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 1ab9_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 0.000 176.114 176.117 -0.004 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 6.241 126.159 119.914 0.006 0.000 2.432 17 V HA 0.358 4.480 4.120 0.003 0.000 0.275 17 V C 0.631 176.730 176.094 0.007 0.000 1.043 17 V CA -0.164 62.146 62.300 0.017 0.000 0.925 17 V CB 1.113 32.953 31.823 0.029 0.000 0.985 17 V HN 0.954 nan 8.190 nan 0.000 0.466 18 N N 2.576 121.282 118.700 0.009 0.000 2.782 18 N HA -0.140 4.601 4.740 0.003 0.000 0.251 18 N C 0.429 175.939 175.510 0.001 0.000 1.101 18 N CA 1.194 54.248 53.050 0.007 0.000 0.764 18 N CB -1.046 37.446 38.487 0.008 0.000 1.122 18 N HN 0.937 nan 8.380 nan 0.000 0.561 19 G N -0.131 108.665 108.800 -0.007 0.000 2.543 19 G HA2 0.592 4.554 3.960 0.003 0.000 0.267 19 G HA3 0.592 4.554 3.960 0.003 0.000 0.267 19 G C -0.071 174.828 174.900 -0.002 0.000 1.406 19 G CA -0.000 45.092 45.100 -0.013 0.000 1.048 19 G HN 0.381 nan 8.290 nan 0.000 0.548 20 E N -1.459 118.743 120.200 0.002 0.000 2.429 20 E HA 0.402 4.754 4.350 0.003 0.000 0.276 20 E C -1.068 175.550 176.600 0.032 0.000 0.953 20 E CA -0.812 55.600 56.400 0.020 0.000 0.787 20 E CB 1.864 31.583 29.700 0.031 0.000 1.307 20 E HN 0.396 nan 8.360 nan 0.000 0.458 21 E N 0.695 120.927 120.200 0.054 0.000 2.384 21 E HA 0.307 4.659 4.350 0.003 0.000 0.266 21 E C -0.707 175.978 176.600 0.142 0.000 1.012 21 E CA -0.166 56.296 56.400 0.103 0.000 0.901 21 E CB 0.796 30.578 29.700 0.136 0.000 0.967 21 E HN 0.542 nan 8.360 nan 0.000 0.435 22 A N 3.529 126.478 122.820 0.215 0.000 2.271 22 A HA 0.304 4.626 4.320 0.003 0.000 0.288 22 A C -0.407 177.207 177.584 0.050 0.000 1.094 22 A CA -0.671 51.486 52.037 0.199 0.000 0.828 22 A CB 0.986 20.179 19.000 0.321 0.000 1.091 22 A HN 0.500 nan 8.150 nan 0.000 0.493 23 V N 2.846 122.689 119.914 -0.119 0.000 2.521 23 V HA 0.146 4.267 4.120 0.003 0.000 0.286 23 V C -2.008 173.818 176.094 -0.445 0.000 1.034 23 V CA -0.811 61.320 62.300 -0.282 0.000 1.045 23 V CB 0.642 32.304 31.823 -0.268 0.000 0.974 23 V HN 0.727 nan 8.190 nan 0.000 0.480 24 P HA 0.109 nan 4.420 nan 0.000 0.260 24 P C 0.934 177.993 177.300 -0.401 0.000 1.172 24 P CA 1.525 64.093 63.100 -0.887 0.000 0.760 24 P CB 0.336 31.443 31.700 -0.989 0.000 0.773 25 G N 2.898 111.559 108.800 -0.232 0.000 2.162 25 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 25 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 25 G C 1.089 175.799 174.900 -0.317 0.000 0.976 25 G CA 0.573 45.553 45.100 -0.199 0.000 0.655 25 G HN 0.600 nan 8.290 nan 0.000 0.533 26 S N -1.785 113.650 115.700 -0.443 0.000 2.561 26 S HA 0.176 4.648 4.470 0.003 0.000 0.225 26 S C 0.664 174.635 174.600 -1.048 0.000 0.977 26 S CA 0.598 58.366 58.200 -0.720 0.000 0.926 26 S CB -0.229 62.478 63.200 -0.822 0.000 0.769 26 S HN 0.638 nan 8.310 nan 0.000 0.533 27 W N 2.354 123.351 121.300 -0.506 0.000 2.148 27 W HA 0.421 5.083 4.660 0.003 0.000 0.288 27 W C -2.046 173.915 176.519 -0.930 0.000 0.920 27 W CA -2.190 54.613 57.345 -0.903 0.000 1.904 27 W CB 1.131 30.226 29.460 -0.608 0.000 2.083 27 W HN 0.075 nan 8.180 nan 0.000 0.398 28 P HA -0.214 nan 4.420 nan 0.000 0.221 28 P C 0.839 178.005 177.300 -0.223 0.000 1.145 28 P CA 1.744 64.609 63.100 -0.392 0.000 0.795 28 P CB 0.060 31.576 31.700 -0.308 0.000 0.775 29 W N -0.219 121.100 121.300 0.031 0.000 3.003 29 W HA 0.330 4.991 4.660 0.002 0.000 0.257 29 W C 0.779 177.343 176.519 0.075 0.000 1.308 29 W CA -0.476 56.884 57.345 0.026 0.000 1.529 29 W CB -1.531 27.947 29.460 0.030 0.000 1.115 29 W HN -0.143 nan 8.180 nan 0.000 0.659 30 Q N 3.079 122.885 119.800 0.010 0.000 2.262 30 Q HA 0.275 4.617 4.340 0.003 0.000 0.272 30 Q C -0.202 175.926 176.000 0.214 0.000 1.076 30 Q CA -0.051 55.822 55.803 0.117 0.000 0.905 30 Q CB 0.783 29.495 28.738 -0.043 0.000 1.182 30 Q HN 0.261 nan 8.270 nan 0.000 0.390 31 V N 1.066 121.130 119.914 0.249 0.000 3.019 31 V HA 0.831 4.953 4.120 0.003 0.000 0.317 31 V C -0.517 175.741 176.094 0.274 0.000 1.094 31 V CA -0.800 61.640 62.300 0.234 0.000 1.000 31 V CB 2.023 33.932 31.823 0.144 0.000 1.060 31 V HN 0.693 nan 8.190 nan 0.000 0.443 32 S N 2.315 118.091 115.700 0.126 0.000 2.454 32 S HA 0.724 5.196 4.470 0.003 0.000 0.306 32 S C -0.749 173.761 174.600 -0.150 0.000 1.100 32 S CA -0.734 57.475 58.200 0.015 0.000 1.087 32 S CB 0.609 63.635 63.200 -0.291 0.000 1.019 32 S HN 0.758 nan 8.310 nan 0.000 0.480 33 L N 4.777 125.771 121.223 -0.382 0.000 2.265 33 L HA 