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 2uy7_1_B DATA FIRST_RESID 8 DATA SEQUENCE QGKVTFNNTV VDAPcSISQK SADQSIDFGQ LSKSFLEAGG VSKPMDLDIE DATA SEQUENCE LVNcDITAFK GGNGAKKGTV KLAFTGPIVN GHSDELDTNG GTGTAIVVQG DATA SEQUENCE AGKNVVFDGS EGDANTLKDG ENVLHYTAVV KKSSAVGAAV TEGAFSAVAN DATA SEQUENCE FNLTYQ 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.010 176.000 0.016 0.000 1.003 8 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 8 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 9 G N 0.473 109.284 108.800 0.018 0.000 4.236 9 G HA2 -0.154 3.806 3.960 0.000 0.000 0.222 9 G HA3 -0.154 3.806 3.960 0.000 0.000 0.222 9 G C 1.311 176.228 174.900 0.029 0.000 1.354 9 G CA 2.408 47.518 45.100 0.017 0.000 0.966 9 G HN 2.132 nan 8.290 nan 0.000 0.624 10 K N -0.874 119.542 120.400 0.026 0.000 2.412 10 K HA 0.748 5.068 4.320 0.000 0.000 0.202 10 K C 2.175 178.795 176.600 0.033 0.000 1.102 10 K CA 1.535 57.839 56.287 0.029 0.000 1.027 10 K CB 0.579 33.085 32.500 0.011 0.000 0.931 10 K HN 1.386 nan 8.250 nan 0.000 0.557 11 V N 1.407 121.340 119.914 0.033 0.000 3.660 11 V HA 0.179 4.299 4.120 0.000 0.000 0.276 11 V C 0.196 176.326 176.094 0.060 0.000 1.317 11 V CA 0.936 63.255 62.300 0.032 0.000 1.097 11 V CB 0.531 32.365 31.823 0.019 0.000 0.863 11 V HN 0.472 nan 8.190 nan 0.000 0.438 12 T N 1.366 115.965 114.554 0.076 0.000 2.882 12 T HA 0.442 4.792 4.350 0.000 0.000 0.287 12 T C -1.154 173.659 174.700 0.188 0.000 0.992 12 T CA 0.009 62.168 62.100 0.098 0.000 1.076 12 T CB 1.242 70.143 68.868 0.055 0.000 0.961 12 T HN 0.222 nan 8.240 nan 0.000 0.490 13 F N 4.757 124.705 119.950 -0.003 0.000 2.539 13 F HA 0.588 5.115 4.527 0.000 0.000 0.318 13 F C -0.269 175.530 175.800 -0.002 0.000 1.135 13 F CA -0.849 57.149 58.000 -0.002 0.000 0.915 13 F CB 1.053 40.052 39.000 -0.002 0.000 1.176 13 F HN 0.841 nan 8.300 nan 0.000 0.440 14 N N 3.050 121.324 118.700 -0.712 0.000 3.373 14 N HA 0.107 4.847 4.740 0.000 0.000 0.275 14 N C -0.815 174.395 175.510 -0.500 0.000 1.489 14 N CA -0.935 51.746 53.050 -0.615 0.000 0.872 14 N CB 0.494 38.825 38.487 -0.260 0.000 1.555 14 N HN 0.309 nan 8.380 nan 0.000 0.500 15 N N -0.032 118.481 118.700 -0.312 0.000 2.289 15 N HA -0.057 4.683 4.740 0.000 0.000 0.184 15 N C -0.095 175.346 175.510 -0.116 0.000 1.016 15 N CA 1.213 54.149 53.050 -0.190 0.000 0.872 15 N CB -0.424 37.988 38.487 -0.125 0.000 0.973 15 N HN 0.501 nan 8.380 nan 0.000 0.433 16 T N 2.476 116.969 114.554 -0.102 0.000 2.761 16 T HA 0.139 4.489 4.350 0.000 0.000 0.287 16 T C 0.519 175.199 174.700 -0.034 0.000 0.931 16 T CA -0.166 61.900 62.100 -0.056 0.000 1.164 16 T CB 0.831 69.672 68.868 -0.045 0.000 0.876 16 T HN -0.185 nan 8.240 nan 0.000 0.534 17 V N 4.867 124.771 119.914 -0.016 0.000 2.637 17 V HA 0.251 4.371 4.120 0.000 0.000 0.296 17 V C 0.489 176.587 176.094 0.007 0.000 1.046 17 V CA -0.454 61.848 62.300 0.004 0.000 1.066 17 V CB 1.270 33.099 31.823 0.010 0.000 0.968 17 V HN 0.694 nan 8.190 nan 0.000 0.483 18 V N 5.272 125.195 119.914 0.015 0.000 2.376 18 V HA 0.486 4.606 4.120 0.000 0.000 0.287 18 V C -0.198 175.901 176.094 0.009 0.000 1.015 18 V CA -0.807 61.498 62.300 0.009 0.000 0.834 18 V CB 1.461 33.288 31.823 0.008 0.000 1.001 18 V HN 0.984 nan 8.190 nan 0.000 0.428 19 D N 5.932 126.338 120.400 0.010 0.000 2.399 19 D HA 0.458 5.098 4.640 0.000 0.000 0.241 19 D C 0.116 176.410 176.300 -0.011 0.000 1.133 19 D CA 0.112 54.121 54.000 0.014 0.000 0.890 19 D CB 2.082 42.902 40.800 0.033 0.000 1.201 19 D HN 0.859 nan 8.370 nan 0.000 0.432 20 A N 2.359 125.173 122.820 -0.010 0.000 2.311 20 A HA 0.674 4.994 4.320 0.000 0.000 0.334 20 A C -2.443 175.090 177.584 -0.085 0.000 1.139 20 A CA -1.349 50.657 52.037 -0.052 0.000 0.830 20 A CB 0.496 19.481 19.000 -0.025 0.000 1.234 20 A HN 0.523 nan 8.150 nan 0.000 0.483 21 P HA 0.388 nan 4.420 nan 0.000 0.274 21 P C -0.594 176.717 177.300 0.019 0.000 1.246 21 P CA -0.509 62.381 63.100 -0.349 0.000 0.795 21 P CB 0.345 31.716 31.700 -0.548 0.000 1.006 22 c N 0.113 118.861 118.600 0.247 0.000 2.595 22 c HA 0.492 5.062 4.570 0.000 0.000 0.384 22 c C 0.974 175.138 174.090 0.124 0.000 1.289 22 c CA 0.163 56.605 56.329 0.188 0.000 2.372 22 c CB 0.144 42.778 42.510 0.206 0.000 2.593 22 c HN 0.548 nan 8.230 nan 0.000 0.639 23 S N 1.126 116.872 115.700 0.076 0.000 2.532 23 S HA 0.758 5.228 4.470 0.000 0.000 0.299 23 S C -0.650 173.979 174.600 0.048 0.000 1.105 23 S CA -0.683 57.552 58.200 0.059 0.000 1.018 23 S CB 0.464 63.684 63.200 0.034 0.000 1.021 23 S HN 