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 1viu_1_C DATA FIRST_RESID 4 DATA SEQUENCE QITLIKDKIL SDNYFTLHNI TYDLTXXXGE VIRHKREVYD RGNGATILLY DATA SEQUENCE NTKKKTVVLI RQFRVATWVN GNESGQLIES CAGLLDNDEP EVCIRKEAIE DATA SEQUENCE ETGYEVGEVR KLFELYXSPG GVTELIHFFI AEYSDNQRXX XXXXXXXEDI DATA SEQUENCE EVLELPFSQA LEXIKTGEIR DGKTVLLLNY LQTSHL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.021 176.000 0.035 0.000 1.003 4 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 4 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 5 I N 2.335 122.924 120.570 0.031 0.000 2.530 5 I HA 0.692 4.862 4.170 0.000 0.000 0.297 5 I C -1.336 174.814 176.117 0.056 0.000 1.011 5 I CA -0.393 60.941 61.300 0.057 0.000 1.107 5 I CB 2.295 40.308 38.000 0.022 0.000 1.285 5 I HN 0.717 nan 8.210 nan 0.000 0.436 6 T N 7.449 122.059 114.554 0.092 0.000 2.886 6 T HA 0.348 4.698 4.350 0.000 0.000 0.292 6 T C -0.730 174.036 174.700 0.110 0.000 1.012 6 T CA -0.402 61.744 62.100 0.077 0.000 0.982 6 T CB 1.699 70.605 68.868 0.064 0.000 1.018 6 T HN 0.454 nan 8.240 nan 0.000 0.451 7 L N 4.714 125.985 121.223 0.081 0.000 2.313 7 L HA 0.342 4.682 4.340 0.000 0.000 0.282 7 L C 0.573 177.496 176.870 0.088 0.000 1.092 7 L CA 0.015 54.913 54.840 0.096 0.000 0.831 7 L CB -0.039 42.056 42.059 0.061 0.000 1.159 7 L HN 0.601 nan 8.230 nan 0.000 0.442 8 I N 3.787 124.421 120.570 0.105 0.000 2.628 8 I HA 0.114 4.284 4.170 0.000 0.000 0.255 8 I C 0.498 176.654 176.117 0.065 0.000 1.119 8 I CA 0.797 62.140 61.300 0.072 0.000 1.448 8 I CB -0.882 37.154 38.000 0.060 0.000 1.133 8 I HN 0.771 nan 8.210 nan 0.000 0.438 9 K N 0.471 120.920 120.400 0.082 0.000 2.610 9 K HA 0.269 4.589 4.320 0.000 0.000 0.267 9 K C -1.747 174.908 176.600 0.092 0.000 0.943 9 K CA -0.671 55.660 56.287 0.072 0.000 0.862 9 K CB 1.718 34.251 32.500 0.054 0.000 1.376 9 K HN -0.228 nan 8.250 nan 0.000 0.412 10 D N 2.328 122.779 120.400 0.085 0.000 2.462 10 D HA 0.197 4.837 4.640 0.000 0.000 0.249 10 D C -1.185 175.161 176.300 0.077 0.000 1.117 10 D CA -0.307 53.760 54.000 0.112 0.000 0.900 10 D CB 1.072 41.951 40.800 0.132 0.000 1.039 10 D HN 0.492 nan 8.370 nan 0.000 0.516 11 K N 3.872 124.316 120.400 0.073 0.000 2.205 11 K HA 0.278 4.598 4.320 0.000 0.000 0.279 11 K C -0.170 176.433 176.600 0.003 0.000 1.027 11 K CA -0.659 55.650 56.287 0.036 0.000 0.932 11 K CB 0.722 33.247 32.500 0.042 0.000 1.032 11 K HN 0.364 nan 8.250 nan 0.000 0.466 12 I N 7.365 127.909 120.570 -0.043 0.000 2.291 12 I HA 0.018 4.188 4.170 0.000 0.000 0.292 12 I C 1.078 177.176 176.117 -0.033 0.000 1.064 12 I CA 0.124 61.362 61.300 -0.102 0.000 1.269 12 I CB 0.485 38.416 38.000 -0.115 0.000 1.418 12 I HN 0.767 nan 8.210 nan 0.000 0.485 13 L N 3.596 124.818 121.223 -0.001 0.000 2.209 13 L HA 0.046 4.386 4.340 0.000 0.000 0.207 13 L C 0.962 177.853 176.870 0.034 0.000 1.094 13 L CA 0.927 55.784 54.840 0.029 0.000 0.790 13 L CB -0.056 42.036 42.059 0.055 0.000 0.932 13 L HN 0.641 nan 8.230 nan 0.000 0.447 14 S N -1.486 114.241 115.700 0.045 0.000 2.543 14 S HA 0.282 4.753 4.470 0.000 0.000 0.273 14 S C -1.150 173.496 174.600 0.076 0.000 1.152 14 S CA -0.625 57.615 58.200 0.066 0.000 0.910 14 S CB 1.614 64.871 63.200 0.096 0.000 1.105 14 S HN 0.107 nan 8.310 nan 0.000 0.465 15 D N 2.475 122.913 120.400 0.063 0.000 2.692 15 D HA 0.255 4.895 4.640 0.000 0.000 0.290 15 D C 0.956 177.296 176.300 0.067 0.000 1.455 15 D CA -0.136 53.897 54.000 0.056 0.000 0.796 15 D CB 0.171 40.977 40.800 0.010 0.000 1.131 15 D HN 0.528 nan 8.370 nan 0.000 0.467 16 N N -0.381 118.379 118.700 0.099 0.000 2.007 16 N HA -0.254 4.486 4.740 0.000 0.000 0.197 16 N C 1.121 176.712 175.510 0.136 0.000 1.050 16 N CA 1.865 54.978 53.050 0.105 0.000 0.856 16 N CB 0.082 38.641 38.487 0.119 0.000 1.050 16 N HN 0.262 nan 8.380 nan 0.000 0.423 17 Y N -1.782 118.498 120.300 -0.034 0.000 2.846 17 Y HA 0.420 4.970 4.550 0.000 0.000 0.258 17 Y C -0.417 175.310 175.900 -0.287 0.000 1.077 17 Y CA -0.353 57.616 58.100 -0.217 0.000 1.270 17 Y CB 0.178 38.437 38.460 -0.334 0.000 1.476 17 Y HN -0.058 nan 8.280 nan 0.000 0.460 18 F N 0.542 120.508 119.950 0.027 0.000 2.541 18 F HA 0.492 5.019 4.527 0.000 0.000 0.331 18 F C 0.225 176.065 175.800 0.067 0.000 1.057 18 F CA -1.031 56.913 58.000 -0.093 0.000 0.975 18 F CB 1.591 40.518 39.000 -0.122 0.000 1.246 18 F HN -0.360 nan 8.300 nan 0.000 0.484 19 T N 3.003 117.707 114.554 0.249 0.000 2.799 19 T HA 0.435 4.785 4.350 0.000 0.000 0.286 19 T C -0.990 173.964 174.700 0.424 0.000 0.973 19 T CA -0.407 61.837 62.100 0.241 0.000 1.035 19 T CB 1.201 70.178 68.868 0.183 0.000 0.932 19 T HN 0.260 nan 8.240 nan 0.000 0.469 20 L N 4.705 126.152 121.223 0.374 0.000 2.287 20 L HA 0.434 4.774 4.340 0.000 0.000 0.287 20 L C -0.438 176.610 176.870 0.297 0.000 1.022 20 L CA -0.251 54.851 54.840 0.436 0.000 0.814 20 L CB 0.497 42.718 42.059 0.270 0.000 1.217 20 L HN 0.713 nan 8.230 nan 0.000 0.420 21 H N 3.180 122.329 119.070 0.131 0.000 2.710 21 H HA 0.398 4.954 4.556 0.000 0.000 0.361 21 H C -0.897 174.480 175.328 0.082 0.000 1.175 21 H CA -1.059 55.043 56.048 0.090 0.000 1.206 21 H CB 2.018 31.823 29.762 0.071 0.000 1.750 21 H HN 0.531 nan 8.280 nan 0.000 0.553 22 N N 1.297 120.121 118.700 0.207 0.000 2.491 22 N HA 0.281 5.021 4.740 0.000 0.000 0.274 22 N C -1.456 174.145 175.510 0.153 0.000 1.023 22 N CA -0.290 52.847 53.050 0.146 0.000 0.902 22 N CB 1.006 39.552 38.487 0.098 0.000 1.267 22 N HN 0.374 nan 8.380 nan 0.000 0.503 23 I N 2.315 122.986 120.570 0.167 0.000 2.339 23 I HA 0.291 4.461 4.170 0.000 0.000 0.290 23 I C -0.179 176.086 176.117 0.248 0.000 0.994 23 I CA -0.531 60.883 61.300 0.190 0.000 1.191 23 I CB 1.805 39.901 38.000 0.162 0.000 1.343 23 I HN 0.349 nan 