0.521 4.863 4.340 0.003 0.000 0.289 33 L C 0.004 176.435 176.870 -0.733 0.000 1.033 33 L CA -0.460 54.037 54.840 -0.571 0.000 0.814 33 L CB 1.321 42.890 42.059 -0.815 0.000 1.203 33 L HN 0.642 nan 8.230 nan 0.000 0.423 34 Q N 1.569 121.210 119.800 -0.263 0.000 2.377 34 Q HA 0.315 4.657 4.340 0.003 0.000 0.271 34 Q C -1.024 175.163 176.000 0.312 0.000 1.077 34 Q CA -1.019 54.793 55.803 0.014 0.000 0.820 34 Q CB 2.762 31.490 28.738 -0.016 0.000 1.347 34 Q HN 0.626 nan 8.270 nan 0.000 0.444 35 D N 0.082 120.747 120.400 0.442 0.000 2.447 35 D HA 0.015 4.656 4.640 0.003 0.000 0.265 35 D C 0.627 177.019 176.300 0.153 0.000 1.250 35 D CA -0.493 53.673 54.000 0.276 0.000 1.046 35 D CB 0.610 41.494 40.800 0.141 0.000 1.095 35 D HN 0.551 nan 8.370 nan 0.000 0.555 36 K N -1.620 118.832 120.400 0.086 0.000 2.280 36 K HA -0.168 4.153 4.320 0.003 0.000 0.202 36 K C 1.502 178.135 176.600 0.055 0.000 1.047 36 K CA 1.635 57.955 56.287 0.056 0.000 0.942 36 K CB -0.768 31.748 32.500 0.028 0.000 0.739 36 K HN 0.525 nan 8.250 nan 0.000 0.457 37 T N -3.197 111.400 114.554 0.072 0.000 3.113 37 T HA 0.195 4.547 4.350 0.003 0.000 0.256 37 T C 1.467 176.225 174.700 0.096 0.000 1.131 37 T CA 0.370 62.511 62.100 0.068 0.000 1.074 37 T CB -0.019 68.880 68.868 0.052 0.000 0.944 37 T HN 0.527 nan 8.240 nan 0.000 0.516 38 G N 0.770 109.642 108.800 0.119 0.000 2.157 38 G HA2 -0.198 3.764 3.960 0.003 0.000 0.239 38 G HA3 -0.198 3.764 3.960 0.003 0.000 0.239 38 G C -0.219 174.770 174.900 0.149 0.000 0.982 38 G CA -0.139 45.019 45.100 0.097 0.000 0.650 38 G HN 0.651 nan 8.290 nan 0.000 0.527 39 F N 2.732 122.719 119.950 0.061 0.000 2.445 39 F HA 0.617 5.146 4.527 0.003 0.000 0.359 39 F C 0.777 176.671 175.800 0.155 0.000 1.101 39 F CA -1.183 56.874 58.000 0.094 0.000 1.177 39 F CB 0.439 39.492 39.000 0.089 0.000 1.110 39 F HN 0.301 nan 8.300 nan 0.000 0.522 40 H N 7.006 125.721 119.070 -0.592 0.000 2.819 40 H HA 0.196 4.753 4.556 0.002 0.000 0.303 40 H C 0.060 174.982 175.328 -0.677 0.000 1.058 40 H CA 0.124 55.842 56.048 -0.549 0.000 1.471 40 H CB 0.305 29.757 29.762 -0.517 0.000 1.480 40 H HN 0.612 nan 8.280 nan 0.000 0.517 41 F N 1.323 120.785 119.950 -0.814 0.000 2.752 41 F HA 0.444 4.973 4.527 0.003 0.000 0.310 41 F C -0.367 175.180 175.800 -0.423 0.000 1.097 41 F CA -0.707 57.010 58.000 -0.471 0.000 1.238 41 F CB -0.004 38.957 39.000 -0.065 0.000 1.061 41 F HN 0.427 nan 8.300 nan 0.000 0.591 42 c N 0.339 118.307 118.600 -1.054 0.000 3.312 42 c HA 0.750 5.322 4.570 0.003 0.000 0.332 42 c C 0.551 174.353 174.090 -0.479 0.000 1.340 42 c CA -0.596 55.388 56.329 -0.576 0.000 1.265 42 c CB 1.183 43.444 42.510 -0.415 0.000 1.563 42 c HN 0.677 nan 8.230 nan 0.000 0.471 43 G N -0.190 108.546 108.800 -0.107 0.000 2.552 43 G HA2 0.842 4.804 3.960 0.003 0.000 0.318 43 G HA3 0.842 4.804 3.960 0.003 0.000 0.318 43 G C -0.369 174.530 174.900 -0.001 0.000 1.240 43 G CA 0.141 45.284 45.100 0.070 0.000 1.002 43 G HN 1.455 nan 8.290 nan 0.000 0.493 44 G N -1.776 107.066 108.800 0.071 0.000 2.576 44 G HA2 0.534 4.496 3.960 0.003 0.000 0.290 44 G HA3 0.534 4.496 3.960 0.003 0.000 0.290 44 G C -1.404 173.577 174.900 0.135 0.000 1.442 44 G CA -0.299 44.840 45.100 0.064 0.000 0.792 44 G HN 0.882 nan 8.290 nan 0.000 0.491 45 S N -0.469 115.316 115.700 0.140 0.000 2.557 45 S HA 0.547 5.019 4.470 0.003 0.000 0.291 45 S C -0.349 174.370 174.600 0.199 0.000 1.116 45 S CA -0.523 57.804 58.200 0.212 0.000 0.992 45 S CB 1.530 64.818 63.200 0.146 0.000 1.028 45 S HN 0.568 nan 8.310 nan 0.000 0.484 46 L N 3.652 125.034 121.223 0.266 0.000 2.367 46 L HA 0.357 4.699 4.340 0.003 0.000 0.275 46 L C 1.185 178.198 176.870 0.237 0.000 1.129 46 L CA -0.041 54.964 54.840 0.274 0.000 0.839 46 L CB 0.398 42.650 42.059 0.321 0.000 1.133 46 L HN 0.783 nan 8.230 nan 0.000 0.453 47 I N -0.437 120.269 120.570 0.226 0.000 4.070 47 I HA 0.323 4.495 4.170 0.003 0.000 0.328 47 I C 0.054 176.301 176.117 0.216 0.000 1.298 47 I CA -0.204 61.186 61.300 0.150 0.000 1.173 47 I CB 0.224 38.263 38.000 0.064 0.000 1.051 47 I HN 0.745 nan 8.210 nan 0.000 0.409 48 N N -0.413 118.486 118.700 0.333 0.000 3.356 48 N HA 0.085 4.827 4.740 0.003 0.000 0.246 48 N C -0.268 175.396 175.510 0.257 0.000 1.480 48 N CA -0.618 52.623 53.050 0.318 0.000 0.877 48 N CB 0.607 39.203 38.487 0.183 0.000 1.431 48 N HN -0.122 nan 8.380 nan 0.000 0.500 49 E N -0.764 119.348 120.200 -0.146 0.000 2.265 49 E HA 0.029 4.381 4.350 0.003 0.000 0.196 49 E C 0.243 176.818 176.600 -0.042 0.000 0.996 49 E CA 