176.441 176.094 -0.035 0.000 1.045 97 V CA -0.239 61.952 62.300 -0.182 0.000 0.938 97 V CB 1.481 33.119 31.823 -0.309 0.000 0.986 97 V HN 0.542 nan 8.190 nan 0.000 0.467 98 S N 6.007 121.695 115.700 -0.020 0.000 2.609 98 S HA 0.653 5.123 4.470 0.000 0.000 0.250 98 S C -1.141 173.485 174.600 0.043 0.000 1.112 98 S CA -0.411 57.815 58.200 0.043 0.000 1.102 98 S CB 0.161 63.374 63.200 0.023 0.000 1.124 98 S HN 0.549 nan 8.310 nan 0.000 0.460 99 I N 3.026 123.643 120.570 0.078 0.000 2.582 99 I HA 0.501 4.671 4.170 0.000 0.000 0.292 99 I C -0.402 175.779 176.117 0.106 0.000 1.066 99 I CA -0.581 60.772 61.300 0.089 0.000 1.053 99 I CB 2.282 40.355 38.000 0.121 0.000 1.241 99 I HN 0.540 nan 8.210 nan 0.000 0.421 100 E N 4.456 124.711 120.200 0.092 0.000 2.165 100 E HA 0.403 4.753 4.350 0.000 0.000 0.266 100 E C -1.798 174.860 176.600 0.096 0.000 0.889 100 E CA -0.524 55.933 56.400 0.096 0.000 0.756 100 E CB 1.861 31.603 29.700 0.070 0.000 1.131 100 E HN 0.568 nan 8.360 nan 0.000 0.411 101 D N 1.524 121.991 120.400 0.113 0.000 2.619 101 D HA 0.183 4.823 4.640 0.000 0.000 0.241 101 D C 0.254 176.615 176.300 0.101 0.000 1.087 101 D CA -0.436 53.630 54.000 0.110 0.000 0.851 101 D CB 1.667 42.548 40.800 0.136 0.000 1.474 101 D HN 0.304 nan 8.370 nan 0.000 0.478 102 S N 1.019 116.768 115.700 0.083 0.000 2.517 102 S HA 0.056 4.526 4.470 0.000 0.000 0.214 102 S C 1.277 175.922 174.600 0.076 0.000 0.991 102 S CA -0.004 58.240 58.200 0.073 0.000 0.906 102 S CB 0.309 63.542 63.200 0.055 0.000 0.789 102 S HN 0.305 nan 8.310 nan 0.000 0.513 103 V N 2.576 122.540 119.914 0.083 0.000 2.581 103 V HA 0.294 4.414 4.120 0.000 0.000 0.240 103 V C 1.330 177.490 176.094 0.110 0.000 1.054 103 V CA 0.403 62.752 62.300 0.080 0.000 1.076 103 V CB -0.509 31.351 31.823 0.062 0.000 0.748 103 V HN 0.661 nan 8.190 nan 0.000 0.474 104 I N -0.710 119.942 120.570 0.137 0.000 2.938 104 I HA 0.450 4.620 4.170 0.000 0.000 0.285 104 I C 0.106 176.311 176.117 0.146 0.000 1.182 104 I CA 0.613 62.014 61.300 0.168 0.000 1.388 104 I CB 0.713 38.826 38.000 0.188 0.000 1.390 104 I HN 0.145 nan 8.210 nan 0.000 0.600 105 S N 3.248 119.034 115.700 0.142 0.000 2.556 105 S HA 0.527 4.997 4.470 0.000 0.000 0.271 105 S C 0.155 174.794 174.600 0.065 0.000 1.135 105 S CA -0.918 57.346 58.200 0.106 0.000 0.858 105 S CB 1.656 64.918 63.200 0.103 0.000 1.114 105 S HN 0.723 nan 8.310 nan 0.000 0.468 106 L N 1.771 123.017 121.223 0.038 0.000 2.529 106 L HA 0.322 4.662 4.340 0.000 0.000 0.223 106 L C 1.060 177.927 176.870 -0.005 0.000 1.113 106 L CA 0.151 54.984 54.840 -0.011 0.000 0.861 106 L CB 0.186 42.237 42.059 -0.013 0.000 1.012 106 L HN 0.504 