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 1n8o_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 6.137 126.059 119.914 0.013 0.000 2.455 17 V HA 0.280 4.404 4.120 0.007 0.000 0.273 17 V C 0.818 176.917 176.094 0.009 0.000 1.045 17 V CA 0.163 62.476 62.300 0.022 0.000 0.976 17 V CB 0.711 32.556 31.823 0.036 0.000 0.993 17 V HN 1.006 nan 8.190 nan 0.000 0.475 18 N N 2.319 121.024 118.700 0.009 0.000 2.815 18 N HA -0.145 4.599 4.740 0.007 0.000 0.249 18 N C 0.610 176.120 175.510 -0.000 0.000 1.114 18 N CA 0.289 53.343 53.050 0.006 0.000 0.717 18 N CB -0.690 37.802 38.487 0.008 0.000 1.074 18 N HN 0.865 nan 8.380 nan 0.000 0.555 19 G N 0.538 109.334 108.800 -0.008 0.000 2.641 19 G HA2 0.599 4.563 3.960 0.007 0.000 0.239 19 G HA3 0.599 4.563 3.960 0.007 0.000 0.239 19 G C -0.237 174.661 174.900 -0.003 0.000 1.402 19 G CA -0.054 45.037 45.100 -0.014 0.000 1.046 19 G HN 0.371 nan 8.290 nan 0.000 0.565 20 E N -1.404 118.797 120.200 0.001 0.000 2.433 20 E HA 0.368 4.722 4.350 0.007 0.000 0.278 20 E C -1.123 175.495 176.600 0.031 0.000 0.976 20 E CA -0.808 55.603 56.400 0.020 0.000 0.793 20 E CB 1.776 31.496 29.700 0.034 0.000 1.311 20 E HN 0.424 nan 8.360 nan 0.000 0.460 21 E N 0.898 121.130 120.200 0.053 0.000 2.360 21 E HA 0.331 4.685 4.350 0.007 0.000 0.269 21 E C -0.577 176.119 176.600 0.160 0.000 1.022 21 E CA -0.239 56.222 56.400 0.101 0.000 0.887 21 E CB 0.857 30.638 29.700 0.135 0.000 0.990 21 E HN 0.562 nan 8.360 nan 0.000 0.426 22 A N 3.624 126.592 122.820 0.246 0.000 2.366 22 A HA 0.215 4.540 4.320 0.007 0.000 0.249 22 A C -0.201 177.464 177.584 0.133 0.000 1.084 22 A CA -0.585 51.609 52.037 0.263 0.000 0.794 22 A CB 0.803 20.030 19.000 0.378 0.000 1.034 22 A HN 0.515 nan 8.150 nan 0.000 0.491 23 V N 3.383 123.255 119.914 -0.071 0.000 2.585 23 V HA 0.124 4.249 4.120 0.007 0.000 0.296 23 V C -1.935 173.892 176.094 -0.445 0.000 1.035 23 V CA -0.719 61.430 62.300 -0.251 0.000 1.084 23 V CB 0.676 32.351 31.823 -0.246 0.000 0.953 23 V HN 0.746 nan 8.190 nan 0.000 0.483 24 P HA 0.132 nan 4.420 nan 0.000 0.261 24 P C 0.885 177.935 177.300 -0.418 0.000 1.183 24 P CA 1.419 63.972 63.100 -0.911 0.000 0.761 24 P CB 0.361 31.502 31.700 -0.932 0.000 0.785 25 G N 2.872 111.520 108.800 -0.254 0.000 2.162 25 G HA2 -0.310 3.654 3.960 0.007 0.000 0.260 25 G HA3 -0.310 3.654 3.960 0.007 0.000 0.260 25 G C 0.980 175.692 174.900 -0.312 0.000 0.976 25 G CA 0.559 45.535 45.100 -0.207 0.000 0.655 25 G HN 0.611 nan 8.290 nan 0.000 0.533 26 S N -1.843 113.603 115.700 -0.423 0.000 2.593 26 S HA 0.263 4.737 4.470 0.007 0.000 0.217 26 S C 0.504 174.489 174.600 -1.026 0.000 0.966 26 S CA 0.291 58.081 58.200 -0.684 0.000 0.914 26 S CB -0.201 62.542 63.200 -0.762 0.000 0.776 26 S HN 0.616 nan 8.310 nan 0.000 0.523 27 W N 2.073 123.076 121.300 -0.495 0.000 2.104 27 W HA 0.416 5.079 4.660 0.005 0.000 0.291 27 W C -2.299 173.637 176.519 -0.972 0.000 0.936 27 W CA -1.959 54.852 57.345 -0.890 0.000 1.856 27 W CB 1.462 30.584 29.460 -0.563 0.000 2.036 27 W HN 0.080 nan 8.180 nan 0.000 0.393 28 P HA -0.136 nan 4.420 nan 0.000 0.229 28 P C 0.973 178.148 177.300 -0.207 0.000 1.160 28 P CA 1.174 64.038 63.100 -0.393 0.000 0.777 28 P CB 0.032 31.541 31.700 -0.320 0.000 0.814 29 W N 0.030 121.351 121.300 0.035 0.000 2.800 29 W HA 0.240 4.906 4.660 0.010 0.000 0.249 29 W C 0.679 177.250 176.519 0.087 0.000 1.294 29 W CA -0.394 56.974 57.345 0.039 0.000 1.402 29 W CB -1.570 27.915 29.460 0.042 0.000 1.126 29 W HN -0.119 nan 8.180 nan 0.000 0.652 30 Q N 2.885 122.715 119.800 0.050 0.000 2.286 30 Q HA 0.323 4.667 4.340 0.007 0.000 0.267 30 Q C -0.179 175.959 176.000 0.230 0.000 1.028 30 Q CA -0.276 55.617 55.803 0.149 0.000 0.901 30 Q CB 0.982 29.712 28.738 -0.013 0.000 1.183 30 Q HN 0.248 nan 8.270 nan 0.000 0.392 31 V N 0.901 120.968 119.914 0.254 0.000 3.103 31 V HA 0.886 5.010 4.120 0.007 0.000 0.318 31 V C -0.544 175.713 176.094 0.271 0.000 1.114 31 V CA -0.679 61.761 62.300 0.234 0.000 1.020 31 V CB 1.896 33.805 31.823 0.145 0.000 1.085 31 V HN 0.730 nan 8.190 nan 0.000 0.446 32 S N 1.154 116.933 115.700 0.132 0.000 2.513 32 S HA 0.759 5.233 4.470 0.007 0.000 0.299 32 S C -0.904 173.611 174.600 -0.142 0.000 1.087 32 S CA -0.774 57.459 58.200 0.054 0.000 1.012 32 S CB 1.015 64.123 63.200 -0.154 0.000 1.044 32 S HN 0.802 nan 8.310 nan 0.000 0.485 33 L N 4.730 125.717 121.223 -0.393 0.000 2.307 33 L HA 0.572 4.916 4.340 0.007 0.000 0.284 33 L C -0.020 176.527 176.870 -0.539 0.000 1.023 33 