8.210 nan 0.000 0.458 24 T N 6.348 121.019 114.554 0.196 0.000 2.758 24 T HA 0.542 4.892 4.350 0.000 0.000 0.285 24 T C -0.851 173.976 174.700 0.211 0.000 0.981 24 T CA -0.378 61.805 62.100 0.138 0.000 0.965 24 T CB 0.500 69.406 68.868 0.063 0.000 0.927 24 T HN 0.468 nan 8.240 nan 0.000 0.448 25 Y N -0.227 120.111 120.300 0.064 0.000 2.562 25 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 25 Y C -1.346 174.606 175.900 0.087 0.000 1.045 25 Y CA -1.525 56.608 58.100 0.055 0.000 1.028 25 Y CB 1.347 39.824 38.460 0.028 0.000 1.297 25 Y HN 0.262 nan 8.280 nan 0.000 0.463 26 D N 3.494 123.990 120.400 0.161 0.000 2.344 26 D HA 0.455 5.095 4.640 0.000 0.000 0.239 26 D C -1.067 175.331 176.300 0.163 0.000 1.064 26 D CA -0.245 53.816 54.000 0.100 0.000 0.829 26 D CB 1.946 42.782 40.800 0.060 0.000 1.129 26 D HN 0.667 nan 8.370 nan 0.000 0.506 27 L N -0.133 121.189 121.223 0.166 0.000 2.342 27 L HA 0.815 5.155 4.340 0.000 0.000 0.271 27 L C 0.085 177.010 176.870 0.092 0.000 1.008 27 L CA -0.468 54.457 54.840 0.141 0.000 0.818 27 L CB 1.580 43.734 42.059 0.159 0.000 1.296 27 L HN 0.077 nan 8.230 nan 0.000 0.427 33 E N 1.266 121.473 120.200 0.011 0.000 2.406 33 E HA 0.450 4.800 4.350 0.000 0.000 0.258 33 E C 0.077 176.687 176.600 0.017 0.000 1.043 33 E CA 0.202 56.608 56.400 0.010 0.000 0.929 33 E CB 1.595 31.299 29.700 0.008 0.000 0.969 33 E HN 0.473 nan 8.360 nan 0.000 0.462 34 V N 5.591 125.513 119.914 0.013 0.000 2.334 34 V HA 0.305 4.425 4.120 0.000 0.000 0.267 34 V C 0.016 176.114 176.094 0.007 0.000 1.040 34 V CA -0.235 62.077 62.300 0.020 0.000 0.866 34 V CB 0.257 32.090 31.823 0.017 0.000 1.019 34 V HN 0.546 nan 8.190 nan 0.000 0.468 35 I N 5.267 125.852 120.570 0.026 0.000 2.392 35 I HA 0.618 4.788 4.170 0.000 0.000 0.295 35 I C 0.348 176.446 176.117 -0.033 0.000 0.985 35 I CA -0.767 60.517 61.300 -0.026 0.000 1.221 35 I CB 1.695 39.694 38.000 -0.001 0.000 1.366 35 I HN 0.871 nan 8.210 nan 0.000 0.467 36 R N 4.732 125.128 120.500 -0.173 0.000 2.532 36 R HA 0.651 4.991 4.340 0.000 0.000 0.295 36 R C -1.466 174.579 176.300 -0.425 0.000 0.968 36 R CA -0.500 55.488 56.100 -0.187 0.000 0.916 36 R CB 1.310 31.531 30.300 -0.132 0.000 1.124 36 R HN 0.563 nan 8.270 nan 0.000 0.463 37 H N 0.730 119.467 119.070 -0.555 0.000 2.865 37 H HA 0.500 5.056 4.556 0.000 0.000 0.372 37 H C -1.006 174.049 175.328 -0.456 0.000 1.173 37 H CA -1.012 54.719 56.048 -0.528 0.000 1.147 37 H CB 1.963 31.325 29.762 -0.667 0.000 1.805 37 H HN 0.488 nan 8.280 nan 0.000 0.553 38 K N 1.708 122.076 120.400 -0.052 0.000 2.397 38 K HA 0.667 4.987 4.320 0.000 0.000 0.253 38 K C -0.793 175.880 176.600 0.121 0.000 0.932 38 K CA -0.754 55.559 56.287 0.043 0.000 0.795 38 K CB 2.600 35.113 32.500 0.022 0.000 1.159 38 K HN 0.438 nan 8.250 nan 0.000 0.424 39 R N 1.209 121.820 120.500 0.186 0.000 2.584 39 R HA 0.152 4.492 4.340 0.000 0.000 0.276 39 R C -1.280 175.098 176.300 0.130 0.000 1.046 39 R CA -0.725 55.472 56.100 0.161 0.000 0.906 39 R CB 2.411 32.835 30.300 0.207 0.000 1.215 39 R HN 0.568 nan 8.270 nan 0.000 0.449 40 E N 2.155 122.415 120.200 0.100 0.000 2.259 40 E HA 0.278 4.628 4.350 0.000 0.000 0.281 40 E C -1.064 175.595 176.600 0.098 0.000 1.037 40 E CA -0.318 56.143 56.400 0.102 0.000 0.854 40 E CB 1.094 30.841 29.700 0.078 0.000 1.051 40 E HN 0.180 nan 8.360 nan 0.000 0.409 41 V N 5.153 125.138 119.914 0.118 0.000 2.588 41 V HA 0.201 4.321 4.120 0.000 0.000 0.304 41 V C -1.116 175.077 176.094 0.164 0.000 1.042 41 V CA -0.879 61.464 62.300 0.072 0.000 0.877 41 V CB 1.320 33.109 31.823 -0.057 0.000 0.996 41 V HN 0.584 nan 8.190 nan 0.000 0.425 42 Y N 3.447 123.744 120.300 -0.004 0.000 2.331 42 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 42 Y C -0.445 175.437 175.900 -0.030 0.000 0.992 42 Y CA -1.412 56.705 58.100 0.027 0.000 1.121 42 Y CB 1.575 40.049 38.460 0.023 0.000 1.184 42 Y HN 0.737 nan 8.280 nan 0.000 0.469 43 D N 5.503 125.697 120.400 -0.343 0.000 2.464 43 D HA 0.232 4.872 4.640 0.000 0.000 0.243 43 D C 0.067 176.037 176.300 -0.551 0.000 1.104 43 D CA -0.595 53.188 54.000 -0.360 0.000 0.883 43 D CB 0.523 41.227 40.800 -0.161 0.000 1.050 43 D HN 0.756 nan 8.370 nan 0.000 0.524 44 R N 2.685 122.724 120.500 -0.769 0.000 2.466 44 R HA 0.500 4.840 4.340 0.000 0.000 0.279 44 R C 0.867 176.826 176.300 -0.570 0.000 0.976 44 R CA -0.204 55.208 56.100 -1.147 0.000 1.081 44 R CB -0.068 29.325 30.300 -1.511 0.000 1.215 44 R HN 0.355 nan 8.270 nan 0.000 0.546 45 G N 1.240 109.888 108.800 -0.253 0.000 2.787 45 G HA2 -0.246 3.714 3.960 0.000 0.000 0.685 45 G HA3 -0.246 3.714 3.960 0.000 0.000 0.685 45 G C -1.166 173.682 174.900 -0.087 0.000 1.437 45 G CA -0.689 44.354 45.100 -0.096 0.000 0.872 45 G HN 0.336 nan 8.290 nan 0.000 0.566 46 N N -0.052 118.635 118.700 -0.022 0.000 2.434 46 N HA 0.763 5.503 4.740 0.000 0.000 0.266 46 N C 0.753 176.277 175.510 0.024 0.000 1.223 46 N CA 0.566 53.621 53.050 0.007 0.000 0.972 46 N CB 1.447 39.974 38.487 0.067 0.000 1.207 46 N HN 1.366 nan 8.380 nan 0.000 0.525 47 G N -1.868 106.963 108.800 0.052 0.000 2.749 47 G HA2 0.739 4.699 3.960 0.000 0.000 0.300 47 G HA3 0.739 4.699 3.960 0.000 0.000 0.300 47 G C -1.929 173.027 174.900 0.094 0.000 1.352 47 G CA -0.438 44.688 45.100 0.044 0.000 0.789 47 G HN 0.662 nan 8.290 nan 0.000 0.509 48 A N -0.990 121.853 122.820 0.039 0.000 2.515 48 A HA 0.882 5.202 4.320 0.000 0.000 0.298 48 A C -0.693 176.872 177.584 -0.032 0.000 1.059 48 A CA -0.250 51.831 52.037 0.073 0.000 0.698 48 A CB 2.003 21.082 19.000 0.133 0.000 1.289 48 A HN 1.316 nan 8.150 nan 0.000 0.404 49 T N 1.049 115.560 114.554 -0.071 0.000 2.909 49 T HA 0.704 5.054 4.350 0.000 0.000 0.299 49 T C -1.340 173.366 174.700 0.010 0.000 1.073 49 T