nan 8.230 nan 0.000 0.461 107 S N -0.699 115.012 115.700 0.018 0.000 2.607 107 S HA 0.764 5.234 4.470 0.000 0.000 0.303 107 S C 0.061 174.667 174.600 0.010 0.000 1.086 107 S CA 0.201 58.407 58.200 0.010 0.000 0.995 107 S CB 1.653 64.862 63.200 0.016 0.000 1.084 107 S HN 0.440 nan 8.310 nan 0.000 0.507 108 G N 2.787 111.580 108.800 -0.011 0.000 2.660 108 G HA2 -0.174 3.786 3.960 0.000 0.000 0.215 108 G HA3 -0.174 3.786 3.960 0.000 0.000 0.215 108 G C 0.051 174.911 174.900 -0.068 0.000 1.345 108 G CA 0.175 45.251 45.100 -0.040 0.000 0.877 108 G HN 0.682 nan 8.290 nan 0.000 0.549 109 D N 0.059 120.352 120.400 -0.178 0.000 2.218 109 D HA -0.072 4.568 4.640 0.000 0.000 0.204 109 D C 1.086 177.279 176.300 -0.178 0.000 0.976 109 D CA 1.481 55.324 54.000 -0.262 0.000 0.853 109 D CB -0.042 40.459 40.800 -0.499 0.000 0.939 109 D HN 0.467 nan 8.370 nan 0.000 0.481 110 H N -0.344 118.793 119.070 0.111 0.000 2.475 110 H HA 0.182 4.738 4.556 -0.000 0.000 0.276 110 H C 0.238 175.724 175.328 0.265 0.000 1.126 110 H CA -0.417 55.767 56.048 0.227 0.000 1.023 110 H CB -0.040 29.812 29.762 0.151 0.000 1.669 110 H HN -0.119 nan 8.280 nan 0.000 0.573 111 S N 1.479 117.288 115.700 0.182 0.000 2.558 111 S HA -0.011 4.459 4.470 0.000 0.000 0.293 111 S C 1.777 176.347 174.600 -0.051 0.000 1.292 111 S CA -0.419 57.820 58.200 0.065 0.000 1.063 111 S CB 0.158 63.352 63.200 -0.010 0.000 0.831 111 S HN 0.537 nan 8.310 nan 0.000 0.499 112 I N 3.384 123.884 120.570 -0.117 0.000 3.428 112 I HA 0.227 4.397 4.170 0.000 0.000 0.286 112 I C 0.150 176.060 176.117 -0.345 0.000 1.287 112 I CA -0.251 60.852 61.300 -0.329 0.000 1.396 112 I CB -0.154 37.701 38.000 -0.243 0.000 1.062 112 I HN 0.400 nan 8.210 nan 0.000 0.471 113 I N 3.768 124.181 120.570 -0.261 0.000 2.741 113 I HA 0.054 4.224 4.170 0.000 0.000 0.288 113 I C 1.557 177.547 176.117 -0.211 0.000 1.192 113 I CA 1.461 62.618 61.300 -0.239 0.000 1.426 113 I CB -0.437 37.465 38.000 -0.164 0.000 1.367 113 I HN 0.624 nan 8.210 nan 0.000 0.563 114 G N 6.000 114.679 108.800 -0.202 0.000 2.217 114 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 114 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 114 G C 0.701 175.489 174.900 -0.186 0.000 0.990 114 G CA -0.378 44.624 45.100 -0.164 0.000 0.627 114 G HN 0.490 nan 8.290 nan 0.000 0.522 115 R N 0.413 120.756 120.500 -0.262 0.000 2.574 115 R HA 0.625 4.965 4.340 0.000 0.000 0.266 115 R C -0.138 176.047 176.300 -0.191 0.000 1.157 115 R CA 0.135 56.073 56.100 -0.271 0.000 1.187 115 R CB -0.306 29.707 30.300 -0.479 0.000 1.179 115 R HN 0.176 nan 8.270 nan 0.000 0.600 116 T N 1.690 116.166 114.554 -0.131 0.000 2.770 