L CA -0.665 53.894 54.840 -0.468 0.000 0.810 33 L CB 1.517 43.170 42.059 -0.676 0.000 1.231 33 L HN 0.744 nan 8.230 nan 0.000 0.423 34 Q N 0.778 120.489 119.800 -0.148 0.000 2.394 34 Q HA 0.447 4.791 4.340 0.007 0.000 0.273 34 Q C -1.368 174.815 176.000 0.304 0.000 1.089 34 Q CA -1.088 54.746 55.803 0.052 0.000 0.812 34 Q CB 2.561 31.298 28.738 -0.002 0.000 1.353 34 Q HN 0.616 nan 8.270 nan 0.000 0.438 35 D N 1.352 122.018 120.400 0.443 0.000 2.398 35 D HA 0.027 4.671 4.640 0.007 0.000 0.264 35 D C 0.496 176.885 176.300 0.148 0.000 1.263 35 D CA -0.538 53.628 54.000 0.276 0.000 1.037 35 D CB 0.517 41.400 40.800 0.138 0.000 1.101 35 D HN 0.410 nan 8.370 nan 0.000 0.551 36 K N -1.183 119.265 120.400 0.080 0.000 2.504 36 K HA -0.032 4.292 4.320 0.007 0.000 0.195 36 K C 1.543 178.174 176.600 0.052 0.000 1.036 36 K CA 0.865 57.184 56.287 0.053 0.000 0.984 36 K CB -0.816 31.698 32.500 0.024 0.000 0.788 36 K HN 0.707 nan 8.250 nan 0.000 0.488 37 T N -4.269 110.328 114.554 0.071 0.000 3.081 37 T HA 0.177 4.531 4.350 0.007 0.000 0.250 37 T C 1.200 175.956 174.700 0.093 0.000 1.100 37 T CA 0.721 62.861 62.100 0.066 0.000 1.038 37 T CB 0.272 69.172 68.868 0.054 0.000 0.962 37 T HN 0.218 nan 8.240 nan 0.000 0.516 38 G N 0.926 109.796 108.800 0.116 0.000 2.176 38 G HA2 -0.190 3.774 3.960 0.007 0.000 0.232 38 G HA3 -0.190 3.774 3.960 0.007 0.000 0.232 38 G C -0.214 174.773 174.900 0.144 0.000 0.986 38 G CA -0.191 44.967 45.100 0.097 0.000 0.643 38 G HN 0.632 nan 8.290 nan 0.000 0.522 39 F N 2.900 122.892 119.950 0.070 0.000 2.472 39 F HA 0.602 5.132 4.527 0.006 0.000 0.364 39 F C 0.870 176.767 175.800 0.162 0.000 1.090 39 F CA -0.980 57.080 58.000 0.101 0.000 1.188 39 F CB 0.375 39.433 39.000 0.097 0.000 1.105 39 F HN 0.308 nan 8.300 nan 0.000 0.536 40 H N 7.117 125.811 119.070 -0.625 0.000 2.955 40 H HA 0.150 4.711 4.556 0.009 0.000 0.290 40 H C 0.121 175.055 175.328 -0.657 0.000 1.047 40 H CA 0.373 56.083 56.048 -0.563 0.000 1.484 40 H CB 0.231 29.676 29.762 -0.528 0.000 1.501 40 H HN 0.626 nan 8.280 nan 0.000 0.521 41 F N 1.195 120.791 119.950 -0.591 0.000 2.752 41 F HA 0.416 4.947 4.527 0.007 0.000 0.310 41 F C -0.199 175.405 175.800 -0.326 0.000 1.097 41 F CA -0.717 57.111 58.000 -0.286 0.000 1.238 41 F CB 0.031 39.062 39.000 0.053 0.000 1.061 41 F HN 0.373 nan 8.300 nan 0.000 0.591 42 c N 0.674 118.607 118.600 -1.111 0.000 3.239 42 c HA 0.791 5.366 4.570 0.007 0.000 0.317 42 c C 0.746 174.489 174.090 -0.578 0.000 1.310 42 c CA -0.594 55.353 56.329 -0.636 0.000 1.371 42 c CB 1.153 43.371 42.510 -0.487 0.000 1.714 42 c HN 0.665 nan 8.230 nan 0.000 0.473 43 G N -0.065 108.637 108.800 -0.162 0.000 2.568 43 G HA2 0.829 4.793 3.960 0.007 0.000 0.293 43 G HA3 0.829 4.793 3.960 0.007 0.000 0.293 43 G C -0.228 174.662 174.900 -0.017 0.000 1.347 43 G CA 0.167 45.289 45.100 0.036 0.000 1.039 43 G HN 1.426 nan 8.290 nan 0.000 0.523 44 G N -2.217 106.622 108.800 0.065 0.000 2.495 44 G HA2 0.525 4.489 3.960 0.007 0.000 0.294 44 G HA3 0.525 4.489 3.960 0.007 0.000 0.294 44 G C -1.492 173.489 174.900 0.136 0.000 1.397 44 G CA -0.206 44.931 45.100 0.063 0.000 0.790 44 G HN 0.987 nan 8.290 nan 0.000 0.486 45 S N -0.557 115.230 115.700 0.145 0.000 2.619 45 S HA 0.508 4.983 4.470 0.007 0.000 0.280 45 S C -0.484 174.236 174.600 0.200 0.000 1.150 45 S CA -0.534 57.794 58.200 0.212 0.000 0.978 45 S CB 1.477 64.752 63.200 0.126 0.000 1.041 45 S HN 0.602 nan 8.310 nan 0.000 0.485 46 L N 3.819 125.204 121.223 0.272 0.000 2.410 46 L HA 0.347 4.691 4.340 0.007 0.000 0.273 46 L C 1.169 178.187 176.870 0.246 0.000 1.144 46 L CA 0.047 55.060 54.840 0.289 0.000 0.863 46 L CB 0.302 42.574 42.059 0.355 0.000 1.140 46 L HN 0.786 nan 8.230 nan 0.000 0.463 47 I N -0.210 120.503 120.570 0.237 0.000 4.187 47 I HA 0.274 4.449 4.170 0.007 0.000 0.326 47 I C 0.517 176.772 176.117 0.229 0.000 1.302 47 I CA -0.188 61.208 61.300 0.161 0.000 1.196 47 I CB 0.033 38.082 38.000 0.082 0.000 1.095 47 I HN 0.756 nan 8.210 nan 0.000 0.411 48 N N 0.395 119.294 118.700 0.332 0.000 3.449 48 N HA 0.144 4.888 4.740 0.007 0.000 0.312 48 N C -0.407 175.239 175.510 0.226 0.000 1.557 48 N CA -0.619 52.627 53.050 0.327 0.000 0.864 48 N CB 0.930 39.534 38.487 0.196 0.000 1.799 48 N HN -0.076 nan 8.380 nan 0.000 0.554 49 E N -0.367 119.726 120.200 -0.178 0.000 2.274 49 E HA 0.057 4.411 4.350 0.007 0.000 0.194 49 E C 0.433 176.975 176.600 -0.098 0.000 0.996 49 E CA 0.741 56.893 56.400 -0.415 0.000 0.840 49 E CB -0.055 29.290 29.700 -0.591 