CA -0.337 61.697 62.100 -0.110 0.000 0.999 49 T CB 0.842 69.550 68.868 -0.265 0.000 1.098 49 T HN 0.974 nan 8.240 nan 0.000 0.477 50 I N 3.692 124.273 120.570 0.020 0.000 2.769 50 I HA 0.680 4.850 4.170 0.000 0.000 0.298 50 I C -1.879 174.283 176.117 0.075 0.000 1.128 50 I CA -1.274 60.075 61.300 0.081 0.000 1.031 50 I CB 1.907 39.923 38.000 0.027 0.000 1.235 50 I HN 0.569 nan 8.210 nan 0.000 0.423 51 L N 7.831 129.129 121.223 0.124 0.000 2.280 51 L HA 0.548 4.888 4.340 0.000 0.000 0.287 51 L C -1.422 175.545 176.870 0.161 0.000 1.023 51 L CA -0.225 54.700 54.840 0.142 0.000 0.819 51 L CB 1.198 43.368 42.059 0.186 0.000 1.212 51 L HN 0.463 nan 8.230 nan 0.000 0.420 52 L N 6.732 128.003 121.223 0.081 0.000 2.275 52 L HA 0.478 4.818 4.340 0.000 0.000 0.288 52 L C -0.942 176.066 176.870 0.231 0.000 1.046 52 L CA -0.707 54.161 54.840 0.047 0.000 0.805 52 L CB 0.769 42.705 42.059 -0.204 0.000 1.193 52 L HN 0.663 nan 8.230 nan 0.000 0.426 53 Y N 1.203 121.622 120.300 0.198 0.000 2.524 53 Y HA 0.527 5.077 4.550 0.000 0.000 0.347 53 Y C -0.933 174.882 175.900 -0.142 0.000 1.005 53 Y CA -1.332 56.819 58.100 0.084 0.000 1.025 53 Y CB 1.364 39.757 38.460 -0.110 0.000 1.275 53 Y HN 0.435 nan 8.280 nan 0.000 0.460 54 N N 1.910 120.526 118.700 -0.140 0.000 2.476 54 N HA 0.199 4.939 4.740 0.000 0.000 0.257 54 N C -0.024 175.443 175.510 -0.072 0.000 0.970 54 N CA -0.152 52.665 53.050 -0.390 0.000 0.938 54 N CB 1.863 39.968 38.487 -0.637 0.000 1.144 54 N HN 0.955 nan 8.380 nan 0.000 0.500 55 T N 2.052 116.603 114.554 -0.004 0.000 2.833 55 T HA -0.153 4.197 4.350 0.000 0.000 0.269 55 T C 1.641 176.338 174.700 -0.005 0.000 1.054 55 T CA 1.186 63.312 62.100 0.043 0.000 1.135 55 T CB 0.165 69.072 68.868 0.066 0.000 0.869 55 T HN 0.444 nan 8.240 nan 0.000 0.466 56 K N 2.640 123.011 120.400 -0.049 0.000 1.965 56 K HA -0.089 4.231 4.320 0.000 0.000 0.214 56 K C 1.856 178.446 176.600 -0.018 0.000 1.046 56 K CA 1.597 57.861 56.287 -0.038 0.000 0.944 56 K CB -0.304 32.158 32.500 -0.063 0.000 0.726 56 K HN 0.397 nan 8.250 nan 0.000 0.441 57 K N 0.817 121.200 120.400 -0.029 0.000 2.458 57 K HA 0.120 4.440 4.320 0.000 0.000 0.194 57 K C -0.382 176.244 176.600 0.044 0.000 1.024 57 K CA -0.030 56.263 56.287 0.009 0.000 1.108 57 K CB 0.183 32.691 32.500 0.014 0.000 0.846 57 K HN -0.004 nan 8.250 nan 0.000 0.518 58 K N 1.353 121.780 120.400 0.044 0.000 3.148 58 K HA -0.145 4.175 4.320 0.000 0.000 0.267 58 K C -0.324 176.368 176.600 0.153 0.000 0.996 58 K CA 1.535 57.880 56.287 0.096 0.000 0.737 58 K CB -2.733 29.840 32.500 0.121 0.000 1.308 58 K HN 0.748 nan 8.250 nan 0.000 0.470 59 T N -3.469 111.165 114.554 0.133 0.000 2.926 59 T HA 0.813 5.163 4.350 0.000 0.000 0.289 59 T C 0.278 175.130 174.700 0.254 0.000 1.054 59 T CA -0.340 61.881 62.100 0.202 0.000 1.015 59 T CB 2.774 71.760 68.868 0.198 0.000 1.167 59 T HN 0.353 nan 8.240 nan 0.000 0.526 60 V N -1.931 118.143 119.914 0.266 0.000 3.078 60 V HA 0.890 5.010 4.120 0.000 0.000 0.311 60 V C -1.010 175.143 176.094 0.098 0.000 1.138 60 V CA -1.055 61.390 62.300 0.242 0.000 1.007 60 V CB 1.736 33.690 31.823 0.218 0.000 1.045 60 V HN 0.863 nan 8.190 nan 0.000 0.432 61 V N 4.148 124.013 119.914 -0.080 0.000 2.384 61 V HA 0.615 4.736 4.120 0.000 0.000 0.287 61 V C -0.155 175.893 176.094 -0.076 0.000 1.020 61 V CA -0.194 61.981 62.300 -0.208 0.000 0.850 61 V CB 1.149 32.606 31.823 -0.610 0.000 0.987 61 V HN 0.816 nan 8.190 nan 0.000 0.436 62 L N 5.463 126.678 121.223 -0.014 0.000 2.257 62 L HA 0.730 5.070 4.340 0.000 0.000 0.257 62 L C -0.454 176.427 176.870 0.018 0.000 1.033 62 L CA -0.894 53.957 54.840 0.018 0.000 0.835 62 L CB 2.302 44.391 42.059 0.051 0.000 1.398 62 L HN 0.623 nan 8.230 nan 0.000 0.429 63 I N -1.188 119.397 120.570 0.025 0.000 2.957 63 I HA 0.716 4.886 4.170 0.000 0.000 0.310 63 I C -0.977 175.160 176.117 0.033 0.000 1.063 63 I CA -0.860 60.456 61.300 0.026 0.000 1.033 63 I CB 2.356 40.368 38.000 0.021 0.000 1.230 63 I HN 0.588 nan 8.210 nan 0.000 0.447 64 R N 3.002 123.522 120.500 0.034 0.000 2.533 64 R HA 0.493 4.833 4.340 0.000 0.000 0.288 64 R C -1.637 174.690 176.300 0.045 0.000 1.039 64 R CA -0.373 55.751 56.100 0.041 0.000 0.909 64 R CB 1.841 32.167 30.300 0.043 0.000 1.195 64 R HN 0.959 nan 8.270 nan 0.000 0.438 65 Q N 3.536 123.369 119.800 0.054 0.000 2.590 65 Q HA 0.295 4.635 4.340 0.000 0.000 0.295 65 Q C -1.542 174.522 176.000 0.108 0.000 0.973 65 Q CA -0.904 54.945 55.803 0.076 0.000 0.768 65 Q CB 1.397 30.171 28.738 0.060 0.000 1.479 65 Q HN 0.428 nan 8.270 nan 0.000 0.419 66 F N 1.724 121.652 119.950 -0.037 0.000 2.456 66 F HA 0.397 4.924 4.527 0.000 0.000 0.358 66 F C -0.510 175.272 175.800 -0.029 0.000 1.095 66 F CA -0.256 57.706 58.000 -0.063 0.000 1.216 66 F CB 0.719 39.638 39.000 -0.134 0.000 1.125 66 F HN 0.390 nan 8.300 nan 0.000 0.549 67 R N 6.505 126.606 120.500 -0.666 0.000 2.352 67 R HA 0.186 4.526 4.340 0.000 0.000 0.304 67 R C 0.777 176.677 176.300 -0.667 0.000 1.104 67 R CA -0.334 55.486 56.100 -0.466 0.000 0.991 67 R CB 0.906 31.090 30.300 -0.193 0.000 1.140 67 R HN 0.770 nan 8.270 nan 0.000 0.540 68 V N 2.783 122.313 119.914 -0.640 0.000 2.380 68 V HA -0.291 3.829 4.120 0.000 0.000 0.251 68 V C 1.982 178.076 176.094 -0.001 0.000 1.063 68 V CA 2.719 64.855 62.300 -0.274 0.000 1.055 68 V CB -0.120 31.739 31.823 0.060 0.000 0.657 68 V HN 0.782 nan 8.190 nan 0.000 0.455 69 A N -0.027 122.780 122.820 -0.023 0.000 1.940 69 A HA -0.230 4.090 4.320 0.000 0.000 0.219 69 A C 2.467 180.063 177.584 0.020 0.000 1.176 69 A CA 2.833 54.884 52.037 0.024 0.000 0.631 69 A CB -1.071 17.944 19.000 0.025 0.000 0.814 69 A HN 0.770 nan 8.150 nan 0.000 0.446 70 T N -5.485 109.064 114.554 -0.008 0.000 2.978 70 T HA -0.153 4.198 4.350 0.000 0.000 0.262 70 T C 1.625 176.368 174.700 0.073 0.000 1.063 70 T CA 1.171 63.281 62.100 0.016 0.000 1.140 70 T CB -0.459 68.409 68.868 -0.001 0.000 0.886 70 T HN 0.532 nan 8.240 nan 0.000 0.470 71 W N 3.138 124.345 121.300 -0.154 0.000 2.325 71 W HA -0.113 4.547 4.660 0.000 0.000 0.299 71 W C 1.988 178.507 176.519 -0.001 0.000 1.215 71 W CA 1.719 59.022 57.345 -0.070 0.000 1.244 71 W CB -0.459 28.947 29.460 -0.090 0.000 1.140 71 W HN 0.263 nan 8.180 nan 0.000 0.523 72 V N 0.016 119.946 119.914 0.026 0.000 3.620 72 V HA 0.189 4.309 4.120 0.000 0.000 0.286 72 V C 0.047 176.092 176.094 -0.082 0.000 1.288 72 V CA 1.059 63.290 62.300 -0.116 0.000 1.178 72 V CB -0.945 30.861 31.823 -0.027 0.000 0.986 72 V HN 0.275 nan 8.190 nan 0.000 0.431 73 N N 0.466 119.137 118.700 -0.048 0.000 2.673 73 N HA 0.484 5.224 4.740 0.000 0.000 0.265 73 N C 0.741 176.238 175.510 -0.021 0.000 1.709 73 N CA 0.648 53.678 53.050 -0.033 0.000 0.792 73 N CB 0.794 39.273 38.487 -0.012 0.000 1.286 73 N HN 0.435 nan 8.380 nan 0.000 0.506 74 G N 1.149 109.928 108.800 -0.035 0.000 2.299 74 G HA2 -0.299 3.661 3.960 0.000 0.000 0.237 74 G HA3 -0.299 3.661 3.960 0.000 0.000 0.237 74 G C 0.144 175.053 174.900 0.015 0.000 1.027 74 G CA 0.013 45.105 45.100 -0.013 0.000 0.619 74 G HN 0.595 nan 8.290 nan 0.000 0.513 75 N N 1.623 120.349 118.700 0.042 0.000 2.482 75 N HA 0.371 5.111 4.740 0.000 0.000 0.242 75 N C 1.116 176.726 175.510 0.166 0.000 1.100 75 N CA 0.680 53.785 53.050 0.092 0.000 0.946 75 N CB 0.572 39.114 38.487 0.092 0.000 1.227 75 N HN 0.545 nan 8.380 nan 0.000 0.508 76 E N 1.717 121.997 120.200 0.134 0.000 2.082 76 E HA -0.314 4.036 4.350 0.000 0.000 0.215 76 E C 0.954 177.763 176.600 0.350 0.000 1.048 76 E CA 2.390 58.890 56.400 0.168 0.000 0.869 76 E CB 0.043 29.813 29.700 0.117 0.000 0.773 76 E HN 0.725 nan 8.360 nan 0.000 0.466 77 S N -1.651 114.236 115.700 0.311 0.000 2.528 77 S HA 0.161 4.631 4.470 0.000 0.000 0.219 77 S C 1.589 176.457 174.600 0.446 0.000 0.985 77 S CA 0.734 59.141 58.200 0.344 0.000 0.914 77 S CB 0.681 63.999 63.200 0.197 0.000 0.776 77 S HN 0.630 nan 8.310 nan 0.000 0.526 78 G N 0.652 109.722 108.800 0.450 0.000 2.245 78 G HA2 -0.266 3.694 3.960 0.000 0.000 0.264 78 G HA3 -0.266 3.694 3.960 0.000 0.000 0.264 78 G C 0.062 174.998 174.900 0.060 0.000 0.985 78 G CA 0.329 45.551 45.100 0.203 0.000 0.625 78 G HN 0.546 nan 8.290 nan 0.000 0.536 79 Q N -0.365 119.551 119.800 0.193 0.000 2.352 79 Q HA 0.618 4.958 4.340 0.000 0.000 0.260 79 Q C -0.260 175.782 176.000 0.070 0.000 0.976 79 Q CA 0.081 55.965 55.803 0.136 0.000 0.881 79 Q CB 1.769 30.584 28.738 0.127 0.000 1.235 79 Q HN 0.545 nan 8.270 nan 0.000 0.419 80 L N 3.031 124.282 121.223 0.046 0.000 2.464 80 L HA 0.458 4.798 4.340 0.000 0.000 0.266 80 L C -1.186 175.708 176.870 0.039 0.000 0.965 80 L CA -0.195 54.666 54.840 0.035 0.000 0.833 80 L CB 1.744 43.809 42.059 0.010 0.000 1.296 80 L HN 0.566 nan 8.230 nan 0.000 0.405 81 I N 4.388 124.985 120.570 0.044 0.000 2.352 81 I HA 0.348 4.518 4.170 0.000 0.000 0.290 81 I C -0.198 175.948 176.117 0.048 0.000 1.036 81 I CA -0.050 61.278 61.300 0.046 0.000 1.336 81 I CB 0.730 38.760 38.000 0.050 0.000 1.407 81 I HN 0.653 nan 8.210 nan 0.000 0.497 82 E N 3.692 123.919 120.200 0.045 0.000 2.446 82 E HA 0.420 4.770 4.350 0.000 0.000 0.276 82 E C -1.031 175.596 176.600 0.045 0.000 0.969 82 E CA -0.970 55.458 56.400 0.046 0.000 0.800 82 E CB 1.729 31.449 29.700 0.034 0.000 1.341 82 E HN 0.581 nan 8.360 nan 0.000 0.460 83 S N -0.525 115.204 115.700 0.049 0.000 2.617 83 S HA 0.210 4.680 4.470 0.000 0.000 0.269 83 S C 0.475 175.085 174.600 0.016 0.000 1.292 83 S CA -1.036 57.190 58.200 0.043 0.000 1.010 83 S CB 1.067 64.306 63.200 0.064 0.000 0.944 83 S HN 0.715 nan 8.310 nan 0.000 0.536 84 C N 2.368 121.671 119.300 0.006 0.000 2.538 84 C HA 0.515 4.975 4.460 0.000 0.000 0.408 84 C C 0.493 175.469 174.990 -0.022 0.000 1.421 84 C CA 0.594 59.607 59.018 -0.008 0.000 1.642 84 C CB -1.879 25.852 27.740 -0.015 0.000 2.553 84 C HN 1.198 nan 8.230 nan 0.000 0.604 85 A N 4.381 127.187 122.820 -0.023 0.000 2.610 85 A HA 0.958 5.278 4.320 0.000 0.000 0.291 85 A C -0.402 177.169 177.584 -0.021 0.000 1.086 85 A CA 0.110 52.126 52.037 -0.036 0.000 0.677 85 A CB 1.101 20.071 19.000 -0.050 0.000 1.278 85 A HN 2.139 nan 8.150 nan 0.000 0.414 86 G N -0.498 108.289 108.800 -0.022 0.000 2.632 86 G HA2 0.579 4.539 3.960 0.000 0.000 0.292 86 G HA3 0.579 4.539 3.960 0.000 0.000 0.292 86 G C -1.301 173.602 174.900 0.006 0.000 1.465 86 G CA -0.766 44.333 45.100 -0.001 0.000 0.824 86 G HN 0.810 nan 8.290 nan 0.000 0.509 87 L N 1.112 122.354 121.223 0.032 0.000 2.439 87 L HA 0.259 4.599 4.340 0.000 0.000 0.269 87 L C 1.783 178.667 176.870 0.024 0.000 1.179 87 L CA -0.699 54.164 54.840 0.039 0.000 0.828 87 L CB 0.822 42.935 42.059 0.089 0.000 1.106 87 L HN 0.506 nan 8.230 nan 0.000 0.467 88 L N 0.352 121.585 121.223 0.017 0.000 2.046 88 L HA -0.149 4.191 4.340 0.000 0.000 0.208 88 L C 0.309 177.181 176.870 0.003 0.000 1.077 88 L CA 0.763 55.601 54.840 -0.003 0.000 0.747 88 L CB -0.436 41.617 42.059 -0.011 0.000 0.896 88 L HN 0.738 nan 8.230 nan 0.000 0.432 89 D N 0.484 120.896 120.400 0.021 0.000 2.697 89 D HA -0.219 4.421 4.640 0.000 0.000 0.238 89 D C 0.397 176.701 176.300 0.006 0.000 1.152 89 D CA 0.659 54.673 54.000 0.022 0.000 0.666 89 D CB -0.908 39.910 40.800 0.030 0.000 1.037 89 D HN 0.358 nan 8.370 nan 0.000 0.423 90 N N -1.565 117.136 118.700 0.001 0.000 2.972 90 N HA -0.165 4.575 4.740 0.000 0.000 0.225 90 N C -0.447 175.054 175.510 -0.015 0.000 0.883 90 N CA 1.485 54.531 53.050 -0.005 0.000 1.010 90 N CB -0.491 37.995 38.487 -0.002 0.000 1.052 90 N HN 0.482 nan 8.380 