116 T HA 0.302 4.652 4.350 0.000 0.000 0.283 116 T C -0.331 174.304 174.700 -0.108 0.000 0.988 116 T CA -0.587 61.452 62.100 -0.101 0.000 0.957 116 T CB 0.979 69.807 68.868 -0.066 0.000 0.930 116 T HN 0.178 nan 8.240 nan 0.000 0.443 117 L N 5.347 126.493 121.223 -0.127 0.000 2.326 117 L HA 0.662 5.003 4.340 0.000 0.000 0.278 117 L C -0.849 175.890 176.870 -0.219 0.000 1.092 117 L CA 0.021 54.764 54.840 -0.163 0.000 0.810 117 L CB 0.743 42.751 42.059 -0.085 0.000 1.153 117 L HN 0.431 nan 8.230 nan 0.000 0.439 118 V N 5.384 125.111 119.914 -0.311 0.000 2.709 118 V HA 0.510 4.630 4.120 0.000 0.000 0.308 118 V C -0.778 175.153 176.094 -0.272 0.000 1.062 118 V CA -0.788 61.285 62.300 -0.378 0.000 0.901 118 V CB 1.996 33.386 31.823 -0.721 0.000 1.003 118 V HN 0.550 nan 8.190 nan 0.000 0.425 119 V N 4.310 124.114 119.914 -0.182 0.000 2.555 119 V HA 0.611 4.731 4.120 0.000 0.000 0.302 119 V C -0.562 175.440 176.094 -0.153 0.000 1.038 119 V CA -0.233 62.047 62.300 -0.033 0.000 0.887 119 V CB 1.566 33.444 31.823 0.091 0.000 0.991 119 V HN 0.919 nan 8.190 nan 0.000 0.434 120 H N 3.403 122.536 119.070 0.104 0.000 2.544 120 H HA 0.324 4.880 4.556 0.000 0.000 0.342 120 H C 0.594 176.068 175.328 0.242 0.000 1.185 120 H CA -0.023 56.112 56.048 0.145 0.000 1.264 120 H CB 2.078 31.939 29.762 0.165 0.000 1.607 120 H HN 0.840 nan 8.280 nan 0.000 0.550 121 E N 0.888 121.289 120.200 0.334 0.000 2.106 121 E HA -0.083 4.268 4.350 0.000 0.000 0.192 121 E C -0.203 176.535 176.600 0.231 0.000 0.984 121 E CA 0.830 57.402 56.400 0.287 0.000 0.806 121 E CB 0.464 30.270 29.700 0.177 0.000 0.750 121 E HN 0.235 nan 8.360 nan 0.000 0.458 122 K N -0.754 119.740 120.400 0.156 0.000 2.306 122 K HA 0.692 5.012 4.320 0.000 0.000 0.236 122 K C -0.428 176.172 176.600 0.000 0.000 1.013 122 K CA -0.277 56.019 56.287 0.015 0.000 0.857 122 K CB 1.477 33.992 32.500 0.026 0.000 1.214 122 K HN 0.274 nan 8.250 nan 0.000 0.449 123 A N 0.818 123.607 122.820 -0.052 0.000 2.445 123 A HA 0.233 4.553 4.320 0.000 0.000 0.242 123 A C 0.051 177.670 177.584 0.058 0.000 1.075 123 A CA 0.043 52.077 52.037 -0.005 0.000 0.777 123 A CB -0.114 18.874 19.000 -0.019 0.000 1.013 123 A HN 0.747 nan 8.150 nan 0.000 0.493 124 D N 0.956 121.428 120.400 0.120 0.000 2.343 124 D HA 0.131 4.771 4.640 0.000 0.000 0.255 124 D C 0.393 176.783 176.300 0.150 0.000 1.187 124 D CA -0.153 53.961 54.000 0.190 0.000 0.875 124 D CB 0.952 41.973 40.800 0.368 0.000 1.136 124 D HN 0.519 nan 8.370 nan 0.000 0.469 125 D N 4.000 124.474 120.400 0.123 0.000 2.349 125 D HA -0.080 4.560 4.640 0.000 0.000 0.224 125 D C 1.188 177.555 176.300 0.112 0.000 1.029 125 D CA -0.047 