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 1o8s_1_A DATA FIRST_RESID 19 DATA SEQUENCE VGGTRSAFSN IQAEDYDSSY GPNLQIFSLP GGGSAIGYIE NGYSTTYKNI DATA SEQUENCE DFGDGATSVT ARVATQNATT IQVRLGSPSG TLLGTIYVGS TGSFDTYRDV DATA SEQUENCE SATISNTAGV KDIVLVFSGP VNVDWFVFSK SG 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 19 V HA 0.000 nan 4.120 nan 0.000 0.244 19 V C 0.000 176.092 176.094 -0.004 0.000 1.182 19 V CA 0.000 62.296 62.300 -0.006 0.000 1.235 19 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 20 G N 2.840 111.637 108.800 -0.005 0.000 2.246 20 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.273 20 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.273 20 G C 0.570 175.472 174.900 0.002 0.000 1.055 20 G CA 0.664 45.763 45.100 -0.002 0.000 0.851 20 G HN 1.764 nan 8.290 nan 0.000 0.500 21 G N -0.952 107.849 108.800 0.001 0.000 2.553 21 G HA2 0.570 4.530 3.960 -0.000 0.000 0.278 21 G HA3 0.570 4.530 3.960 -0.000 0.000 0.278 21 G C 0.587 175.492 174.900 0.008 0.000 1.349 21 G CA 0.332 45.435 45.100 0.004 0.000 1.037 21 G HN 0.736 nan 8.290 nan 0.000 0.508 22 T N 0.835 115.396 114.554 0.012 0.000 2.933 22 T HA 0.136 4.486 4.350 -0.000 0.000 0.306 22 T C 0.638 175.341 174.700 0.004 0.000 1.045 22 T CA 0.526 62.636 62.100 0.016 0.000 1.143 22 T CB 0.205 69.086 68.868 0.021 0.000 1.003 22 T HN 0.345 nan 8.240 nan 0.000 0.540 23 R N 1.987 122.487 120.500 0.000 0.000 2.308 23 R HA 0.364 4.704 4.340 -0.000 0.000 0.305 23 R C 0.528 176.794 176.300 -0.056 0.000 1.053 23 R CA -0.407 55.677 56.100 -0.027 0.000 0.957 23 R CB 0.894 31.180 30.300 -0.024 0.000 1.022 23 R HN 0.565 nan 8.270 nan 0.000 0.461 24 S N 1.580 117.244 115.700 -0.060 0.000 2.565 24 S HA 0.167 4.637 4.470 -0.000 0.000 0.276 24 S C 1.277 175.760 174.600 -0.195 0.000 1.326 24 S CA -0.226 57.937 58.200 -0.061 0.000 1.045 24 S CB 1.217 64.433 63.200 0.028 0.000 0.918 24 S HN 0.720 nan 8.310 nan 0.000 0.505 25 A N 4.264 126.833 122.820 -0.418 0.000 2.067 25 A HA 0.111 4.431 4.320 -0.000 0.000 0.219 25 A C 1.121 178.388 177.584 -0.528 0.000 1.158 25 A CA 1.023 52.615 52.037 -0.741 0.000 0.661 25 A CB -0.539 17.410 19.000 -1.751 0.000 0.801 25 A HN 0.840 nan 8.150 nan 0.000 0.452 26 F N -0.144 119.731 119.950 -0.125 0.000 2.727 26 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 26 F C 0.752 176.489 175.800 -0.105 0.000 1.097 26 F CA 0.128 58.087 58.000 -0.069 0.000 1.330 26 F CB 0.274 39.242 39.000 -0.053 0.000 1.084 26 F HN -0.068 nan 8.300 nan 0.000 0.578 27 S N -0.335 115.346 115.700 -0.033 0.000 2.568 27 S HA 0.319 4.789 4.470 -0.000 0.000 0.302 27 S C -0.367 174.089 174.600 -0.240 0.000 1.082 27 S CA -0.969 57.155 58.200 -0.127 0.000 1.009 27 S CB 1.066 64.204 63.200 -0.104 0.000 1.069 27 S HN -0.037 nan 8.310 nan 0.000 0.500 28 N N 1.546 120.035 118.700 -0.352 0.000 2.412 28 N HA 0.134 4.874 4.740 -0.000 0.000 0.254 28 N C -0.740 174.559 175.510 -0.351 0.000 1.232 28 N CA 0.507 53.281 53.050 -0.461 0.000 0.880 28 N CB -0.067 37.937 38.487 -0.805 0.000 1.076 28 N HN 0.464 nan 8.380 nan 0.000 0.458 29 I N 2.377 122.690 120.570 -0.429 0.000 2.330 29 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 29 I C 0.212 176.178 176.117 -0.251 0.000 1.001 29 I CA -0.858 60.169 61.300 -0.456 0.000 1.193 29 I CB 1.018 38.465 38.000 -0.922 0.000 1.345 29 I HN 0.092 nan 8.210 nan 0.000 0.461 30 Q N 4.432 124.210 119.800 -0.035 0.000 2.313 30 Q HA 0.172 4.512 4.340 -0.000 0.000 0.266 30 Q C 0.972 177.136 176.000 0.275 0.000 0.989 30 Q CA -0.053 55.832 55.803 0.137 0.000 0.890 30 Q CB 1.401 30.197 28.738 0.098 0.000 1.200 30 Q HN 0.848 nan 8.270 nan 0.000 0.396 31 A N 3.634 126.672 122.820 0.364 0.000 2.015 31 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 31 A C 1.550 179.499 177.584 0.607 0.000 1.163 31 A CA 1.373 53.740 52.037 0.550 0.000 0.646 31 A CB -0.136 19.117 19.000 0.422 0.000 0.806 31 A HN 0.754 nan 8.150 nan 0.000 0.448 32 E N 0.164 120.578 120.200 0.356 0.000 2.478 32 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 32 E C -0.001 176.641 176.600 0.071 0.000 1.046 32 E CA 1.095 57.644 56.400 0.248 0.000 0.870 32 E CB -0.390 29.358 29.700 0.079 0.000 0.818 32 E HN 0.419 nan 8.360 nan 0.000 0.527 33 D N 0.851 121.383 120.400 0.220 0.000 2.690 33 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 33 D C -0.469 175.922 176.300 0.151 0.000 1.218 33 D CA -0.471 53.597 54.000 0.114 0.000 0.829 33 D CB -0.750 40.146 40.800 0.160 0.000 1.009 33 D HN 0.216 nan 8.370 nan 0.000 0.482 34 Y N -1.562 118.762 120.300 0.041 0.000 2.326 34 Y HA 0.359 4.909 4.550 0.000 0.000 0.333 34 Y C 1.009 176.814 175.900 -0.158 0.000 1.240 34 