1.135 57.355 56.400 -0.300 0.000 0.832 49 E CB -0.180 29.210 29.700 -0.516 0.000 0.756 49 E HN 0.456 nan 8.360 nan 0.000 0.491 50 N N -1.256 117.474 118.700 0.050 0.000 2.184 50 N HA 0.065 4.806 4.740 0.003 0.000 0.206 50 N C -0.827 174.554 175.510 -0.215 0.000 1.151 50 N CA 0.133 53.136 53.050 -0.078 0.000 0.878 50 N CB 0.593 39.004 38.487 -0.127 0.000 1.014 50 N HN 0.068 nan 8.380 nan 0.000 0.512 51 W N 0.579 121.909 121.300 0.049 0.000 2.915 51 W HA 0.552 5.214 4.660 0.003 0.000 0.337 51 W C -0.665 175.901 176.519 0.078 0.000 1.102 51 W CA -0.588 56.789 57.345 0.054 0.000 1.224 51 W CB 1.382 30.854 29.460 0.019 0.000 1.416 51 W HN -0.431 nan 8.180 nan 0.000 0.503 52 V N 3.256 123.360 119.914 0.317 0.000 2.588 52 V HA 0.526 4.648 4.120 0.003 0.000 0.304 52 V C -0.636 175.576 176.094 0.195 0.000 1.042 52 V CA -1.117 61.312 62.300 0.215 0.000 0.877 52 V CB 1.777 33.685 31.823 0.143 0.000 0.996 52 V HN 0.300 nan 8.190 nan 0.000 0.425 53 V N 3.783 123.779 119.914 0.137 0.000 2.427 53 V HA 0.741 4.863 4.120 0.003 0.000 0.286 53 V C 0.257 176.382 176.094 0.052 0.000 1.034 53 V CA 0.146 62.498 62.300 0.087 0.000 0.893 53 V CB 1.722 33.571 31.823 0.043 0.000 0.982 53 V HN 1.035 nan 8.190 nan 0.000 0.452 54 T N 2.797 117.366 114.554 0.024 0.000 2.647 54 T HA 0.743 5.094 4.350 0.003 0.000 0.295 54 T C -0.896 173.770 174.700 -0.057 0.000 1.126 54 T CA 0.139 62.227 62.100 -0.021 0.000 1.040 54 T CB 1.715 70.559 68.868 -0.040 0.000 1.472 54 T HN 0.942 nan 8.240 nan 0.000 0.500 55 A N 0.560 123.306 122.820 -0.122 0.000 2.309 55 A HA 0.720 5.042 4.320 0.003 0.000 0.298 55 A C 1.428 178.857 177.584 -0.258 0.000 1.165 55 A CA 0.237 52.165 52.037 -0.182 0.000 0.821 55 A CB 0.348 19.174 19.000 -0.289 0.000 1.102 55 A HN 1.154 nan 8.150 nan 0.000 0.500 56 A N 1.343 123.978 122.820 -0.309 0.000 1.933 56 A HA -0.164 4.158 4.320 0.003 0.000 0.218 56 A C 1.788 179.107 177.584 -0.443 0.000 1.175 56 A CA 1.776 53.516 52.037 -0.494 0.000 0.628 56 A CB -1.000 17.396 19.000 -1.007 0.000 0.814 56 A HN 1.102 nan 8.150 nan 0.000 0.444 57 H N -1.772 117.131 119.070 -0.278 0.000 2.545 57 H HA -0.066 4.491 4.556 0.003 0.000 0.282 57 H C 1.664 177.013 175.328 0.035 0.000 1.020 57 H CA 1.253 57.287 56.048 -0.023 0.000 1.243 57 H CB -0.732 29.105 29.762 0.127 0.000 1.377 57 H HN 0.412 nan 8.280 nan 0.000 0.581 58 c N 1.147 119.550 118.600 -0.329 0.000 2.437 58 c HA 0.091 4.663 4.570 0.003 0.000 0.283 58 c C 1.966 176.115 174.090 0.099 0.000 1.424 58 c CA 0.968 57.259 56.329 -0.063 0.000 1.782 58 c CB -1.293 41.188 42.510 -0.049 0.000 1.833 58 c HN 0.924 nan 8.230 nan 0.000 0.532 59 G N 1.012 109.828 108.800 0.027 0.000 2.323 59 G HA2 -0.212 3.750 3.960 0.003 0.000 0.292 59 G HA3 -0.212 3.750 3.960 0.003 0.000 0.292 59 G C 0.029 174.951 174.900 0.037 0.000 1.040 59 G CA 0.312 45.426 45.100 0.023 0.000 0.942 59 G HN 0.429 nan 8.290 nan 0.000 0.506 60 V N 0.709 120.681 119.914 0.097 0.000 2.843 60 V HA 0.566 4.688 4.120 0.003 0.000 0.305 60 V C 1.208 177.337 176.094 0.058 0.000 1.065 60 V CA 0.785 63.173 62.300 0.147 0.000 1.116 60 V CB 1.163 33.069 31.823 0.139 0.000 0.968 60 V HN 0.978 nan 8.190 nan 0.000 0.487 61 T N -0.700 113.887 114.554 0.054 0.000 2.907 61 T HA 0.328 4.679 4.350 0.003 0.000 0.290 61 T C 0.894 175.605 174.700 0.018 0.000 1.066 61 T CA 0.088 62.195 62.100 0.012 0.000 1.012 61 T CB 1.568 70.430 68.868 -0.010 0.000 1.184 61 T HN 0.755 nan 8.240 nan 0.000 0.522 62 T N -1.341 113.208 114.554 -0.007 0.000 3.163 62 T HA 0.031 4.382 4.350 0.003 0.000 0.260 62 T C 1.567 176.268 174.700 0.001 0.000 1.156 62 T CA 0.681 62.775 62.100 -0.010 0.000 1.072 62 T CB -0.634 68.217 68.868 -0.030 0.000 0.937 62 T HN 0.475 nan 8.240 nan 0.000 0.528 63 S N 1.016 116.722 115.700 0.009 0.000 2.501 63 S HA 0.108 4.580 4.470 0.003 0.000 0.220 63 S C 0.525 175.149 174.600 0.041 0.000 0.997 63 S CA -0.204 58.005 58.200 0.014 0.000 0.919 63 S CB -0.013 63.189 63.200 0.003 0.000 0.778 63 S HN 0.578 nan 8.310 nan 0.000 0.523 64 D N 1.389 121.832 120.400 0.072 0.000 2.354 64 D HA 0.380 5.021 4.640 0.003 0.000 0.247 64 D C -0.258 176.091 176.300 0.082 0.000 1.138 64 D CA 0.032 54.113 54.000 0.135 0.000 0.958 64 D CB 1.354 42.314 40.800 0.266 0.000 1.144 64 D HN -0.072 nan 8.370 nan 0.000 0.458 65 V N 0.882 120.840 119.914 0.073 0.000 2.680 65 V HA 0.284 4.405 4.120 0.003 0.000 0.309 65 V C 0.114 176.201 176.094 -0.013 0.000 1.052 65 V CA -0.938 61.376 62.300 0.024 0.000 0.908 65 V CB 2.142 33.976 31.823 0.018 0.000 1.001 65 V HN 0.223 