54.008 54.000 0.091 0.000 0.879 125 D CB -0.532 40.301 40.800 0.054 0.000 0.906 125 D HN 0.578 nan 8.370 nan 0.000 0.528 126 L N -1.591 119.742 121.223 0.183 0.000 4.291 126 L HA -0.223 4.117 4.340 0.000 0.000 0.413 126 L C 1.324 178.234 176.870 0.068 0.000 1.162 126 L CA 0.161 55.067 54.840 0.110 0.000 0.961 126 L CB -2.156 39.936 42.059 0.055 0.000 2.095 126 L HN 0.402 nan 8.230 nan 0.000 0.838 127 G N -1.222 107.691 108.800 0.188 0.000 2.162 127 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 127 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 127 G C 0.563 175.492 174.900 0.048 0.000 0.976 127 G CA 0.616 45.794 45.100 0.131 0.000 0.655 127 G HN 0.252 nan 8.290 nan 0.000 0.533 128 K N 0.679 121.105 120.400 0.043 0.000 2.399 128 K HA 0.373 4.693 4.320 0.000 0.000 0.204 128 K C 1.577 178.188 176.600 0.018 0.000 1.023 128 K CA 0.386 56.685 56.287 0.021 0.000 1.127 128 K CB 0.186 32.696 32.500 0.015 0.000 0.856 128 K HN 0.522 nan 8.250 nan 0.000 0.514 129 G N -0.954 107.859 108.800 0.022 0.000 2.563 129 G HA2 0.351 4.311 3.960 0.000 0.000 0.283 129 G HA3 0.351 4.311 3.960 0.000 0.000 0.283 129 G C 0.610 175.513 174.900 0.006 0.000 1.309 129 G CA -0.302 44.806 45.100 0.013 0.000 1.022 129 G HN 0.174 nan 8.290 nan 0.000 0.501 130 G N -0.583 108.219 108.800 0.002 0.000 3.434 130 G HA2 0.317 4.277 3.960 0.000 0.000 0.258 130 G HA3 0.317 4.277 3.960 0.000 0.000 0.258 130 G C 0.256 175.153 174.900 -0.004 0.000 1.128 130 G CA -0.100 44.999 45.100 -0.001 0.000 0.792 130 G HN 0.764 nan 8.290 nan 0.000 0.539 131 N N -1.668 117.028 118.700 -0.006 0.000 2.571 131 N HA 0.188 4.928 4.740 0.000 0.000 0.273 131 N C 0.512 176.014 175.510 -0.014 0.000 1.340 131 N CA -1.050 51.993 53.050 -0.010 0.000 0.789 131 N CB 1.257 39.736 38.487 -0.013 0.000 1.514 131 N HN -0.056 nan 8.380 nan 0.000 0.499 132 E N -0.762 119.428 120.200 -0.016 0.000 2.204 132 E HA -0.243 4.107 4.350 0.000 0.000 0.194 132 E C 1.002 177.583 176.600 -0.031 0.000 0.989 132 E CA 0.988 57.376 56.400 -0.020 0.000 0.824 132 E CB 0.170 29.858 29.700 -0.019 0.000 0.756 132 E HN 0.580 nan 8.360 nan 0.000 0.477 133 Q N 0.298 120.075 119.800 -0.039 0.000 2.291 133 Q HA -0.102 4.238 4.340 0.000 0.000 0.205 133 Q C 1.964 177.915 176.000 -0.082 0.000 0.970 133 Q CA 1.407 57.172 55.803 -0.064 0.000 0.876 133 Q CB -0.361 28.343 28.738 -0.058 0.000 0.935 133 Q HN 0.175 nan 8.270 nan 0.000 0.455 134 S N -1.075 114.597 115.700 -0.047 0.000 2.383 134 S HA -0.153 4.317 4.470 0.000 0.000 0.229 134 S C 1.742 176.340 174.600 -0.004 0.000 1.030 134 S CA 1.771 59.954 58.200 -0.029 0.000 1.002 134 S CB -0.501 62.702 63.200 0.006 0.000 0.829 134 S HN 