0.000 0.772 49 E HN 0.360 nan 8.360 nan 0.000 0.491 50 N N -0.949 117.764 118.700 0.022 0.000 2.205 50 N HA 0.041 4.785 4.740 0.007 0.000 0.201 50 N C -0.810 174.626 175.510 -0.125 0.000 1.128 50 N CA 0.132 53.147 53.050 -0.059 0.000 0.867 50 N CB 0.648 39.072 38.487 -0.105 0.000 0.996 50 N HN 0.031 nan 8.380 nan 0.000 0.503 51 W N 0.588 121.925 121.300 0.061 0.000 2.998 51 W HA 0.478 5.142 4.660 0.007 0.000 0.335 51 W C -0.716 175.858 176.519 0.092 0.000 1.110 51 W CA -0.498 56.891 57.345 0.073 0.000 1.230 51 W CB 1.318 30.809 29.460 0.051 0.000 1.405 51 W HN -0.428 nan 8.180 nan 0.000 0.493 52 V N 3.483 123.593 119.914 0.327 0.000 2.680 52 V HA 0.588 4.712 4.120 0.007 0.000 0.309 52 V C -0.621 175.599 176.094 0.210 0.000 1.052 52 V CA -1.115 61.320 62.300 0.225 0.000 0.908 52 V CB 1.920 33.832 31.823 0.148 0.000 1.001 52 V HN 0.258 nan 8.190 nan 0.000 0.431 53 V N 3.289 123.288 119.914 0.142 0.000 2.435 53 V HA 0.725 4.849 4.120 0.007 0.000 0.290 53 V C 0.163 176.289 176.094 0.053 0.000 1.030 53 V CA 0.003 62.359 62.300 0.093 0.000 0.881 53 V CB 1.626 33.477 31.823 0.047 0.000 0.983 53 V HN 1.032 nan 8.190 nan 0.000 0.445 54 T N 2.849 117.418 114.554 0.024 0.000 2.654 54 T HA 0.781 5.135 4.350 0.007 0.000 0.289 54 T C -0.797 173.862 174.700 -0.068 0.000 1.062 54 T CA 0.124 62.208 62.100 -0.027 0.000 1.041 54 T CB 1.802 70.645 68.868 -0.042 0.000 1.417 54 T HN 0.958 nan 8.240 nan 0.000 0.510 55 A N 0.473 123.204 122.820 -0.149 0.000 2.309 55 A HA 0.731 5.055 4.320 0.007 0.000 0.298 55 A C 1.411 178.806 177.584 -0.315 0.000 1.165 55 A CA 0.171 52.071 52.037 -0.228 0.000 0.821 55 A CB 0.415 19.190 19.000 -0.374 0.000 1.102 55 A HN 1.174 nan 8.150 nan 0.000 0.500 56 A N 1.278 123.893 122.820 -0.343 0.000 1.972 56 A HA -0.147 4.177 4.320 0.007 0.000 0.219 56 A C 1.718 178.975 177.584 -0.544 0.000 1.169 56 A CA 1.741 53.470 52.037 -0.514 0.000 0.635 56 A CB -0.953 17.496 19.000 -0.917 0.000 0.810 56 A HN 1.056 nan 8.150 nan 0.000 0.446 57 H N -2.240 116.613 119.070 -0.362 0.000 2.546 57 H HA -0.024 4.536 4.556 0.006 0.000 0.277 57 H C 1.743 177.072 175.328 0.002 0.000 1.004 57 H CA 1.144 57.129 56.048 -0.104 0.000 1.231 57 H CB -0.813 28.999 29.762 0.083 0.000 1.382 57 H HN 0.411 nan 8.280 nan 0.000 0.580 58 c N 1.040 119.455 118.600 -0.308 0.000 2.432 58 c HA 0.118 4.692 4.570 0.007 0.000 0.282 58 c C 2.033 176.179 174.090 0.093 0.000 1.388 58 c CA 1.015 57.343 56.329 -0.001 0.000 1.777 58 c CB -1.135 41.381 42.510 0.011 0.000 1.882 58 c HN 0.936 nan 8.230 nan 0.000 0.520 59 G N 0.594 109.395 108.800 0.001 0.000 2.221 59 G HA2 -0.219 3.745 3.960 0.007 0.000 0.265 59 G HA3 -0.219 3.745 3.960 0.007 0.000 0.265 59 G C 0.057 174.957 174.900 -0.001 0.000 1.041 59 G CA 0.296 45.392 45.100 -0.008 0.000 0.807 59 G HN 0.416 nan 8.290 nan 0.000 0.502 60 V N 1.196 121.148 119.914 0.063 0.000 2.673 60 V HA 0.482 4.607 4.120 0.007 0.000 0.303 60 V C 1.303 177.413 176.094 0.027 0.000 1.046 60 V CA 0.954 63.320 62.300 0.111 0.000 1.126 60 V CB 0.837 32.728 31.823 0.113 0.000 0.934 60 V HN 0.918 nan 8.190 nan 0.000 0.487 61 T N 0.590 115.155 114.554 0.018 0.000 2.762 61 T HA 0.236 4.590 4.350 0.007 0.000 0.272 61 T C 0.810 175.502 174.700 -0.012 0.000 0.982 61 T CA -0.040 62.050 62.100 -0.017 0.000 1.013 61 T CB 1.546 70.395 68.868 -0.031 0.000 1.309 61 T HN 0.402 nan 8.240 nan 0.000 0.572 62 T N 0.813 115.348 114.554 -0.032 0.000 3.160 62 T HA 0.095 4.449 4.350 0.007 0.000 0.257 62 T C 1.564 176.254 174.700 -0.017 0.000 1.147 62 T CA 1.053 63.132 62.100 -0.035 0.000 1.064 62 T CB -0.698 68.138 68.868 -0.054 0.000 0.949 62 T HN 0.762 nan 8.240 nan 0.000 0.526 63 S N -0.225 115.471 115.700 -0.006 0.000 2.557 63 S HA 0.210 4.685 4.470 0.007 0.000 0.223 63 S C 0.059 174.676 174.600 0.028 0.000 0.969 63 S CA -0.634 57.567 58.200 0.002 0.000 0.927 63 S CB 0.250 63.446 63.200 -0.006 0.000 0.806 63 S HN 0.185 nan 8.310 nan 0.000 0.489 64 D N 1.297 121.728 120.400 0.050 0.000 2.340 64 D HA 0.575 5.219 4.640 0.007 0.000 0.251 64 D C -0.564 175.776 176.300 0.067 0.000 1.080 64 D CA -0.316 53.749 54.000 0.109 0.000 0.971 64 D CB 1.842 42.767 40.800 0.208 0.000 1.137 64 D HN 0.046 nan 8.370 nan 0.000 0.475 65 V N 0.943 120.895 119.914 0.063 0.000 2.735 65 V HA 0.267 4.391 4.120 0.007 0.000 0.310 65 V C -0.163 175.928 176.094 -0.004 0.000 1.061 65 V CA -0.864 61.449 62.300 0.021 0.000 0.913 65 V CB 2.318 34.152 31.823 0.018 0.000 1.005 65 V HN 0.235 nan 8.190 nan 0.000 0.428 66 V N 4.918 124.829 