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 2r19_1_B DATA FIRST_RESID 27 DATA SEQUENCE AVTGDTDQPI HIESDQQSLD MQGNVVTFTG NVIVTQGTIK INADKVVVTR DATA SEQUENCE PGXXXXKEVI DGYGKPATFY QMQDNGKPVE GHASQMHYEL AKDFVVLTGN DATA SEQUENCE AYLQQVDSNI KGDKITYLVK EQKMQAFSDK GKRVTTVLVP SQLQD 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.583 177.584 -0.001 0.000 1.274 27 A CA 0.000 52.044 52.037 0.011 0.000 0.836 27 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 28 V N 2.681 122.586 119.914 -0.015 0.000 2.441 28 V HA 0.186 4.306 4.120 -0.001 0.000 0.279 28 V C 1.359 177.453 176.094 0.001 0.000 0.990 28 V CA 1.345 63.640 62.300 -0.009 0.000 1.116 28 V CB 0.701 32.516 31.823 -0.013 0.000 0.977 28 V HN 1.067 nan 8.190 nan 0.000 0.470 29 T N 4.791 119.347 114.554 0.004 0.000 2.817 29 T HA 0.430 4.780 4.350 -0.001 0.000 0.295 29 T C 1.144 175.851 174.700 0.011 0.000 0.958 29 T CA 0.884 62.988 62.100 0.008 0.000 1.157 29 T CB 0.126 68.998 68.868 0.007 0.000 0.898 29 T HN 1.366 nan 8.240 nan 0.000 0.536 30 G N 4.632 113.442 108.800 0.016 0.000 2.255 30 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.196 30 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.196 30 G C 0.709 175.626 174.900 0.028 0.000 0.998 30 G CA 0.403 45.515 45.100 0.020 0.000 0.656 30 G HN 0.657 nan 8.290 nan 0.000 0.490 31 D N 1.240 121.657 120.400 0.029 0.000 2.103 31 D HA -0.095 4.545 4.640 -0.001 0.000 0.190 31 D C 2.593 178.931 176.300 0.063 0.000 0.997 31 D CA 2.052 56.076 54.000 0.040 0.000 0.833 31 D CB -0.691 40.127 40.800 0.030 0.000 0.961 31 D HN 0.397 nan 8.370 nan 0.000 0.447 32 T N 1.349 115.946 114.554 0.072 0.000 2.751 32 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 32 T C 0.917 175.650 174.700 0.055 0.000 1.045 32 T CA 1.544 63.693 62.100 0.082 0.000 1.142 32 T CB -0.229 68.677 68.868 0.064 0.000 0.851 32 T HN 0.169 nan 8.240 nan 0.000 0.474 33 D N 0.781 121.206 120.400 0.042 0.000 2.328 33 D HA 0.061 4.701 4.640 -0.001 0.000 0.226 33 D C 0.706 177.028 176.300 0.036 0.000 1.066 33 D CA 0.273 54.291 54.000 0.031 0.000 0.861 33 D CB 0.090 40.904 40.800 0.024 0.000 0.912 33 D HN 0.385 nan 8.370 nan 0.000 0.521 34 Q N 0.952 120.782 119.800 0.050 0.000 2.230 34 Q HA 0.345 4.685 4.340 -0.001 0.000 0.248 34 Q C -2.307 173.730 176.000 0.061 0.000 0.915 34 Q CA -2.183 53.657 55.803 0.062 0.000 0.900 34 Q CB 0.691 29.474 28.738 0.075 0.000 1.229 34 Q HN -0.029 nan 8.270 nan 0.000 0.439 35 P HA 0.006 nan 4.420 nan 0.000 0.265 35 P C -0.588 176.724 177.300 0.020 0.000 1.187 35 P CA 0.013 63.110 63.100 -0.005 0.000 0.766 35 P CB 0.288 31.955 31.700 -0.055 0.000 0.820 36 I N 3.743 124.284 120.570 -0.048 0.000 2.291 36 I HA 0.118 4.288 4.170 -0.001 0.000 0.292 36 I C 0.814 176.868 176.117 -0.104 0.000 1.064 36 I CA 0.093 61.389 61.300 -0.008 0.000 1.269 36 I CB -0.554 37.448 38.000 0.004 0.000 1.418 36 I HN 0.259 nan 8.210 nan 0.000 0.485 37 H N 7.203 126.260 119.070 -0.023 0.000 2.552 37 H HA 0.521 5.077 4.556 -0.001 0.000 0.311 37 H C -0.162 175.105 175.328 -0.101 0.000 1.071 37 H CA -0.320 55.701 56.048 -0.045 0.000 1.307 37 H CB 1.483 31.227 29.762 -0.030 0.000 1.416 37 H HN 0.416 nan 8.280 nan 0.000 0.464 38 I N 1.971 122.487 120.570 -0.090 0.000 2.648 38 I HA 0.298 4.468 4.170 -0.001 0.000 0.304 38 I C 0.152 176.172 176.117 -0.163 0.000 1.009 38 I CA -0.585 60.552 61.300 -0.271 0.000 1.114 38 I CB 2.269 39.798 38.000 -0.785 0.000 1.293 38 I HN 0.509 nan 8.210 nan 0.000 0.449 39 E N 3.324 123.433 120.200 -0.151 0.000 2.335 39 E HA 0.593 4.943 4.350 -0.001 0.000 0.280 39 E C -1.698 174.908 176.600 0.009 0.000 0.918 39 E CA -0.354 56.032 56.400 -0.024 0.000 0.765 39 E CB 2.195 31.894 29.700 -0.002 0.000 1.218 39 E HN 0.781 nan 8.360 nan 0.000 0.425 40 S N 2.435 118.189 115.700 0.090 0.000 2.661 40 S HA 0.345 4.815 4.470 -0.001 0.000 0.268 40 S C -0.174 174.492 174.600 0.110 0.000 1.162 40 S CA -0.725 57.550 58.200 0.123 0.000 0.817 40 S CB 1.184 64.525 63.200 0.234 0.000 1.141 40 S HN 0.435 nan 8.310 nan 0.000 0.477 41 D N 0.783 121.241 120.400 0.096 0.000 2.121 41 D HA 0.157 4.797 4.640 -0.001 0.000 0.209 41 D C 0.289 176.634 176.300 0.075 0.000 0.981 41 D CA 1.479 55.522 54.000 0.071 0.000 0.875 41 D CB -0.377 40.456 40.800 0.055 0.000 1.016 41 D HN 0.491 nan 8.370 nan 0.000 0.452 42 Q N 0.016 119.860 119.800 0.074 0.000 2.221 42 Q HA 0.470 4.810 4.340 -0.001 0.000 0.242 42 Q C -0.413 175.621 176.000 0.057 0.000 0.940 42 Q CA -0.233 55.600 55.803 0.050 0.000 0.896 42 Q CB 1.750 30.505 28.738 0.029 0.000 1.226 42 Q HN 0.053 nan 8.270 nan 0.000 0.463 43 Q N 0.241 120.032 119.800 -0.015 0.000 2.331 43 Q HA 0.634 4.974 4.340 -0.001 0.000 0.272 43 Q C -1.409 174.489 176.000 -0.171 0.000 1.062 43 Q CA -0.440 55.266 55.803 -0.161 0.000 0.806 43 Q CB 1.613 30.249 28.738 -0.171 0.000 1.312 43 Q HN 0.715 nan 8.270 nan 0.000 0.431 44 S N 3.484 