0.636 nan 8.310 nan 0.000 0.483 24 I N 2.204 122.808 120.570 0.057 0.000 2.707 24 I HA 0.937 5.108 4.170 0.000 0.000 0.309 24 I C -0.433 175.688 176.117 0.007 0.000 1.001 24 I CA -0.604 60.712 61.300 0.026 0.000 1.129 24 I CB 2.123 40.145 38.000 0.037 0.000 1.308 24 I HN 0.687 nan 8.210 nan 0.000 0.466 25 S N 2.544 118.235 115.700 -0.015 0.000 2.567 25 S HA 0.565 5.035 4.470 0.000 0.000 0.270 25 S C -1.129 173.456 174.600 -0.025 0.000 1.152 25 S CA -0.921 57.270 58.200 -0.014 0.000 0.835 25 S CB 1.963 65.159 63.200 -0.008 0.000 1.115 25 S HN 0.851 nan 8.310 nan 0.000 0.459 26 Q N -0.140 119.647 119.800 -0.022 0.000 2.633 26 Q HA 0.660 5.000 4.340 0.000 0.000 0.292 26 Q C 1.097 177.085 176.000 -0.020 0.000 1.089 26 Q CA -0.727 55.061 55.803 -0.024 0.000 0.811 26 Q CB 1.014 29.734 28.738 -0.030 0.000 1.472 26 Q HN 0.808 nan 8.270 nan 0.000 0.464 27 K N 0.086 120.474 120.400 -0.020 0.000 2.209 27 K HA -0.042 4.278 4.320 0.000 0.000 0.204 27 K C 1.088 177.675 176.600 -0.022 0.000 1.048 27 K CA 1.783 58.058 56.287 -0.019 0.000 0.940 27 K CB -0.568 31.921 32.500 -0.020 0.000 0.729 27 K HN 0.572 nan 8.250 nan 0.000 0.451 28 S N -1.872 113.812 115.700 -0.027 0.000 2.617 28 S HA 0.656 5.126 4.470 0.000 0.000 0.283 28 S C 1.339 175.927 174.600 -0.021 0.000 1.189 28 S CA -0.254 57.930 58.200 -0.027 0.000 1.036 28 S CB 1.927 65.104 63.200 -0.038 0.000 1.014 28 S HN 0.537 nan 8.310 nan 0.000 0.522 29 A N 1.396 124.205 122.820 -0.018 0.000 1.969 29 A HA -0.014 4.306 4.320 0.000 0.000 0.218 29 A C 1.416 178.995 177.584 -0.010 0.000 1.169 29 A CA 1.379 53.409 52.037 -0.012 0.000 0.635 29 A CB -0.832 18.161 19.000 -0.011 0.000 0.810 29 A HN 0.946 nan 8.150 nan 0.000 0.445 30 D N -1.120 119.272 120.400 -0.013 0.000 2.336 30 D HA 0.096 4.736 4.640 0.000 0.000 0.228 30 D C 0.114 176.410 176.300 -0.008 0.000 1.120 30 D CA -0.074 53.921 54.000 -0.009 0.000 0.839 30 D CB -0.870 39.923 40.800 -0.012 0.000 0.932 30 D HN 0.461 nan 8.370 nan 0.000 0.509 31 Q N -0.224 119.570 119.800 -0.011 0.000 2.439 31 Q HA -0.202 4.138 4.340 0.000 0.000 0.325 31 Q C -0.636 175.356 176.000 -0.015 0.000 1.372 31 Q CA 0.888 56.684 55.803 -0.012 0.000 0.909 31 Q CB -1.841 26.898 28.738 0.002 0.000 1.167 31 Q HN 0.630 nan 8.270 nan 0.000 0.418 32 S N -0.509 115.171 115.700 -0.033 0.000 2.667 32 S HA 0.911 5.381 4.470 0.000 0.000 0.292 32 S C -0.329 174.214 174.600 -0.094 0.000 1.126 32 S CA -0.922 57.248 58.200 -0.049 0.000 0.881 32 S CB 2.349 65.521 63.200 -0.046 0.000 1.132 32 S HN 0.504 nan 8.310 nan 0.000 0.492 33 I N -0.780 119.695 120.570 -0.158 0.000 2.533 33 I HA 0.636 4.806 4.170 0.000 0.000 0.290 33 I C -1.554 174.326 176.117 -0.394 0.000 1.056 33 I CA -0.665 60.471 61.300 -0.274 0.000 1.057 33 I CB 1.917 39.704 38.000 -0.355 0.000 1.240 33 I HN 0.518 nan 8.210 nan 0.000 0.423 34 D N 4.607 124.818 120.400 -0.314 0.000 2.280 34 D HA 0.352 4.992 4.640 0.000 0.000 0.243 34 D C 0.025 176.162 176.300 -0.270 0.000 1.129 34 D CA -0.243 53.613 54.000 -0.240 0.000 0.848 34 D CB 0.940 41.666 40.800 -0.123 0.000 1.107 34 D HN 0.513 nan 8.370 nan 0.000 0.471 35 F N 2.183 122.122 119.950 -0.017 0.000 2.743 35 F HA 0.254 4.781 4.527 0.000 0.000 0.297 35 F C 1.864 177.686 175.800 0.037 0.000 1.131 35 F CA 0.626 58.654 58.000 0.046 0.000 1.426 35 F CB -0.026 39.065 39.000 0.151 0.000 1.116 35 F HN 0.613 nan 8.300 nan 0.000 0.583 36 G N 0.530 109.412 108.800 0.136 0.000 2.855 36 G HA2 -0.204 3.756 3.960 0.000 0.000 0.352 36 G HA3 -0.204 3.756 3.960 0.000 0.000 0.352 36 G C -0.719 174.249 174.900 0.113 0.000 1.415 36 G CA -1.068 44.083 45.100 0.085 0.000 0.871 36 G HN 0.025 nan 8.290 nan 0.000 0.543 37 Q N -0.588 119.259 119.800 0.078 0.000 2.337 37 Q HA 0.515 4.855 4.340 0.000 0.000 0.270 37 Q C 0.662 176.731 176.000 0.115 0.000 1.002 37 Q CA 0.327 56.184 55.803 0.090 0.000 0.888 37 Q CB 0.952 29.724 28.738 0.056 0.000 1.222 37 Q HN 0.511 nan 8.270 nan 0.000 0.400 38 L N 0.448 121.759 121.223 0.147 0.000 2.333 38 L HA 0.419 4.759 4.340 0.000 0.000 0.269 38 L C 0.294 177.235 176.870 0.119 0.000 1.010 38 L CA -0.899 54.028 54.840 0.145 0.000 0.818 38 L CB 1.966 44.134 42.059 0.182 0.000 1.306 38 L HN 0.475 nan 8.230 nan 0.000 0.430 39 S N 0.679 116.455 115.700 0.127 0.000 2.474 39 S HA 0.280 4.750 4.470 0.000 0.000 0.276 39 S C 0.928 175.608 174.600 0.133 0.000 1.227 39 S CA 0.139 58.412 58.200 0.122 0.000 1.050 39 S CB 1.291 64.565 63.200 0.124 0.000 0.939 39 S HN 0.689 nan 8.310 nan 0.000 0.490 40 K N 4.058 124.507 120.400 0.081 0.000 2.057 40 K HA -0.038 4.282 4.320 0.000 0.000 0.207 40 K C 2.671 179.297 176.600 0.044 0.000 1.049 40 K CA 2.255 58.570 56.287 0.046 0.000 0.931 40 K CB -1.850 30.668 32.500 0.029 0.000 0.714 40 K HN 0.961 nan 8.250 nan 0.000 0.440 41 S N 0.169 115.909 115.700 0.067 0.000 2.359 41 S HA -0.042 4.428 4.470 0.000 0.000 0.224 41 S C 2.020 176.674 174.600 0.092 0.000 1.035 41 S CA 1.728 59.968 58.200 0.065 0.000 1.018 41 S CB -0.470 62.774 63.200 0.074 0.000 0.876 41 S HN 0.558 nan 8.310 nan 0.000 0.448 42 F N 1.506 121.448 119.950 -0.014 0.000 2.102 42 F HA -0.045 4.482 4.527 0.000 0.000 0.298 42 F C 1.882 177.664 175.800 -0.030 0.000 1.105 42 F CA 0.995 58.985 58.000 -0.017 0.000 1.239 42 F CB -0.386 38.608 39.000 -0.009 0.000 0.991 42 F HN 0.196 nan 8.300 nan 0.000 0.474 43 L N 0.620 121.785 121.223 -0.096 0.000 2.046 43 L HA -0.174 4.166 4.340 0.000 0.000 0.208 43 L C 2.374 179.124 176.870 -0.200 0.000 1.077 43 L CA 1.853 56.567 54.840 -0.210 0.000 0.747 43 L CB -1.560 40.440 42.059 -0.098 0.000 0.896 43 L HN 0.214 nan 8.230 nan 0.000 0.432 44 E N -0.228 119.900 120.200 -0.119 0.000 2.265 44 E HA -0.116 4.234 4.350 0.000 0.000 0.196 44 E C 1.845 178.377 176.600 -0.114 0.000 0.996 44 E CA 1.101 57.441 56.400 -0.098 0.000 0.832 44 E CB -0.047 29.622 29.700 -0.053 0.000 0.756 44 E HN 0.363 nan 8.360 nan 0.000 0.491 45 A N -1.003 121.729 122.820 -0.147 0.000 2.275 45 A HA 0.472 4.792 4.320 0.000 0.000 0.212 45 A C 1.586 179.053 177.584 -0.195 0.000 1.201 45 A CA 0.655 52.608 52.037 -0.140 0.000 0.843 45 A CB -0.345 18.595 19.000 -0.100 0.000 0.873 45 A HN 0.419 nan 8.150 nan 0.000 0.492 46 G N -1.743 106.904 108.800 -0.255 0.000 2.179 46 G HA2 -0.013 3.947 3.960 0.000 0.000 0.220 46 G HA3 -0.013 3.947 3.960 0.000 0.000 0.220 46 G C 0.696 175.363 174.900 -0.389 0.000 0.990 46 G CA 0.046 44.993 45.100 -0.255 0.000 0.646 46 G HN 1.351 nan 8.290 nan 0.000 0.517 47 G N -0.681 107.690 108.800 -0.715 0.000 2.491 47 G HA2 0.565 4.525 3.960 0.000 0.000 0.242 47 G HA3 0.565 4.525 3.960 0.000 0.000 0.242 47 G C -0.094 174.396 174.900 -0.683 0.000 1.266 47 G CA 0.473 44.775 45.100 -1.330 0.000 0.844 47 G HN 1.053 nan 8.290 nan 0.000 0.571 48 V N 1.400 121.152 119.914 -0.270 0.000 2.540 48 V HA 0.426 4.546 4.120 0.000 0.000 0.302 48 V C 0.631 176.874 176.094 0.248 0.000 1.035 48 V CA -0.724 61.572 62.300 -0.007 0.000 0.873 48 V CB 1.523 33.341 31.823 -0.007 0.000 0.992 48 V HN 1.112 nan 8.190 nan 0.000 0.428 49 S N 3.217 119.030 115.700 0.188 0.000 2.580 49 S HA 0.493 4.963 4.470 0.000 0.000 0.266 49 S C 0.296 175.005 174.600 0.181 0.000 1.354 49 S CA 0.028 58.358 58.200 0.218 0.000 1.008 49 S CB 0.442 63.737 63.200 0.158 0.000 0.898 49 S HN 1.182 nan 8.310 nan 0.000 0.555 50 K N 2.019 122.514 120.400 0.158 0.000 2.412 50 K HA 0.358 4.678 4.320 0.000 0.000 0.281 50 K C -2.191 174.501 176.600 0.154 0.000 1.027 50 K CA -1.741 54.622 56.287 0.126 0.000 0.989 50 K CB -1.346 31.205 32.500 0.086 0.000 0.935 50 K HN 0.763 nan 8.250 nan 0.000 0.475 51 P HA 0.035 nan 4.420 nan 0.000 0.263 51 P C -0.709 176.665 177.300 0.124 0.000 1.195 51 P CA -0.041 63.143 63.100 0.139 0.000 0.762 51 P CB 0.439 32.202 31.700 0.105 0.000 0.799 52 M N 2.547 122.228 119.600 0.135 0.000 2.264 52 M HA 0.221 4.702 4.480 0.000 0.000 0.352 52 M C 0.299 176.612 176.300 0.022 0.000 1.173 52 M CA -0.423 54.899 55.300 0.037 0.000 1.075 52 M CB 0.539 33.072 32.600 -0.112 0.000 1.621 52 M HN 0.247 nan 8.290 nan 0.000 0.457 53 D N 2.900 123.313 120.400 0.023 0.000 2.390 53 D HA 0.212 4.853 4.640 0.000 0.000 0.249 53 D C -0.512 175.783 176.300 -0.008 0.000 1.144 53 D CA 0.154 54.179 54.000 0.042 0.000 0.880 53 D CB 1.089 41.961 40.800 0.119 0.000 1.182 53 D HN 0.488 nan 8.370 nan 0.000 0.451 54 L N 3.504 124.712 121.223 -0.025 0.000 2.408 54 L HA 0.220 4.561 4.340 0.000 0.000 0.257 54 L C -1.071 175.828 176.870 0.049 0.000 1.053 54 L CA -0.677 54.163 54.840 -0.001 0.000 0.922 54 L CB 0.446 42.511 42.059 0.011 0.000 1.261 54 L HN 0.120 nan 8.230 nan 0.000 0.458 55 D N 5.084 125.514 120.400 0.051 0.000 2.198 55 D HA 0.443 5.083 4.640 0.000 0.000 0.245 55 D C -0.173 176.140 176.300 0.021 0.000 1.079 55 D CA 0.159 54.205 54.000 0.076 0.000 0.854 55 D CB 2.459 43.314 40.800 0.091 0.000 1.148 55 D HN 0.352 nan 8.370 nan 0.000 0.456 56 I N 1.483 122.059 120.570 0.009 0.000 2.382 56 I HA 0.151 4.321 4.170 0.000 0.000 0.285 56 I C 0.451 176.529 176.117 -0.065 0.000 1.007 56 I CA -0.664 60.589 61.300 -0.078 0.000 1.142 56 I CB 1.672 39.533 38.000 -0.233 0.000 1.289 56 I HN 