119.914 -0.005 0.000 2.432 66 V HA 0.383 4.507 4.120 0.007 0.000 0.275 66 V C -0.135 175.958 176.094 -0.001 0.000 1.043 66 V CA -0.356 61.940 62.300 -0.007 0.000 0.925 66 V CB 1.687 33.521 31.823 0.018 0.000 0.985 66 V HN 0.594 nan 8.190 nan 0.000 0.466 67 V N 5.037 124.943 119.914 -0.013 0.000 2.357 67 V HA 0.752 4.876 4.120 0.007 0.000 0.284 67 V C 0.403 176.520 176.094 0.037 0.000 1.018 67 V CA -0.370 61.923 62.300 -0.011 0.000 0.841 67 V CB 1.353 33.131 31.823 -0.076 0.000 0.991 67 V HN 0.982 nan 8.190 nan 0.000 0.437 68 A N 3.386 126.245 122.820 0.066 0.000 2.311 68 A HA 0.823 5.147 4.320 0.007 0.000 0.334 68 A C 1.098 178.739 177.584 0.095 0.000 1.139 68 A CA 0.073 52.173 52.037 0.105 0.000 0.830 68 A CB 1.226 20.305 19.000 0.131 0.000 1.234 68 A HN 1.975 nan 8.150 nan 0.000 0.483 69 G N -0.245 108.619 108.800 0.107 0.000 2.159 69 G HA2 -0.209 3.755 3.960 0.007 0.000 0.256 69 G HA3 -0.209 3.755 3.960 0.007 0.000 0.256 69 G C 0.145 175.121 174.900 0.126 0.000 0.977 69 G CA 0.619 45.774 45.100 0.092 0.000 0.652 69 G HN 1.063 nan 8.290 nan 0.000 0.531 70 E N -0.949 119.356 120.200 0.174 0.000 2.277 70 E HA 0.674 5.028 4.350 0.007 0.000 0.274 70 E C 0.635 177.501 176.600 0.442 0.000 1.022 70 E CA -0.836 55.688 56.400 0.206 0.000 0.853 70 E CB 0.524 30.247 29.700 0.038 0.000 1.086 70 E HN 0.260 nan 8.360 nan 0.000 0.397 71 F N 2.567 122.661 119.950 0.239 0.000 2.421 71 F HA 0.253 4.781 4.527 0.002 0.000 0.270 71 F C 0.001 176.019 175.800 0.364 0.000 0.894 71 F CA -0.132 58.048 58.000 0.301 0.000 1.128 71 F CB 0.658 39.731 39.000 0.123 0.000 1.011 71 F HN 0.401 nan 8.300 nan 0.000 0.788 72 D N 1.400 121.858 120.400 0.097 0.000 2.427 72 D HA 0.162 4.806 4.640 0.007 0.000 0.226 72 D C 0.581 176.843 176.300 -0.063 0.000 1.076 72 D CA 0.052 54.003 54.000 -0.081 0.000 0.849 72 D CB 1.568 42.388 40.800 0.033 0.000 1.052 72 D HN 0.408 nan 8.370 nan 0.000 0.515 73 Q N 1.883 121.575 119.800 -0.179 0.000 2.297 73 Q HA -0.080 4.264 4.340 0.007 0.000 0.208 73 Q C 1.648 177.553 176.000 -0.157 0.000 0.981 73 Q CA 1.162 56.795 55.803 -0.283 0.000 0.876 73 Q CB 0.225 28.677 28.738 -0.477 0.000 0.921 73 Q HN 0.580 nan 8.270 nan 0.000 0.446 74 G N -0.123 108.616 108.800 -0.101 0.000 2.813 74 G HA2 -0.039 3.925 3.960 0.007 0.000 0.209 74 G HA3 -0.039 3.925 3.960 0.007 0.000 0.209 74 G C 0.343 175.226 174.900 -0.028 0.000 1.150 74 G CA -0.114 44.951 45.100 -0.058 0.000 0.785 74 G HN 0.126 nan 8.290 nan 0.000 0.535 75 S N -0.330 115.361 115.700 -0.015 0.000 2.554 75 S HA 0.467 4.941 4.470 0.007 0.000 0.278 75 S C 0.859 175.459 174.600 0.000 0.000 1.242 75 S CA -0.503 57.703 58.200 0.010 0.000 1.051 75 S CB 1.370 64.598 63.200 0.046 0.000 0.986 75 S HN 0.030 nan 8.310 nan 0.000 0.502 76 S N 2.848 118.551 115.700 0.004 0.000 2.601 76 S HA 0.205 4.679 4.470 0.007 0.000 0.244 76 S C 0.298 174.904 174.600 0.009 0.000 1.001 76 S CA -0.504 57.697 58.200 0.001 0.000 0.984 76 S CB 0.448 63.648 63.200 -0.001 0.000 0.842 76 S HN 0.590 nan 8.310 nan 0.000 0.474 77 S N 1.371 117.082 115.700 0.018 0.000 2.730 77 S HA 0.226 4.700 4.470 0.007 0.000 0.244 77 S C 0.093 174.709 174.600 0.027 0.000 1.022 77 S CA -0.479 57.733 58.200 0.021 0.000 1.014 77 S CB 0.689 63.903 63.200 0.023 0.000 0.963 77 S HN 0.464 nan 8.310 nan 0.000 0.540 78 E N 1.556 121.775 120.200 0.032 0.000 2.227 78 E HA 0.338 4.692 4.350 0.007 0.000 0.268 78 E C -0.741 175.877 176.600 0.030 0.000 0.990 78 E CA -0.694 55.730 56.400 0.040 0.000 0.856 78 E CB 1.054 30.793 29.700 0.064 0.000 1.159 78 E HN 0.057 nan 8.360 nan 0.000 0.401 79 K N 2.524 122.942 120.400 0.030 0.000 2.184 79 K HA 0.239 4.563 4.320 0.007 0.000 0.259 79 K C -0.094 176.527 176.600 0.035 0.000 1.119 79 K CA -0.105 56.199 56.287 0.027 0.000 0.991 79 K CB -0.473 32.041 32.500 0.023 0.000 1.522 79 K HN 0.391 nan 8.250 nan 0.000 0.405 80 I N -1.465 119.124 120.570 0.031 0.000 2.676 80 I HA 0.306 4.480 4.170 0.007 0.000 0.309 80 I C -0.591 175.545 176.117 0.031 0.000 0.990 80 I CA -0.953 60.367 61.300 0.034 0.000 1.168 80 I CB 1.296 39.307 38.000 0.018 0.000 1.343 80 I HN 0.288 nan 8.210 nan 0.000 0.482 81 Q N 3.704 123.527 119.800 0.039 0.000 2.333 81 Q HA 0.482 4.826 4.340 0.007 0.000 0.267 81 Q C -1.313 174.703 176.000 0.027 0.000 1.012 81 Q CA -0.874 54.952 55.803 0.038 0.000 0.824 81 Q CB 2.592 31.366 28.738 0.059 0.000 1.290 81 Q HN 0.516 nan 8.270 nan 0.000 0.449 82 K N 3.207 123.617 120.400 0.016 0.000 2.293 82 K HA 0.463 4.787 4.320 0.007 0.000 0.267 82 K C -1.084 175.522 176.600 0.009 0.000 1.010 82 K CA -0.382 55.910 56.287 0.008 0.000 0.875 82 K CB 0.979 33.480 32.500 0.001 0.000 1.106 82 K HN 0.419 nan 8.250 nan 0.000 0.450 83 L N 3.378 124.607 121.223 0.010 0.000 2.341 83 L HA 0.433 4.777 4.340 0.007 0.000 0.278 83 L C -0.002 176.864 176.870 -0.006 0.000 1.005 83 L CA -0.869 53.973 54.840 0.003 0.000 0.818 83 L CB 1.523 43.590 42.059 0.013 0.000 1.259 83 L HN 0.329 nan 8.230 nan 0.000 0.418 84 K N 2.894 123.285 120.400 -0.015 0.000 2.126 84 K HA 0.559 4.883 4.320 0.007 0.000 0.257 84 K C -0.699 175.878 176.600 -0.038 0.000 1.007 84 K CA -0.497 55.778 56.287 -0.021 0.000 0.928 84 K CB 1.433 33.920 32.500 -0.022 0.000 1.013 84 K HN 0.428 nan 8.250 nan 0.000 0.473 85 I N 1.804 122.350 120.570 -0.040 0.000 2.321 85 I HA 0.099 4.273 4.170 0.007 0.000 0.291 85 I C 0.773 176.842 176.117 -0.081 0.000 0.998 85 I CA -0.107 61.156 61.300 -0.063 0.000 1.227 85 I CB 1.750 39.724 38.000 -0.043 0.000 1.368 85 I HN 0.790 nan 8.210 nan 0.000 0.466 86 A N 5.806 128.558 122.820 -0.113 0.000 1.943 86 A HA 0.148 4.472 4.320 0.007 0.000 0.213 86 A C 0.850 178.356 177.584 -0.131 0.000 1.181 86 A CA 0.954 52.926 52.037 -0.109 0.000 0.653 86 A CB 0.216 19.146 19.000 -0.117 0.000 0.833 86 A HN 0.659 nan 8.150 nan 0.000 0.451 87 K N -1.016 119.278 120.400 -0.177 0.000 2.542 87 K HA 0.547 4.871 4.320 0.007 0.000 0.259 87 K C -1.912 174.474 176.600 -0.357 0.000 0.932 87 K CA -0.404 55.714 56.287 -0.281 0.000 0.820 87 K CB 2.384 34.733 32.500 -0.251 0.000 1.345 87 K HN -0.034 nan 8.250 nan 0.000 0.432 88 V N 4.189 123.836 119.914 -0.445 0.000 2.435 88 V HA 0.546 4.670 4.120 0.007 0.000 0.290 88 V C -1.042 174.748 176.094 -0.507 0.000 1.030 88 V CA -0.571 61.554 62.300 -0.290 0.000 0.881 88 V CB 1.084 32.817 31.823 -0.150 0.000 0.983 88 V HN 0.594 nan 8.190 nan 0.000 0.445 89 F N 3.364 123.378 119.950 0.106 0.000 2.532 89 F HA 0.452 4.983 4.527 0.007 0.000 0.365 89 F C 0.290 176.134 175.800 0.073 0.000 1.112 89 F CA -0.591 57.475 58.000 0.111 0.000 1.082 89 F CB 1.312 40.416 39.000 0.172 0.000 1.319 89 F HN 0.323 nan 8.300 nan 0.000 0.457 90 K N 2.869 123.358 120.400 0.148 0.000 2.276 90 K HA 0.103 4.427 4.320 0.007 0.000 0.283 90 K C 0.438 177.116 176.600 0.130 0.000 1.044 90 K CA -0.488 55.854 56.287 0.091 0.000 0.944 90 K CB 0.549 33.073 32.500 0.040 0.000 1.012 90 K HN 0.543 nan 8.250 nan 0.000 0.472 91 N N 2.347 121.114 118.700 0.112 0.000 2.294 91 N HA -0.092 4.652 4.740 0.007 0.000 0.263 91 N C 0.061 175.661 175.510 0.151 0.000 1.281 91 N CA 0.375 53.499 53.050 0.124 0.000 0.846 91 N CB 0.702 39.261 38.487 0.121 0.000 1.061 91 N HN 0.546 nan 8.380 nan 0.000 0.478 92 S N 3.381 119.154 115.700 0.122 0.000 2.442 92 S HA -0.099 4.376 4.470 0.007 0.000 0.236 92 S C 1.417 176.078 174.600 0.101 0.000 1.007 92 S CA 0.912 59.178 58.200 0.109 0.000 0.965 92 S CB 0.136 63.386 63.200 0.082 0.000 0.773 92 S HN 0.614 nan 8.310 nan 0.000 0.504 93 K N 0.428 120.890 120.400 0.103 0.000 2.410 93 K HA 0.109 4.433 4.320 0.007 0.000 0.200 93 K C -0.214 176.444 176.600 0.096 0.000 1.023 93 K CA -0.380 55.953 56.287 0.077 0.000 1.149 93 K CB 0.128 32.664 32.500 0.059 0.000 0.859 93 K HN 0.333 nan 8.250 nan 0.000 0.514 94 Y N 1.665 121.989 120.300 0.041 0.000 2.610 94 Y HA 0.040 4.594 4.550 0.007 0.000 0.332 94 Y C -0.551 175.374 175.900 0.041 0.000 1.201 94 Y CA -0.242 57.886 58.100 0.046 0.000 1.465 94 Y CB 0.331 38.824 38.460 0.055 0.000 1.283 94 Y HN -0.015 nan 8.280 nan 0.000 0.563 95 N N 3.257 121.531 118.700 -0.711 0.000 2.491 95 N HA 0.152 4.896 4.740 0.007 0.000 0.274 95 N C -0.123 174.924 175.510 -0.771 0.000 1.023 95 N CA -0.042 52.659 53.050 -0.581 0.000 0.902 95 N CB 1.513 39.854 38.487 -0.243 0.000 1.267 95 N HN 0.720 nan 8.380 nan 0.000 0.503 96 S N 2.966 118.266 115.700 -0.666 0.000 2.423 96 S HA -0.093 4.381 4.470 0.007 0.000 0.231 96 S C 1.832 176.344 174.600 -0.147 0.000 1.014 96 S CA 0.625 58.628 58.200 -0.328 0.000 0.965 96 S CB 0.018 63.156 63.200 -0.102 0.000 0.785 96 S HN 0.511 nan 8.310 nan 0.000 0.495 97 L N 1.820 122.960 121.223 -0.139 0.000 2.056 97 L HA -0.047 4.297 4.340 0.007 0.000 0.207 97 L C 2.832 179.663 176.870 -0.065 0.000 1.078 97 L CA 1.683 56.476 54.840 -0.077 0.000 0.749 97 L CB -0.812 41.207 42.059 -0.066 0.000 0.901 97 L HN 0.530 nan 8.230 nan 0.000 0.433 98 T N -3.884 110.620 114.554 -0.082 0.000 3.060 98 T HA 0.206 4.561 4.350 0.007 0.000 0.249 98 T C 0.944 175.627 174.700 -0.030 0.000 1.079 98 T CA -0.231 61.840 