Y CA -0.610 57.279 58.100 -0.352 0.000 1.365 34 Y CB 0.719 38.875 38.460 -0.505 0.000 1.289 34 Y HN -0.206 nan 8.280 nan 0.000 0.548 35 D N 0.667 121.064 120.400 -0.006 0.000 2.327 35 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 35 D C 0.015 176.363 176.300 0.079 0.000 0.989 35 D CA 1.049 55.062 54.000 0.022 0.000 0.873 35 D CB 0.371 41.188 40.800 0.028 0.000 0.955 35 D HN 0.605 nan 8.370 nan 0.000 0.515 36 S N -1.074 114.701 115.700 0.125 0.000 2.615 36 S HA 0.594 5.064 4.470 -0.000 0.000 0.269 36 S C -0.853 173.778 174.600 0.051 0.000 1.161 36 S CA -0.713 57.553 58.200 0.109 0.000 0.817 36 S CB 3.086 66.317 63.200 0.053 0.000 1.131 36 S HN -0.030 nan 8.310 nan 0.000 0.467 37 S N -0.235 115.460 115.700 -0.008 0.000 2.567 37 S HA 0.596 5.066 4.470 -0.000 0.000 0.270 37 S C -2.466 172.101 174.600 -0.054 0.000 1.152 37 S CA -0.668 57.454 58.200 -0.130 0.000 0.835 37 S CB 1.306 64.269 63.200 -0.395 0.000 1.115 37 S HN 1.282 nan 8.310 nan 0.000 0.459 38 Y N 1.608 121.817 120.300 -0.153 0.000 2.328 38 Y HA 0.654 5.204 4.550 -0.000 0.000 0.333 38 Y C 0.065 175.712 175.900 -0.421 0.000 0.958 38 Y CA 0.241 58.223 58.100 -0.196 0.000 1.167 38 Y CB 1.442 39.839 38.460 -0.106 0.000 1.151 38 Y HN 1.040 nan 8.280 nan 0.000 0.470 39 G N 6.838 114.805 108.800 -1.389 0.000 3.288 39 G HA2 0.135 4.095 3.960 -0.000 0.000 0.285 39 G HA3 0.135 4.095 3.960 -0.000 0.000 0.285 39 G C -2.753 171.490 174.900 -1.095 0.000 3.680 39 G CA -0.803 43.166 45.100 -1.886 0.000 0.508 39 G HN 0.439 nan 8.290 nan 0.000 0.300 40 P HA -0.070 nan 4.420 nan 0.000 0.219 40 P C 1.214 178.426 177.300 -0.146 0.000 1.146 40 P CA 1.250 64.139 63.100 -0.351 0.000 0.808 40 P CB 0.221 31.798 31.700 -0.205 0.000 0.779 41 N N -1.751 116.950 118.700 0.001 0.000 2.205 41 N HA 0.121 4.861 4.740 -0.000 0.000 0.201 41 N C 0.235 175.838 175.510 0.154 0.000 1.128 41 N CA -0.384 52.723 53.050 0.096 0.000 0.867 41 N CB 0.172 38.757 38.487 0.163 0.000 0.996 41 N HN 0.087 nan 8.380 nan 0.000 0.503 42 L N 1.809 123.116 121.223 0.140 0.000 2.490 42 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 42 L C -0.501 176.452 176.870 0.137 0.000 1.201 42 L CA 0.412 55.353 54.840 0.167 0.000 0.869 42 L CB 0.460 42.527 42.059 0.014 0.000 1.123 42 L HN 0.129 nan 8.230 nan 0.000 0.484 43 Q N 4.942 124.883 119.800 0.235 0.000 2.394 43 Q HA 0.510 4.850 4.340 -0.000 0.000 0.273 43 Q C -1.219 174.959 176.000 0.296 0.000 1.089 43 Q CA -0.856 55.097 55.803 0.250 0.000 0.812 43 Q CB 2.912 31.816 28.738 0.277 0.000 1.353 43 Q HN 0.600 nan 8.270 nan 0.000 0.438 44 I N 2.836 123.535 120.570 0.216 0.000 2.353 44 I HA 0.433 4.603 4.170 -0.000 0.000 0.293 44 I C -0.644 175.564 176.117 0.151 0.000 0.992 44 I CA -0.474 60.884 61.300 0.097 0.000 1.268 44 I CB 0.371 38.412 38.000 0.068 0.000 1.387 44 I HN 0.475 nan 8.210 nan 0.000 0.478 45 F N 2.980 122.989 119.950 0.099 0.000 2.645 45 F HA 0.608 5.135 4.527 -0.000 0.000 0.310 45 F C -0.238 175.601 175.800 0.064 0.000 1.102 45 F CA -1.218 56.831 58.000 0.081 0.000 0.952 45 F CB 1.085 40.149 39.000 0.107 0.000 1.326 45 F HN 0.336 nan 8.300 nan 0.000 0.456 46 S N 2.125 117.960 115.700 0.225 0.000 2.580 46 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 46 S C -0.664 174.056 174.600 0.200 0.000 1.329 46 S CA -0.537 57.739 58.200 0.126 0.000 1.036 46 S CB 0.325 63.585 63.200 0.100 0.000 0.919 46 S HN 0.696 nan 8.310 nan 0.000 0.515 47 L N 4.701 125.974 121.223 0.082 0.000 2.334 47 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 47 L C -1.410 175.500 176.870 0.067 0.000 1.036 47 L CA -2.268 52.621 54.840 0.082 0.000 0.807 47 L CB 1.350 43.371 42.059 -0.063 0.000 1.231 47 L HN 0.536 nan 8.230 nan 0.000 0.438 48 P HA -0.118 nan 4.420 nan 0.000 0.216 48 P C 1.224 178.549 177.300 0.042 0.000 1.150 48 P CA 0.918 64.057 63.100 0.064 0.000 0.837 48 P CB 0.239 31.984 31.700 0.075 0.000 0.786 49 G N -1.778 107.039 108.800 0.029 0.000 2.920 49 G HA2 0.404 4.364 3.960 -0.000 0.000 0.208 49 G HA3 0.404 4.364 3.960 -0.000 0.000 0.208 49 G C 0.515 175.422 174.900 0.013 0.000 1.159 49 G CA 0.381 45.494 45.100 0.021 0.000 0.784 49 G HN 0.604 nan 8.290 nan 0.000 0.535 50 G N -2.062 106.743 108.800 0.008 0.000 2.539 50 G HA2 0.493 4.453 3.960 -0.000 0.000 0.686 50 G HA3 0.493 4.453 3.960 -0.000 0.000 0.686 50 G C 0.474 175.368 174.900 -0.009 0.000 1.258 50 G CA -0.022 45.081 45.100 0.004 0.000 0.846 50 G HN 2.008 nan 8.290 nan 0.000 0.647 51 G N -0.428 108.368 108.800 -0.007 0.000 2.645 51 G HA2 0.395 4.355 3.960 -0.000 0.000 0.239 51 G HA3 0.395 4.355 3.960 -0.000 0.000 0.239 51 G C 0.204 175.078 174.900 -0.042 0.000 1.331 51 G CA 0.673 45.764 45.100 -0.016 0.000 0.890 51 G HN 2.301 nan 8.290 nan 0.000 0.572 52 S N -1.181 114.477 115.700 -0.071 0.000 2.618 52 S HA 0.948 5.418 4.470 -0.000 0.000 0.277 52 S C 0.152 174.617 174.600 -0.225 0.000 1.138 52 S CA 0.331 58.443 58.200 -0.147 0.000 0.844 52 S CB 1.866 65.003 63.200 -0.104 0.000 1.127 52 S HN 2.210 nan 8.310 nan 0.000 0.474 53 A N 1.047 123.590 122.820 -0.462 0.000 2.527 53 A HA 0.890 5.210 4.320 -0.000 0.000 0.293 53 A C -0.834 176.445 177.584 -0.508 0.000 1.117 53 A CA -0.934 50.845 52.037 -0.431 0.000 0.723 53 A CB 0.762 19.523 19.000 -0.398 0.000 1.313 53 A HN 0.933 nan 8.150 nan 0.000 0.411 54 I N -1.074 119.401 120.570 -0.159 0.000 2.428 54 I HA 0.899 5.069 4.170 -0.000 0.000 0.296 54 I C 0.260 176.415 176.117 0.064 0.000 0.985 54 I CA -0.266 61.021 61.300 -0.022 0.000 1.260 54 I CB 1.650 39.705 38.000 0.091 0.000 1.389 54 I HN 0.852 nan 8.210 nan 0.000 0.484 55 G N 2.649 111.593 108.800 0.241 0.000 2.650 55 G HA2 0.416 4.376 3.960 -0.000 0.000 0.310 55 G HA3 0.416 4.376 3.960 -0.000 0.000 0.310 55 G C -1.092 173.910 174.900 0.170 0.000 1.270 55 G CA -0.797 44.422 45.100 0.199 0.000 0.810 55 G HN 0.692 nan 8.290 nan 0.000 0.493 56 Y N -1.230 119.038 120.300 -0.054 0.000 3.491 56 Y HA -0.181 4.369 4.550 0.000 0.000 0.215 56 Y C 0.882 176.725 175.900 -0.094 0.000 1.219 56 Y CA 0.397 58.435 58.100 -0.103 0.000 1.485 56 Y CB -1.833 36.599 38.460 -0.046 0.000 1.450 56 Y HN 0.413 nan 8.280 nan 0.000 0.603 57 I N 0.956 121.432 120.570 -0.156 0.000 2.532 57 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 57 I C 0.460 176.270 176.117 -0.513 0.000 1.014 57 I CA -0.361 60.757 61.300 -0.304 0.000 1.340 57 I CB 1.053 38.807 38.000 -0.410 0.000 1.422 57 I HN 0.062 nan 8.210 nan 0.000 0.528 58 E N 3.783 123.386 120.200 -0.995 0.000 2.410 58 E HA 0.221 4.571 4.350 -0.000 0.000 0.269 58 E C -0.853 175.527 176.600 -0.367 0.000 0.937 58 E CA -0.998 54.998 56.400 -0.673 0.000 0.793 58 E CB 1.165 30.394 29.700 -0.785 0.000 1.314 58 E HN 0.471 nan 8.360 nan 0.000 0.447 59 N N 0.360 118.983 118.700 -0.128 0.000 2.357 59 N HA -0.105 4.635 4.740 -0.000 0.000 0.257 59 N C 0.791 176.378 175.510 0.127 0.000 1.250 59 N CA 1.851 54.915 53.050 0.023 0.000 0.862 59 N CB 0.264 38.764 38.487 0.022 0.000 1.066 59 N HN 0.731 nan 8.380 nan 0.000 0.468 60 G N 2.426 111.346 108.800 0.199 0.000 2.199 60 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 60 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 60 G C -0.166 175.024 174.900 0.484 0.000 0.982 60 G CA 0.059 45.315 45.100 0.260 0.000 0.632 60 G HN 0.616 nan 8.290 nan 0.000 0.529 61 Y N 1.833 122.321 120.300 0.314 0.000 2.426 61 Y HA 0.518 5.068 4.550 0.001 0.000 0.344 61 Y C 1.111 177.242 175.900 0.386 0.000 1.256 61 Y CA -0.691 57.630 58.100 0.368 0.000 1.451 61 Y CB 1.266 39.866 38.460 0.232 0.000 1.342 61 Y HN 0.696 nan 8.280 nan 0.000 0.600 62 S N -0.554 115.399 115.700 0.423 0.000 2.570 62 S HA 0.798 5.268 4.470 -0.000 0.000 0.270 62 S C -0.956 173.728 174.600 0.141 0.000 1.149 62 S CA -0.902 57.444 58.200 0.243 0.000 0.837 62 S CB 1.900 65.162 63.200 0.103 0.000 1.124 62 S HN 0.680 nan 8.310 nan 0.000 0.465 63 T N -0.733 113.887 114.554 0.110 0.000 2.893 63 T HA 0.761 5.111 4.350 -0.000 0.000 0.293 63 T C -0.760 173.893 174.700 -0.078 0.000 1.027 63 T CA -0.649 61.394 62.100 -0.095 0.000 0.988 63 T CB 1.601 70.409 68.868 -0.100 0.000 1.043 63 T HN 0.658 nan 8.240 nan 0.000 0.461 64 T N 2.533 116.954 114.554 -0.222 0.000 2.829 64 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 64 T C -1.500 173.024 174.700 -0.294 0.000 0.999 64 T CA -0.497 61.544 62.100 -0.098 0.000 0.983 64 T CB 0.549 69.417 68.868 -0.000 0.000 0.968 64 T HN 0.603 nan 8.240 nan 0.000 0.446 65 Y N 2.087 122.526 120.300 0.233 0.000 2.376 65 Y HA 0.388 4.938 4.550 0.000 0.000 0.326 65 Y C 0.661 176.672 175.900 0.184 0.000 0.970 65 Y CA -1.121 57.129 58.100 0.250 0.000 1.248 65 Y CB 1.040 39.720 38.460 0.366 0.000 1.117 65 Y HN 0.274 nan 8.280 nan 0.000 0.476 66 K N 2.739 123.267 120.400 0.213 0.000 2.237 66 K HA 0.142 4.462 4.320 -0.000 0.000 0.270 66 K C -0.046 176.644 176.600 0.150 0.000 1.015 66 K CA -0.366 56.013 56.287 0.153 0.000 0.949 66 K CB 0.437 32.995 32.500 0.097 0.000 0.976 66 K HN 0.731 nan 8.250 nan 0.000 0.472 67 N N 1.254 120.030 118.700 0.127 0.000 2.708 67 N HA -0.177 4.563 4.740 -0.000 0.000 0.255 67 N C -0.859 174.709 175.510 0.097 0.000 1.046 67 N CA 0.698 53.809 53.050 0.101 0.000 0.715 67 N CB -0.903 37.628 38.487 0.073 0.000 0.895 67 N HN 0.411 nan 8.380 nan 0.000 0.545 68 I N 0.423 121.069 120.570 0.126 0.000 2.342 68 I HA 0.142 4.312 4.170 -0.000 0.000 0.291 