0.726 nan 8.310 nan 0.000 0.467 135 T N -1.919 112.634 114.554 -0.002 0.000 3.148 135 T HA 0.267 4.617 4.350 0.000 0.000 0.253 135 T C 1.278 175.995 174.700 0.028 0.000 1.134 135 T CA 0.223 62.338 62.100 0.025 0.000 1.051 135 T CB -0.025 68.844 68.868 0.002 0.000 0.959 135 T HN 0.429 nan 8.240 nan 0.000 0.525 136 K N 0.843 121.211 120.400 -0.053 0.000 2.273 136 K HA 0.135 4.455 4.320 0.000 0.000 0.206 136 K C 2.117 178.487 176.600 -0.383 0.000 1.072 136 K CA 1.087 57.313 56.287 -0.101 0.000 0.953 136 K CB 0.419 32.837 32.500 -0.136 0.000 1.043 136 K HN 0.433 nan 8.250 nan 0.000 0.477 137 T N -3.485 110.745 114.554 -0.539 0.000 3.016 137 T HA 0.227 4.578 4.350 0.000 0.000 0.271 137 T C 1.247 175.503 174.700 -0.741 0.000 0.968 137 T CA 0.389 62.032 62.100 -0.762 0.000 0.891 137 T CB 1.030 69.646 68.868 -0.421 0.000 1.149 137 T HN 0.312 nan 8.240 nan 0.000 0.524 138 G N 2.752 111.163 108.800 -0.649 0.000 2.166 138 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 138 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 138 G C 0.423 175.270 174.900 -0.088 0.000 0.986 138 G CA 0.191 45.157 45.100 -0.223 0.000 0.683 138 G HN 0.678 nan 8.290 nan 0.000 0.527 139 N N -2.325 116.303 118.700 -0.120 0.000 2.725 139 N HA -0.261 4.479 4.740 0.000 0.000 0.249 139 N C 1.350 176.836 175.510 -0.040 0.000 1.103 139 N CA 1.498 54.511 53.050 -0.061 0.000 0.707 139 N CB -1.381 37.088 38.487 -0.030 0.000 1.043 139 N HN 1.548 nan 8.380 nan 0.000 0.553 140 A N -0.186 122.586 122.820 -0.079 0.000 2.208 140 A HA 0.459 4.779 4.320 0.000 0.000 0.209 140 A C 1.546 179.125 177.584 -0.008 0.000 1.161 140 A CA 1.617 53.614 52.037 -0.067 0.000 0.782 140 A CB -0.104 18.799 19.000 -0.162 0.000 0.816 140 A HN 1.207 nan 8.150 nan 0.000 0.477 141 G N -0.783 108.023 108.800 0.010 0.000 2.593 141 G HA2 -0.147 3.813 3.960 0.000 0.000 0.237 141 G HA3 -0.147 3.813 3.960 0.000 0.000 0.237 141 G C 0.119 175.179 174.900 0.266 0.000 1.312 141 G CA -0.281 44.885 45.100 0.110 0.000 0.896 141 G HN 0.909 nan 8.290 nan 0.000 0.574 142 S N 0.390 116.223 115.700 0.222 0.000 2.573 142 S HA 0.375 4.845 4.470 0.000 0.000 0.277 142 S C 0.916 175.659 174.600 0.238 0.000 1.346 142 S CA -0.017 58.305 58.200 0.204 0.000 1.034 142 S CB 0.525 63.795 63.200 0.117 0.000 0.879 142 S HN 0.660 nan 8.310 nan 0.000 0.528 143 R N 1.551 122.102 120.500 0.085 0.000 2.316 143 R HA 0.213 4.553 4.340 0.000 0.000 0.314 143 R C 0.490 176.748 176.300 -0.069 0.000 1.069 143 R CA -0.152 55.876 56.100 -0.120 0.000 0.959 143 R CB 0.141 30.360 30.300 -0.135 0.000 0.987 143 R HN 0.587 nan 8.270 nan 0.000 0.446 144 L N 1.635 122.808 121.223 -0.085 0.000 2.357 