nan 0.000 0.598 91 D N 1.029 121.416 120.400 -0.022 0.000 2.348 91 D HA 0.184 4.824 4.640 0.000 0.000 0.249 91 D C 0.478 176.746 176.300 -0.054 0.000 1.110 91 D CA -0.097 53.882 54.000 -0.036 0.000 0.967 91 D CB 0.776 41.552 40.800 -0.040 0.000 1.139 91 D HN 0.138 nan 8.370 nan 0.000 0.466 92 E N 0.450 120.613 120.200 -0.061 0.000 2.313 92 E HA 0.122 4.472 4.350 0.000 0.000 0.272 92 E C -1.690 174.845 176.600 -0.108 0.000 1.038 92 E CA -1.780 54.574 56.400 -0.077 0.000 0.863 92 E CB 1.464 31.131 29.700 -0.055 0.000 1.060 92 E HN -0.008 nan 8.360 nan 0.000 0.402 93 P HA -0.273 nan 4.420 nan 0.000 0.214 93 P C 0.855 178.063 177.300 -0.154 0.000 1.172 93 P CA 1.748 64.764 63.100 -0.140 0.000 0.925 93 P CB 0.149 31.727 31.700 -0.202 0.000 0.793 94 E N -0.642 119.493 120.200 -0.108 0.000 2.077 94 E HA -0.157 4.193 4.350 0.000 0.000 0.193 94 E C 1.793 178.244 176.600 -0.248 0.000 0.989 94 E CA 1.178 57.402 56.400 -0.293 0.000 0.800 94 E CB -0.405 29.244 29.700 -0.085 0.000 0.746 94 E HN -0.077 nan 8.360 nan 0.000 0.452 95 V N 0.817 120.644 119.914 -0.145 0.000 2.343 95 V HA -0.307 3.813 4.120 0.000 0.000 0.247 95 V C 2.625 178.643 176.094 -0.127 0.000 1.051 95 V CA 1.617 63.848 62.300 -0.115 0.000 1.036 95 V CB -0.570 31.208 31.823 -0.074 0.000 0.654 95 V HN 0.635 nan 8.190 nan 0.000 0.451 96 C N -0.008 119.211 119.300 -0.134 0.000 2.436 96 C HA -0.155 4.305 4.460 0.000 0.000 0.277 96 C C 2.563 177.464 174.990 -0.149 0.000 1.241 96 C CA 1.238 60.186 59.018 -0.116 0.000 1.721 96 C CB -0.902 26.781 27.740 -0.095 0.000 2.043 96 C HN 0.546 nan 8.230 nan 0.000 0.472 97 I N 1.189 121.610 120.570 -0.248 0.000 2.454 97 I HA -0.093 4.077 4.170 0.000 0.000 0.254 97 I C 2.635 178.617 176.117 -0.224 0.000 1.156 97 I CA 1.472 62.599 61.300 -0.288 0.000 1.433 97 I CB -0.656 36.996 38.000 -0.580 0.000 1.082 97 I HN 0.331 nan 8.210 nan 0.000 0.432 98 R N 0.092 120.466 120.500 -0.210 0.000 2.066 98 R HA -0.122 4.218 4.340 0.000 0.000 0.232 98 R C 2.229 178.475 176.300 -0.091 0.000 1.131 98 R CA 1.415 57.431 56.100 -0.139 0.000 0.955 98 R CB -0.291 29.936 30.300 -0.122 0.000 0.851 98 R HN 0.326 nan 8.270 nan 0.000 0.432 99 K N 0.417 120.766 120.400 -0.085 0.000 2.026 99 K HA -0.141 4.179 4.320 0.000 0.000 0.208 99 K C 2.027 178.597 176.600 -0.050 0.000 1.048 99 K CA 1.125 57.378 56.287 -0.058 0.000 0.929 99 K CB -0.009 32.460 32.500 -0.051 0.000 0.713 99 K HN 0.100 nan 8.250 nan 0.000 0.439 100 E N 0.836 121.001 120.200 -0.059 0.000 2.058 100 E HA -0.206 4.144 4.350 0.000 0.000 0.194 100 E C 2.138 178.717 176.600 -0.035 0.000 0.997 100 E CA 1.393 57.766 56.400 -0.044 0.000 0.801 100 E CB -0.375 29.293 29.700 -0.053 0.000 0.746 100 E HN 0.324 nan 8.360 nan 0.000 0.450 101 A N 1.437 124.231 122.820 -0.043 0.000 1.873 101 A HA -0.221 4.099 4.320 0.000 0.000 0.218 101 A C 2.391 179.977 177.584 0.004 0.000 1.193 101 A CA 1.811 53.838 52.037 -0.016 0.000 0.629 101 A CB -0.865 18.122 19.000 -0.022 0.000 0.826 101 A HN 0.221 nan 8.150 nan 0.000 0.447 102 I N -0.727 119.835 120.570 -0.013 0.000 2.142 102 I HA -0.264 3.906 4.170 0.000 0.000 0.240 102 I C 2.471 178.569 176.117 -0.031 0.000 1.078 102 I CA 1.859 63.146 61.300 -0.022 0.000 1.343 102 I CB -0.591 37.391 38.000 -0.029 0.000 1.046 102 I HN 0.413 nan 8.210 nan 0.000 0.405 103 E N 0.426 120.610 120.200 -0.027 0.000 2.208 103 E HA -0.168 4.183 4.350 0.000 0.000 0.193 103 E C 1.937 178.525 176.600 -0.019 0.000 0.988 103 E CA 0.878 57.264 56.400 -0.025 0.000 0.828 103 E CB 0.076 29.764 29.700 -0.020 0.000 0.763 103 E HN 0.549 nan 8.360 nan 0.000 0.478 104 E N -0.577 119.615 120.200 -0.013 0.000 2.251 104 E HA -0.032 4.318 4.350 0.000 0.000 0.194 104 E C 1.857 178.458 176.600 0.001 0.000 0.964 104 E CA 1.346 57.743 56.400 -0.005 0.000 0.868 104 E CB 0.494 30.193 29.700 -0.001 0.000 0.828 104 E HN 0.221 nan 8.360 nan 0.000 0.481 105 T N -3.788 110.775 114.554 0.014 0.000 2.959 105 T HA 0.300 4.650 4.350 0.000 0.000 0.254 105 T C 1.553 176.222 174.700 -0.053 0.000 1.003 105 T CA 0.591 62.722 62.100 0.051 0.000 0.950 105 T CB 1.006 69.980 68.868 0.176 0.000 1.090 105 T HN 0.227 nan 8.240 nan 0.000 0.503 106 G N 0.709 109.459 108.800 -0.083 0.000 2.179 106 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 106 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 106 G C -0.202 174.547 174.900 -0.251 0.000 0.977 106 G CA 0.157 45.146 45.100 -0.185 0.000 0.641 106 G HN 0.626 nan 8.290 nan 0.000 0.533 107 Y N 1.002 121.265 120.300 -0.060 0.000 2.327 107 Y HA 0.520 5.070 4.550 0.000 0.000 0.336 107 Y C 0.739 176.615 175.900 -0.040 0.000 1.035 107 Y CA -0.488 57.583 58.100 -0.047 0.000 1.165 107 Y CB 1.218 39.630 38.460 -0.080 0.000 1.181 107 Y HN 0.213 nan 8.280 nan 0.000 0.494 108 E N 4.397 124.666 120.200 0.115 0.000 2.028 108 E HA 0.396 4.746 4.350 0.000 0.000 0.266 108 E C -0.868 175.770 176.600 0.063 0.000 0.962 108 E CA -0.682 55.749 56.400 0.053 0.000 0.784 108 E CB 0.536 30.247 29.700 0.018 0.000 1.114 108 E HN 0.584 nan 8.360 nan 0.000 0.414 109 V N 1.901 121.839 119.914 0.039 0.000 3.133 109 V HA 0.612 4.732 4.120 0.000 0.000 0.305 109 V C 0.845 176.934 176.094 -0.008 0.000 1.084 109 V CA 0.277 62.586 62.300 0.015 0.000 1.089 109 V CB 1.351 33.165 31.823 -0.014 0.000 1.073 109 V HN 0.612 nan 8.190 nan 0.000 0.477 110 G N 1.939 110.730 108.800 -0.015 0.000 2.722 110 G HA2 0.257 4.217 3.960 0.000 0.000 0.201 110 G HA3 0.257 4.217 3.960 0.000 0.000 0.201 110 G C 0.291 175.180 174.900 -0.019 0.000 1.926 110 G CA 0.211 45.301 45.100 -0.017 0.000 0.872 110 G HN 1.084 nan 8.290 nan 0.000 0.581 111 E N -0.255 119.937 120.200 -0.013 0.000 2.343 111 E HA 0.442 4.792 4.350 0.000 0.000 0.269 111 E C -0.446 176.162 176.600 0.013 0.000 1.047 