62.100 -0.050 0.000 1.013 98 T CB -0.167 68.674 68.868 -0.045 0.000 0.975 98 T HN 0.186 nan 8.240 nan 0.000 0.518 99 I N 1.185 121.728 120.570 -0.045 0.000 6.679 99 I HA -0.221 3.953 4.170 0.007 0.000 0.126 99 I C -0.150 176.033 176.117 0.110 0.000 1.811 99 I CA -0.017 61.324 61.300 0.068 0.000 2.117 99 I CB -2.199 35.850 38.000 0.082 0.000 3.492 99 I HN 0.314 nan 8.210 nan 0.000 0.193 100 N N 2.507 121.230 118.700 0.038 0.000 2.384 100 N HA 0.431 5.175 4.740 0.007 0.000 0.301 100 N C 0.278 175.884 175.510 0.160 0.000 1.133 100 N CA -0.358 52.739 53.050 0.078 0.000 0.853 100 N CB 0.890 39.390 38.487 0.021 0.000 1.241 100 N HN 0.265 nan 8.380 nan 0.000 0.502 101 N N 0.942 119.737 118.700 0.158 0.000 2.746 101 N HA -0.211 4.533 4.740 0.007 0.000 0.250 101 N C -1.419 174.253 175.510 0.271 0.000 1.055 101 N CA 0.490 53.645 53.050 0.175 0.000 0.699 101 N CB -0.990 37.590 38.487 0.154 0.000 0.919 101 N HN 0.629 nan 8.380 nan 0.000 0.548 102 D N 1.319 121.858 120.400 0.232 0.000 2.563 102 D HA 0.475 5.119 4.640 0.007 0.000 0.222 102 D C -0.150 176.160 176.300 0.016 0.000 1.145 102 D CA -0.104 54.001 54.000 0.174 0.000 1.001 102 D CB -0.092 40.861 40.800 0.254 0.000 1.049 102 D HN 0.485 nan 8.370 nan 0.000 0.515 103 I N 1.143 121.699 120.570 -0.023 0.000 2.644 103 I HA 0.349 4.524 4.170 0.007 0.000 0.291 103 I C -1.348 174.755 176.117 -0.023 0.000 1.180 103 I CA -0.255 61.031 61.300 -0.022 0.000 1.040 103 I CB 2.073 40.082 38.000 0.015 0.000 1.255 103 I HN -0.044 nan 8.210 nan 0.000 0.422 104 T N 7.431 121.976 114.554 -0.015 0.000 2.876 104 T HA 0.582 4.936 4.350 0.007 0.000 0.289 104 T C -0.733 174.037 174.700 0.116 0.000 1.014 104 T CA -0.463 61.662 62.100 0.042 0.000 0.986 104 T CB 1.670 70.529 68.868 -0.016 0.000 1.021 104 T HN 0.342 nan 8.240 nan 0.000 0.458 105 L N 3.420 124.785 121.223 0.237 0.000 2.325 105 L HA 0.647 4.991 4.340 0.007 0.000 0.278 105 L C -0.822 176.317 176.870 0.449 0.000 1.023 105 L CA -0.958 54.102 54.840 0.367 0.000 0.811 105 L CB 1.300 43.611 42.059 0.420 0.000 1.249 105 L HN 0.366 nan 8.230 nan 0.000 0.431 106 L N 3.149 124.595 121.223 0.372 0.000 2.341 106 L HA 0.523 4.867 4.340 0.007 0.000 0.278 106 L C -0.373 176.491 176.870 -0.009 0.000 1.005 106 L CA -0.599 54.342 54.840 0.168 0.000 0.818 106 L CB 1.960 44.064 42.059 0.074 0.000 1.259 106 L HN 0.487 nan 8.230 nan 0.000 0.418 107 K N 3.465 123.675 120.400 -0.317 0.000 2.213 107 K HA 0.575 4.900 4.320 0.007 0.000 0.270 107 K C -0.917 175.434 176.600 -0.415 0.000 1.002 107 K CA -0.572 55.197 56.287 -0.863 0.000 0.868 107 K CB 1.078 32.989 32.500 -0.981 0.000 1.093 107 K HN 0.523 nan 8.250 nan 0.000 0.454 108 L N 3.140 124.149 121.223 -0.355 0.000 2.371 108 L HA 0.129 4.474 4.340 0.007 0.000 0.272 108 L C 1.276 178.049 176.870 -0.162 0.000 1.124 108 L CA -0.331 54.399 54.840 -0.183 0.000 0.816 108 L CB 1.601 43.591 42.059 -0.116 0.000 1.129 108 L HN 0.808 nan 8.230 nan 0.000 0.448 109 S N -0.216 115.420 115.700 -0.105 0.000 2.447 109 S HA -0.055 4.419 4.470 0.007 0.000 0.233 109 S C 0.639 175.197 174.600 -0.069 0.000 1.006 109 S CA 0.863 59.013 58.200 -0.083 0.000 0.957 109 S CB -0.321 62.844 63.200 -0.057 0.000 0.773 109 S HN 0.854 nan 8.310 nan 0.000 0.507 110 T N -0.093 114.423 114.554 -0.063 0.000 2.921 110 T HA 0.762 5.116 4.350 0.007 0.000 0.297 110 T C -0.548 174.120 174.700 -0.053 0.000 1.013 110 T CA -0.883 61.188 62.100 -0.048 0.000 0.990 110 T CB 1.831 70.681 68.868 -0.029 0.000 1.023 110 T HN 0.157 nan 8.240 nan 0.000 0.447 111 A N 2.386 125.170 122.820 -0.060 0.000 2.477 111 A HA 0.676 5.000 4.320 0.007 0.000 0.246 111 A C 0.953 178.506 177.584 -0.052 0.000 1.078 111 A CA -0.299 51.692 52.037 -0.077 0.000 0.770 111 A CB -0.510 18.430 19.000 -0.101 0.000 1.011 111 A HN 1.528 nan 8.150 nan 0.000 0.494 112 A N 2.561 125.361 122.820 -0.034 0.000 2.498 112 A HA 0.474 4.798 4.320 0.007 0.000 0.239 112 A C 0.678 178.272 177.584 0.018 0.000 1.068 112 A CA 0.064 52.134 52.037 0.055 0.000 0.766 112 A CB -0.135 18.995 19.000 0.216 0.000 1.003 112 A HN 0.963 nan 8.150 nan 0.000 0.497 113 S N 2.403 118.161 115.700 0.096 0.000 2.430 113 S HA 0.467 4.941 4.470 0.007 0.000 0.289 113 S C -0.284 174.493 174.600 0.295 0.000 1.143 113 S CA -0.362 57.902 58.200 0.106 0.000 1.067 113 S CB -0.067 63.180 63.200 0.079 0.000 0.964 113 S HN 0.415 nan 8.310 nan 0.000 0.485 114 F N 3.000 122.976 119.950 0.044 0.000 2.450 114 F HA 0.465 4.996 4.527 0.007 0.000 0.339 114 F C 1.438 177.259 175.800 0.035 0.000 