68 I C 0.794 176.926 176.117 0.025 0.000 1.010 68 I CA -0.417 60.906 61.300 0.039 0.000 1.308 68 I CB 1.241 39.267 38.000 0.043 0.000 1.400 68 I HN 0.022 nan 8.210 nan 0.000 0.488 69 D N 5.845 126.202 120.400 -0.072 0.000 2.380 69 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 69 D C 0.431 176.675 176.300 -0.093 0.000 1.154 69 D CA -0.246 53.758 54.000 0.008 0.000 0.859 69 D CB 0.398 41.219 40.800 0.036 0.000 1.045 69 D HN 0.246 nan 8.370 nan 0.000 0.495 70 F N 2.235 122.163 119.950 -0.038 0.000 2.797 70 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 70 F C 2.105 178.034 175.800 0.215 0.000 1.130 70 F CA 0.465 58.438 58.000 -0.045 0.000 1.387 70 F CB -0.165 38.743 39.000 -0.154 0.000 1.107 70 F HN 0.598 nan 8.300 nan 0.000 0.577 71 G N 1.577 110.564 108.800 0.312 0.000 2.634 71 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.309 71 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.309 71 G C 0.689 175.707 174.900 0.196 0.000 1.265 71 G CA 0.703 45.942 45.100 0.233 0.000 0.998 71 G HN 0.404 nan 8.290 nan 0.000 0.551 72 D N 1.623 122.119 120.400 0.159 0.000 2.325 72 D HA 0.479 5.119 4.640 -0.000 0.000 0.225 72 D C 0.962 177.350 176.300 0.148 0.000 1.096 72 D CA 1.237 55.306 54.000 0.116 0.000 0.844 72 D CB -0.131 40.706 40.800 0.062 0.000 0.925 72 D HN 2.100 nan 8.370 nan 0.000 0.513 73 G N -1.125 107.827 108.800 0.254 0.000 2.435 73 G HA2 0.474 4.434 3.960 -0.000 0.000 0.603 73 G HA3 0.474 4.434 3.960 -0.000 0.000 0.603 73 G C -1.510 173.618 174.900 0.380 0.000 1.496 73 G CA -0.499 44.748 45.100 0.246 0.000 0.896 73 G HN 0.589 nan 8.290 nan 0.000 0.657 74 A N 0.517 123.530 122.820 0.322 0.000 2.435 74 A HA 0.975 5.295 4.320 -0.000 0.000 0.304 74 A C 0.699 178.413 177.584 0.217 0.000 1.064 74 A CA 0.365 52.596 52.037 0.323 0.000 0.727 74 A CB 1.837 21.004 19.000 0.278 0.000 1.284 74 A HN 2.209 nan 8.150 nan 0.000 0.415 75 T N -2.395 112.289 114.554 0.216 0.000 3.111 75 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 75 T C 0.247 175.054 174.700 0.178 0.000 0.983 75 T CA 0.437 62.634 62.100 0.162 0.000 0.900 75 T CB -0.175 68.764 68.868 0.119 0.000 1.132 75 T HN 0.964 nan 8.240 nan 0.000 0.531 76 S N 0.065 115.907 115.700 0.236 0.000 2.564 76 S HA 0.760 5.229 4.470 -0.000 0.000 0.274 76 S C -1.690 173.060 174.600 0.250 0.000 1.124 76 S CA -0.527 57.795 58.200 0.203 0.000 0.869 76 S CB 2.165 65.455 63.200 0.151 0.000 1.105 76 S HN 0.383 nan 8.310 nan 0.000 0.472 77 V N 2.854 122.848 119.914 0.133 0.000 2.789 77 V HA 0.830 4.950 4.120 -0.000 0.000 0.311 77 V C -0.984 175.089 176.094 -0.035 0.000 1.073 77 V CA -0.046 62.212 62.300 -0.070 0.000 0.921 77 V CB 2.260 34.013 31.823 -0.116 0.000 1.009 77 V HN 0.989 nan 8.190 nan 0.000 0.426 78 T N 5.422 119.945 114.554 -0.051 0.000 2.848 78 T HA 0.824 5.174 4.350 -0.000 0.000 0.285 78 T C -0.583 174.155 174.700 0.063 0.000 0.995 78 T CA -0.065 62.059 62.100 0.040 0.000 0.970 78 T CB 1.514 70.459 68.868 0.127 0.000 0.976 78 T HN 1.142 nan 8.240 nan 0.000 0.441 79 A N 2.789 125.602 122.820 -0.012 0.000 2.365 79 A HA 0.802 5.122 4.320 -0.000 0.000 0.318 79 A C -0.350 177.062 177.584 -0.288 0.000 1.091 79 A CA -0.901 51.091 52.037 -0.076 0.000 0.763 79 A CB 1.204 20.180 19.000 -0.041 0.000 1.248 79 A HN 0.782 nan 8.150 nan 0.000 0.442 80 R N 1.530 121.650 120.500 -0.634 0.000 2.198 80 R HA 0.550 4.890 4.340 -0.000 0.000 0.339 80 R C -0.775 175.392 176.300 -0.223 0.000 1.020 80 R CA -0.133 55.564 56.100 -0.672 0.000 0.864 80 R CB 0.435 29.824 30.300 -1.517 0.000 1.105 80 R HN 0.853 nan 8.270 nan 0.000 0.463 81 V N 0.415 120.289 119.914 -0.067 0.000 3.130 81 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 81 V C -1.120 174.815 176.094 -0.265 0.000 1.158 81 V CA -0.998 61.274 62.300 -0.047 0.000 1.029 81 V CB 1.958 33.731 31.823 -0.083 0.000 1.057 81 V HN 0.786 nan 8.190 nan 0.000 0.436 82 A N 0.955 123.512 122.820 -0.437 0.000 2.422 82 A HA 0.957 5.277 4.320 -0.000 0.000 0.302 82 A C -0.457 176.905 177.584 -0.371 0.000 1.041 82 A CA -0.095 51.590 52.037 -0.587 0.000 0.708 82 A CB 1.944 20.270 19.000 -1.122 0.000 1.257 82 A HN 1.723 nan 8.150 nan 0.000 0.414 83 T N 0.099 114.357 114.554 -0.493 0.000 2.786 83 T HA 0.387 4.737 4.350 -0.000 0.000 0.316 83 T C -0.385 173.830 174.700 -0.808 0.000 1.503 83 T CA -0.206 61.457 62.100 -0.729 0.000 1.019 83 T CB 1.502 70.143 68.868 -0.379 0.000 1.415 83 T HN 0.610 nan 8.240 nan 0.000 0.496 84 Q N 0.645 119.846 119.800 -0.998 0.000 2.281 84 Q HA 0.337 4.677 4.340 -0.000 0.000 0.215 84 Q C -0.581 175.229 176.000 -0.317 0.000 0.867 84 Q CA 0.130 55.586 55.803 -0.578 0.000 0.940 84 Q CB 0.451 28.860 28.738 -0.549 0.000 1.111 84 Q HN 0.470 nan 8.270 nan 0.000 0.513 85 N N -0.371 118.165 118.700 -0.273 0.000 2.308 85 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 85 N C -1.546 173.869 175.510 -0.158 0.000 1.105 85 N CA -0.469 52.487 53.050 -0.157 0.000 0.840 85 N CB 1.578 40.010 38.487 -0.093 0.000 1.633 85 N HN 0.078 nan 8.380 nan 0.000 0.476 86 A N 0.947 123.688 122.820 -0.132 0.000 2.565 86 A HA 0.440 4.760 4.320 -0.000 0.000 0.237 86 A C 0.442 177.932 177.584 -0.156 0.000 1.053 86 A CA 0.768 52.694 52.037 -0.185 0.000 0.755 86 A CB 0.010 18.974 19.000 -0.059 0.000 0.980 86 A HN 0.550 nan 8.150 nan 0.000 0.506 87 T N -0.149 114.259 114.554 -0.244 0.000 2.731 87 T HA 0.739 5.089 4.350 -0.000 0.000 0.300 87 T C -0.535 174.076 174.700 -0.149 0.000 1.283 87 T CA 0.195 62.219 62.100 -0.126 0.000 1.005 87 T CB 1.422 70.250 68.868 -0.067 0.000 1.420 87 T HN 1.537 nan 8.240 nan 0.000 0.503 88 T N 0.082 114.614 114.554 -0.037 0.000 2.906 88 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 88 T C -0.984 173.719 174.700 0.005 0.000 1.061 88 T CA -0.755 61.338 62.100 -0.011 0.000 1.000 88 T CB 1.060 69.951 68.868 0.038 0.000 1.103 88 T HN 0.543 nan 8.240 nan 0.000 0.486 89 I N 2.058 122.612 120.570 -0.026 0.000 2.410 89 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 89 I C 0.121 176.163 176.117 -0.124 0.000 1.009 89 I CA -0.818 60.417 61.300 -0.108 0.000 1.111 89 I CB 1.922 39.863 38.000 -0.099 0.000 1.262 89 I HN 0.592 nan 8.210 nan 0.000 0.443 90 Q N 4.615 124.322 119.800 -0.154 0.000 2.288 90 Q HA 0.408 4.748 4.340 -0.000 0.000 0.254 90 Q C -0.795 175.127 176.000 -0.130 0.000 0.932 90 Q CA -0.465 55.275 55.803 -0.106 0.000 0.902 90 Q CB 2.403 31.092 28.738 -0.083 0.000 1.203 90 Q HN 0.422 nan 8.270 nan 0.000 0.415 91 V N 4.142 124.022 119.914 -0.057 0.000 2.347 91 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 91 V C -0.053 176.043 176.094 0.004 0.000 1.021 91 V CA -0.484 61.809 62.300 -0.011 0.000 0.847 91 V CB 0.903 32.779 31.823 0.088 0.000 0.990 91 V HN 0.675 nan 8.190 nan 0.000 0.444 92 R N 3.313 123.814 120.500 0.001 0.000 2.807 92 R HA 0.638 4.978 4.340 -0.000 0.000 0.276 92 R C -1.338 174.966 176.300 0.006 0.000 0.979 92 R CA -1.140 54.956 56.100 -0.006 0.000 0.928 92 R CB 2.474 32.764 30.300 -0.016 0.000 1.191 92 R HN 0.509 nan 8.270 nan 0.000 0.471 93 L N 1.452 122.665 121.223 -0.018 0.000 2.265 93 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 93 L C 0.956 177.824 176.870 -0.003 0.000 1.058 93 L CA 1.338 56.163 54.840 -0.026 0.000 0.809 93 L CB 0.920 42.941 42.059 -0.062 0.000 1.179 93 L HN 0.955 nan 8.230 nan 0.000 0.429 94 G N 3.220 112.032 108.800 0.021 0.000 2.990 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 94 G C 0.247 175.165 174.900 0.029 0.000 1.304 94 G CA 0.532 45.647 45.100 0.026 0.000 0.816 94 G HN 1.363 nan 8.290 nan 0.000 0.528 95 S N -0.304 115.407 115.700 0.018 0.000 2.607 95 S HA 0.742 5.212 4.470 -0.000 0.000 0.273 95 S C -2.330 172.274 174.600 0.006 0.000 1.148 95 S CA -0.182 58.026 58.200 0.014 0.000 0.833 95 S CB 2.124 65.328 63.200 0.006 0.000 1.130 95 S HN 0.030 nan 8.310 nan 0.000 0.470 96 P HA 0.001 nan 4.420 nan 0.000 0.222 96 P C 0.992 178.282 177.300 -0.016 0.000 1.147 96 P CA 1.283 64.378 63.100 -0.008 0.000 0.790 96 P CB -0.082 31.616 31.700 -0.004 0.000 0.780 97 S N -2.602 113.088 115.700 -0.016 0.000 2.554 97 S HA 0.344 4.814 4.470 -0.000 0.000 0.226 97 S C 1.104 175.695 174.600 -0.015 0.000 0.980 97 S CA -0.331 57.859 58.200 -0.018 0.000 0.939 97 S CB -0.567 62.620 63.200 -0.021 0.000 0.832 97 S HN 0.089 nan 8.310 nan 0.000 0.486 98 G N 1.175 109.968 108.800 -0.012 0.000 2.588 98 G HA2 0.413 4.373 3.960 -0.000 0.000 0.278 98 G HA3 0.413 4.373 3.960 -0.000 0.000 0.278 98 G C -0.277 174.613 174.900 -0.018 0.000 1.307 98 G CA -0.537 44.554 45.100 -0.013 0.000 1.016 98 G HN 0.284 nan 8.290 nan 0.000 0.503 99 T N 0.289 114.830 114.554 -0.022 0.000 2.905 99 T HA 0.054 4.404 4.350 -0.000 0.000 0.299 99 T C 0.300 174.984 174.700 -0.025 0.000 1.024 99 T CA 0.106 62.191 62.100 -0.026 0.000 1.151 99 T CB 0.637 69.484 68.868 -0.034 0.000 0.987 99 T HN 0.353 nan 8.240 nan 0.000 0.535 100 L N 5.531 126.742 121.223 -0.020 0.000 2.325 100 L HA 0.266 4.606 4.340 -0.000 0.000 0.284 100 L C 0.784 177.645 176.870 -0.015 0.000 1.089 100 L CA 0.182 55.012 54.840 -0.016 0.000 0.836 100 L CB -0.134 41.918 42.059 -0.012 0.000 1.184 100 L HN 0.688 nan 8.230 nan 0.000 0.444 101 L N 4.691 125.906 121.223 -0.012 0.000 2.162 101 L HA 0.376 4.716 4.340 -0.000 0.000 0.205 101 L C 1.127 178.010 176.870 0.021 0.000 1.086 101 L CA 0.608 55.443 54.840 -0.008 0.000 0.778 