0.116 nan 8.210 nan 0.000 0.453 57 E N 6.946 127.114 120.200 -0.053 0.000 2.259 57 E HA 0.404 4.754 4.350 0.000 0.000 0.281 57 E C -1.183 175.380 176.600 -0.061 0.000 1.027 57 E CA -0.574 55.798 56.400 -0.047 0.000 0.838 57 E CB 1.082 30.766 29.700 -0.028 0.000 1.066 57 E HN 0.513 nan 8.360 nan 0.000 0.401 58 L N 5.840 127.011 121.223 -0.087 0.000 2.276 58 L HA 0.358 4.698 4.340 0.000 0.000 0.286 58 L C -0.053 176.786 176.870 -0.052 0.000 1.024 58 L CA -0.824 53.953 54.840 -0.106 0.000 0.826 58 L CB 0.991 42.890 42.059 -0.267 0.000 1.211 58 L HN 0.354 nan 8.230 nan 0.000 0.422 59 V N 0.320 120.225 119.914 -0.016 0.000 3.103 59 V HA 0.641 4.761 4.120 0.000 0.000 0.318 59 V C 0.465 176.572 176.094 0.021 0.000 1.114 59 V CA -0.533 61.769 62.300 0.003 0.000 1.020 59 V CB 1.789 33.614 31.823 0.004 0.000 1.085 59 V HN 0.869 nan 8.190 nan 0.000 0.446 60 N N -1.336 117.379 118.700 0.024 0.000 2.961 60 N HA -0.174 4.566 4.740 0.000 0.000 0.223 60 N C 0.222 175.760 175.510 0.047 0.000 0.866 60 N CA 1.751 54.819 53.050 0.030 0.000 1.030 60 N CB -1.904 36.598 38.487 0.024 0.000 1.037 60 N HN 1.413 nan 8.380 nan 0.000 0.608 61 c N -1.065 117.575 118.600 0.067 0.000 2.595 61 c HA 0.686 5.256 4.570 0.000 0.000 0.338 61 c C 0.280 174.440 174.090 0.116 0.000 1.219 61 c CA -1.516 54.881 56.329 0.113 0.000 1.811 61 c CB 2.157 44.786 42.510 0.197 0.000 2.313 61 c HN 0.353 nan 8.230 nan 0.000 0.499 62 D N 0.593 121.080 120.400 0.145 0.000 2.336 62 D HA 0.260 4.900 4.640 0.000 0.000 0.249 62 D C 1.114 177.534 176.300 0.201 0.000 1.213 62 D CA -0.006 54.074 54.000 0.134 0.000 0.870 62 D CB 1.293 42.161 40.800 0.113 0.000 1.076 62 D HN 0.839 nan 8.370 nan 0.000 0.483 63 I N 2.439 123.111 120.570 0.170 0.000 3.176 63 I HA -0.003 4.167 4.170 0.000 0.000 0.275 63 I C 1.944 178.213 176.117 0.253 0.000 1.298 63 I CA 1.392 62.837 61.300 0.242 0.000 1.445 63 I CB -1.823 36.246 38.000 0.115 0.000 1.075 63 I HN 0.731 nan 8.210 nan 0.000 0.482 64 T N -0.595 114.056 114.554 0.162 0.000 4.096 64 T HA 0.550 4.901 4.350 0.000 0.000 0.241 64 T C 1.099 175.855 174.700 0.092 0.000 0.869 64 T CA 0.719 62.884 62.100 0.110 0.000 0.909 64 T CB -0.802 68.110 68.868 0.074 0.000 1.260 64 T HN 1.456 nan 8.240 nan 0.000 0.692 65 A N -0.076 122.817 122.820 0.121 0.000 2.599 65 A HA 0.489 4.809 4.320 0.000 0.000 0.162 65 A C 0.033 177.509 177.584 -0.180 0.000 1.654 65 A CA -0.279 51.731 52.037 -0.046 0.000 1.214 65 A CB 0.425 19.358 19.000 -0.112 0.000 1.505 65 A HN 0.345 nan 8.150 nan 0.000 0.481 66 F N 1.755 121.719 119.950 0.025 0.000 2.318 66 F HA 0.532 5.059 4.527 0.000 0.000 0.356 66 F C 1.327 177.145 175.800 0.031 0.000 1.109 66 F CA 0.613 58.633 58.000 0.033 0.000 1.234 66 F CB 1.020 40.057 39.000 0.063 0.000 1.545 66 F HN 0.370 nan 8.300 nan 0.000 0.534 67 K N 0.833 121.300 120.400 0.111 0.000 3.472 67 K HA -0.048 4.272 4.320 0.000 0.000 0.315 67 K C 0.891 177.537 176.600 0.076 0.000 1.320 67 K CA 1.085 57.419 56.287 0.080 0.000 0.962 67 K CB -2.390 30.166 32.500 0.092 0.000 1.251 67 K HN 1.977 nan 8.250 nan 0.000 0.443 68 G N -2.099 106.755 108.800 0.091 0.000 3.087 68 G HA2 0.348 4.308 3.960 0.000 0.000 0.680 68 G HA3 0.348 4.308 3.960 0.000 0.000 0.680 68 G C 0.729 175.677 174.900 0.079 0.000 1.626 68 G CA 0.396 45.545 45.100 0.081 0.000 1.157 68 G HN 2.109 nan 8.290 nan 0.000 0.599 69 G N -0.532 108.313 108.800 0.074 0.000 2.347 69 G HA2 0.722 4.682 3.960 0.000 0.000 0.314 69 G HA3 0.722 4.682 3.960 0.000 0.000 0.314 69 G C 0.759 175.683 174.900 0.041 0.000 1.126 69 G CA 1.399 46.533 45.100 0.058 0.000 0.929 69 G HN 2.598 nan 8.290 nan 0.000 0.441 70 N N 0.202 118.921 118.700 0.032 0.000 2.776 70 N HA 0.257 4.997 4.740 0.000 0.000 0.249 70 N C 1.840 177.364 175.510 0.022 0.000 1.111 70 N CA 1.800 54.864 53.050 0.023 0.000 0.711 70 N CB -1.230 37.270 38.487 0.022 0.000 1.065 70 N HN 2.719 nan 8.380 nan 0.000 0.556 71 G N -1.779 107.036 108.800 0.025 0.000 2.246 71 G HA2 0.606 4.567 3.960 0.000 0.000 0.196 71 G HA3 0.606 4.567 3.960 0.000 0.000 0.196 71 G C -0.256 174.659 174.900 0.024 0.000 1.180 71 G CA 2.053 47.166 45.100 0.021 0.000 1.291 71 G HN 2.634 nan 8.290 nan 0.000 0.508 72 A N -1.580 121.251 122.820 0.019 0.000 1.563 72 A HA 0.462 4.782 4.320 0.000 0.000 0.268 72 A C 1.155 178.743 177.584 0.008 0.000 1.078 72 A CA 2.192 54.238 52.037 0.015 0.000 0.560 72 A CB -1.821 17.194 19.000 0.024 0.000 1.588 72 A HN 2.692 nan 8.150 nan 0.000 0.222 73 K N 2.995 123.395 120.400 0.000 0.000 2.348 73 K HA 0.255 4.575 4.320 0.000 0.000 0.194 