nan 8.190 nan 0.000 0.431 66 V N 4.580 124.487 119.914 -0.012 0.000 2.383 66 V HA 0.387 4.509 4.120 0.003 0.000 0.275 66 V C -0.138 175.952 176.094 -0.006 0.000 1.036 66 V CA -0.390 61.901 62.300 -0.016 0.000 0.889 66 V CB 1.643 33.473 31.823 0.012 0.000 0.985 66 V HN 0.627 nan 8.190 nan 0.000 0.459 67 V N 4.915 124.816 119.914 -0.021 0.000 2.357 67 V HA 0.778 4.900 4.120 0.003 0.000 0.284 67 V C 0.392 176.504 176.094 0.030 0.000 1.018 67 V CA -0.392 61.897 62.300 -0.017 0.000 0.841 67 V CB 1.361 33.136 31.823 -0.080 0.000 0.991 67 V HN 0.965 nan 8.190 nan 0.000 0.437 68 A N 3.299 126.153 122.820 0.057 0.000 2.337 68 A HA 0.819 5.141 4.320 0.003 0.000 0.331 68 A C 1.059 178.696 177.584 0.088 0.000 1.137 68 A CA 0.021 52.115 52.037 0.095 0.000 0.807 68 A CB 1.265 20.333 19.000 0.113 0.000 1.250 68 A HN 2.004 nan 8.150 nan 0.000 0.468 69 G N -0.030 108.831 108.800 0.101 0.000 2.148 69 G HA2 -0.213 3.749 3.960 0.003 0.000 0.254 69 G HA3 -0.213 3.749 3.960 0.003 0.000 0.254 69 G C 0.109 175.084 174.900 0.126 0.000 0.981 69 G CA 0.693 45.846 45.100 0.088 0.000 0.670 69 G HN 1.062 nan 8.290 nan 0.000 0.528 70 E N -1.088 119.218 120.200 0.176 0.000 2.266 70 E HA 0.686 5.038 4.350 0.003 0.000 0.277 70 E C 0.642 177.508 176.600 0.443 0.000 1.018 70 E CA -0.894 55.633 56.400 0.210 0.000 0.840 70 E CB 0.504 30.230 29.700 0.043 0.000 1.082 70 E HN 0.248 nan 8.360 nan 0.000 0.395 71 F N 2.529 122.626 119.950 0.246 0.000 2.347 71 F HA 0.284 4.812 4.527 0.002 0.000 0.266 71 F C -0.126 175.875 175.800 0.335 0.000 0.884 71 F CA -0.100 58.064 58.000 0.274 0.000 1.123 71 F CB 0.657 39.721 39.000 0.106 0.000 1.098 71 F HN 0.398 nan 8.300 nan 0.000 0.803 72 D N 1.381 121.741 120.400 -0.065 0.000 2.427 72 D HA 0.189 4.831 4.640 0.003 0.000 0.226 72 D C 0.375 176.617 176.300 -0.096 0.000 1.076 72 D CA -0.011 53.880 54.000 -0.181 0.000 0.849 72 D CB 1.504 42.272 40.800 -0.052 0.000 1.052 72 D HN 0.406 nan 8.370 nan 0.000 0.515 73 Q N 1.776 121.466 119.800 -0.182 0.000 2.437 73 Q HA 0.004 4.346 4.340 0.003 0.000 0.210 73 Q C 1.511 177.426 176.000 -0.142 0.000 0.972 73 Q CA 0.652 56.305 55.803 -0.250 0.000 0.903 73 Q CB 0.430 28.894 28.738 -0.456 0.000 0.967 73 Q HN 0.514 nan 8.270 nan 0.000 0.486 74 G N 0.292 109.035 108.800 -0.095 0.000 2.939 74 G HA2 -0.032 3.930 3.960 0.003 0.000 0.210 74 G HA3 -0.032 3.930 3.960 0.003 0.000 0.210 74 G C 0.398 175.282 174.900 -0.027 0.000 1.160 74 G CA -0.158 44.910 45.100 -0.053 0.000 0.770 74 G HN 0.162 nan 8.290 nan 0.000 0.543 75 S N 0.159 115.847 115.700 -0.019 0.000 2.562 75 S HA 0.390 4.861 4.470 0.003 0.000 0.275 75 S C 1.455 176.056 174.600 0.002 0.000 1.281 75 S CA 0.281 58.485 58.200 0.007 0.000 1.045 75 S CB 1.350 64.574 63.200 0.040 0.000 0.962 75 S HN 0.294 nan 8.310 nan 0.000 0.503 76 S N 1.910 117.615 115.700 0.008 0.000 2.539 76 S HA 0.087 4.558 4.470 0.003 0.000 0.221 76 S C 1.110 175.718 174.600 0.012 0.000 0.987 76 S CA 0.263 58.466 58.200 0.005 0.000 0.929 76 S CB -0.043 63.159 63.200 0.004 0.000 0.832 76 S HN 0.778 nan 8.310 nan 0.000 0.492 77 S N 0.487 116.200 115.700 0.021 0.000 2.540 77 S HA 0.279 4.750 4.470 0.003 0.000 0.218 77 S C 0.078 174.696 174.600 0.030 0.000 0.977 77 S CA -0.597 57.617 58.200 0.023 0.000 0.918 77 S CB -0.246 62.968 63.200 0.024 0.000 0.806 77 S HN 0.509 nan 8.310 nan 0.000 0.496 78 E N 1.619 121.841 120.200 0.037 0.000 2.331 78 E HA 0.243 4.595 4.350 0.003 0.000 0.272 78 E C -0.734 175.886 176.600 0.034 0.000 1.036 78 E CA -0.301 56.127 56.400 0.047 0.000 0.864 78 E CB 0.707 30.450 29.700 0.071 0.000 1.035 78 E HN 0.226 nan 8.360 nan 0.000 0.408 79 K N 3.561 123.981 120.400 0.033 0.000 2.187 79 K HA 0.168 4.490 4.320 0.003 0.000 0.242 79 K C 0.096 176.717 176.600 0.035 0.000 1.179 79 K CA -0.137 56.167 56.287 0.029 0.000 1.097 79 K CB -0.453 32.062 32.500 0.025 0.000 1.634 79 K HN 0.400 nan 8.250 nan 0.000 0.335 80 I N -1.867 118.722 120.570 0.031 0.000 2.970 80 I HA 0.229 4.401 4.170 0.003 0.000 0.310 80 I C -0.376 175.760 176.117 0.031 0.000 1.010 80 I CA -0.891 60.429 61.300 0.034 0.000 1.228 80 I CB 0.926 38.938 38.000 0.018 0.000 1.433 80 I HN 0.238 nan 8.210 nan 0.000 0.573 81 Q N 2.821 122.644 119.800 0.038 0.000 2.327 81 Q HA 0.408 4.750 4.340 0.003 0.000 0.270 81 Q C -1.327 174.690 176.000 0.028 0.000 1.022 81 Q CA -0.686 55.141 55.803 0.038 0.000 0.773 81 Q CB 2.292 31.066 28.738 0.060 0.000 1.251 81 Q HN 0.494 nan 8.270 nan 0.000 0.457 82 K N 3.482 123.892 120.400 0.017 0.000 2.268 82 K HA 0.383 4.705 4.320 