101 L CB -0.523 41.525 42.059 -0.018 0.000 0.928 101 L HN 0.819 nan 8.230 nan 0.000 0.446 102 G N -1.430 107.388 108.800 0.029 0.000 2.356 102 G HA2 0.407 4.367 3.960 -0.000 0.000 0.294 102 G HA3 0.407 4.367 3.960 -0.000 0.000 0.294 102 G C -1.464 173.452 174.900 0.027 0.000 1.423 102 G CA -0.465 44.657 45.100 0.038 0.000 0.806 102 G HN -0.251 nan 8.290 nan 0.000 0.527 103 T N 0.901 115.474 114.554 0.032 0.000 2.881 103 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 103 T C -0.092 174.636 174.700 0.046 0.000 0.990 103 T CA -0.239 61.877 62.100 0.026 0.000 0.976 103 T CB 1.129 70.017 68.868 0.033 0.000 0.970 103 T HN 0.490 nan 8.240 nan 0.000 0.438 104 I N 3.443 124.030 120.570 0.028 0.000 2.325 104 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 104 I C -0.418 175.736 176.117 0.062 0.000 1.019 104 I CA -0.852 60.471 61.300 0.038 0.000 1.302 104 I CB 0.521 38.515 38.000 -0.010 0.000 1.401 104 I HN 0.634 nan 8.210 nan 0.000 0.485 105 Y N 7.546 127.839 120.300 -0.012 0.000 2.383 105 Y HA 0.446 4.997 4.550 0.000 0.000 0.344 105 Y C -0.624 175.264 175.900 -0.020 0.000 0.986 105 Y CA -0.566 57.526 58.100 -0.014 0.000 1.175 105 Y CB 0.896 39.349 38.460 -0.012 0.000 1.152 105 Y HN 0.275 nan 8.280 nan 0.000 0.511 106 V N 7.866 127.376 119.914 -0.672 0.000 2.293 106 V HA 0.444 4.564 4.120 -0.000 0.000 0.275 106 V C 0.784 176.451 176.094 -0.711 0.000 1.021 106 V CA -0.426 61.577 62.300 -0.495 0.000 0.815 106 V CB 0.522 32.187 31.823 -0.263 0.000 1.025 106 V HN 1.039 nan 8.190 nan 0.000 0.448 107 G N 2.660 111.106 108.800 -0.590 0.000 2.651 107 G HA2 0.309 4.269 3.960 -0.000 0.000 0.260 107 G HA3 0.309 4.269 3.960 -0.000 0.000 0.260 107 G C 0.272 175.033 174.900 -0.231 0.000 1.216 107 G CA -0.220 44.684 45.100 -0.326 0.000 0.913 107 G HN 0.662 nan 8.290 nan 0.000 0.535 108 S N -1.499 114.096 115.700 -0.175 0.000 2.549 108 S HA 0.203 4.673 4.470 -0.000 0.000 0.286 108 S C 1.599 176.092 174.600 -0.180 0.000 1.314 108 S CA 0.368 58.448 58.200 -0.200 0.000 1.062 108 S CB 0.467 63.568 63.200 -0.166 0.000 0.865 108 S HN 0.919 nan 8.310 nan 0.000 0.498 109 T N 1.600 116.017 114.554 -0.229 0.000 3.145 109 T HA 0.421 4.771 4.350 -0.000 0.000 0.255 109 T C 1.429 176.018 174.700 -0.184 0.000 1.039 109 T CA 0.445 62.428 62.100 -0.195 0.000 0.928 109 T CB -0.235 68.494 68.868 -0.231 0.000 1.029 109 T HN 1.411 nan 8.240 nan 0.000 0.554 110 G N 0.476 109.158 108.800 -0.197 0.000 2.304 110 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.252 110 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.252 110 G C 0.176 174.962 174.900 -0.190 0.000 1.014 110 G CA 0.263 45.266 45.100 -0.162 0.000 0.619 110 G HN 1.381 nan 8.290 nan 0.000 0.525 111 S N -1.823 113.727 115.700 -0.251 0.000 2.542 111 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 111 S C 0.302 174.716 174.600 -0.310 0.000 1.148 111 S CA 0.080 58.146 58.200 -0.223 0.000 0.886 111 S CB 0.330 63.469 63.200 -0.101 0.000 1.109 111 S HN 0.526 nan 8.310 nan 0.000 0.458 112 F N 1.758 121.604 119.950 -0.173 0.000 2.494 112 F HA 0.067 4.594 4.527 0.000 0.000 0.298 112 F C 1.684 177.360 175.800 -0.208 0.000 1.106 112 F CA 0.911 58.780 58.000 -0.219 0.000 1.452 112 F CB 0.159 39.037 39.000 -0.202 0.000 1.085 112 F HN 0.570 nan 8.300 nan 0.000 0.569 113 D N -1.499 118.911 120.400 0.018 0.000 2.398 113 D HA 0.066 4.706 4.640 -0.000 0.000 0.210 113 D C 0.241 176.583 176.300 0.070 0.000 1.094 113 D CA 0.427 54.489 54.000 0.104 0.000 0.839 113 D CB 0.233 41.103 40.800 0.117 0.000 0.963 113 D HN 0.041 nan 8.370 nan 0.000 0.506 114 T N 1.152 115.640 114.554 -0.111 0.000 2.770 114 T HA 0.281 4.631 4.350 -0.000 0.000 0.297 114 T C -0.523 174.053 174.700 -0.208 0.000 0.997 114 T CA -0.390 61.669 62.100 -0.068 0.000 0.949 114 T CB 0.499 69.317 68.868 -0.084 0.000 0.941 114 T HN -0.118 nan 8.240 nan 0.000 0.457 115 Y N 2.950 123.228 120.300 -0.037 0.000 2.342 115 Y HA 0.643 5.193 4.550 -0.000 0.000 0.334 115 Y C 0.900 176.749 175.900 -0.084 0.000 1.067 115 Y CA -0.873 57.182 58.100 -0.073 0.000 1.128 115 Y CB 1.005 39.414 38.460 -0.085 0.000 1.200 115 Y HN 0.262 nan 8.280 nan 0.000 0.464 116 R N 1.149 121.641 120.500 -0.013 0.000 2.808 116 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 116 R C -1.722 174.532 176.300 -0.077 0.000 0.995 116 R CA -1.128 54.951 56.100 -0.034 0.000 0.917 116 R CB 1.761 32.032 30.300 -0.049 0.000 1.217 116 R HN 0.613 nan 8.270 nan 0.000 0.471 117 D N 0.883 121.248 120.400 -0.057 0.000 2.249 117 D HA 0.401 5.041 4.640 -0.000 0.000 0.246 117 D C -0.411 175.869 176.300 -0.033 0.000 1.114 117 D CA -0.214 53.744 54.000 -0.071 0.000 0.854 117 D CB 