119.043 115.700 -0.235 0.000 2.503 44 S HA 0.657 5.127 4.470 -0.001 0.000 0.301 44 S C -1.063 173.420 174.600 -0.196 0.000 1.087 44 S CA -0.752 57.352 58.200 -0.160 0.000 1.042 44 S CB 1.424 64.560 63.200 -0.107 0.000 1.043 44 S HN 0.638 nan 8.310 nan 0.000 0.489 45 L N 2.488 123.634 121.223 -0.128 0.000 2.409 45 L HA 0.524 4.864 4.340 -0.001 0.000 0.272 45 L C -1.763 175.068 176.870 -0.065 0.000 0.980 45 L CA -0.457 54.319 54.840 -0.107 0.000 0.826 45 L CB 1.739 43.744 42.059 -0.090 0.000 1.268 45 L HN 0.604 nan 8.230 nan 0.000 0.407 46 D N 5.378 125.746 120.400 -0.052 0.000 2.461 46 D HA 0.278 4.918 4.640 -0.001 0.000 0.240 46 D C 0.850 177.136 176.300 -0.023 0.000 1.094 46 D CA -0.474 53.506 54.000 -0.033 0.000 0.868 46 D CB 1.204 41.987 40.800 -0.028 0.000 1.062 46 D HN 0.478 nan 8.370 nan 0.000 0.530 47 M N 1.270 120.858 119.600 -0.020 0.000 2.175 47 M HA -0.048 4.432 4.480 -0.001 0.000 0.264 47 M C 1.241 177.535 176.300 -0.009 0.000 1.063 47 M CA 0.899 56.191 55.300 -0.014 0.000 1.119 47 M CB -0.919 31.673 32.600 -0.013 0.000 1.377 47 M HN 0.450 nan 8.290 nan 0.000 0.415 48 Q N 0.844 120.638 119.800 -0.009 0.000 2.322 48 Q HA 0.499 4.838 4.340 -0.001 0.000 0.256 48 Q C 0.893 176.891 176.000 -0.004 0.000 0.960 48 Q CA 0.313 56.113 55.803 -0.006 0.000 0.934 48 Q CB 0.458 29.192 28.738 -0.005 0.000 1.200 48 Q HN 0.652 nan 8.270 nan 0.000 0.435 49 G N 1.642 110.442 108.800 -0.001 0.000 2.475 49 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.209 49 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.209 49 G C 0.583 175.485 174.900 0.003 0.000 1.127 49 G CA 0.408 45.509 45.100 0.002 0.000 0.681 49 G HN 1.921 nan 8.290 nan 0.000 0.517 50 N N -0.648 118.052 118.700 -0.001 0.000 2.765 50 N HA -0.101 4.639 4.740 -0.001 0.000 0.254 50 N C -0.619 174.894 175.510 0.004 0.000 1.094 50 N CA 0.312 53.362 53.050 -0.001 0.000 0.680 50 N CB -0.921 37.567 38.487 0.002 0.000 0.902 50 N HN 0.873 nan 8.380 nan 0.000 0.557 51 V N 1.840 121.752 119.914 -0.003 0.000 2.487 51 V HA 0.549 4.669 4.120 -0.001 0.000 0.298 51 V C 0.295 176.372 176.094 -0.029 0.000 1.028 51 V CA -0.732 61.569 62.300 0.002 0.000 0.860 51 V CB 1.982 33.810 31.823 0.010 0.000 0.991 51 V HN 0.097 nan 8.190 nan 0.000 0.427 52 V N 3.366 123.262 119.914 -0.030 0.000 2.417 52 V HA 0.627 4.747 4.120 -0.001 0.000 0.291 52 V C 0.157 176.149 176.094 -0.169 0.000 1.024 52 V CA -0.264 61.953 62.300 -0.138 0.000 0.861 52 V CB 1.813 33.572 31.823 -0.105 0.000 0.985 52 V HN 0.933 nan 8.190 nan 0.000 0.436 53 T N 4.819 119.177 114.554 -0.327 0.000 2.887 53 T HA 0.783 5.133 4.350 -0.001 0.000 0.288 53 T C -0.987 173.436 174.700 -0.461 0.000 1.021 53 T CA -0.203 61.778 62.100 -0.198 0.000 1.000 53 T CB 1.246 70.077 68.868 -0.062 0.000 1.034 53 T HN 0.341 nan 8.240 nan 0.000 0.467 54 F N 1.469 121.454 119.950 0.060 0.000 2.556 54 F HA 0.617 5.144 4.527 -0.001 0.000 0.314 54 F C 0.571 176.407 175.800 0.060 0.000 1.106 54 F CA -0.852 57.181 58.000 0.054 0.000 0.911 54 F CB 2.266 41.298 39.000 0.054 0.000 1.190 54 F HN 0.565 nan 8.300 nan 0.000 0.448 55 T N -0.463 114.216 114.554 0.207 0.000 2.900 55 T HA 0.938 5.287 4.350 -0.001 0.000 0.295 55 T C -0.142 174.630 174.700 0.119 0.000 1.044 55 T CA -0.353 61.833 62.100 0.142 0.000 0.995 55 T CB 1.819 70.741 68.868 0.089 0.000 1.072 55 T HN 1.461 nan 8.240 nan 0.000 0.473 56 G N 1.551 110.409 108.800 0.096 0.000 2.297 56 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.209 56 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.209 56 G C -0.724 174.217 174.900 0.067 0.000 1.267 56 G CA -0.467 44.678 45.100 0.074 0.000 1.127 56 G HN 1.037 nan 8.290 nan 0.000 0.498 57 N N 0.746 119.477 118.700 0.052 0.000 3.178 57 N HA 0.301 5.040 4.740 -0.001 0.000 0.300 57 N C 0.337 175.869 175.510 0.037 0.000 1.242 57 N CA -0.204 52.869 53.050 0.038 0.000 1.192 57 N CB -0.033 38.468 38.487 0.024 0.000 1.463 57 N HN 0.438 nan 8.380 nan 0.000 0.539 58 V N 4.129 124.074 119.914 0.051 0.000 2.446 58 V HA 0.096 4.216 4.120 -0.001 0.000 0.276 58 V C 0.435 176.530 176.094 0.002 0.000 1.030 58 V CA -0.019 62.302 62.300 0.036 0.000 1.033 58 V CB 0.444 32.307 31.823 0.068 0.000 0.993 58 V HN 0.380 nan 8.190 nan 0.000 0.477 59 I N 6.405 126.958 120.570 -0.028 0.000 2.382 59 I HA 0.370 4.540 4.170 -0.001 0.000 0.286 59 I C -0.108 175.969 176.117 -0.066 0.000 1.002 59 I CA -0.533 60.745 61.300 -0.036 0.000 1.135 59 I CB 1.444 39.424 38.000 -0.032 0.000 1.288 59 I HN 0.420 nan 8.210 nan 0.000 0.448 60 V N 6.916 126.797 119.914 -0.056 0.000 2.370 60 V HA 0.764 4.884 4.120 -0.001 0.000 0.283 60 V C 0.052 176.141 176.094 -0.009 0.000 1.023 60 V CA 0.077 62.344 62.300 -0.056 0.000 0.857 60 V CB 1.566 33.347 31.823 -0.070 0.000 0.985 60 V HN 0.928 nan 8.190 nan 0.000 0.443 61 T N 3.259 117.825 114.554 0.019 0.000 2.863 61 T HA 0.599 4.948 4.350 -0.001 0.000 0.285 