111 E CA -0.861 55.541 56.400 0.003 0.000 0.874 111 E CB 1.806 31.512 29.700 0.011 0.000 1.033 111 E HN 0.433 nan 8.360 nan 0.000 0.409 112 V N 0.114 120.055 119.914 0.045 0.000 2.823 112 V HA 0.596 4.716 4.120 0.000 0.000 0.312 112 V C -0.543 175.646 176.094 0.159 0.000 1.072 112 V CA -1.223 61.138 62.300 0.101 0.000 0.937 112 V CB 1.762 33.640 31.823 0.091 0.000 1.013 112 V HN 0.845 nan 8.190 nan 0.000 0.430 113 R N 2.655 123.256 120.500 0.168 0.000 2.338 113 R HA 0.439 4.779 4.340 0.000 0.000 0.317 113 R C -0.563 175.740 176.300 0.005 0.000 0.968 113 R CA -0.701 55.451 56.100 0.088 0.000 0.849 113 R CB 1.412 31.747 30.300 0.057 0.000 1.128 113 R HN 0.885 nan 8.270 nan 0.000 0.448 114 K N 5.944 126.270 120.400 -0.123 0.000 2.276 114 K HA 0.114 4.435 4.320 0.000 0.000 0.285 114 K C 0.763 177.076 176.600 -0.478 0.000 1.062 114 K CA -0.085 55.899 56.287 -0.505 0.000 0.918 114 K CB 0.936 33.196 32.500 -0.401 0.000 1.055 114 K HN 0.692 nan 8.250 nan 0.000 0.477 115 L N 4.568 125.365 121.223 -0.710 0.000 2.145 115 L HA 0.102 4.442 4.340 0.000 0.000 0.201 115 L C 0.134 176.451 176.870 -0.921 0.000 1.075 115 L CA 0.566 54.777 54.840 -1.048 0.000 0.773 115 L CB -0.148 40.816 42.059 -1.825 0.000 0.936 115 L HN 0.604 nan 8.230 nan 0.000 0.451 116 F N -2.011 117.788 119.950 -0.252 0.000 3.069 116 F HA 0.316 4.843 4.527 0.000 0.000 0.333 116 F C -1.659 174.041 175.800 -0.166 0.000 1.111 116 F CA -2.169 55.706 58.000 -0.209 0.000 0.868 116 F CB 0.442 39.304 39.000 -0.229 0.000 1.409 116 F HN -0.094 nan 8.300 nan 0.000 0.450 117 E N 2.263 122.512 120.200 0.082 0.000 2.165 117 E HA 0.761 5.111 4.350 0.000 0.000 0.266 117 E C -1.557 174.916 176.600 -0.212 0.000 0.889 117 E CA -0.864 55.433 56.400 -0.173 0.000 0.756 117 E CB 2.658 32.059 29.700 -0.498 0.000 1.131 117 E HN 0.623 nan 8.360 nan 0.000 0.411 118 L N 2.570 123.709 121.223 -0.140 0.000 2.401 118 L HA 0.503 4.843 4.340 0.000 0.000 0.266 118 L C -0.577 176.165 176.870 -0.214 0.000 0.991 118 L CA -1.265 53.448 54.840 -0.212 0.000 0.818 118 L CB 0.913 42.837 42.059 -0.224 0.000 1.321 118 L HN 0.555 nan 8.230 nan 0.000 0.413 122 P HA -0.047 nan 4.420 nan 0.000 0.229 122 P C 1.502 178.761 177.300 -0.069 0.000 1.150 122 P CA 0.924 63.986 63.100 -0.063 0.000 0.765 122 P CB -0.207 31.429 31.700 -0.107 0.000 0.783 123 G N 0.139 108.922 108.800 -0.028 0.000 2.403 123 G HA2 -0.018 3.942 3.960 0.000 0.000 0.216 123 G HA3 -0.018 3.942 3.960 0.000 0.000 0.216 123 G C 1.339 176.235 174.900 -0.008 0.000 1.154 123 G CA 0.871 45.960 45.100 -0.019 0.000 0.784 123 G HN 0.467 nan 8.290 nan 0.000 0.538 124 G N -1.299 107.506 108.800 0.008 0.000 4.250 124 G HA2 0.394 4.354 3.960 0.000 0.000 0.242 124 G HA3 0.394 4.354 3.960 0.000 0.000 0.242 124 G C -0.721 174.214 174.900 0.058 0.000 1.075 124 G CA 0.115 45.233 45.100 0.030 0.000 0.846 124 G HN 0.294 nan 8.290 nan 0.000 0.445 125 V N 1.657 121.595 119.914 0.039 0.000 2.531 125 V HA 0.366 4.486 4.120 0.000 0.000 0.301 125 V C 1.409 177.504 176.094 0.001 0.000 1.034 125 V CA 0.121 62.447 62.300 0.044 0.000 0.865 125 V CB 1.359 33.224 31.823 0.070 0.000 0.995 125 V HN 0.303 nan 8.190 nan 0.000 0.424 126 T N -0.282 114.248 114.554 -0.040 0.000 3.035 126 T HA -0.053 4.298 4.350 0.000 0.000 0.268 126 T C 0.718 175.473 174.700 0.091 0.000 1.109 126 T CA 0.558 62.653 62.100 -0.008 0.000 1.119 126 T CB -0.135 68.692 68.868 -0.067 0.000 0.900 126 T HN 0.721 nan 8.240 nan 0.000 0.503 127 E N 0.967 121.175 120.200 0.014 0.000 3.025 127 E HA 0.013 4.363 4.350 0.000 0.000 0.248 127 E C -0.859 175.763 176.600 0.037 0.000 0.938 127 E CA -0.178 56.224 56.400 0.002 0.000 0.958 127 E CB -0.052 29.624 29.700 -0.039 0.000 0.898 127 E HN 0.405 nan 8.360 nan 0.000 0.537 128 L N 6.649 127.833 121.223 -0.064 0.000 2.341 128 L HA 0.424 4.764 4.340 0.000 0.000 0.278 128 L C -1.218 175.557 176.870 -0.159 0.000 1.005 128 L CA -0.665 54.016 54.840 -0.264 0.000 0.818 128 L CB 1.399 43.189 42.059 -0.449 0.000 1.259 128 L HN 0.432 nan 8.230 nan 0.000 0.418 129 I N 4.034 124.524 120.570 -0.134 0.000 2.404 129 I HA 0.293 4.463 4.170 0.000 0.000 0.293 129 I C -0.534 175.515 176.117 -0.113 0.000 0.992 129 I CA -0.563 60.679 61.300 -0.096 0.000 1.149 129 I CB 1.445 39.350 38.000 -0.159 0.000 1.315 129 I HN 0.628 nan 8.210 nan 0.000 0.446 130 H N 5.755 124.806 119.070 -0.031 0.000 2.652 130 H HA 0.376 4.932 4.556 0.000 0.000 0.298 130 H C -0.782 174.500 175.328 -0.076 0.000 1.076 130 H CA -0.037 56.021 56.048 0.018 0.000 1.360 130 H CB 0.447 30.279 29.762 0.116 0.000 1.421 130 H HN 0.206 nan 8.280 nan 0.000 0.464 131 F N 3.853 123.718 119.950 -0.142 0.000 2.411 131 F HA 0.339 4.866 4.527 0.000 0.000 0.350 131 F C -0.304 175.192 175.800 -0.508 0.000 1.114 131 F CA -0.290 57.597 58.000 -0.187 0.000 1.135 131 F CB 0.283 39.166 39.000 -0.195 0.000 1.120 131 F HN 0.379 nan 8.300 nan 0.000 0.495 132 F N 3.495 123.429 119.950 -0.028 0.000 2.603 132 F HA 0.732 5.259 4.527 0.000 0.000 0.317 132 F C -0.142 175.641 175.800 -0.027 0.000 1.066 132 F CA -1.353 56.613 58.000 -0.057 0.000 0.941 132 F CB 1.919 40.896 39.000 -0.038 0.000 1.291 132 F HN 0.280 nan 8.300 nan 0.000 0.472 133 I N -0.055 120.640 120.570 0.210 0.000 2.994 133 I HA 1.028 5.198 4.170 0.000 0.000 0.306 133 I C -1.446 174.796 176.117 0.209 0.000 1.195 133 I CA -1.028 60.406 61.300 0.223 0.000 1.001 133 I CB 2.401 40.551 38.000 0.250 0.000 1.244 133 I HN 0.724 nan 8.210 nan 0.000 0.437 134 A N 2.955 125.863 122.820 0.146 0.000 2.573 134 A HA 0.493 4.813 4.320 0.000 0.000 0.299 134 A C -1.251 176.049 177.584 -0.474 0.000 1.060 134 A CA -0.788 51.201 52.037 -0.080 0.000 0.736 134 A CB 1.134 20.113 19.000 -0.035 0.000 1.280 134 A HN 0.884 nan 8.150 nan 0.000 0.401 135 E N 