1.770 42.573 40.800 0.006 0.000 1.132 117 D HN -0.009 nan 8.370 nan 0.000 0.461 118 V N 1.637 121.527 119.914 -0.040 0.000 2.735 118 V HA 0.546 4.666 4.120 -0.000 0.000 0.310 118 V C -0.069 176.031 176.094 0.009 0.000 1.061 118 V CA -0.535 61.760 62.300 -0.008 0.000 0.913 118 V CB 2.236 34.044 31.823 -0.025 0.000 1.005 118 V HN 0.521 nan 8.190 nan 0.000 0.428 119 S N 1.764 117.485 115.700 0.035 0.000 2.638 119 S HA 0.979 5.449 4.470 -0.000 0.000 0.302 119 S C -0.476 174.157 174.600 0.054 0.000 1.096 119 S CA -0.362 57.864 58.200 0.043 0.000 0.953 119 S CB 2.078 65.311 63.200 0.055 0.000 1.107 119 S HN 1.234 nan 8.310 nan 0.000 0.503 120 A N 0.788 123.642 122.820 0.057 0.000 2.594 120 A HA 0.743 5.063 4.320 -0.000 0.000 0.295 120 A C -0.550 177.082 177.584 0.079 0.000 1.071 120 A CA -0.733 51.343 52.037 0.065 0.000 0.685 120 A CB 0.911 19.949 19.000 0.063 0.000 1.285 120 A HN 0.567 nan 8.150 nan 0.000 0.405 121 T N 1.744 116.343 114.554 0.074 0.000 2.907 121 T HA 0.512 4.862 4.350 -0.000 0.000 0.298 121 T C 0.332 175.086 174.700 0.090 0.000 1.017 121 T CA 0.555 62.704 62.100 0.082 0.000 1.118 121 T CB -0.187 68.718 68.868 0.061 0.000 0.948 121 T HN 0.803 nan 8.240 nan 0.000 0.531 122 I N -1.113 119.524 120.570 0.112 0.000 2.740 122 I HA 0.655 4.825 4.170 -0.000 0.000 0.303 122 I C 0.081 176.233 176.117 0.059 0.000 1.044 122 I CA -1.085 60.273 61.300 0.097 0.000 1.064 122 I CB 1.950 40.042 38.000 0.154 0.000 1.249 122 I HN 0.343 nan 8.210 nan 0.000 0.433 123 S N 2.739 118.453 115.700 0.023 0.000 2.563 123 S HA -0.021 4.449 4.470 -0.000 0.000 0.284 123 S C 0.213 174.802 174.600 -0.018 0.000 1.331 123 S CA -0.085 58.115 58.200 -0.000 0.000 1.047 123 S CB -0.109 63.078 63.200 -0.021 0.000 0.859 123 S HN 0.753 nan 8.310 nan 0.000 0.514 124 N N 2.039 120.733 118.700 -0.010 0.000 2.365 124 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 124 N C -0.848 174.608 175.510 -0.090 0.000 1.288 124 N CA 0.716 53.757 53.050 -0.014 0.000 0.869 124 N CB 0.202 38.694 38.487 0.008 0.000 1.071 124 N HN 0.432 nan 8.380 nan 0.000 0.480 125 T N 2.420 116.876 114.554 -0.163 0.000 2.812 125 T HA 0.775 5.125 4.350 -0.000 0.000 0.282 125 T C -0.692 173.834 174.700 -0.291 0.000 0.990 125 T CA -0.562 61.294 62.100 -0.406 0.000 0.960 125 T CB 1.343 69.700 68.868 -0.851 0.000 0.948 125 T HN 0.630 nan 8.240 nan 0.000 0.438 126 A N 1.975 124.683 122.820 -0.188 0.000 2.527 126 A HA 1.038 5.358 4.320 -0.000 0.000 0.293 126 A C 0.411 178.016 177.584 0.035 0.000 1.117 126 A CA -0.090 51.961 52.037 0.024 0.000 0.723 126 A CB 1.204 20.227 19.000 0.039 0.000 1.313 126 A HN 1.654 nan 8.150 nan 0.000 0.411 127 G N -1.333 107.541 108.800 0.124 0.000 2.741 127 G HA2 0.166 4.126 3.960 -0.000 0.000 0.222 127 G HA3 0.166 4.126 3.960 -0.000 0.000 0.222 127 G C -0.421 174.573 174.900 0.157 0.000 1.364 127 G CA -0.335 44.828 45.100 0.105 0.000 0.866 127 G HN 1.753 nan 8.290 nan 0.000 0.555 128 V N 2.301 122.282 119.914 0.112 0.000 2.385 128 V HA 0.594 4.714 4.120 -0.000 0.000 0.269 128 V C 0.195 176.354 176.094 0.109 0.000 1.043 128 V CA -0.111 62.264 62.300 0.125 0.000 0.906 128 V CB 1.228 33.100 31.823 0.082 0.000 0.995 128 V HN 0.684 nan 8.190 nan 0.000 0.467 129 K N 2.584 123.080 120.400 0.160 0.000 2.435 129 K HA 0.506 4.826 4.320 -0.000 0.000 0.251 129 K C -1.340 175.348 176.600 0.147 0.000 0.954 129 K CA -0.882 55.465 56.287 0.100 0.000 0.820 129 K CB 2.391 34.878 32.500 -0.022 0.000 1.292 129 K HN 0.485 nan 8.250 nan 0.000 0.436 130 D N 1.839 122.303 120.400 0.107 0.000 2.264 130 D HA 0.332 4.972 4.640 -0.000 0.000 0.250 130 D C 0.047 176.442 176.300 0.158 0.000 1.113 130 D CA -0.206 53.879 54.000 0.142 0.000 0.871 130 D CB 0.963 41.823 40.800 0.101 0.000 1.167 130 D HN 0.179 nan 8.370 nan 0.000 0.447 131 I N 2.086 122.813 120.570 0.262 0.000 2.474 131 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 131 I C -0.138 176.173 176.117 0.324 0.000 1.005 131 I CA -0.881 60.591 61.300 0.287 0.000 1.113 131 I CB 1.763 40.022 38.000 0.432 0.000 1.289 131 I HN 0.010 nan 8.210 nan 0.000 0.436 132 V N 6.520 126.549 119.914 0.192 0.000 2.540 132 V HA 0.473 4.593 4.120 -0.000 0.000 0.302 132 V C -0.023 176.086 176.094 0.025 0.000 1.035 132 V CA -0.703 61.677 62.300 0.132 0.000 0.873 132 V CB 2.324 34.181 31.823 0.056 0.000 0.992 132 V HN 0.419 nan 8.190 nan 0.000 0.428 133 L N 4.913 126.115 121.223 -0.035 0.000 2.275 133 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 133 L C -0.668 175.861 176.870 -0.569 0.000 1.046 133 L CA -0.649 53.976 54.840 -0.358 0.000 0.805 133 L CB 1.694 43.489 42.059 -0.439 0.000 1.193 133 L HN 0.370 nan 8.230 nan 0.000 0.426 