61 T C -0.613 174.141 174.700 0.090 0.000 1.009 61 T CA -0.563 61.558 62.100 0.035 0.000 0.989 61 T CB 1.766 70.639 68.868 0.009 0.000 1.004 61 T HN 0.894 nan 8.240 nan 0.000 0.455 62 Q N 1.783 121.629 119.800 0.077 0.000 3.021 62 Q HA 0.482 4.821 4.340 -0.001 0.000 0.234 62 Q C 0.557 176.599 176.000 0.069 0.000 0.930 62 Q CA 0.156 56.022 55.803 0.105 0.000 0.714 62 Q CB 0.179 29.001 28.738 0.140 0.000 1.325 62 Q HN 1.414 nan 8.270 nan 0.000 0.473 63 G N 1.298 110.136 108.800 0.063 0.000 2.523 63 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.271 63 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.271 63 G C 0.624 175.537 174.900 0.023 0.000 1.146 63 G CA 0.521 45.643 45.100 0.037 0.000 0.961 63 G HN 0.814 nan 8.290 nan 0.000 0.549 64 T N -0.370 114.193 114.554 0.016 0.000 3.081 64 T HA 0.443 4.793 4.350 -0.001 0.000 0.255 64 T C 1.533 176.243 174.700 0.017 0.000 1.113 64 T CA 0.878 63.000 62.100 0.036 0.000 1.082 64 T CB -0.182 68.698 68.868 0.020 0.000 0.939 64 T HN 0.716 nan 8.240 nan 0.000 0.506 65 I N 2.080 122.619 120.570 -0.052 0.000 2.683 65 I HA 0.183 4.352 4.170 -0.001 0.000 0.286 65 I C 0.297 176.364 176.117 -0.083 0.000 1.175 65 I CA 0.272 61.485 61.300 -0.144 0.000 1.429 65 I CB 0.400 38.326 38.000 -0.122 0.000 1.371 65 I HN 0.169 nan 8.210 nan 0.000 0.569 66 K N 7.581 127.901 120.400 -0.134 0.000 2.535 66 K HA 0.543 4.863 4.320 -0.001 0.000 0.250 66 K C -1.547 175.010 176.600 -0.073 0.000 0.948 66 K CA -0.615 55.635 56.287 -0.062 0.000 0.796 66 K CB 1.440 33.921 32.500 -0.032 0.000 1.216 66 K HN 0.444 nan 8.250 nan 0.000 0.432 67 I N 3.187 123.749 120.570 -0.013 0.000 2.433 67 I HA 0.348 4.518 4.170 -0.001 0.000 0.292 67 I C -0.576 175.557 176.117 0.026 0.000 1.001 67 I CA -0.839 60.486 61.300 0.041 0.000 1.119 67 I CB 1.740 39.783 38.000 0.072 0.000 1.289 67 I HN 0.607 nan 8.210 nan 0.000 0.438 68 N N 4.324 123.050 118.700 0.043 0.000 2.342 68 N HA 0.780 5.520 4.740 -0.001 0.000 0.293 68 N C -0.876 174.667 175.510 0.055 0.000 1.026 68 N CA -0.249 52.822 53.050 0.035 0.000 0.857 68 N CB 3.107 41.610 38.487 0.026 0.000 1.256 68 N HN 0.806 nan 8.380 nan 0.000 0.484 69 A N 1.066 123.920 122.820 0.057 0.000 2.588 69 A HA 0.431 4.751 4.320 -0.001 0.000 0.290 69 A C -0.315 177.325 177.584 0.092 0.000 1.136 69 A CA -0.491 51.594 52.037 0.081 0.000 0.681 69 A CB 1.164 20.215 19.000 0.085 0.000 1.282 69 A HN 0.475 nan 8.150 nan 0.000 0.421 70 D N -0.170 120.300 120.400 0.118 0.000 2.216 70 D HA 0.111 4.751 4.640 -0.001 0.000 0.208 70 D C 0.302 176.687 176.300 0.141 0.000 0.960 70 D CA 1.290 55.357 54.000 0.111 0.000 0.861 70 D CB 0.378 41.239 40.800 0.102 0.000 0.985 70 D HN 0.463 nan 8.370 nan 0.000 0.493 71 K N 0.544 121.064 120.400 0.201 0.000 2.443 71 K HA 0.465 4.785 4.320 -0.001 0.000 0.252 71 K C -1.748 175.040 176.600 0.312 0.000 0.933 71 K CA -0.486 55.951 56.287 0.249 0.000 0.792 71 K CB 2.463 35.099 32.500 0.227 0.000 1.185 71 K HN -0.317 nan 8.250 nan 0.000 0.425 72 V N 4.524 124.616 119.914 0.296 0.000 2.483 72 V HA 0.367 4.486 4.120 -0.001 0.000 0.297 72 V C -0.991 175.318 176.094 0.358 0.000 1.027 72 V CA -0.879 61.590 62.300 0.282 0.000 0.855 72 V CB 1.589 33.528 31.823 0.193 0.000 0.995 72 V HN 0.576 nan 8.190 nan 0.000 0.424 73 V N 7.119 127.213 119.914 0.300 0.000 2.378 73 V HA 0.740 4.860 4.120 -0.001 0.000 0.288 73 V C -0.586 175.626 176.094 0.197 0.000 1.016 73 V CA -0.402 62.048 62.300 0.250 0.000 0.840 73 V CB 1.869 33.827 31.823 0.225 0.000 0.994 73 V HN 0.781 nan 8.190 nan 0.000 0.431 74 V N 7.157 127.192 119.914 0.200 0.000 2.427 74 V HA 0.911 5.031 4.120 -0.001 0.000 0.286 74 V C 0.088 176.235 176.094 0.089 0.000 1.034 74 V CA 0.738 63.122 62.300 0.140 0.000 0.893 74 V CB 1.765 33.696 31.823 0.181 0.000 0.982 74 V HN 1.217 nan 8.190 nan 0.000 0.452 75 T N 2.746 117.333 114.554 0.054 0.000 2.916 75 T HA 0.834 5.183 4.350 -0.001 0.000 0.292 75 T C -0.179 174.530 174.700 0.016 0.000 1.055 75 T CA -0.253 61.871 62.100 0.039 0.000 1.009 75 T CB 1.824 70.722 68.868 0.050 0.000 1.118 75 T HN 1.324 nan 8.240 nan 0.000 0.497 76 R N 0.912 121.420 120.500 0.014 0.000 2.651 76 R HA 0.650 4.990 4.340 -0.001 0.000 0.282 76 R C -3.042 173.262 176.300 0.006 0.000 1.565 76 R CA -1.584 54.517 56.100 0.002 0.000 1.661 76 R CB -0.985 29.315 30.300 -0.000 0.000 1.189 76 R HN 0.717 nan 8.270 nan 0.000 0.621 77 P HA 0.458 nan 4.420 nan 0.000 0.269 77 P C 0.581 177.886 177.300 0.009 0.000 1.252 77 P CA 1.206 64.316 63.100 0.016 0.000 0.780 77 P CB 1.218 32.935 31.700 0.029 0.000 0.829 84 E N 0.283 120.437 120.200 -0.077 0.000 2.383 84 E HA 0.484 4.834 4.350 -0.001 0.000 0.264 84 E C -0.463 176.051 176.600 -0.144 0.000 1.050 84 E CA -0.316 56.031 56.400 -0.087 0.000 0.896 84 E CB 1.801 31.448 29.700 -0.088 0.000 0.982 84 E HN 0.203 nan 8.360 nan 0.000 0.424 85 V N 4.310 124.155 119.914 -0.116 0.000 2.540 85 