73 K C 0.806 177.397 176.600 -0.016 0.000 1.052 73 K CA 1.662 57.946 56.287 -0.005 0.000 1.004 73 K CB 0.028 32.526 32.500 -0.003 0.000 0.873 73 K HN 0.949 nan 8.250 nan 0.000 0.523 74 K N -0.564 119.824 120.400 -0.019 0.000 2.187 74 K HA 0.415 4.735 4.320 0.000 0.000 0.247 74 K C 0.361 176.928 176.600 -0.055 0.000 1.019 74 K CA 0.072 56.340 56.287 -0.032 0.000 0.893 74 K CB 0.931 33.415 32.500 -0.027 0.000 1.025 74 K HN 0.265 nan 8.250 nan 0.000 0.500 75 G N 0.082 108.839 108.800 -0.072 0.000 2.990 75 G HA2 0.190 4.150 3.960 0.000 0.000 0.300 75 G HA3 0.190 4.150 3.960 0.000 0.000 0.300 75 G C -0.075 174.747 174.900 -0.130 0.000 1.498 75 G CA -0.380 44.650 45.100 -0.117 0.000 1.074 75 G HN 0.485 nan 8.290 nan 0.000 0.542 76 T N 1.020 115.480 114.554 -0.157 0.000 3.060 76 T HA 0.224 4.574 4.350 0.000 0.000 0.249 76 T C 0.441 175.011 174.700 -0.218 0.000 1.079 76 T CA 0.500 62.520 62.100 -0.132 0.000 1.013 76 T CB 0.123 68.950 68.868 -0.069 0.000 0.975 76 T HN 0.220 nan 8.240 nan 0.000 0.518 77 V N 1.683 121.370 119.914 -0.379 0.000 2.623 77 V HA 0.669 4.789 4.120 0.000 0.000 0.304 77 V C -0.101 175.692 176.094 -0.502 0.000 1.054 77 V CA -1.425 60.524 62.300 -0.585 0.000 0.882 77 V CB 1.488 32.752 31.823 -0.931 0.000 1.002 77 V HN 0.179 nan 8.190 nan 0.000 0.424 78 K N 4.057 124.217 120.400 -0.400 0.000 2.183 78 K HA 0.848 5.168 4.320 0.000 0.000 0.274 78 K C -0.885 175.534 176.600 -0.302 0.000 1.009 78 K CA -0.389 55.729 56.287 -0.281 0.000 0.888 78 K CB 1.563 33.947 32.500 -0.192 0.000 1.078 78 K HN 0.787 nan 8.250 nan 0.000 0.459 79 L N 1.166 122.253 121.223 -0.227 0.000 2.331 79 L HA 0.889 5.229 4.340 0.000 0.000 0.275 79 L C -0.278 176.469 176.870 -0.206 0.000 1.022 79 L CA -0.579 54.110 54.840 -0.253 0.000 0.812 79 L CB 1.897 43.933 42.059 -0.039 0.000 1.257 79 L HN 0.972 nan 8.230 nan 0.000 0.435 80 A N 3.468 126.080 122.820 -0.347 0.000 2.565 80 A HA 0.569 4.889 4.320 0.000 0.000 0.298 80 A C -1.796 175.645 177.584 -0.239 0.000 1.062 80 A CA -0.467 51.467 52.037 -0.171 0.000 0.723 80 A CB 0.693 19.628 19.000 -0.109 0.000 1.282 80 A HN 0.524 nan 8.150 nan 0.000 0.400 81 F N 0.924 120.840 119.950 -0.057 0.000 2.422 81 F HA 0.761 5.288 4.527 0.000 0.000 0.333 81 F C 0.935 176.778 175.800 0.073 0.000 1.095 81 F CA 0.170 58.173 58.000 0.005 0.000 1.038 81 F CB 2.592 41.489 39.000 -0.172 0.000 1.156 81 F HN 0.494 nan 8.300 nan 0.000 0.483 82 T N 1.008 115.789 114.554 0.377 0.000 2.909 82 T HA 0.809 5.159 4.350 0.000 0.000 0.299 82 T C -0.541 174.374 174.700 0.358 0.000 1.073 82 T CA -0.890 61.397 62.100 0.312 0.000 0.999 82 T CB 1.941 70.904 68.868 0.158 0.000 1.098 82 T HN 0.984 nan 8.240 nan 0.000 0.477 83 G N 2.351 111.312 108.800 0.270 0.000 2.355 83 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 83 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 83 G C -3.349 171.580 174.900 0.048 0.000 1.507 83 G CA -0.932 44.241 45.100 0.121 0.000 0.823 83 G HN 0.514 nan 8.290 nan 0.000 0.569 84 P HA 0.296 nan 4.420 nan 0.000 0.265 84 P C 0.442 177.712 177.300 -0.050 0.000 1.222 84 P CA 0.082 63.174 63.100 -0.013 0.000 0.767 84 P CB 0.644 32.334 31.700 -0.018 0.000 0.801 85 I N 1.342 121.910 120.570 -0.002 0.000 3.078 85 I HA 0.475 4.645 4.170 0.000 0.000 0.318 85 I C -0.222 175.899 176.117 0.007 0.000 1.016 85 I CA -1.294 60.009 61.300 0.004 0.000 1.130 85 I CB 1.097 39.142 38.000 0.076 0.000 1.397 85 I HN -0.049 nan 8.210 nan 0.000 0.570 86 V N 2.454 122.388 119.914 0.033 0.000 2.546 86 V HA 0.088 4.208 4.120 0.000 0.000 0.284 86 V C 0.394 176.530 176.094 0.070 0.000 1.050 86 V CA -0.395 61.938 62.300 0.054 0.000 0.981 86 V CB 0.681 32.556 31.823 0.086 0.000 0.990 86 V HN 0.787 nan 8.190 nan 0.000 0.474 87 N N 3.452 122.175 118.700 0.039 0.000 2.332 87 N HA 0.207 4.947 4.740 0.000 0.000 0.274 87 N C 1.088 176.549 175.510 -0.081 0.000 1.351 87 N CA 1.618 54.665 53.050 -0.005 0.000 0.875 87 N CB 0.137 38.622 38.487 -0.005 0.000 1.140 87 N HN 1.085 nan 8.380 nan 0.000 0.489 88 G N 2.806 111.518 108.800 -0.146 0.000 2.176 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.253 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.253 88 G C -0.467 174.100 174.900 -0.554 0.000 0.979 88 G CA -0.015 44.880 45.100 -0.341 0.000 0.641 88 G HN 0.756 nan 8.290 nan 0.000 0.530 89 H N 0.593 119.671 119.070 0.013 0.000 2.761 89 H HA 0.416 4.972 4.556 0.000 0.000 0.263 89 H C 1.399 176.756 175.328 0.049 0.000 1.292 89 H CA 0.191 56.252 56.048 0.022 0.000 1.540 89 H CB 0.923 30.689 29.762 0.007 0.000 