1.082 120.861 120.200 -0.702 0.000 2.366 135 E HA 0.560 4.910 4.350 0.000 0.000 0.266 135 E C -0.547 175.844 176.600 -0.348 0.000 1.051 135 E CA -0.362 55.523 56.400 -0.858 0.000 0.884 135 E CB 0.669 29.933 29.700 -0.727 0.000 1.006 135 E HN 0.885 nan 8.360 nan 0.000 0.417 136 Y N -0.626 119.438 120.300 -0.394 0.000 2.598 136 Y HA 0.742 5.292 4.550 0.000 0.000 0.340 136 Y C -0.587 175.201 175.900 -0.187 0.000 1.038 136 Y CA -1.253 56.675 58.100 -0.287 0.000 1.100 136 Y CB 1.950 40.115 38.460 -0.491 0.000 1.281 136 Y HN 0.509 nan 8.280 nan 0.000 0.488 137 S N -0.192 115.531 115.700 0.038 0.000 2.595 137 S HA 0.302 4.772 4.470 0.000 0.000 0.281 137 S C -0.239 174.529 174.600 0.280 0.000 1.117 137 S CA -0.709 57.499 58.200 0.014 0.000 0.873 137 S CB 1.247 64.443 63.200 -0.007 0.000 1.108 137 S HN 0.833 nan 8.310 nan 0.000 0.477 138 D N 1.711 122.231 120.400 0.200 0.000 2.312 138 D HA -0.051 4.589 4.640 0.000 0.000 0.211 138 D C 0.946 177.333 176.300 0.146 0.000 0.964 138 D CA 0.584 54.727 54.000 0.239 0.000 0.877 138 D CB -0.011 40.878 40.800 0.149 0.000 0.924 138 D HN 0.429 nan 8.370 nan 0.000 0.515 139 N N 1.338 120.101 118.700 0.105 0.000 2.270 139 N HA -0.107 4.633 4.740 0.000 0.000 0.181 139 N C 1.659 177.206 175.510 0.061 0.000 1.016 139 N CA 0.529 53.616 53.050 0.061 0.000 0.870 139 N CB -0.028 38.482 38.487 0.037 0.000 0.979 139 N HN 0.509 nan 8.380 nan 0.000 0.431 140 Q N 0.748 120.614 119.800 0.110 0.000 2.280 140 Q HA 0.128 4.468 4.340 0.000 0.000 0.202 140 Q C 0.648 176.687 176.000 0.065 0.000 0.903 140 Q CA -0.293 55.569 55.803 0.098 0.000 0.948 140 Q CB 0.252 29.069 28.738 0.132 0.000 1.058 140 Q HN 0.037 nan 8.270 nan 0.000 0.493 152 D N 1.253 121.648 120.400 -0.009 0.000 2.500 152 D HA 0.295 4.935 4.640 0.000 0.000 0.218 152 D C 0.421 176.730 176.300 0.015 0.000 1.140 152 D CA -0.087 53.912 54.000 -0.001 0.000 0.830 152 D CB 0.794 41.595 40.800 0.002 0.000 1.055 152 D HN 0.238 nan 8.370 nan 0.000 0.512 153 I N 1.282 121.858 120.570 0.010 0.000 2.439 153 I HA 0.217 4.387 4.170 0.000 0.000 0.285 153 I C -0.581 175.543 176.117 0.012 0.000 1.021 153 I CA -0.863 60.447 61.300 0.016 0.000 1.091 153 I CB 2.476 40.483 38.000 0.013 0.000 1.242 153 I HN -0.114 nan 8.210 nan 0.000 0.439 154 E N 6.439 126.650 120.200 0.019 0.000 2.200 154 E HA 0.396 4.746 4.350 0.000 0.000 0.283 154 E C -1.272 175.340 176.600 0.021 0.000 1.015 154 E CA -0.618 55.792 56.400 0.017 0.000 0.819 154 E CB 1.531 31.244 29.700 0.022 0.000 1.081 154 E HN 0.338 nan 8.360 nan 0.000 0.397 155 V N 6.427 126.352 119.914 0.019 0.000 2.432 155 V HA 0.210 4.330 4.120 0.000 0.000 0.271 155 V C 0.086 176.200 176.094 0.034 0.000 1.046 155 V CA -0.392 61.924 62.300 0.028 0.000 0.945 155 V CB 0.678 32.519 31.823 0.031 0.000 0.992 155 V HN 0.626 nan 8.190 nan 0.000 0.471 156 L N 5.070 126.313 121.223 0.033 0.000 2.316 156 L HA 0.564 4.904 4.340 0.000 0.000 0.280 156 L C 0.045 176.937 176.870 0.037 0.000 1.006 156 L CA -0.218 54.646 54.840 0.039 0.000 0.836 156 L CB 1.631 43.716 42.059 0.042 0.000 1.221 156 L HN 0.679 nan 8.230 nan 0.000 0.418 157 E N 5.887 126.118 120.200 0.052 0.000 2.175 157 E HA 0.758 5.108 4.350 0.000 0.000 0.278 157 E C -1.350 175.303 176.600 0.087 0.000 0.969 157 E CA -0.614 55.823 56.400 0.062 0.000 0.796 157 E CB 1.435 31.191 29.700 0.094 0.000 1.104 157 E HN 0.572 nan 8.360 nan 0.000 0.395 158 L N 1.038 122.327 121.223 0.110 0.000 2.653 158 L HA 0.634 4.974 4.340 0.000 0.000 0.257 158 L C -2.812 174.146 176.870 0.146 0.000 0.969 158 L CA -2.476 52.432 54.840 0.113 0.000 0.869 158 L CB 2.005 44.120 42.059 0.092 0.000 1.439 158 L HN 0.345 nan 8.230 nan 0.000 0.414 159 P HA -0.050 nan 4.420 nan 0.000 0.263 159 P C 0.581 177.996 177.300 0.192 0.000 1.195 159 P CA 0.110 63.299 63.100 0.148 0.000 0.762 159 P CB 0.481 32.239 31.700 0.097 0.000 0.799 160 F N 4.807 124.794 119.950 0.062 0.000 2.147 160 F HA -0.277 4.250 4.527 0.000 0.000 0.301 160 F C 2.245 178.068 175.800 0.038 0.000 1.084 160 F CA 2.464 60.497 58.000 0.055 0.000 1.268 160 F CB -0.997 38.033 39.000 0.049 0.000 1.009 160 F HN 0.372 nan 8.300 nan 0.000 0.486 161 S N -0.738 114.910 115.700 -0.086 0.000 2.383 161 S HA -0.253 4.217 4.470 0.000 0.000 0.227 161 S C 2.087 176.611 174.600 -0.127 0.000 1.026 161 S CA 1.155 59.236 58.200 -0.198 0.000 0.981 161 S CB -0.881 62.272 63.200 -0.078 0.000 0.818 161 S HN 0.692 nan 8.310 nan 0.000 0.472 162 Q N 1.056 120.834 119.800 -0.036 0.000 2.079 162 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 162 Q C 2.422 178.412 176.000 -0.017 0.000 0.974 162 Q CA 1.311 57.107 55.803 -0.013 0.000 0.840 162 Q CB -0.538 28.215 28.738 0.025 0.000 0.898 162 Q HN 0.739 nan 8.270 nan 0.000 0.430 163 A N 0.861 123.682 122.820 0.002 0.000 1.883 163 A HA -0.197 4.123 4.320 0.000 0.000 0.217 163 A C 2.040 179.602 177.584 -0.036 0.000 1.186 163 A CA 1.265 53.317 52.037 0.025 0.000 0.624 163 A CB -0.823 18.248 19.000 0.118 0.000 0.822 163 A HN 0.432 nan 8.150 nan 0.000 0.444 164 L N -0.655 120.474 121.223 -0.156 0.000 2.083 164 L HA -0.127 4.213 4.340 0.000 0.000 0.209 164 L C 1.663 178.473 176.870 -0.100 0.000 1.083 164 L CA 1.002 55.733 54.840 -0.181 0.000 0.752 164 L CB -0.492 41.352 42.059 -0.359 0.000 0.899 164 L HN 0.524 nan 8.230 nan 0.000 0.433 168 K N 1.315 121.712 120.400 -0.005 0.000 2.097 168 K HA -0.102 4.218 4.320 0.000 0.000 0.206 168 K C 1.821 178.421 176.600 0.001 0.000 1.049 168 K CA 2.173 58.456 56.287 -0.005 0.000 0.933 168 K CB -0.193 32.299 32.500 -0.013 0.000 0.717 168 K HN 0.557 nan 8.250 nan 0.000 0.442 169 T N -2.960 111.596 114.554 0.003 0.000 3.067 169 T HA 0.121 4.471 4.350 0.000 0.000 0.261 169 T C 1.456 176.164 174.700 0.013 0.000 1.110 169 T CA 0.646 62.750 