V HA 0.396 4.516 4.120 -0.001 0.000 0.302 85 V C -0.352 175.667 176.094 -0.125 0.000 1.035 85 V CA -0.648 61.547 62.300 -0.176 0.000 0.873 85 V CB 1.492 33.241 31.823 -0.123 0.000 0.992 85 V HN 0.532 nan 8.190 nan 0.000 0.428 86 I N 3.696 124.167 120.570 -0.165 0.000 2.411 86 I HA 0.420 4.590 4.170 -0.001 0.000 0.284 86 I C -0.836 175.252 176.117 -0.050 0.000 1.012 86 I CA -0.343 60.934 61.300 -0.038 0.000 1.119 86 I CB 1.606 39.632 38.000 0.045 0.000 1.261 86 I HN 0.549 nan 8.210 nan 0.000 0.448 87 D N 5.911 126.303 120.400 -0.012 0.000 2.256 87 D HA 0.416 5.056 4.640 -0.001 0.000 0.240 87 D C -0.010 176.156 176.300 -0.224 0.000 1.062 87 D CA -0.113 53.825 54.000 -0.102 0.000 0.832 87 D CB 2.741 43.534 40.800 -0.012 0.000 1.135 87 D HN 0.674 nan 8.370 nan 0.000 0.484 88 G N 1.788 110.376 108.800 -0.353 0.000 2.416 88 G HA2 0.519 4.478 3.960 -0.001 0.000 0.324 88 G HA3 0.519 4.478 3.960 -0.001 0.000 0.324 88 G C -1.357 173.265 174.900 -0.463 0.000 1.194 88 G CA -0.438 44.514 45.100 -0.247 0.000 0.922 88 G HN 0.320 nan 8.290 nan 0.000 0.467 89 Y N 0.658 121.012 120.300 0.090 0.000 2.361 89 Y HA 0.717 5.266 4.550 -0.001 0.000 0.337 89 Y C 0.691 176.633 175.900 0.069 0.000 0.965 89 Y CA -0.531 57.615 58.100 0.077 0.000 1.091 89 Y CB 2.724 41.225 38.460 0.069 0.000 1.182 89 Y HN 0.856 nan 8.280 nan 0.000 0.450 90 G N 1.388 110.300 108.800 0.188 0.000 2.721 90 G HA2 0.514 4.474 3.960 -0.001 0.000 0.296 90 G HA3 0.514 4.474 3.960 -0.001 0.000 0.296 90 G C -1.644 173.317 174.900 0.102 0.000 1.383 90 G CA -1.069 44.106 45.100 0.126 0.000 0.788 90 G HN 0.211 nan 8.290 nan 0.000 0.500 91 K N 1.531 121.971 120.400 0.066 0.000 3.022 91 K HA 0.447 4.767 4.320 -0.001 0.000 0.178 91 K C -2.082 174.521 176.600 0.005 0.000 1.089 91 K CA -1.546 54.766 56.287 0.042 0.000 0.916 91 K CB 0.052 32.573 32.500 0.034 0.000 1.159 91 K HN 0.518 nan 8.250 nan 0.000 0.592 92 P HA 0.575 nan 4.420 nan 0.000 0.288 92 P C -1.061 176.288 177.300 0.081 0.000 1.297 92 P CA -0.898 62.237 63.100 0.058 0.000 0.864 92 P CB 1.384 33.129 31.700 0.075 0.000 1.237 93 A N 0.687 123.574 122.820 0.111 0.000 2.366 93 A HA 0.558 4.878 4.320 -0.001 0.000 0.272 93 A C 0.608 178.283 177.584 0.151 0.000 1.135 93 A CA -0.104 51.997 52.037 0.106 0.000 0.804 93 A CB -0.518 18.528 19.000 0.077 0.000 1.064 93 A HN 0.679 nan 8.150 nan 0.000 0.499 94 T N -0.608 114.034 114.554 0.146 0.000 2.945 94 T HA 0.714 5.064 4.350 -0.001 0.000 0.286 94 T C -0.714 174.117 174.700 0.219 0.000 1.025 94 T CA -0.533 61.685 62.100 0.196 0.000 1.039 94 T CB 1.186 70.143 68.868 0.147 0.000 1.068 94 T HN 0.860 nan 8.240 nan 0.000 0.497 95 F N 2.007 122.011 119.950 0.091 0.000 2.569 95 F HA 0.689 5.215 4.527 -0.001 0.000 0.312 95 F C -1.863 174.011 175.800 0.125 0.000 1.109 95 F CA -1.394 56.642 58.000 0.059 0.000 0.919 95 F CB 1.841 40.844 39.000 0.004 0.000 1.211 95 F HN 0.854 nan 8.300 nan 0.000 0.446 96 Y N 5.158 124.886 120.300 -0.954 0.000 2.534 96 Y HA 0.599 5.149 4.550 -0.001 0.000 0.345 96 Y C -1.695 173.652 175.900 -0.922 0.000 1.031 96 Y CA -0.494 57.177 58.100 -0.715 0.000 1.022 96 Y CB 1.757 40.025 38.460 -0.320 0.000 1.292 96 Y HN 0.799 nan 8.280 nan 0.000 0.459 97 Q N 6.498 125.445 119.800 -1.421 0.000 2.430 97 Q HA 0.317 4.657 4.340 -0.001 0.000 0.253 97 Q C -1.860 173.677 176.000 -0.772 0.000 0.945 97 Q CA -0.691 54.562 55.803 -0.917 0.000 0.964 97 Q CB 1.849 30.309 28.738 -0.463 0.000 1.460 97 Q HN 0.954 nan 8.270 nan 0.000 0.428 98 M N 3.153 122.446 119.600 -0.511 0.000 2.233 98 M HA 0.223 4.702 4.480 -0.001 0.000 0.350 98 M C -0.572 175.649 176.300 -0.133 0.000 1.176 98 M CA 0.091 55.237 55.300 -0.257 0.000 1.150 98 M CB 0.802 33.355 32.600 -0.078 0.000 1.530 98 M HN 0.625 nan 8.290 nan 0.000 0.459 99 Q N 2.137 121.887 119.800 -0.083 0.000 2.180 99 Q HA 0.154 4.493 4.340 -0.001 0.000 0.241 99 Q C 0.132 176.121 176.000 -0.018 0.000 0.970 99 Q CA -0.450 55.334 55.803 -0.032 0.000 0.919 99 Q CB 0.790 29.520 28.738 -0.014 0.000 1.222 99 Q HN 0.667 nan 8.270 nan 0.000 0.482 100 D N 0.621 121.017 120.400 -0.005 0.000 2.265 100 D HA -0.154 4.486 4.640 -0.001 0.000 0.208 100 D C 1.170 177.469 176.300 -0.001 0.000 0.977 100 D CA 1.077 55.077 54.000 -0.001 0.000 0.871 100 D CB -0.073 40.729 40.800 0.003 0.000 0.925 100 D HN 0.662 nan 8.370 nan 0.000 0.485 101 N N -1.222 117.477 118.700 -0.002 0.000 2.322 101 N HA 0.082 4.821 4.740 -0.001 0.000 0.194 101 N C 1.241 176.751 175.510 -0.000 0.000 1.126 101 N CA 0.525 53.574 53.050 -0.000 0.000 0.845 101 N CB 0.637 39.124 38.487 -0.000 0.000 0.976 101 N HN 0.059 nan 8.380 nan 0.000 0.475 102 G N -0.765 108.034 108.800 -0.002 0.000 2.176 102 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.253 102 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.253 102 G C 0.143 175.046 174.900 0.004 0.000 0.979 102 G CA 0.511 45.613 45.100 0.004 0.000 0.641 