0.003 0.000 0.276 82 K C -0.832 175.775 176.600 0.011 0.000 1.080 82 K CA -0.151 56.141 56.287 0.008 0.000 0.910 82 K CB 0.643 33.144 32.500 0.003 0.000 1.163 82 K HN 0.389 nan 8.250 nan 0.000 0.465 83 L N 3.319 124.549 121.223 0.012 0.000 2.317 83 L HA 0.421 4.762 4.340 0.003 0.000 0.281 83 L C 0.086 176.956 176.870 -0.000 0.000 1.024 83 L CA -0.934 53.911 54.840 0.008 0.000 0.810 83 L CB 1.357 43.426 42.059 0.017 0.000 1.240 83 L HN 0.346 nan 8.230 nan 0.000 0.427 84 K N 2.703 123.098 120.400 -0.008 0.000 2.154 84 K HA 0.543 4.865 4.320 0.003 0.000 0.264 84 K C -0.727 175.858 176.600 -0.025 0.000 1.008 84 K CA -0.440 55.840 56.287 -0.012 0.000 0.937 84 K CB 1.424 33.915 32.500 -0.015 0.000 1.002 84 K HN 0.419 nan 8.250 nan 0.000 0.469 85 I N 2.094 122.650 120.570 -0.023 0.000 2.336 85 I HA 0.099 4.271 4.170 0.003 0.000 0.292 85 I C 0.864 176.950 176.117 -0.052 0.000 0.991 85 I CA -0.120 61.158 61.300 -0.038 0.000 1.227 85 I CB 1.762 39.752 38.000 -0.016 0.000 1.366 85 I HN 0.791 nan 8.210 nan 0.000 0.466 86 A N 6.515 129.288 122.820 -0.078 0.000 1.878 86 A HA 0.172 4.493 4.320 0.003 0.000 0.213 86 A C 0.738 178.268 177.584 -0.089 0.000 1.192 86 A CA 1.032 53.021 52.037 -0.079 0.000 0.619 86 A CB 0.179 19.122 19.000 -0.094 0.000 0.837 86 A HN 0.690 nan 8.150 nan 0.000 0.446 87 K N -1.085 119.252 120.400 -0.105 0.000 2.527 87 K HA 0.586 4.907 4.320 0.003 0.000 0.260 87 K C -1.865 174.640 176.600 -0.158 0.000 0.937 87 K CA -0.624 55.552 56.287 -0.185 0.000 0.826 87 K CB 2.871 35.199 32.500 -0.286 0.000 1.359 87 K HN -0.049 nan 8.250 nan 0.000 0.434 88 V N 2.895 122.667 119.914 -0.237 0.000 2.384 88 V HA 0.406 4.528 4.120 0.003 0.000 0.287 88 V C -1.133 174.845 176.094 -0.193 0.000 1.020 88 V CA -0.608 61.633 62.300 -0.098 0.000 0.850 88 V CB 0.454 32.244 31.823 -0.055 0.000 0.987 88 V HN 0.571 nan 8.190 nan 0.000 0.436 89 F N 4.058 124.064 119.950 0.093 0.000 2.311 89 F HA 0.434 4.962 4.527 0.002 0.000 0.371 89 F C 0.491 176.332 175.800 0.068 0.000 1.083 89 F CA -0.533 57.531 58.000 0.106 0.000 1.113 89 F CB 1.131 40.243 39.000 0.187 0.000 1.349 89 F HN 0.336 nan 8.300 nan 0.000 0.470 90 K N 2.881 123.376 120.400 0.159 0.000 2.297 90 K HA 0.117 4.439 4.320 0.003 0.000 0.286 90 K C 0.305 176.982 176.600 0.129 0.000 1.053 90 K CA -0.598 55.743 56.287 0.089 0.000 0.940 90 K CB 0.489 33.015 32.500 0.044 0.000 1.019 90 K HN 0.408 nan 8.250 nan 0.000 0.475 91 N N 2.404 121.169 118.700 0.109 0.000 2.359 91 N HA -0.108 4.634 4.740 0.003 0.000 0.261 91 N C 0.775 176.376 175.510 0.152 0.000 1.267 91 N CA 0.542 53.666 53.050 0.123 0.000 0.864 91 N CB 0.889 39.440 38.487 0.107 0.000 1.063 91 N HN 0.732 nan 8.380 nan 0.000 0.474 92 S N 3.502 119.277 115.700 0.126 0.000 2.440 92 S HA -0.113 4.359 4.470 0.003 0.000 0.238 92 S C 1.149 175.815 174.600 0.110 0.000 1.010 92 S CA 0.996 59.265 58.200 0.114 0.000 0.972 92 S CB -0.035 63.217 63.200 0.087 0.000 0.774 92 S HN 0.650 nan 8.310 nan 0.000 0.501 93 K N -0.003 120.464 120.400 0.112 0.000 2.444 93 K HA 0.151 4.473 4.320 0.003 0.000 0.193 93 K C -0.079 176.594 176.600 0.123 0.000 1.024 93 K CA -0.322 56.020 56.287 0.091 0.000 1.077 93 K CB -0.041 32.501 32.500 0.070 0.000 0.833 93 K HN 0.519 nan 8.250 nan 0.000 0.517 94 Y N 2.527 122.851 120.300 0.042 0.000 2.632 94 Y HA -0.043 4.509 4.550 0.003 0.000 0.329 94 Y C -0.142 175.782 175.900 0.040 0.000 1.174 94 Y CA -0.460 57.667 58.100 0.046 0.000 1.469 94 Y CB 0.158 38.652 38.460 0.057 0.000 1.242 94 Y HN -0.059 nan 8.280 nan 0.000 0.540 95 N N 3.771 122.128 118.700 -0.572 0.000 2.518 95 N HA 0.066 4.808 4.740 0.003 0.000 0.254 95 N C 0.387 175.411 175.510 -0.811 0.000 0.979 95 N CA 0.319 53.060 53.050 -0.516 0.000 0.930 95 N CB 1.200 39.552 38.487 -0.225 0.000 1.152 95 N HN 0.774 nan 8.380 nan 0.000 0.505 96 S N 3.085 118.313 115.700 -0.787 0.000 2.447 96 S HA -0.106 4.366 4.470 0.003 0.000 0.233 96 S C 1.645 176.123 174.600 -0.203 0.000 1.006 96 S CA 0.592 58.503 58.200 -0.482 0.000 0.957 96 S CB -0.054 63.052 63.200 -0.157 0.000 0.773 96 S HN 0.449 nan 8.310 nan 0.000 0.507 97 L N 2.056 123.173 121.223 -0.176 0.000 2.179 97 L HA 0.092 4.434 4.340 0.003 0.000 0.208 97 L C 2.757 179.577 176.870 -0.084 0.000 1.096 97 L CA 1.734 56.515 54.840 -0.098 0.000 0.779 97 L CB -0.844 41.169 42.059 -0.077 0.000 0.922 97 L HN 0.663 nan 8.230 nan 0.000 0.443 98 T N -5.026 109.464 114.554 -0.106 0.000 3.010 98 T HA 0.216 4.568 4.350 0.003 0.000 0.257 98 T C 0.889 175.558 174.700 -0.052 0.000 1.020 98 T CA -0.243 61.817 