1.146 114 F CA -0.725 57.304 58.000 0.049 0.000 1.267 114 F CB 0.539 39.574 39.000 0.059 0.000 1.178 114 F HN 0.730 nan 8.300 nan 0.000 0.585 115 S N 0.875 116.661 115.700 0.144 0.000 2.862 115 S HA 0.211 4.685 4.470 0.007 0.000 0.300 115 S C 0.283 174.884 174.600 0.001 0.000 1.240 115 S CA -0.789 57.453 58.200 0.069 0.000 1.025 115 S CB 1.380 64.616 63.200 0.060 0.000 1.340 115 S HN 0.478 nan 8.310 nan 0.000 0.544 116 Q N 0.667 120.456 119.800 -0.017 0.000 2.167 116 Q HA -0.025 4.319 4.340 0.007 0.000 0.202 116 Q C 1.560 177.507 176.000 -0.090 0.000 0.970 116 Q CA 1.944 57.715 55.803 -0.054 0.000 0.855 116 Q CB -0.319 28.386 28.738 -0.055 0.000 0.911 116 Q HN 0.918 nan 8.270 nan 0.000 0.438 117 T N -3.983 110.528 114.554 -0.071 0.000 3.054 117 T HA 0.282 4.636 4.350 0.007 0.000 0.255 117 T C 0.219 174.870 174.700 -0.082 0.000 1.035 117 T CA -0.270 61.777 62.100 -0.089 0.000 0.941 117 T CB 0.536 69.372 68.868 -0.054 0.000 1.026 117 T HN -0.150 nan 8.240 nan 0.000 0.533 118 V N 2.717 122.581 119.914 -0.083 0.000 2.447 118 V HA 0.737 4.861 4.120 0.007 0.000 0.292 118 V C -0.398 175.446 176.094 -0.416 0.000 1.021 118 V CA -0.378 61.862 62.300 -0.100 0.000 0.850 118 V CB 1.182 33.050 31.823 0.076 0.000 1.005 118 V HN 0.726 nan 8.190 nan 0.000 0.426 119 S N 3.608 118.960 115.700 -0.581 0.000 2.757 119 S HA 0.948 5.422 4.470 0.007 0.000 0.285 119 S C -0.564 173.743 174.600 -0.487 0.000 1.196 119 S CA -0.325 57.184 58.200 -1.152 0.000 0.856 119 S CB 1.888 64.756 63.200 -0.552 0.000 1.212 119 S HN 1.251 nan 8.310 nan 0.000 0.516 120 A N 0.163 122.840 122.820 -0.238 0.000 2.306 120 A HA 0.834 5.158 4.320 0.007 0.000 0.330 120 A C -0.248 177.411 177.584 0.124 0.000 1.146 120 A CA -0.798 51.318 52.037 0.132 0.000 0.827 120 A CB 1.239 20.397 19.000 0.262 0.000 1.178 120 A HN 1.345 nan 8.150 nan 0.000 0.490 121 V N 1.166 121.009 119.914 -0.117 0.000 2.743 121 V HA 0.369 4.494 4.120 0.007 0.000 0.301 121 V C 0.174 176.076 176.094 -0.321 0.000 1.057 121 V CA -0.571 61.335 62.300 -0.658 0.000 1.006 121 V CB 0.981 32.142 31.823 -1.103 0.000 1.024 121 V HN 1.025 nan 8.190 nan 0.000 0.473 122 C N 6.116 125.236 119.300 -0.300 0.000 2.539 122 C HA 0.459 4.923 4.460 0.007 0.000 0.392 122 C C 0.023 174.926 174.990 -0.145 0.000 1.269 122 C CA -0.723 58.206 59.018 -0.148 0.000 2.250 122 C CB 0.504 28.186 27.740 -0.096 0.000 2.584 122 C HN 0.680 nan 8.230 nan 0.000 0.589 123 L N 4.867 126.038 121.223 -0.086 0.000 2.325 123 L HA 0.563 4.907 4.340 0.007 0.000 0.279 123 L C -1.334 175.518 176.870 -0.030 0.000 1.054 123 L CA -1.513 53.282 54.840 -0.075 0.000 0.804 123 L CB 0.493 42.513 42.059 -0.065 0.000 1.200 123 L HN 0.600 nan 8.230 nan 0.000 0.436 124 P HA 0.198 nan 4.420 nan 0.000 0.274 124 P C -0.747 176.586 177.300 0.054 0.000 1.256 124 P CA -0.474 62.680 63.100 0.089 0.000 0.795 124 P CB 0.847 32.657 31.700 0.183 0.000 1.038 125 S N -0.755 114.983 115.700 0.063 0.000 2.632 125 S HA 0.420 4.894 4.470 0.007 0.000 0.271 125 S C 1.400 176.021 174.600 0.036 0.000 1.260 125 S CA -0.059 58.158 58.200 0.027 0.000 1.010 125 S CB 0.521 63.727 63.200 0.010 0.000 0.965 125 S HN 0.534 nan 8.310 nan 0.000 0.534 126 A N 2.507 125.337 122.820 0.016 0.000 2.070 126 A HA -0.006 4.318 4.320 0.007 0.000 0.220 126 A C 2.142 179.737 177.584 0.019 0.000 1.159 126 A CA 1.770 53.819 52.037 0.020 0.000 0.656 126 A CB -1.060 17.943 19.000 0.006 0.000 0.800 126 A HN 1.224 nan 8.150 nan 0.000 0.453 127 S N -0.345 115.357 115.700 0.004 0.000 2.603 127 S HA 0.050 4.524 4.470 0.007 0.000 0.220 127 S C -0.071 174.508 174.600 -0.034 0.000 0.967 127 S CA -0.189 58.003 58.200 -0.013 0.000 0.920 127 S CB -0.280 62.907 63.200 -0.021 0.000 0.773 127 S HN 0.399 nan 8.310 nan 0.000 0.529 128 D N 2.630 123.017 120.400 -0.023 0.000 2.382 128 D HA 0.412 5.056 4.640 0.007 0.000 0.245 128 D C -0.782 175.415 176.300 -0.172 0.000 1.120 128 D CA 0.299 54.225 54.000 -0.123 0.000 0.890 128 D CB 0.979 41.750 40.800 -0.048 0.000 1.201 128 D HN 0.270 nan 8.370 nan 0.000 0.433 129 D N 0.815 120.993 120.400 -0.370 0.000 2.391 129 D HA 0.302 4.946 4.640 0.007 0.000 0.245 129 D C -1.300 174.666 176.300 -0.557 0.000 1.069 129 D CA -0.528 53.304 54.000 -0.280 0.000 0.831 129 D CB 0.457 41.163 40.800 -0.157 0.000 1.204 129 D HN 0.078 nan 8.370 nan 0.000 0.503 130 F N 2.569 122.514 119.950 -0.010 0.000 2.325 130 F HA 0.542 5.073 4.527 0.007 0.000 0.369 130 F C 0.758 176.555 175.800 -0.006 0.000 1.095 130 F CA -0.957 57.038 58.000 -0.009 0.000 1.082 