102 G HN 0.786 nan 8.290 nan 0.000 0.530 103 K N 1.322 121.718 120.400 -0.007 0.000 2.138 103 K HA 0.867 5.186 4.320 -0.001 0.000 0.263 103 K C -2.172 174.403 176.600 -0.041 0.000 0.965 103 K CA -1.321 54.961 56.287 -0.008 0.000 0.868 103 K CB 1.507 34.003 32.500 -0.006 0.000 1.083 103 K HN 0.275 nan 8.250 nan 0.000 0.443 104 P HA 0.461 nan 4.420 nan 0.000 0.279 104 P C -0.830 176.390 177.300 -0.135 0.000 1.252 104 P CA -0.481 62.526 63.100 -0.156 0.000 0.811 104 P CB 1.171 32.857 31.700 -0.023 0.000 1.035 105 V N 1.105 120.893 119.914 -0.210 0.000 2.448 105 V HA 0.466 4.586 4.120 -0.001 0.000 0.295 105 V C 0.163 176.220 176.094 -0.062 0.000 1.025 105 V CA -0.461 61.787 62.300 -0.087 0.000 0.859 105 V CB 1.101 32.953 31.823 0.049 0.000 0.988 105 V HN 0.523 nan 8.190 nan 0.000 0.431 106 E N 2.228 122.447 120.200 0.031 0.000 2.343 106 E HA 0.855 5.205 4.350 -0.001 0.000 0.270 106 E C -0.181 176.497 176.600 0.131 0.000 0.895 106 E CA -0.803 55.679 56.400 0.136 0.000 0.767 106 E CB 2.824 32.631 29.700 0.179 0.000 1.248 106 E HN 0.970 nan 8.360 nan 0.000 0.440 107 G N 1.265 110.200 108.800 0.226 0.000 2.547 107 G HA2 0.417 4.376 3.960 -0.001 0.000 0.291 107 G HA3 0.417 4.376 3.960 -0.001 0.000 0.291 107 G C -1.740 173.289 174.900 0.216 0.000 1.471 107 G CA -0.712 44.452 45.100 0.106 0.000 0.798 107 G HN 0.627 nan 8.290 nan 0.000 0.504 108 H N -1.230 117.965 119.070 0.209 0.000 3.008 108 H HA 0.902 5.457 4.556 -0.001 0.000 0.354 108 H C -0.553 174.848 175.328 0.123 0.000 1.252 108 H CA -0.745 55.399 56.048 0.159 0.000 1.117 108 H CB 1.843 31.694 29.762 0.148 0.000 1.857 108 H HN 1.782 nan 8.280 nan 0.000 0.547 109 A N 0.477 123.467 122.820 0.282 0.000 2.515 109 A HA 0.348 4.668 4.320 -0.001 0.000 0.292 109 A C 0.216 177.891 177.584 0.152 0.000 1.065 109 A CA -0.095 52.057 52.037 0.191 0.000 0.641 109 A CB 0.704 19.757 19.000 0.088 0.000 1.306 109 A HN 0.597 nan 8.150 nan 0.000 0.441 110 S N -0.406 115.370 115.700 0.127 0.000 2.419 110 S HA -0.020 4.449 4.470 -0.001 0.000 0.233 110 S C 0.720 175.391 174.600 0.119 0.000 1.016 110 S CA 1.763 60.039 58.200 0.126 0.000 0.974 110 S CB -0.072 63.203 63.200 0.125 0.000 0.786 110 S HN 0.644 nan 8.310 nan 0.000 0.492 111 Q N 0.242 120.078 119.800 0.061 0.000 2.284 111 Q HA 0.351 4.691 4.340 -0.001 0.000 0.269 111 Q C -1.830 174.134 176.000 -0.060 0.000 1.026 111 Q CA -0.494 55.278 55.803 -0.051 0.000 0.831 111 Q CB 1.067 29.790 28.738 -0.024 0.000 1.322 111 Q HN 0.148 nan 8.270 nan 0.000 0.419 112 M N 3.765 123.302 119.600 -0.105 0.000 2.047 112 M HA 0.219 4.699 4.480 -0.001 0.000 0.342 112 M C -0.986 175.293 176.300 -0.035 0.000 1.058 112 M CA -0.534 54.734 55.300 -0.053 0.000 0.991 112 M CB 0.452 33.049 32.600 -0.006 0.000 1.474 112 M HN 0.597 nan 8.290 nan 0.000 0.419 113 H N 3.078 122.082 119.070 -0.110 0.000 2.594 113 H HA 0.326 4.881 4.556 -0.001 0.000 0.304 113 H C -1.912 173.414 175.328 -0.003 0.000 1.068 113 H CA -0.052 55.957 56.048 -0.065 0.000 1.308 113 H CB 0.577 30.292 29.762 -0.079 0.000 1.409 113 H HN 0.596 nan 8.280 nan 0.000 0.460 114 Y N 4.622 124.716 120.300 -0.344 0.000 2.338 114 Y HA 0.278 4.828 4.550 -0.000 0.000 0.328 114 Y C -0.867 174.874 175.900 -0.264 0.000 0.965 114 Y CA -0.864 57.092 58.100 -0.239 0.000 1.208 114 Y CB 0.901 39.297 38.460 -0.107 0.000 1.132 114 Y HN 0.649 nan 8.280 nan 0.000 0.469 115 E N 7.046 127.091 120.200 -0.259 0.000 2.046 115 E HA 0.100 4.449 4.350 -0.001 0.000 0.279 115 E C 0.461 176.824 176.600 -0.396 0.000 0.989 115 E CA -0.228 56.009 56.400 -0.271 0.000 0.798 115 E CB 1.839 31.567 29.700 0.045 0.000 1.086 115 E HN 0.883 nan 8.360 nan 0.000 0.399 116 L N 2.885 123.757 121.223 -0.585 0.000 2.046 116 L HA -0.247 4.093 4.340 -0.001 0.000 0.208 116 L C 2.209 178.957 176.870 -0.204 0.000 1.077 116 L CA 1.582 56.088 54.840 -0.558 0.000 0.747 116 L CB -0.107 41.703 42.059 -0.416 0.000 0.896 116 L HN 0.662 nan 8.230 nan 0.000 0.432 117 A N 0.049 122.790 122.820 -0.132 0.000 1.865 117 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 117 A C 2.448 180.015 177.584 -0.028 0.000 1.191 117 A CA 2.505 54.505 52.037 -0.061 0.000 0.623 117 A CB -0.871 18.100 19.000 -0.049 0.000 0.826 117 A HN 0.384 nan 8.150 nan 0.000 0.444 118 K N -0.803 119.593 120.400 -0.008 0.000 2.459 118 K HA 0.115 4.434 4.320 -0.001 0.000 0.193 118 K C 0.546 177.192 176.600 0.077 0.000 1.030 118 K CA 1.062 57.359 56.287 0.017 0.000 1.026 118 K CB -0.640 31.857 32.500 -0.006 0.000 0.809 118 K HN 0.527 nan 8.250 nan 0.000 0.504 119 D N -0.983 119.476 120.400 0.098 0.000 2.735 119 D HA -0.200 4.440 4.640 -0.001 0.000 0.235 119 D C -0.880 175.563 176.300 0.239 0.000 1.175 119 D CA 0.642 54.762 54.000 0.200 0.000 0.683 119 D CB -1.983 38.888 40.800 0.119 0.000 1.008 119 D HN 0.632 nan 8.370 nan 0.000 0.416 120 F N 0.389 120.393 119.950 0.090 0.000 2.477 120 F HA 0.516 5.043 4.527 -0.000 0.000 0.335 120 F C -0.746 175.126 175.800 0.120 0.000 1.130 120 F CA -0.823 57.206 58.000 0.048 0.000 0.948 120 F CB 1.241 40.270 39.000 0.048 0.000 1.154 120 F HN -0.171 nan 8.300 nan 0.000 0.439 121 V N 6.859 126.587 119.914 -0.310 0.000 2.417 121 V HA 0.467 4.587 4.120 -0.001 0.000 0.291 121 V C -0.651 175.140 176.094 -0.505 0.000 1.024 121 V CA -0.807 61.284 62.300 -0.349 0.000 0.861 121 V CB 1.475 33.024 31.823 -0.455 0.000 0.985 121 V HN 0.557 nan 8.190 nan 0.000 0.436 122 V N 6.279 125.957 119.914 -0.393 0.000 2.409 122 V HA 0.497 4.616 4.120 -0.001 0.000 0.291 122 V C -0.253 175.754 176.094 -0.145 0.000 1.020 122 V CA -0.521 61.603 62.300 -0.294 0.000 0.848 122 V CB 1.630 33.290 31.823 -0.271 0.000 0.990 122 V HN 0.651 nan 8.190 nan 0.000 0.430 123 L N 4.925 126.075 121.223 -0.122 0.000 2.296 123 L HA 0.801 5.141 4.340 -0.001 0.000 0.286 123 L C 0.182 177.039 176.870 -0.021 0.000 1.023 123 L CA -0.313 54.485 54.840 -0.069 0.000 0.812 123 L CB 1.685 43.693 42.059 -0.084 0.000 1.223 123 L HN 0.752 nan 8.230 nan 0.000 0.421 124 T N -1.562 112.995 114.554 0.005 0.000 2.893 124 T HA 0.765 5.115 4.350 -0.001 0.000 0.291 124 T C 0.133 174.867 174.700 0.056 0.000 1.028 124 T CA -0.377 61.741 62.100 0.030 0.000 0.995 124 T CB 1.997 70.878 68.868 0.021 0.000 1.051 124 T HN 1.115 nan 8.240 nan 0.000 0.470 125 G N 2.664 111.502 108.800 0.063 0.000 3.110 125 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.506 125 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.506 125 G C -0.002 174.953 174.900 0.092 0.000 1.077 125 G CA -0.467 44.679 45.100 0.076 0.000 0.960 125 G HN 1.356 nan 8.290 nan 0.000 0.434 126 N N -2.403 116.350 118.700 0.089 0.000 2.714 126 N HA -0.182 4.557 4.740 -0.001 0.000 0.252 126 N C 0.849 176.443 175.510 0.140 0.000 1.014 126 N CA 1.600 54.716 53.050 0.111 0.000 0.735 126 N CB -1.158 37.398 38.487 0.115 0.000 0.924 126 N HN 2.021 nan 8.380 nan 0.000 0.540 127 A N 0.242 123.117 122.820 0.091 0.000 2.371 127 A HA 0.503 4.823 4.320 -0.001 0.000 0.257 127 A C -0.247 177.357 177.584 0.035 0.000 1.089 127 A CA -0.098 51.967 52.037 0.047 0.000 0.794 127 A CB 0.558 19.564 19.000 0.009 0.000 1.029 127 A HN 0.398 nan 8.150 nan 0.000 0.488 128 Y N 1.422 121.552 120.300 -0.283 0.000 2.433 128 Y HA 0.581 5.131 4.550 0.000 0.000 0.337 128 Y C -1.698 174.018 175.900 -0.307 0.000 1.026 128 Y CA -1.177 56.716 58.100 -0.345 0.000 1.037 128 Y CB 1.687 39.786 38.460 -0.601 0.000 1.245 128 Y HN 0.714 nan 8.280 nan 0.000 0.443 129 L N 5.500 126.155 121.223 -0.948 0.000 2.408 129 L HA 0.612 4.951 4.340 -0.001 0.000 0.268 129 L C -1.548 174.798 176.870 -0.873 0.000 0.986 129 L CA -0.397 53.989 54.840 -0.757 0.000 0.820 129 L CB 2.307 44.066 42.059 -0.499 0.000 1.303 129 L HN 0.785 nan 8.230 nan 0.000 0.411 130 Q N 2.709 122.172 119.800 -0.562 0.000 2.323 130 Q HA 0.577 4.917 4.340 -0.001 0.000 0.271 130 Q C -1.572 174.307 176.000 -0.202 0.000 1.048 130 Q CA -0.640 54.946 55.803 -0.362 0.000 0.792 130 Q CB 2.171 30.815 28.738 -0.157 0.000 1.280 130 Q HN 0.680 nan 8.270 nan 0.000 0.441 131 Q N 1.220 120.922 119.800 -0.164 0.000 2.445 131 Q HA 0.304 4.644 4.340 -0.001 0.000 0.281 131 Q C -0.103 175.861 176.000 -0.059 0.000 1.101 131 Q CA -0.344 55.392 55.803 -0.112 0.000 0.833 131 Q CB 1.979 30.636 28.738 -0.135 0.000 1.416 131 Q HN 0.549 nan 8.270 nan 0.000 0.451 132 V N 1.152 121.043 119.914 -0.038 0.000 2.392 132 V HA -0.160 3.960 4.120 -0.001 0.000 0.249 132 V C 0.569 176.654 176.094 -0.015 0.000 1.059 132 V CA 2.864 65.154 62.300 -0.016 0.000 1.051 132 V CB -0.145 31.672 31.823 -0.010 0.000 0.658 132 V HN 0.935 nan 8.190 nan 0.000 0.455 133 D N -0.538 119.846 120.400 -0.026 0.000 2.402 133 D HA 0.195 4.835 4.640 -0.001 0.000 0.216 133 D C 0.364 176.645 176.300 -0.032 0.000 1.128 133 D CA 0.793 54.779 54.000 -0.023 0.000 0.833 133 D CB 0.162 40.950 40.800 -0.021 0.000 0.971 133 D HN 0.649 nan 8.370 nan 0.000 0.503 134 S N -0.267 115.406 115.700 -0.046 0.000 2.586 134 S HA 0.410 4.880 4.470 -0.001 0.000 0.277 134 S C -1.612 172.932 174.600 -0.094 0.000 1.131 134 S CA -1.087 57.076 58.200 -0.061 0.000 0.848 134 S CB 1.318 64.473 63.200 -0.075 0.000 1.091 134 S HN 0.338 nan 8.310 nan 0.000 0.453 135 N N 1.120 119.765 118.700 -0.091 0.000 2.525 135 N HA 0.721 5.461 4.740 -0.001 0.000 0.270 135 N C -1.475 173.941 175.510 -0.158 0.000 1.321 135 N CA -1.012 51.937 53.050 -0.168 0.000 0.797 135 N CB 1.889 40.346 38.487 -0.051 0.000 1.529 135 N HN 0.726 nan 8.380 nan 0.000 0.491 136 I N -0.773 119.638 120.570 -0.265 0.000 2.644 136 I HA 0.443 4.612 4.170 -0.001 0.000 0.291 136 I C -0.563 175.496 176.117 -0.097 0.000 1.180 136 I CA -0.721 60.481 61.300 -0.163 0.000 1.040 136 I CB 2.025 39.900 38.000 -0.208 0.000 1.255 136 I HN 0.791 nan 8.210 nan 0.000 0.422 137 K N 3.546 123.965 120.400 0.032 0.000 2.426 137 K HA 0.948 5.268 