1.569 89 H HN 0.362 nan 8.280 nan 0.000 0.510 90 S N 0.607 116.388 115.700 0.135 0.000 2.500 90 S HA -0.163 4.307 4.470 0.000 0.000 0.239 90 S C 1.063 175.807 174.600 0.239 0.000 0.989 90 S CA 1.183 59.477 58.200 0.156 0.000 0.951 90 S CB -0.023 63.241 63.200 0.106 0.000 0.759 90 S HN 0.587 nan 8.310 nan 0.000 0.523 91 D N 0.448 120.976 120.400 0.214 0.000 2.342 91 D HA 0.114 4.755 4.640 0.000 0.000 0.221 91 D C -0.189 176.273 176.300 0.269 0.000 1.101 91 D CA -0.189 53.952 54.000 0.236 0.000 0.837 91 D CB -0.246 40.626 40.800 0.119 0.000 0.938 91 D HN 0.511 nan 8.370 nan 0.000 0.508 92 E N 0.758 121.078 120.200 0.201 0.000 2.207 92 E HA 0.209 4.559 4.350 0.000 0.000 0.250 92 E C -1.016 175.521 176.600 -0.104 0.000 0.890 92 E CA -0.990 55.437 56.400 0.044 0.000 0.749 92 E CB 1.724 31.424 29.700 -0.000 0.000 1.193 92 E HN 0.026 nan 8.360 nan 0.000 0.423 93 L N 3.814 124.825 121.223 -0.354 0.000 2.500 93 L HA 0.044 4.385 4.340 0.000 0.000 0.272 93 L C 0.274 176.976 176.870 -0.279 0.000 1.149 93 L CA 0.510 55.000 54.840 -0.582 0.000 0.897 93 L CB 0.069 41.585 42.059 -0.905 0.000 1.178 93 L HN 0.447 nan 8.230 nan 0.000 0.473 94 D N 2.623 122.908 120.400 -0.190 0.000 2.363 94 D HA 0.125 4.765 4.640 0.000 0.000 0.240 94 D C -0.351 175.887 176.300 -0.103 0.000 1.236 94 D CA 0.130 54.059 54.000 -0.119 0.000 0.927 94 D CB 1.080 41.838 40.800 -0.071 0.000 1.150 94 D HN 0.604 nan 8.370 nan 0.000 0.458 95 T N 0.783 115.293 114.554 -0.074 0.000 2.907 95 T HA 0.390 4.740 4.350 0.000 0.000 0.290 95 T C -0.441 174.270 174.700 0.019 0.000 1.066 95 T CA -0.802 61.289 62.100 -0.015 0.000 1.012 95 T CB 0.755 69.595 68.868 -0.046 0.000 1.184 95 T HN 0.321 nan 8.240 nan 0.000 0.522 96 N N 0.008 118.752 118.700 0.074 0.000 2.476 96 N HA 0.505 5.245 4.740 0.000 0.000 0.276 96 N C 1.077 176.642 175.510 0.091 0.000 1.204 96 N CA 0.494 53.582 53.050 0.063 0.000 0.974 96 N CB 1.092 39.614 38.487 0.059 0.000 1.204 96 N HN 1.034 nan 8.380 nan 0.000 0.543 97 G N -1.039 107.799 108.800 0.064 0.000 2.195 97 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 97 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 97 G C 0.784 175.713 174.900 0.048 0.000 0.984 97 G CA 0.505 45.647 45.100 0.069 0.000 0.633 97 G HN 1.330 nan 8.290 nan 0.000 0.525 98 G N -0.724 108.093 108.800 0.027 0.000 2.166 98 G HA2 -0.109 3.851 3.960 0.000 0.000 0.260 98 G HA3 -0.109 3.851 3.960 0.000 0.000 0.260 98 G C 1.653 176.549 174.900 -0.007 0.000 0.986 98 G CA 2.131 47.234 45.100 0.005 0.000 0.683 98 G HN 2.282 nan 8.290 nan 0.000 0.527 99 T N -2.496 112.055 114.554 -0.004 0.000 3.025 99 T HA 0.299 4.649 4.350 0.000 0.000 0.270 99 T C 2.613 177.260 174.700 -0.088 0.000 1.126 99 T CA 1.731 63.813 62.100 -0.030 0.000 1.105 99 T CB -0.210 68.645 68.868 -0.022 0.000 0.884 99 T HN 2.270 nan 8.240 nan 0.000 0.522 100 G N 1.178 109.917 108.800 -0.101 0.000 2.176 100 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 100 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 100 G C 0.295 175.089 174.900 -0.177 0.000 0.979 100 G CA 0.467 45.498 45.100 -0.114 0.000 0.641 100 G HN 1.181 nan 8.290 nan 0.000 0.530 101 T N -1.569 112.824 114.554 -0.268 0.000 2.874 101 T HA 0.891 5.241 4.350 0.000 0.000 0.281 101 T C 0.184 174.681 174.700 -0.337 0.000 0.994 101 T CA 0.558 62.427 62.100 -0.385 0.000 1.015 101 T CB 2.352 70.790 68.868 -0.716 0.000 1.028 101 T HN 1.855 nan 8.240 nan 0.000 0.523 102 A N 0.942 123.562 122.820 -0.332 0.000 2.566 102 A HA 0.798 5.119 4.320 0.000 0.000 0.292 102 A C -1.083 176.339 177.584 -0.270 0.000 1.112 102 A CA -1.138 50.746 52.037 -0.255 0.000 0.707 102 A CB 1.281 20.169 19.000 -0.186 0.000 1.302 102 A HN 0.887 nan 8.150 nan 0.000 0.409 103 I N 0.685 121.128 120.570 -0.212 0.000 2.465 103 I HA 0.521 4.691 4.170 0.000 0.000 0.291 103 I C -1.002 175.078 176.117 -0.062 0.000 1.014 103 I CA -0.958 60.245 61.300 -0.161 0.000 1.093 103 I CB 2.120 40.053 38.000 -0.112 0.000 1.267 103 I HN 0.309 nan 8.210 nan 0.000 0.431 104 V N 6.617 126.533 119.914 0.003 0.000 2.540 104 V HA 0.473 4.593 4.120 0.000 0.000 0.302 104 V C -0.274 175.885 176.094 0.109 0.000 1.035 104 V CA -0.673 61.678 62.300 0.085 0.000 0.873 104 V CB 2.260 34.102 31.823 0.032 0.000 0.992 104 V HN 0.394 nan 8.190 nan 0.000 0.428 105 V N 3.979 123.970 119.914 0.128 0.000 2.555 105 V HA 0.804 4.924 4.120 0.000 0.000 0.302 105 V C 0.240 176.333 176.094 -0.002 0.000 1.038 105 V CA -0.343 61.980 62.300 0.039 0.000 0.887 105 V CB 1.557 33.327 31.823 -0.088 0.000 0.991 105 V HN 