62.100 0.008 0.000 1.113 169 T CB 0.261 69.134 68.868 0.009 0.000 0.917 169 T HN 0.360 nan 8.240 nan 0.000 0.499 170 G N 1.165 109.975 108.800 0.016 0.000 2.157 170 G HA2 -0.249 3.711 3.960 0.000 0.000 0.239 170 G HA3 -0.249 3.711 3.960 0.000 0.000 0.239 170 G C 0.616 175.532 174.900 0.027 0.000 0.982 170 G CA 0.325 45.438 45.100 0.021 0.000 0.650 170 G HN 0.542 nan 8.290 nan 0.000 0.527 171 E N -0.666 119.550 120.200 0.027 0.000 2.208 171 E HA 0.108 4.458 4.350 0.000 0.000 0.193 171 E C 0.881 177.504 176.600 0.038 0.000 0.988 171 E CA 0.579 56.999 56.400 0.033 0.000 0.828 171 E CB 0.234 29.953 29.700 0.031 0.000 0.763 171 E HN 0.609 nan 8.360 nan 0.000 0.478 172 I N 1.630 122.222 120.570 0.037 0.000 2.382 172 I HA 0.199 4.369 4.170 0.000 0.000 0.285 172 I C 0.008 176.150 176.117 0.042 0.000 1.007 172 I CA -0.334 60.992 61.300 0.044 0.000 1.142 172 I CB 1.116 39.146 38.000 0.050 0.000 1.289 172 I HN -0.044 nan 8.210 nan 0.000 0.453 173 R N 2.882 123.408 120.500 0.043 0.000 2.688 173 R HA 0.375 4.715 4.340 0.000 0.000 0.396 173 R C -0.991 175.335 176.300 0.044 0.000 1.081 173 R CA -0.670 55.455 56.100 0.041 0.000 1.093 173 R CB 0.192 30.512 30.300 0.034 0.000 1.338 173 R HN 0.389 nan 8.270 nan 0.000 0.613 174 D N -0.181 120.251 120.400 0.054 0.000 2.308 174 D HA 0.304 4.944 4.640 0.000 0.000 0.242 174 D C 1.269 177.616 176.300 0.078 0.000 1.059 174 D CA -0.411 53.625 54.000 0.059 0.000 0.830 174 D CB 1.699 42.534 40.800 0.058 0.000 1.161 174 D HN 0.156 nan 8.370 nan 0.000 0.494 175 G N 4.009 112.857 108.800 0.080 0.000 2.513 175 G HA2 -0.368 3.592 3.960 0.000 0.000 0.219 175 G HA3 -0.368 3.592 3.960 0.000 0.000 0.219 175 G C 1.279 176.277 174.900 0.163 0.000 1.160 175 G CA 1.401 46.561 45.100 0.100 0.000 0.767 175 G HN 0.665 nan 8.290 nan 0.000 0.571 176 K N -0.437 120.084 120.400 0.201 0.000 2.217 176 K HA 0.030 4.350 4.320 0.000 0.000 0.202 176 K C 2.198 178.980 176.600 0.304 0.000 1.051 176 K CA 1.636 58.134 56.287 0.351 0.000 0.952 176 K CB -0.513 32.094 32.500 0.179 0.000 0.736 176 K HN 0.213 nan 8.250 nan 0.000 0.453 177 T N 1.391 116.054 114.554 0.181 0.000 2.812 177 T HA -0.050 4.300 4.350 0.000 0.000 0.264 177 T C 2.068 176.870 174.700 0.169 0.000 1.042 177 T CA 1.211 63.407 62.100 0.160 0.000 1.140 177 T CB -0.164 68.771 68.868 0.112 0.000 0.870 177 T HN 0.020 nan 8.240 nan 0.000 0.445 178 V N 1.600 121.598 119.914 0.141 0.000 2.343 178 V HA -0.083 4.037 4.120 0.000 0.000 0.247 178 V C 2.405 178.584 176.094 0.142 0.000 1.051 178 V CA 1.237 63.608 62.300 0.119 0.000 1.036 178 V CB -0.679 31.194 31.823 0.083 0.000 0.654 178 V HN 0.372 nan 8.190 nan 0.000 0.451 179 L N -0.797 120.522 121.223 0.160 0.000 2.042 179 L HA -0.207 4.133 4.340 0.000 0.000 0.210 179 L C 2.311 179.319 176.870 0.230 0.000 1.076 179 L CA 1.754 56.684 54.840 0.151 0.000 0.749 179 L CB -0.127 41.995 42.059 0.106 0.000 0.893 179 L HN 0.263 nan 8.230 nan 0.000 0.432 180 L N -1.091 120.309 121.223 0.295 0.000 2.072 180 L HA -0.218 4.122 4.340 0.000 0.000 0.205 180 L C 2.424 179.459 176.870 0.276 0.000 1.079 180 L CA 0.962 55.983 54.840 0.301 0.000 0.752 180 L CB -0.348 41.888 42.059 0.294 0.000 0.906 180 L HN 0.282 nan 8.230 nan 0.000 0.436 181 L N -0.467 120.907 121.223 0.252 0.000 2.046 181 L HA -0.231 4.109 4.340 0.000 0.000 0.208 181 L C 2.147 179.184 176.870 0.278 0.000 1.077 181 L CA 1.627 56.648 54.840 0.302 0.000 0.747 181 L CB -0.613 41.594 42.059 0.247 0.000 0.896 181 L HN 0.378 nan 8.230 nan 0.000 0.432 182 N N -1.167 117.646 118.700 0.188 0.000 2.188 182 N HA -0.243 4.497 4.740 0.000 0.000 0.184 182 N C 1.893 177.467 175.510 0.107 0.000 1.018 182 N CA 0.984 54.107 53.050 0.123 0.000 0.858 182 N CB -0.104 38.433 38.487 0.083 0.000 0.989 182 N HN 0.253 nan 8.380 nan 0.000 0.426 183 Y N 1.789 122.126 120.300 0.061 0.000 2.145 183 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 183 Y C 2.230 178.106 175.900 -0.040 0.000 1.145 183 Y CA 1.091 59.202 58.100 0.018 0.000 1.148 183 Y CB -0.436 38.042 38.460 0.030 0.000 0.981 183 Y HN -0.005 nan 8.280 nan 0.000 0.507 184 L N 0.956 122.196 121.223 0.029 0.000 2.127 184 L HA -0.229 4.111 4.340 0.000 0.000 0.211 184 L C 2.482 179.240 176.870 -0.187 0.000 1.089 184 L CA 2.191 56.919 54.840 -0.187 0.000 0.757 184 L CB -1.006 40.891 42.059 -0.269 0.000 0.899 184 L HN 0.497 nan 8.230 nan 0.000 0.434 185 Q N -1.153 118.689 119.800 0.069 0.000 2.119 185 Q HA -0.176 4.164 4.340 0.000 0.000 0.201 185 Q C 1.718 177.567 176.000 -0.252 0.000 0.972 185 Q CA 1.889 57.744 55.803 0.087 0.000 0.847 185 Q CB -0.081 28.719 28.738 0.103 0.000 0.903 185 Q HN 0.678 nan 8.270 nan 0.000 0.433 186 T N -2.346 111.993 114.554 -0.358 0.000 3.129 186 T HA 0.060 4.410 4.350 0.000 0.000 0.251 186 T C 1.471 175.759 174.700 -0.685 0.000 1.117 186 T CA 0.607 62.406 62.100 -0.502 0.000 1.034 186 T CB 0.135 68.811 68.868 -0.320 0.000 0.968 186 T HN 0.273 nan 8.240 nan 0.000 0.526 187 S N 0.269 115.569 115.700 -0.666 0.000 2.503 187 S HA 0.070 4.540 4.470 0.000 0.000 0.215 187 S C 0.859 175.275 174.600 -0.307 0.000 1.003 187 S CA -0.028 57.867 58.200 -0.509 0.000 0.910 187 S CB -0.609 62.280 63.200 -0.520 0.000 0.790 187 S HN 0.619 nan 8.310 nan 0.000 0.514 188 H N 0.679 119.664 119.070 -0.142 0.000 3.141 188 H HA -0.125 4.431 4.556 0.000 0.000 0.260 188 H C 0.299 175.567 175.328 -0.100 0.000 1.132 188 H CA 1.047 57.044 56.048 -0.085 0.000 1.171 188 H CB -2.458 27.268 29.762 -0.061 0.000 1.274 188 H HN 0.461 nan 8.280 nan 0.000 0.329 189 L N 0.000 121.158 121.223 -0.108 0.000 2.949 189 L HA 0.000 4.340 4.340 0.000 0.000 0.249 189 L CA 0.000 54.766 54.840 -0.123 0.000 0.813 189 L CB 0.000 41.881 42.059 -0.296 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502