4.320 -0.001 0.000 0.254 137 K C -0.474 176.154 176.600 0.046 0.000 0.936 137 K CA -0.222 56.134 56.287 0.115 0.000 0.801 137 K CB 2.009 34.618 32.500 0.182 0.000 1.139 137 K HN 1.064 nan 8.250 nan 0.000 0.424 138 G N -0.305 108.522 108.800 0.045 0.000 2.488 138 G HA2 0.425 4.385 3.960 -0.001 0.000 0.301 138 G HA3 0.425 4.385 3.960 -0.001 0.000 0.301 138 G C -0.795 174.139 174.900 0.057 0.000 1.339 138 G CA -0.243 44.881 45.100 0.039 0.000 0.803 138 G HN 0.398 nan 8.290 nan 0.000 0.482 139 D N -0.644 119.801 120.400 0.074 0.000 2.346 139 D HA 0.110 4.750 4.640 -0.001 0.000 0.206 139 D C 0.568 176.918 176.300 0.082 0.000 1.001 139 D CA 0.893 54.938 54.000 0.076 0.000 0.871 139 D CB 0.957 41.802 40.800 0.074 0.000 0.943 139 D HN 0.375 nan 8.370 nan 0.000 0.518 140 K N 0.910 121.380 120.400 0.117 0.000 2.571 140 K HA 0.391 4.710 4.320 -0.001 0.000 0.252 140 K C -1.966 174.736 176.600 0.169 0.000 0.956 140 K CA -0.410 55.959 56.287 0.136 0.000 0.822 140 K CB 1.509 34.102 32.500 0.154 0.000 1.286 140 K HN -0.206 nan 8.250 nan 0.000 0.439 141 I N 4.013 124.623 120.570 0.066 0.000 2.439 141 I HA 0.260 4.429 4.170 -0.001 0.000 0.285 141 I C -0.177 175.934 176.117 -0.009 0.000 1.021 141 I CA -0.843 60.459 61.300 0.004 0.000 1.091 141 I CB 2.139 40.077 38.000 -0.103 0.000 1.242 141 I HN 0.709 nan 8.210 nan 0.000 0.439 142 T N 2.231 116.828 114.554 0.072 0.000 2.902 142 T HA 0.505 4.855 4.350 -0.001 0.000 0.283 142 T C -0.907 173.866 174.700 0.123 0.000 1.009 142 T CA -0.601 61.525 62.100 0.044 0.000 1.051 142 T CB 1.962 71.017 68.868 0.310 0.000 0.999 142 T HN 0.409 nan 8.240 nan 0.000 0.474 143 Y N 3.316 123.552 120.300 -0.107 0.000 2.359 143 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 143 Y C -1.579 174.370 175.900 0.081 0.000 1.098 143 Y CA -2.254 55.808 58.100 -0.063 0.000 1.272 143 Y CB 0.624 38.949 38.460 -0.226 0.000 1.112 143 Y HN 0.645 nan 8.280 nan 0.000 0.481 144 L N 7.524 128.882 121.223 0.225 0.000 2.363 144 L HA 0.154 4.494 4.340 -0.001 0.000 0.286 144 L C 1.146 177.920 176.870 -0.160 0.000 1.106 144 L CA 0.316 55.228 54.840 0.120 0.000 0.859 144 L CB 0.716 42.854 42.059 0.132 0.000 1.223 144 L HN 0.607 nan 8.230 nan 0.000 0.446 145 V N 3.750 123.437 119.914 -0.378 0.000 2.358 145 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 145 V C 2.164 178.168 176.094 -0.150 0.000 1.047 145 V CA 1.953 63.963 62.300 -0.482 0.000 1.035 145 V CB -0.956 30.607 31.823 -0.433 0.000 0.658 145 V HN 0.826 nan 8.190 nan 0.000 0.452 146 K N -0.056 120.302 120.400 -0.069 0.000 2.911 146 K HA 0.264 4.583 4.320 -0.001 0.000 0.239 146 K C 1.095 177.690 176.600 -0.007 0.000 1.090 146 K CA 0.648 56.922 56.287 -0.022 0.000 1.225 146 K CB -0.513 31.983 32.500 -0.007 0.000 1.087 146 K HN 0.644 nan 8.250 nan 0.000 0.464 147 E N -1.155 119.045 120.200 0.001 0.000 2.629 147 E HA -0.017 4.332 4.350 -0.001 0.000 0.203 147 E C -0.482 176.145 176.600 0.045 0.000 0.939 147 E CA -0.004 56.408 56.400 0.020 0.000 1.439 147 E CB 0.653 30.367 29.700 0.024 0.000 1.490 147 E HN 0.356 nan 8.360 nan 0.000 0.804 148 Q N 0.004 119.845 119.800 0.067 0.000 2.451 148 Q HA -0.207 4.132 4.340 -0.001 0.000 0.305 148 Q C -0.917 175.161 176.000 0.131 0.000 1.345 148 Q CA 1.600 57.480 55.803 0.128 0.000 0.854 148 Q CB -1.814 26.973 28.738 0.082 0.000 1.162 148 Q HN 0.252 nan 8.270 nan 0.000 0.440 149 K N -0.030 120.466 120.400 0.160 0.000 2.397 149 K HA 0.848 5.167 4.320 -0.001 0.000 0.253 149 K C -0.290 176.424 176.600 0.189 0.000 0.932 149 K CA -0.332 56.030 56.287 0.125 0.000 0.795 149 K CB 1.380 33.931 32.500 0.085 0.000 1.159 149 K HN 0.232 nan 8.250 nan 0.000 0.424 150 M N 1.958 121.609 119.600 0.085 0.000 2.465 150 M HA 0.472 4.952 4.480 -0.001 0.000 0.316 150 M C -0.581 175.697 176.300 -0.036 0.000 1.121 150 M CA -0.785 54.535 55.300 0.033 0.000 0.934 150 M CB 2.388 34.912 32.600 -0.127 0.000 1.692 150 M HN 0.689 nan 8.290 nan 0.000 0.444 151 Q N 1.066 120.838 119.800 -0.046 0.000 2.394 151 Q HA 0.883 5.223 4.340 -0.001 0.000 0.273 151 Q C -1.374 174.432 176.000 -0.324 0.000 1.089 151 Q CA -0.947 54.729 55.803 -0.211 0.000 0.812 151 Q CB 3.137 31.780 28.738 -0.158 0.000 1.353 151 Q HN 0.843 nan 8.270 nan 0.000 0.438 152 A N 1.690 124.166 122.820 -0.573 0.000 2.475 152 A HA 0.896 5.215 4.320 -0.001 0.000 0.301 152 A C -1.630 175.548 177.584 -0.676 0.000 1.059 152 A CA -0.428 51.348 52.037 -0.435 0.000 0.710 152 A CB 0.998 19.860 19.000 -0.229 0.000 1.288 152 A HN 0.576 nan 8.150 nan 0.000 0.408 153 F N 0.331 120.277 119.950 -0.007 0.000 2.613 153 F HA 0.712 5.239 4.527 -0.001 0.000 0.314 153 F C 0.618 176.419 175.800 0.002 0.000 1.075 153 F CA -0.343 57.658 58.000 0.001 0.000 0.945 153 F CB 2.593 41.597 39.000 0.006 0.000 1.310 153 F HN 0.671 nan 8.300 nan 0.000 0.467 154 S N -0.562 115.264 115.700 0.209 0.000 2.599 154 S HA 0.638 5.108 4.470 -0.001 0.000 0.294 