62.100 -0.068 0.000 0.938 98 T CB 0.347 69.181 68.868 -0.057 0.000 1.049 98 T HN 0.013 nan 8.240 nan 0.000 0.522 99 I N 1.443 121.965 120.570 -0.080 0.000 5.908 99 I HA -0.208 3.964 4.170 0.003 0.000 0.126 99 I C 0.145 176.323 176.117 0.102 0.000 1.818 99 I CA 0.307 61.632 61.300 0.043 0.000 2.044 99 I CB -3.045 34.988 38.000 0.055 0.000 3.408 99 I HN 0.617 nan 8.210 nan 0.000 0.171 100 N N 2.473 121.183 118.700 0.017 0.000 2.524 100 N HA 0.161 4.903 4.740 0.003 0.000 0.283 100 N C 0.609 176.207 175.510 0.147 0.000 1.142 100 N CA -0.202 52.885 53.050 0.062 0.000 0.984 100 N CB 0.609 39.102 38.487 0.011 0.000 1.155 100 N HN 0.263 nan 8.380 nan 0.000 0.467 101 N N 1.750 120.540 118.700 0.150 0.000 2.756 101 N HA -0.191 4.551 4.740 0.003 0.000 0.248 101 N C -1.242 174.437 175.510 0.282 0.000 1.062 101 N CA 0.588 53.742 53.050 0.174 0.000 0.696 101 N CB -1.115 37.462 38.487 0.150 0.000 0.946 101 N HN 0.666 nan 8.380 nan 0.000 0.548 102 D N 1.265 121.819 120.400 0.258 0.000 2.600 102 D HA 0.355 4.996 4.640 0.003 0.000 0.226 102 D C 0.078 176.397 176.300 0.033 0.000 1.119 102 D CA 0.167 54.290 54.000 0.204 0.000 1.051 102 D CB -0.252 40.709 40.800 0.268 0.000 1.106 102 D HN 0.507 nan 8.370 nan 0.000 0.491 103 I N 0.691 121.248 120.570 -0.022 0.000 2.722 103 I HA 0.384 4.555 4.170 0.003 0.000 0.295 103 I C -1.254 174.836 176.117 -0.046 0.000 1.161 103 I CA -0.328 60.954 61.300 -0.030 0.000 1.032 103 I CB 2.209 40.216 38.000 0.011 0.000 1.244 103 I HN -0.082 nan 8.210 nan 0.000 0.421 104 T N 7.020 121.561 114.554 -0.023 0.000 2.933 104 T HA 0.538 4.890 4.350 0.003 0.000 0.305 104 T C -0.994 173.768 174.700 0.103 0.000 1.092 104 T CA -0.431 61.688 62.100 0.031 0.000 1.008 104 T CB 1.758 70.616 68.868 -0.017 0.000 1.102 104 T HN 0.349 nan 8.240 nan 0.000 0.469 105 L N 3.279 124.629 121.223 0.211 0.000 2.325 105 L HA 0.653 4.994 4.340 0.003 0.000 0.278 105 L C -0.887 176.231 176.870 0.413 0.000 1.023 105 L CA -0.910 54.123 54.840 0.321 0.000 0.811 105 L CB 1.287 43.554 42.059 0.346 0.000 1.249 105 L HN 0.390 nan 8.230 nan 0.000 0.431 106 L N 3.686 125.116 121.223 0.344 0.000 2.325 106 L HA 0.472 4.814 4.340 0.003 0.000 0.281 106 L C -0.338 176.541 176.870 0.015 0.000 1.004 106 L CA -0.573 54.381 54.840 0.191 0.000 0.823 106 L CB 1.747 43.863 42.059 0.095 0.000 1.236 106 L HN 0.487 nan 8.230 nan 0.000 0.415 107 K N 4.284 124.555 120.400 -0.215 0.000 2.227 107 K HA 0.524 4.846 4.320 0.003 0.000 0.280 107 K C -0.724 175.652 176.600 -0.374 0.000 1.041 107 K CA -0.526 55.301 56.287 -0.767 0.000 0.905 107 K CB 0.830 32.767 32.500 -0.938 0.000 1.068 107 K HN 0.525 nan 8.250 nan 0.000 0.470 108 L N 3.167 124.181 121.223 -0.350 0.000 2.397 108 L HA 0.086 4.428 4.340 0.003 0.000 0.271 108 L C 1.577 178.352 176.870 -0.158 0.000 1.148 108 L CA -0.281 54.452 54.840 -0.178 0.000 0.825 108 L CB 1.448 43.439 42.059 -0.113 0.000 1.117 108 L HN 0.804 nan 8.230 nan 0.000 0.456 109 S N 0.844 116.485 115.700 -0.097 0.000 2.371 109 S HA -0.056 4.416 4.470 0.003 0.000 0.224 109 S C 0.765 175.328 174.600 -0.062 0.000 1.029 109 S CA 1.166 59.322 58.200 -0.074 0.000 0.978 109 S CB 0.011 63.182 63.200 -0.049 0.000 0.833 109 S HN 0.829 nan 8.310 nan 0.000 0.466 110 T N 0.714 115.238 114.554 -0.052 0.000 2.812 110 T HA 0.806 5.157 4.350 0.003 0.000 0.282 110 T C -0.399 174.277 174.700 -0.040 0.000 0.990 110 T CA -0.525 61.552 62.100 -0.038 0.000 0.960 110 T CB 1.590 70.446 68.868 -0.020 0.000 0.948 110 T HN 0.344 nan 8.240 nan 0.000 0.438 111 A N 2.673 125.465 122.820 -0.046 0.000 2.498 111 A HA 0.637 4.959 4.320 0.003 0.000 0.239 111 A C 0.935 178.506 177.584 -0.021 0.000 1.068 111 A CA -0.345 51.660 52.037 -0.053 0.000 0.766 111 A CB -0.496 18.459 19.000 -0.076 0.000 1.003 111 A HN 1.414 nan 8.150 nan 0.000 0.497 112 A N 1.965 124.789 122.820 0.006 0.000 2.386 112 A HA 0.499 4.821 4.320 0.003 0.000 0.248 112 A C 0.725 178.349 177.584 0.066 0.000 1.082 112 A CA 0.401 52.494 52.037 0.094 0.000 0.789 112 A CB 0.155 19.303 19.000 0.246 0.000 1.025 112 A HN 1.333 nan 8.150 nan 0.000 0.490 113 S N 1.481 117.266 115.700 0.142 0.000 2.420 113 S HA 0.555 5.027 4.470 0.003 0.000 0.313 113 S C -0.591 174.201 174.600 0.320 0.000 1.079 113 S CA -0.590 57.691 58.200 0.136 0.000 1.104 113 S CB -0.541 62.714 63.200 0.091 0.000 0.969 113 S HN 0.366 nan 8.310 nan 0.000 0.471 114 F N 3.663 123.640 119.950 0.044 0.000 2.471 114 F HA 0.443 4.971 4.527 0.002 0.000 0.353 114 F C 1.370 177.192 175.800 0.036 0.000 1.113 114 F CA -0.625 57.405 