1.022 nan 8.190 nan 0.000 0.434 106 Q N 1.958 121.781 119.800 0.040 0.000 2.337 106 Q HA 0.791 5.131 4.340 0.000 0.000 0.266 106 Q C 0.366 176.422 176.000 0.093 0.000 1.023 106 Q CA -0.141 55.689 55.803 0.045 0.000 0.829 106 Q CB 1.985 30.744 28.738 0.035 0.000 1.306 106 Q HN 1.040 nan 8.270 nan 0.000 0.449 107 G N 0.053 108.904 108.800 0.086 0.000 3.226 107 G HA2 0.483 4.444 3.960 0.000 0.000 0.190 107 G HA3 0.483 4.444 3.960 0.000 0.000 0.190 107 G C 0.815 175.679 174.900 -0.061 0.000 1.988 107 G CA 0.445 45.549 45.100 0.006 0.000 0.859 107 G HN 1.543 nan 8.290 nan 0.000 0.631 108 A N -0.257 122.544 122.820 -0.031 0.000 3.033 108 A HA 0.509 4.829 4.320 0.000 0.000 0.250 108 A C 1.481 179.069 177.584 0.007 0.000 1.633 108 A CA 1.001 53.030 52.037 -0.014 0.000 1.290 108 A CB -1.323 17.674 19.000 -0.005 0.000 1.048 108 A HN 2.144 nan 8.150 nan 0.000 0.648 109 G N -1.640 107.168 108.800 0.013 0.000 2.225 109 G HA2 0.045 4.005 3.960 0.000 0.000 0.254 109 G HA3 0.045 4.005 3.960 0.000 0.000 0.254 109 G C 0.441 175.352 174.900 0.019 0.000 0.988 109 G CA 0.727 45.838 45.100 0.019 0.000 0.625 109 G HN 1.525 nan 8.290 nan 0.000 0.527 110 K N 0.248 120.660 120.400 0.020 0.000 2.207 110 K HA 0.748 5.068 4.320 0.000 0.000 0.255 110 K C 0.142 176.752 176.600 0.017 0.000 0.941 110 K CA -0.445 55.854 56.287 0.019 0.000 0.825 110 K CB 0.571 33.084 32.500 0.020 0.000 1.119 110 K HN 0.280 nan 8.250 nan 0.000 0.430 111 N N 0.494 119.199 118.700 0.008 0.000 2.441 111 N HA 0.144 4.884 4.740 0.000 0.000 0.251 111 N C -0.249 175.227 175.510 -0.055 0.000 1.242 111 N CA -0.371 52.673 53.050 -0.009 0.000 0.898 111 N CB 1.098 39.589 38.487 0.007 0.000 1.100 111 N HN 0.407 nan 8.380 nan 0.000 0.443 112 V N 1.987 121.808 119.914 -0.155 0.000 2.546 112 V HA 0.211 4.332 4.120 0.000 0.000 0.284 112 V C 0.280 176.111 176.094 -0.439 0.000 1.050 112 V CA -0.631 61.457 62.300 -0.353 0.000 0.981 112 V CB 1.434 32.800 31.823 -0.762 0.000 0.990 112 V HN 0.273 nan 8.190 nan 0.000 0.474 113 V N 5.301 125.018 119.914 -0.329 0.000 2.427 113 V HA 0.366 4.486 4.120 0.000 0.000 0.286 113 V C -0.098 175.824 176.094 -0.287 0.000 1.034 113 V CA -0.276 61.909 62.300 -0.191 0.000 0.893 113 V CB 1.316 33.117 31.823 -0.037 0.000 0.982 113 V HN 0.762 nan 8.190 nan 0.000 0.452 114 F N 2.462 122.450 119.950 0.064 0.000 2.916 114 F HA 0.241 4.769 4.527 0.000 0.000 0.294 114 F C 0.905 176.751 175.800 0.077 0.000 1.189 114 F CA -0.680 57.376 58.000 0.093 0.000 1.369 114 F CB -0.082 38.963 39.000 0.075 0.000 0.961 114 F HN 0.683 nan 8.300 nan 0.000 0.508 115 D N -1.935 118.566 120.400 0.168 0.000 2.462 115 D HA 0.308 4.948 4.640 0.000 0.000 0.221 115 D C 1.706 178.053 176.300 0.079 0.000 1.173 115 D CA 0.277 54.347 54.000 0.117 0.000 0.831 115 D CB 0.336 41.187 40.800 0.084 0.000 1.001 115 D HN 0.295 nan 8.370 nan 0.000 0.499 116 G N 0.583 109.431 108.800 0.080 0.000 2.284 116 G HA2 -0.304 3.656 3.960 0.000 0.000 0.230 116 G HA3 -0.304 3.656 3.960 0.000 0.000 0.230 116 G C 0.507 175.418 174.900 0.020 0.000 1.021 116 G CA 0.085 45.211 45.100 0.044 0.000 0.619 116 G HN 0.858 nan 8.290 nan 0.000 0.510 117 S N 1.048 116.761 115.700 0.023 0.000 2.558 117 S HA 0.352 4.822 4.470 0.000 0.000 0.293 117 S C 0.423 175.027 174.600 0.007 0.000 1.292 117 S CA 0.612 58.818 58.200 0.010 0.000 1.063 117 S CB 1.435 64.643 63.200 0.014 0.000 0.831 117 S HN 1.375 nan 8.310 nan 0.000 0.499 118 E N 2.587 122.783 120.200 -0.007 0.000 2.820 118 E HA 0.211 4.561 4.350 0.000 0.000 0.251 118 E C 0.783 177.395 176.600 0.019 0.000 0.944 118 E CA 0.793 57.185 56.400 -0.014 0.000 0.955 118 E CB -0.433 29.251 29.700 -0.026 0.000 0.904 118 E HN 0.759 nan 8.360 nan 0.000 0.513 119 G N 2.854 111.682 108.800 0.047 0.000 2.508 119 G HA2 0.406 4.366 3.960 0.000 0.000 0.278 119 G HA3 0.406 4.366 3.960 0.000 0.000 0.278 119 G C -0.484 174.488 174.900 0.119 0.000 1.389 119 G CA -0.136 45.042 45.100 0.130 0.000 1.050 119 G HN 0.798 nan 8.290 nan 0.000 0.522 120 D N -0.906 119.606 120.400 0.185 0.000 2.467 120 D HA 0.582 5.223 4.640 0.000 0.000 0.220 120 D C 0.570 176.974 176.300 0.174 0.000 1.103 120 D CA -0.002 54.082 54.000 0.138 0.000 0.886 120 D CB 0.900 41.768 40.800 0.113 0.000 1.025 120 D HN 0.802 nan 8.370 nan 0.000 0.514 121 A N 2.210 125.102 122.820 0.120 0.000 3.029 121 A HA 0.390 4.710 4.320 0.000 0.000 0.251 121 A C 0.812 178.469 177.584 0.123 0.000 1.749 121 A CA 0.010 52.135 52.037 0.147 0.000 1.386 121 A CB -0.913 18.081 19.000 -0.010 0.000 1.043 121 A HN 0.657 nan 8.150 nan 