144 L HA 0.295 4.635 4.340 0.000 0.000 0.211 144 L C 0.662 177.490 176.870 -0.069 0.000 1.075 144 L CA 0.270 55.081 54.840 -0.049 0.000 0.830 144 L CB 0.299 42.336 42.059 -0.037 0.000 0.996 144 L HN 0.637 nan 8.230 nan 0.000 0.467 145 A N -0.672 122.088 122.820 -0.100 0.000 2.604 145 A HA 0.641 4.961 4.320 0.000 0.000 0.295 145 A C -1.193 176.321 177.584 -0.117 0.000 1.067 145 A CA -0.647 51.339 52.037 -0.087 0.000 0.683 145 A CB 1.265 20.226 19.000 -0.064 0.000 1.281 145 A HN 0.205 nan 8.150 nan 0.000 0.407 146 C N -0.590 118.652 119.300 -0.098 0.000 3.288 146 C HA 1.064 5.524 4.460 0.000 0.000 0.318 146 C C 0.078 175.021 174.990 -0.078 0.000 1.356 146 C CA -0.025 58.922 59.018 -0.118 0.000 1.359 146 C CB 1.219 28.867 27.740 -0.152 0.000 1.688 146 C HN 2.396 nan 8.230 nan 0.000 0.467 147 G N -0.018 108.735 108.800 -0.078 0.000 2.703 147 G HA2 0.595 4.555 3.960 0.000 0.000 0.294 147 G HA3 0.595 4.555 3.960 0.000 0.000 0.294 147 G C -1.415 173.444 174.900 -0.070 0.000 1.451 147 G CA -0.227 44.838 45.100 -0.058 0.000 0.869 147 G HN 1.780 nan 8.290 nan 0.000 0.516 148 V N 1.842 121.714 119.914 -0.070 0.000 2.637 148 V HA 0.363 4.483 4.120 0.000 0.000 0.296 148 V C 0.430 176.461 176.094 -0.106 0.000 1.046 148 V CA -0.340 61.906 62.300 -0.091 0.000 1.066 148 V CB 0.516 32.290 31.823 -0.082 0.000 0.968 148 V HN 0.475 nan 8.190 nan 0.000 0.483 149 I N 7.319 127.789 120.570 -0.166 0.000 2.308 149 I HA 0.397 4.567 4.170 0.000 0.000 0.293 149 I C 0.876 176.866 176.117 -0.212 0.000 1.078 149 I CA 0.449 61.600 61.300 -0.248 0.000 1.292 149 I CB 0.502 38.231 38.000 -0.453 0.000 1.423 149 I HN 0.724 nan 8.210 nan 0.000 0.493 150 G N 6.949 115.660 108.800 -0.148 0.000 2.420 150 G HA2 0.552 4.512 3.960 0.000 0.000 0.331 150 G HA3 0.552 4.512 3.960 0.000 0.000 0.331 150 G C -0.210 174.634 174.900 -0.093 0.000 1.168 150 G CA -0.700 44.335 45.100 -0.108 0.000 0.936 150 G HN 0.299 nan 8.290 nan 0.000 0.479 151 I N 1.526 122.050 120.570 -0.077 0.000 2.775 151 I HA 0.060 4.230 4.170 0.000 0.000 0.290 151 I C 1.397 177.497 176.117 -0.028 0.000 1.203 151 I CA -0.166 61.104 61.300 -0.050 0.000 1.433 151 I CB 0.543 38.520 38.000 -0.039 0.000 1.354 151 I HN 0.561 nan 8.210 nan 0.000 0.579 152 A N 7.870 130.684 122.820 -0.011 0.000 2.540 152 A HA 0.136 4.456 4.320 0.000 0.000 0.239 152 A C 0.502 178.088 177.584 0.003 0.000 1.061 152 A CA -0.221 51.818 52.037 0.002 0.000 0.758 152 A CB 0.150 19.162 19.000 0.021 0.000 0.991 152 A HN 0.707 nan 8.150 nan 0.000 0.502 153 Q N 0.000 119.801 119.800 0.002 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 153 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481