58.000 0.050 0.000 1.262 114 F CB 0.839 39.875 39.000 0.059 0.000 1.146 114 F HN 0.727 nan 8.300 nan 0.000 0.578 115 S N 1.730 117.520 115.700 0.150 0.000 2.929 115 S HA 0.284 4.756 4.470 0.003 0.000 0.311 115 S C 0.335 174.938 174.600 0.005 0.000 1.213 115 S CA -0.794 57.449 58.200 0.073 0.000 0.908 115 S CB 1.433 64.667 63.200 0.057 0.000 1.287 115 S HN 0.490 nan 8.310 nan 0.000 0.594 116 Q N 0.591 120.384 119.800 -0.012 0.000 2.224 116 Q HA -0.018 4.324 4.340 0.003 0.000 0.203 116 Q C 1.532 177.481 176.000 -0.085 0.000 0.970 116 Q CA 1.795 57.570 55.803 -0.048 0.000 0.865 116 Q CB -0.399 28.310 28.738 -0.048 0.000 0.922 116 Q HN 0.911 nan 8.270 nan 0.000 0.445 117 T N -3.841 110.671 114.554 -0.070 0.000 3.054 117 T HA 0.276 4.627 4.350 0.003 0.000 0.255 117 T C 0.251 174.895 174.700 -0.093 0.000 1.035 117 T CA -0.301 61.746 62.100 -0.089 0.000 0.941 117 T CB 0.504 69.342 68.868 -0.050 0.000 1.026 117 T HN -0.133 nan 8.240 nan 0.000 0.533 118 V N 2.544 122.397 119.914 -0.102 0.000 2.447 118 V HA 0.745 4.867 4.120 0.003 0.000 0.292 118 V C -0.485 175.320 176.094 -0.480 0.000 1.021 118 V CA -0.455 61.756 62.300 -0.148 0.000 0.850 118 V CB 1.323 33.160 31.823 0.023 0.000 1.005 118 V HN 0.707 nan 8.190 nan 0.000 0.426 119 S N 3.416 118.732 115.700 -0.641 0.000 2.672 119 S HA 0.937 5.409 4.470 0.003 0.000 0.271 119 S C -0.594 173.717 174.600 -0.482 0.000 1.171 119 S CA -0.328 57.205 58.200 -1.112 0.000 0.817 119 S CB 1.856 64.778 63.200 -0.464 0.000 1.150 119 S HN 1.362 nan 8.310 nan 0.000 0.478 120 A N 0.264 122.954 122.820 -0.217 0.000 2.295 120 A HA 0.820 5.142 4.320 0.003 0.000 0.318 120 A C -0.109 177.533 177.584 0.097 0.000 1.134 120 A CA -0.757 51.363 52.037 0.138 0.000 0.827 120 A CB 1.108 20.272 19.000 0.273 0.000 1.136 120 A HN 1.427 nan 8.150 nan 0.000 0.493 121 V N 1.379 121.197 119.914 -0.159 0.000 2.743 121 V HA 0.384 4.506 4.120 0.003 0.000 0.301 121 V C 0.239 176.120 176.094 -0.356 0.000 1.057 121 V CA -0.606 61.250 62.300 -0.741 0.000 1.006 121 V CB 1.000 32.058 31.823 -1.276 0.000 1.024 121 V HN 1.039 nan 8.190 nan 0.000 0.473 122 C N 5.708 124.804 119.300 -0.340 0.000 2.534 122 C HA 0.495 4.957 4.460 0.003 0.000 0.385 122 C C 0.223 175.118 174.990 -0.158 0.000 1.264 122 C CA -0.713 58.203 59.018 -0.170 0.000 2.342 122 C CB 0.026 27.701 27.740 -0.109 0.000 2.564 122 C HN 0.751 nan 8.230 nan 0.000 0.603 123 L N 3.582 124.750 121.223 -0.091 0.000 2.331 123 L HA 0.529 4.871 4.340 0.003 0.000 0.275 123 L C -1.629 175.228 176.870 -0.021 0.000 1.022 123 L CA -1.090 53.707 54.840 -0.072 0.000 0.812 123 L CB 1.263 43.282 42.059 -0.066 0.000 1.257 123 L HN 0.592 nan 8.230 nan 0.000 0.435 124 P HA 0.337 nan 4.420 nan 0.000 0.280 124 P C -0.959 176.371 177.300 0.050 0.000 1.272 124 P CA -0.544 62.612 63.100 0.093 0.000 0.819 124 P CB 1.374 33.215 31.700 0.236 0.000 1.122 125 S N -0.376 115.350 115.700 0.043 0.000 2.601 125 S HA 0.340 4.812 4.470 0.003 0.000 0.271 125 S C 1.526 176.139 174.600 0.022 0.000 1.305 125 S CA -0.034 58.173 58.200 0.011 0.000 1.022 125 S CB 1.059 64.254 63.200 -0.008 0.000 0.940 125 S HN 0.610 nan 8.310 nan 0.000 0.525 126 A N 1.961 124.786 122.820 0.008 0.000 1.978 126 A HA -0.114 4.208 4.320 0.003 0.000 0.220 126 A C 2.035 179.625 177.584 0.010 0.000 1.170 126 A CA 1.940 53.984 52.037 0.012 0.000 0.636 126 A CB -0.790 18.210 19.000 0.000 0.000 0.810 126 A HN 0.850 nan 8.150 nan 0.000 0.448 127 S N -0.601 115.094 115.700 -0.008 0.000 2.575 127 S HA 0.098 4.569 4.470 0.003 0.000 0.215 127 S C -0.098 174.466 174.600 -0.060 0.000 0.966 127 S CA -0.298 57.886 58.200 -0.026 0.000 0.911 127 S CB -0.269 62.912 63.200 -0.032 0.000 0.780 127 S HN 0.382 nan 8.310 nan 0.000 0.514 128 D N 2.951 123.313 120.400 -0.064 0.000 2.472 128 D HA 0.259 4.901 4.640 0.003 0.000 0.237 128 D C -0.591 175.535 176.300 -0.290 0.000 1.141 128 D CA 0.644 54.521 54.000 -0.204 0.000 0.875 128 D CB 0.710 41.408 40.800 -0.170 0.000 1.192 128 D HN 0.376 nan 8.370 nan 0.000 0.450 129 D N 0.917 121.037 120.400 -0.466 0.000 2.344 129 D HA 0.292 4.934 4.640 0.003 0.000 0.239 129 D C -1.289 174.654 176.300 -0.594 0.000 1.064 129 D CA -0.529 53.260 54.000 -0.351 0.000 0.829 129 D CB 0.349 41.031 40.800 -0.196 0.000 1.129 129 D HN 0.062 nan 8.370 nan 0.000 0.506 130 F N 2.836 122.779 119.950 -0.010 0.000 2.434 130 F HA 0.507 5.036 4.527 0.003 0.000 0.367 130 F C 0.628 176.424 175.800 -0.007 0.000 1.093 130 F CA -1.015 56.979 58.000 -0.009 0.000 1.085 130 F CB 1.236 40.229 39.000 -0.012 0.000 