154 S C -1.617 173.043 174.600 0.100 0.000 1.094 154 S CA -1.046 57.224 58.200 0.117 0.000 0.931 154 S CB 2.133 65.377 63.200 0.074 0.000 1.093 154 S HN 0.420 nan 8.310 nan 0.000 0.488 155 D N 1.571 122.011 120.400 0.068 0.000 2.283 155 D HA 0.465 5.105 4.640 -0.001 0.000 0.248 155 D C 0.451 176.775 176.300 0.040 0.000 1.072 155 D CA -0.119 53.909 54.000 0.047 0.000 0.929 155 D CB 0.724 41.546 40.800 0.037 0.000 1.182 155 D HN 0.912 nan 8.370 nan 0.000 0.433 156 K N 0.332 120.751 120.400 0.031 0.000 2.513 156 K HA 0.315 4.634 4.320 -0.001 0.000 0.275 156 K C 1.253 177.867 176.600 0.024 0.000 1.025 156 K CA 0.524 56.826 56.287 0.026 0.000 1.125 156 K CB -1.030 31.481 32.500 0.019 0.000 0.843 156 K HN 0.853 nan 8.250 nan 0.000 0.486 157 G N -1.029 107.786 108.800 0.023 0.000 2.176 157 G HA2 0.115 4.074 3.960 -0.001 0.000 0.253 157 G HA3 0.115 4.074 3.960 -0.001 0.000 0.253 157 G C 0.449 175.363 174.900 0.023 0.000 0.979 157 G CA 1.251 46.363 45.100 0.021 0.000 0.641 157 G HN 1.797 nan 8.290 nan 0.000 0.530 158 K N -0.476 119.941 120.400 0.028 0.000 2.331 158 K HA 1.009 5.328 4.320 -0.001 0.000 0.238 158 K C 0.136 176.755 176.600 0.032 0.000 1.058 158 K CA -0.188 56.117 56.287 0.030 0.000 0.871 158 K CB 1.108 33.629 32.500 0.035 0.000 1.292 158 K HN 0.676 nan 8.250 nan 0.000 0.470 159 R N -0.663 119.855 120.500 0.031 0.000 2.739 159 R HA 0.600 4.939 4.340 -0.001 0.000 0.271 159 R C -1.257 175.057 176.300 0.024 0.000 1.010 159 R CA -1.098 55.018 56.100 0.026 0.000 0.897 159 R CB 2.241 32.552 30.300 0.018 0.000 1.236 159 R HN 0.346 nan 8.270 nan 0.000 0.466 160 V N 1.334 121.254 119.914 0.011 0.000 2.509 160 V HA 0.342 4.462 4.120 -0.001 0.000 0.284 160 V C -0.036 176.055 176.094 -0.006 0.000 1.047 160 V CA -0.148 62.149 62.300 -0.004 0.000 0.952 160 V CB 1.709 33.508 31.823 -0.039 0.000 0.988 160 V HN 0.735 nan 8.190 nan 0.000 0.469 161 T N 3.221 117.776 114.554 0.002 0.000 2.786 161 T HA 0.480 4.829 4.350 -0.001 0.000 0.283 161 T C -0.176 174.522 174.700 -0.004 0.000 0.992 161 T CA -0.370 61.733 62.100 0.006 0.000 0.954 161 T CB 1.262 70.146 68.868 0.027 0.000 0.934 161 T HN 0.705 nan 8.240 nan 0.000 0.440 162 T N 2.642 117.185 114.554 -0.017 0.000 2.824 162 T HA 0.646 4.995 4.350 -0.001 0.000 0.282 162 T C -0.707 173.983 174.700 -0.017 0.000 0.993 162 T CA -0.662 61.418 62.100 -0.033 0.000 0.967 162 T CB 1.576 70.414 68.868 -0.051 0.000 0.960 162 T HN 0.540 nan 8.240 nan 0.000 0.441 163 V N 4.445 124.351 119.914 -0.013 0.000 2.638 163 V HA 0.709 4.828 4.120 -0.001 0.000 0.306 163 V C -1.802 174.282 176.094 -0.016 0.000 1.052 163 V CA -1.022 61.275 62.300 -0.006 0.000 0.885 163 V CB 1.409 33.240 31.823 0.014 0.000 0.999 163 V HN 0.611 nan 8.190 nan 0.000 0.424 164 L N 6.932 128.146 121.223 -0.015 0.000 2.272 164 L HA 0.576 4.915 4.340 -0.001 0.000 0.289 164 L C 0.103 176.967 176.870 -0.010 0.000 1.032 164 L CA -0.206 54.623 54.840 -0.018 0.000 0.810 164 L CB 1.495 43.543 42.059 -0.019 0.000 1.205 164 L HN 0.598 nan 8.230 nan 0.000 0.422 165 V N 5.565 125.474 119.914 -0.009 0.000 2.465 165 V HA 0.365 4.485 4.120 -0.001 0.000 0.279 165 V C -1.970 174.122 176.094 -0.004 0.000 1.045 165 V CA -1.646 60.653 62.300 -0.002 0.000 0.938 165 V CB 1.148 32.971 31.823 0.001 0.000 0.986 165 V HN 0.640 nan 8.190 nan 0.000 0.467 166 P HA 0.059 nan 4.420 nan 0.000 0.268 166 P C 0.138 177.437 177.300 -0.001 0.000 1.204 166 P CA -0.021 63.078 63.100 -0.002 0.000 0.768 166 P CB 0.533 32.233 31.700 -0.000 0.000 0.842 167 S N 3.292 118.991 115.700 -0.002 0.000 3.944 167 S HA 0.020 4.490 4.470 -0.001 0.000 0.215 167 S C 0.580 175.180 174.600 -0.000 0.000 1.220 167 S CA 0.183 58.382 58.200 -0.002 0.000 0.950 167 S CB -1.283 61.916 63.200 -0.003 0.000 1.615 167 S HN 0.635 nan 8.310 nan 0.000 0.466 168 Q N 2.673 122.474 119.800 0.001 0.000 1.223 168 Q HA -0.002 4.338 4.340 -0.001 0.000 0.123 168 Q C -0.081 175.921 176.000 0.003 0.000 0.653 168 Q CA -0.022 55.783 55.803 0.002 0.000 0.595 168 Q CB -0.952 27.787 28.738 0.001 0.000 1.050 168 Q HN 0.596 nan 8.270 nan 0.000 0.319 169 L N 1.814 123.039 121.223 0.004 0.000 2.728 169 L HA 0.369 4.709 4.340 -0.001 0.000 0.238 169 L C 0.264 177.138 176.870 0.008 0.000 1.143 169 L CA 0.084 54.928 54.840 0.006 0.000 0.937 169 L CB 0.615 42.678 42.059 0.006 0.000 1.225 169 L HN 0.085 nan 8.230 nan 0.000 0.507 170 Q N 0.643 120.446 119.800 0.006 0.000 2.243 170 Q HA 0.398 4.738 4.340 -0.001 0.000 0.252 170 Q C 0.007 176.013 176.000 0.009 0.000 0.909 170 Q CA 0.047 55.854 55.803 0.007 0.000 0.922 170 Q CB 1.361 30.101 28.738 0.003 0.000 1.215 170 Q HN 0.331 nan 8.270 nan 0.000 0.427 171 D N 0.000 120.407 120.400 0.012 0.000 6.856 171 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 171 D CA 0.000 54.009 54.000 0.014 0.000 0.868 171 D CB 0.000 40.812 40.800 0.020 0.000 0.688 171 D HN 0.000 nan 8.370 nan 0.000 0.683