130 F CB 1.407 40.400 39.000 -0.012 0.000 1.289 130 F HN 0.343 nan 8.300 nan 0.000 0.462 131 A N 2.381 125.247 122.820 0.076 0.000 2.445 131 A HA 0.622 4.947 4.320 0.007 0.000 0.242 131 A C 0.399 178.022 177.584 0.065 0.000 1.075 131 A CA -0.231 51.835 52.037 0.048 0.000 0.777 131 A CB 0.074 19.082 19.000 0.014 0.000 1.013 131 A HN 0.871 nan 8.150 nan 0.000 0.493 132 A N 0.819 123.666 122.820 0.044 0.000 2.498 132 A HA 0.499 4.823 4.320 0.007 0.000 0.239 132 A C 1.622 179.225 177.584 0.033 0.000 1.068 132 A CA 0.817 52.876 52.037 0.037 0.000 0.766 132 A CB -0.548 18.467 19.000 0.025 0.000 1.003 132 A HN 2.741 nan 8.150 nan 0.000 0.497 133 G N 1.393 110.212 108.800 0.032 0.000 2.284 133 G HA2 -0.225 3.739 3.960 0.007 0.000 0.230 133 G HA3 -0.225 3.739 3.960 0.007 0.000 0.230 133 G C 0.583 175.505 174.900 0.036 0.000 1.021 133 G CA 0.363 45.480 45.100 0.028 0.000 0.619 133 G HN 1.318 nan 8.290 nan 0.000 0.510 134 T N 2.890 117.475 114.554 0.052 0.000 2.908 134 T HA 0.417 4.771 4.350 0.007 0.000 0.301 134 T C 0.558 175.290 174.700 0.054 0.000 1.019 134 T CA 1.142 63.282 62.100 0.067 0.000 1.152 134 T CB 0.938 69.875 68.868 0.114 0.000 0.966 134 T HN 0.355 nan 8.240 nan 0.000 0.540 135 T N 4.116 118.700 114.554 0.049 0.000 2.749 135 T HA 0.389 4.743 4.350 0.007 0.000 0.295 135 T C 0.334 175.060 174.700 0.042 0.000 0.936 135 T CA -0.614 61.509 62.100 0.039 0.000 1.060 135 T CB 0.014 68.905 68.868 0.039 0.000 0.904 135 T HN 0.691 nan 8.240 nan 0.000 0.500 136 C N 2.720 122.031 119.300 0.018 0.000 2.803 136 C HA 0.871 5.335 4.460 0.007 0.000 0.389 136 C C -0.009 174.967 174.990 -0.023 0.000 1.433 136 C CA -0.656 58.360 59.018 -0.003 0.000 1.714 136 C CB 1.622 29.337 27.740 -0.041 0.000 2.106 136 C HN 0.627 nan 8.230 nan 0.000 0.480 137 V N 0.454 120.327 119.914 -0.068 0.000 2.789 137 V HA 0.693 4.817 4.120 0.007 0.000 0.311 137 V C -0.208 175.752 176.094 -0.224 0.000 1.073 137 V CA -0.165 62.052 62.300 -0.138 0.000 0.921 137 V CB 1.909 33.625 31.823 -0.178 0.000 1.009 137 V HN 0.960 nan 8.190 nan 0.000 0.426 138 T N 2.476 116.891 114.554 -0.230 0.000 2.887 138 T HA 0.815 5.169 4.350 0.007 0.000 0.288 138 T C -0.471 174.036 174.700 -0.322 0.000 1.021 138 T CA -0.055 61.904 62.100 -0.234 0.000 1.000 138 T CB 1.601 70.388 68.868 -0.136 0.000 1.034 138 T HN 1.069 nan 8.240 nan 0.000 0.467 139 T N 0.204 114.550 114.554 -0.346 0.000 2.896 139 T HA 0.914 5.268 4.350 0.007 0.000 0.297 139 T C -0.044 174.472 174.700 -0.307 0.000 1.108 139 T CA -0.304 61.549 62.100 -0.412 0.000 1.004 139 T CB 1.650 70.115 68.868 -0.670 0.000 1.159 139 T HN 1.193 nan 8.240 nan 0.000 0.499 140 G N -0.396 108.171 108.800 -0.388 0.000 2.324 140 G HA2 0.359 4.323 3.960 0.007 0.000 0.293 140 G HA3 0.359 4.323 3.960 0.007 0.000 0.293 140 G C -1.477 173.167 174.900 -0.427 0.000 1.297 140 G CA -0.841 44.053 45.100 -0.344 0.000 0.853 140 G HN 0.689 nan 8.290 nan 0.000 0.535 141 W N 1.345 122.555 121.300 -0.151 0.000 3.015 141 W HA 0.442 5.103 4.660 0.002 0.000 0.429 141 W C 0.922 177.333 176.519 -0.180 0.000 0.976 141 W CA -0.174 57.015 57.345 -0.260 0.000 2.086 141 W CB 0.926 30.061 29.460 -0.541 0.000 1.125 141 W HN 0.792 nan 8.180 nan 0.000 0.721 142 G N 0.655 109.511 108.800 0.093 0.000 2.562 142 G HA2 0.435 4.400 3.960 0.007 0.000 0.275 142 G HA3 0.435 4.400 3.960 0.007 0.000 0.275 142 G C -0.063 174.877 174.900 0.067 0.000 1.196 142 G CA -0.772 44.392 45.100 0.106 0.000 0.908 142 G HN -0.007 nan 8.290 nan 0.000 0.524 143 L N -0.014 121.260 121.223 0.085 0.000 2.559 143 L HA 0.036 4.380 4.340 0.007 0.000 0.282 143 L C 1.920 178.823 176.870 0.056 0.000 1.232 143 L CA 0.447 55.330 54.840 0.072 0.000 0.885 143 L CB 0.485 42.603 42.059 0.099 0.000 1.131 143 L HN 0.785 nan 8.230 nan 0.000 0.498 144 T N -0.666 113.911 114.554 0.038 0.000 3.040 144 T HA 0.137 4.492 4.350 0.007 0.000 0.250 144 T C 0.580 175.305 174.700 0.042 0.000 1.058 144 T CA -0.208 61.908 62.100 0.028 0.000 0.988 144 T CB 0.230 69.103 68.868 0.009 0.000 0.993 144 T HN 0.586 nan 8.240 nan 0.000 0.519 145 R N -0.203 120.329 120.500 0.054 0.000 2.535 145 R HA 0.411 4.755 4.340 0.007 0.000 0.274 145 R C -1.757 174.594 176.300 0.085 0.000 1.090 145 R CA -0.767 55.374 56.100 0.067 0.000 0.930 145 R CB 1.647 31.968 30.300 0.035 0.000 1.223 145 R HN 0.234 nan 8.270 nan 0.000 0.441 146 Y N 0.000 120.311 120.300 0.019 0.000 2.660 146 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 146 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758