134 V N 3.586 123.159 119.914 -0.568 0.000 2.409 134 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 134 V C -0.358 175.444 176.094 -0.487 0.000 1.020 134 V CA -0.484 61.572 62.300 -0.408 0.000 0.848 134 V CB 1.430 33.165 31.823 -0.147 0.000 0.990 134 V HN 0.351 nan 8.190 nan 0.000 0.430 135 F N 2.034 122.021 119.950 0.062 0.000 2.404 135 F HA 0.408 4.935 4.527 -0.000 0.000 0.339 135 F C 1.419 177.232 175.800 0.022 0.000 1.105 135 F CA -0.332 57.689 58.000 0.034 0.000 1.087 135 F CB 1.856 40.883 39.000 0.044 0.000 1.143 135 F HN 0.471 nan 8.300 nan 0.000 0.491 136 S N 0.429 116.223 115.700 0.156 0.000 2.535 136 S HA 0.491 4.961 4.470 -0.000 0.000 0.214 136 S C 0.657 175.292 174.600 0.059 0.000 0.980 136 S CA 0.225 58.475 58.200 0.084 0.000 0.907 136 S CB 0.274 63.503 63.200 0.048 0.000 0.790 136 S HN 0.961 nan 8.310 nan 0.000 0.510 137 G N 1.285 110.124 108.800 0.064 0.000 2.430 137 G HA2 0.463 4.423 3.960 -0.000 0.000 0.300 137 G HA3 0.463 4.423 3.960 -0.000 0.000 0.300 137 G C -3.610 171.282 174.900 -0.013 0.000 1.330 137 G CA -1.076 44.026 45.100 0.003 0.000 0.813 137 G HN -0.161 nan 8.290 nan 0.000 0.487 138 P HA 0.401 nan 4.420 nan 0.000 0.264 138 P C -0.515 176.841 177.300 0.092 0.000 1.193 138 P CA 0.096 63.192 63.100 -0.006 0.000 0.763 138 P CB 1.381 33.114 31.700 0.056 0.000 0.810 139 V N 3.886 123.826 119.914 0.043 0.000 3.098 139 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 139 V C -1.711 174.387 176.094 0.007 0.000 1.351 139 V CA -0.738 61.598 62.300 0.060 0.000 0.999 139 V CB 2.495 34.324 31.823 0.010 0.000 1.104 139 V HN 0.318 nan 8.190 nan 0.000 0.438 140 N N 3.040 121.789 118.700 0.081 0.000 2.399 140 N HA 0.734 5.474 4.740 -0.000 0.000 0.295 140 N C -1.064 174.540 175.510 0.157 0.000 1.048 140 N CA -0.268 52.865 53.050 0.140 0.000 0.886 140 N CB 2.102 40.776 38.487 0.312 0.000 1.185 140 N HN 0.510 nan 8.380 nan 0.000 0.487 141 V N 1.359 121.363 119.914 0.149 0.000 2.483 141 V HA 0.180 4.300 4.120 -0.000 0.000 0.297 141 V C 0.793 176.953 176.094 0.110 0.000 1.027 141 V CA -0.696 61.690 62.300 0.143 0.000 0.855 141 V CB 1.880 33.795 31.823 0.154 0.000 0.995 141 V HN 0.591 nan 8.190 nan 0.000 0.424 142 D N 3.964 124.371 120.400 0.011 0.000 2.214 142 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 142 D C 0.287 176.639 176.300 0.087 0.000 0.973 142 D CA 1.195 55.123 54.000 -0.119 0.000 0.880 142 D CB 0.543 41.090 40.800 -0.421 0.000 1.031 142 D HN 0.629 nan 8.370 nan 0.000 0.468 143 W N -0.489 120.868 121.300 0.096 0.000 3.005 143 W HA 0.461 5.121 4.660 -0.000 0.000 0.343 143 W C -1.595 175.027 176.519 0.171 0.000 1.243 143 W CA -1.131 56.261 57.345 0.078 0.000 1.186 143 W CB 0.089 29.520 29.460 -0.048 0.000 1.453 143 W HN -0.104 nan 8.180 nan 0.000 0.575 144 F N 0.055 120.218 119.950 0.354 0.000 2.662 144 F HA 0.879 5.406 4.527 -0.000 0.000 0.312 144 F C -1.852 173.965 175.800 0.028 0.000 1.113 144 F CA -1.615 56.474 58.000 0.147 0.000 0.951 144 F CB 1.189 40.108 39.000 -0.136 0.000 1.344 144 F HN 0.407 nan 8.300 nan 0.000 0.462 145 V N 1.511 121.338 119.914 -0.144 0.000 3.204 145 V HA 0.687 4.807 4.120 -0.000 0.000 0.298 145 V C -1.951 173.876 176.094 -0.445 0.000 1.328 145 V CA -1.023 61.096 62.300 -0.303 0.000 1.035 145 V CB 2.385 34.120 31.823 -0.148 0.000 1.095 145 V HN 0.770 nan 8.190 nan 0.000 0.442 146 F N 2.701 122.566 119.950 -0.142 0.000 2.575 146 F HA 0.913 5.439 4.527 -0.000 0.000 0.330 146 F C 0.470 176.215 175.800 -0.093 0.000 1.056 146 F CA -0.035 57.886 58.000 -0.131 0.000 0.964 146 F CB 2.325 41.157 39.000 -0.281 0.000 1.258 146 F HN 0.663 nan 8.300 nan 0.000 0.484 147 S N -0.301 115.550 115.700 0.251 0.000 2.596 147 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 147 S C -1.676 173.137 174.600 0.355 0.000 1.155 147 S CA -1.366 57.043 58.200 0.348 0.000 0.827 147 S CB 1.761 65.100 63.200 0.232 0.000 1.130 147 S HN 0.502 nan 8.310 nan 0.000 0.467 148 K N 1.861 122.472 120.400 0.351 0.000 2.276 148 K HA 0.398 4.718 4.320 -0.000 0.000 0.285 148 K C -0.378 176.319 176.600 0.161 0.000 1.062 148 K CA -0.336 56.092 56.287 0.236 0.000 0.918 148 K CB 1.075 33.681 32.500 0.177 0.000 1.055 148 K HN 0.658 nan 8.250 nan 0.000 0.477 149 S N 1.639 117.422 115.700 0.137 0.000 2.546 149 S HA 0.293 4.763 4.470 -0.000 0.000 0.290 149 S C 0.488 175.136 174.600 0.080 0.000 1.262 149 S CA -0.409 57.852 58.200 0.101 0.000 1.083 149 S CB 0.742 63.995 63.200 0.087 0.000 0.859 149 S HN 0.860 nan 8.310 nan 0.000 0.495 150 G N 0.000 108.841 108.800 0.068 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 nan 45.100 nan 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925