1.322 130 F HN 0.371 nan 8.300 nan 0.000 0.452 131 A N 2.055 124.933 122.820 0.096 0.000 2.483 131 A HA 0.587 4.908 4.320 0.003 0.000 0.238 131 A C 0.551 178.177 177.584 0.069 0.000 1.070 131 A CA -0.066 52.007 52.037 0.060 0.000 0.770 131 A CB 0.020 19.035 19.000 0.026 0.000 1.008 131 A HN 0.871 nan 8.150 nan 0.000 0.497 132 A N 0.968 123.816 122.820 0.048 0.000 2.498 132 A HA 0.502 4.824 4.320 0.003 0.000 0.239 132 A C 1.625 179.229 177.584 0.033 0.000 1.068 132 A CA 0.810 52.870 52.037 0.038 0.000 0.766 132 A CB -0.486 18.530 19.000 0.026 0.000 1.003 132 A HN 2.749 nan 8.150 nan 0.000 0.497 133 G N 1.196 110.014 108.800 0.030 0.000 2.258 133 G HA2 -0.207 3.755 3.960 0.003 0.000 0.233 133 G HA3 -0.207 3.755 3.960 0.003 0.000 0.233 133 G C 0.541 175.461 174.900 0.032 0.000 1.006 133 G CA 0.356 45.471 45.100 0.026 0.000 0.620 133 G HN 1.232 nan 8.290 nan 0.000 0.511 134 T N 2.568 117.150 114.554 0.046 0.000 2.916 134 T HA 0.458 4.810 4.350 0.003 0.000 0.303 134 T C 0.441 175.167 174.700 0.043 0.000 1.025 134 T CA 1.031 63.166 62.100 0.057 0.000 1.142 134 T CB 1.168 70.094 68.868 0.097 0.000 0.947 134 T HN 0.247 nan 8.240 nan 0.000 0.544 135 T N 3.840 118.418 114.554 0.040 0.000 2.743 135 T HA 0.409 4.760 4.350 0.003 0.000 0.293 135 T C 0.230 174.947 174.700 0.029 0.000 0.945 135 T CA -0.564 61.554 62.100 0.029 0.000 1.030 135 T CB -0.036 68.850 68.868 0.031 0.000 0.912 135 T HN 0.693 nan 8.240 nan 0.000 0.483 136 C N 2.745 122.048 119.300 0.005 0.000 2.857 136 C HA 0.877 5.339 4.460 0.003 0.000 0.397 136 C C -0.064 174.906 174.990 -0.032 0.000 1.558 136 C CA -0.659 58.350 59.018 -0.015 0.000 1.694 136 C CB 1.518 29.224 27.740 -0.058 0.000 2.120 136 C HN 0.596 nan 8.230 nan 0.000 0.475 137 V N 0.363 120.231 119.914 -0.076 0.000 2.789 137 V HA 0.700 4.821 4.120 0.003 0.000 0.311 137 V C -0.284 175.665 176.094 -0.242 0.000 1.073 137 V CA -0.137 62.073 62.300 -0.150 0.000 0.921 137 V CB 1.886 33.597 31.823 -0.187 0.000 1.009 137 V HN 0.960 nan 8.190 nan 0.000 0.426 138 T N 2.507 116.909 114.554 -0.252 0.000 2.893 138 T HA 0.805 5.157 4.350 0.003 0.000 0.291 138 T C -0.442 174.051 174.700 -0.346 0.000 1.028 138 T CA -0.031 61.916 62.100 -0.256 0.000 0.995 138 T CB 1.615 70.392 68.868 -0.152 0.000 1.051 138 T HN 1.064 nan 8.240 nan 0.000 0.470 139 T N 0.301 114.632 114.554 -0.372 0.000 2.901 139 T HA 0.941 5.293 4.350 0.003 0.000 0.293 139 T C 0.013 174.524 174.700 -0.315 0.000 1.084 139 T CA -0.354 61.486 62.100 -0.433 0.000 1.008 139 T CB 1.655 70.103 68.868 -0.700 0.000 1.170 139 T HN 1.239 nan 8.240 nan 0.000 0.509 140 G N -0.683 107.880 108.800 -0.395 0.000 2.336 140 G HA2 0.333 4.295 3.960 0.003 0.000 0.300 140 G HA3 0.333 4.295 3.960 0.003 0.000 0.300 140 G C -1.333 173.332 174.900 -0.392 0.000 1.375 140 G CA -0.859 44.048 45.100 -0.321 0.000 0.885 140 G HN 0.698 nan 8.290 nan 0.000 0.599 141 W N 1.310 122.501 121.300 -0.181 0.000 3.015 141 W HA 0.410 5.071 4.660 0.002 0.000 0.429 141 W C 1.079 177.484 176.519 -0.190 0.000 0.976 141 W CA -0.140 57.026 57.345 -0.299 0.000 2.086 141 W CB 0.883 29.943 29.460 -0.666 0.000 1.125 141 W HN 0.830 nan 8.180 nan 0.000 0.721 142 G N 0.764 109.625 108.800 0.101 0.000 2.651 142 G HA2 0.332 4.294 3.960 0.003 0.000 0.260 142 G HA3 0.332 4.294 3.960 0.003 0.000 0.260 142 G C 0.055 175.004 174.900 0.081 0.000 1.216 142 G CA -0.717 44.453 45.100 0.117 0.000 0.913 142 G HN -0.011 nan 8.290 nan 0.000 0.535 143 L N 0.006 121.290 121.223 0.101 0.000 2.559 143 L HA 0.023 4.365 4.340 0.003 0.000 0.282 143 L C 2.014 178.926 176.870 0.071 0.000 1.232 143 L CA 0.482 55.382 54.840 0.099 0.000 0.885 143 L CB 0.482 42.627 42.059 0.144 0.000 1.131 143 L HN 0.810 nan 8.230 nan 0.000 0.498 144 T N -0.465 114.124 114.554 0.058 0.000 3.037 144 T HA 0.192 4.544 4.350 0.003 0.000 0.251 144 T C 0.663 175.395 174.700 0.053 0.000 1.079 144 T CA -0.104 62.020 62.100 0.040 0.000 1.067 144 T CB 0.250 69.132 68.868 0.024 0.000 0.948 144 T HN 0.613 nan 8.240 nan 0.000 0.496 145 R N -0.405 120.140 120.500 0.074 0.000 2.604 145 R HA 0.562 4.904 4.340 0.003 0.000 0.270 145 R C -1.868 174.513 176.300 0.135 0.000 1.052 145 R CA -0.913 55.238 56.100 0.085 0.000 0.902 145 R CB 1.430 31.758 30.300 0.047 0.000 1.233 145 R HN 0.197 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.315 120.300 0.025 0.000 2.660 146 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.029 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.027 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758