0.000 0.638 122 N N -2.174 116.595 118.700 0.114 0.000 2.301 122 N HA -0.006 4.734 4.740 0.000 0.000 0.247 122 N C 0.320 175.849 175.510 0.033 0.000 1.347 122 N CA 0.402 53.493 53.050 0.068 0.000 0.844 122 N CB -0.418 38.094 38.487 0.042 0.000 1.332 122 N HN 0.098 nan 8.380 nan 0.000 0.494 123 T N -2.435 112.128 114.554 0.016 0.000 3.105 123 T HA 0.225 4.575 4.350 0.000 0.000 0.253 123 T C 0.316 174.988 174.700 -0.046 0.000 1.047 123 T CA -0.430 61.605 62.100 -0.108 0.000 0.944 123 T CB 0.013 68.616 68.868 -0.441 0.000 1.016 123 T HN 0.126 nan 8.240 nan 0.000 0.544 124 L N 3.051 124.296 121.223 0.036 0.000 2.530 124 L HA 0.228 4.568 4.340 0.000 0.000 0.273 124 L C 0.173 177.057 176.870 0.023 0.000 1.141 124 L CA -0.203 54.664 54.840 0.046 0.000 0.905 124 L CB -0.095 42.022 42.059 0.096 0.000 1.202 124 L HN 0.091 nan 8.230 nan 0.000 0.473 125 K N 4.439 124.846 120.400 0.011 0.000 2.320 125 K HA 0.031 4.351 4.320 0.000 0.000 0.273 125 K C 0.316 176.914 176.600 -0.004 0.000 1.146 125 K CA 0.722 57.004 56.287 -0.008 0.000 1.144 125 K CB -0.779 31.707 32.500 -0.023 0.000 0.878 125 K HN 0.845 nan 8.250 nan 0.000 0.458 126 D N 2.617 123.016 120.400 -0.002 0.000 2.982 126 D HA 0.082 4.722 4.640 0.000 0.000 0.222 126 D C 1.295 177.595 176.300 -0.000 0.000 1.124 126 D CA 0.797 54.799 54.000 0.003 0.000 0.810 126 D CB -0.248 40.552 40.800 -0.001 0.000 1.152 126 D HN 0.724 nan 8.370 nan 0.000 0.538 127 G N 1.383 110.187 108.800 0.007 0.000 2.279 127 G HA2 -0.172 3.788 3.960 0.000 0.000 0.223 127 G HA3 -0.172 3.788 3.960 0.000 0.000 0.223 127 G C 0.488 175.391 174.900 0.005 0.000 1.015 127 G CA 0.790 45.893 45.100 0.005 0.000 0.621 127 G HN 1.306 nan 8.290 nan 0.000 0.506 128 E N 0.217 120.419 120.200 0.003 0.000 2.450 128 E HA 0.600 4.950 4.350 0.000 0.000 0.248 128 E C 0.087 176.689 176.600 0.003 0.000 0.930 128 E CA -0.452 55.948 56.400 0.001 0.000 0.854 128 E CB 0.574 30.270 29.700 -0.007 0.000 1.355 128 E HN 0.243 nan 8.360 nan 0.000 0.402 129 N N 0.120 118.816 118.700 -0.007 0.000 2.453 129 N HA 0.139 4.879 4.740 0.000 0.000 0.270 129 N C -1.078 174.408 175.510 -0.040 0.000 1.195 129 N CA -0.244 52.793 53.050 -0.022 0.000 0.902 129 N CB 0.666 39.140 38.487 -0.021 0.000 1.186 129 N HN 0.182 nan 8.380 nan 0.000 0.510 130 V N 0.982 120.883 119.914 -0.021 0.000 2.540 130 V HA 0.399 4.519 4.120 0.000 0.000 0.302 130 V C 0.085 176.183 176.094 0.007 0.000 1.035 130 V CA -0.878 61.414 62.300 -0.013 0.000 0.873 130 V CB 2.291 34.118 31.823 0.007 0.000 0.992 130 V HN 0.171 nan 8.190 nan 0.000 0.428 131 L N 4.723 125.954 121.223 0.013 0.000 2.281 131 L HA 0.452 4.792 4.340 0.000 0.000 0.285 131 L C 0.151 177.049 176.870 0.048 0.000 1.074 131 L CA -0.270 54.590 54.840 0.033 0.000 0.817 131 L CB 0.458 42.605 42.059 0.146 0.000 1.168 131 L HN 0.685 nan 8.230 nan 0.000 0.434 132 H N 4.370 123.341 119.070 -0.165 0.000 2.556 132 H HA 0.359 4.915 4.556 0.000 0.000 0.310 132 H C -1.510 173.647 175.328 -0.285 0.000 1.057 132 H CA -0.299 55.672 56.048 -0.129 0.000 1.264 132 H CB 0.838 30.546 29.762 -0.091 0.000 1.404 132 H HN 0.440 nan 8.280 nan 0.000 0.462 133 Y N 1.390 121.390 120.300 -0.499 0.000 2.633 133 Y HA 0.315 4.865 4.550 0.000 0.000 0.339 133 Y C 0.211 175.829 175.900 -0.471 0.000 1.045 133 Y CA -0.667 57.202 58.100 -0.384 0.000 1.098 133 Y CB 2.342 40.696 38.460 -0.177 0.000 1.296 133 Y HN 0.573 nan 8.280 nan 0.000 0.494 134 T N -0.762 113.749 114.554 -0.071 0.000 2.893 134 T HA 0.914 5.264 4.350 0.000 0.000 0.293 134 T C -1.002 173.734 174.700 0.061 0.000 1.027 134 T CA -0.911 61.171 62.100 -0.030 0.000 0.988 134 T CB 1.739 70.601 68.868 -0.009 0.000 1.043 134 T HN 0.869 nan 8.240 nan 0.000 0.461 135 A N 1.779 124.671 122.820 0.119 0.000 2.401 135 A HA 0.942 5.262 4.320 0.000 0.000 0.310 135 A C -0.338 177.445 177.584 0.331 0.000 1.075 135 A CA -0.869 51.302 52.037 0.224 0.000 0.746 135 A CB 1.550 20.734 19.000 0.306 0.000 1.277 135 A HN 1.827 nan 8.150 nan 0.000 0.425 136 V N -0.724 119.323 119.914 0.222 0.000 3.049 136 V HA 0.854 4.974 4.120 0.000 0.000 0.309 136 V C -0.648 175.366 176.094 -0.134 0.000 1.148 136 V CA -0.864 61.506 62.300 0.118 0.000 0.990 136 V CB 1.296 33.164 31.823 0.074 0.000 1.039 136 V HN 0.750 nan 8.190 nan 0.000 0.430 137 V N 2.921 122.673 119.914 -0.270 0.000 2.483 137 V HA 0.762 4.882 4.120 0.000 0.000 0.295 137 V C -0.000 175.948 176.094 -0.243 0.000 1.035 137 V CA -0.343 61.714 62.300 -0.405 0.000 0.896 137 V CB 1.399 32.893 31.823 -0.549 0.000 0.986 137 V HN 1.233 nan 8.190 nan 0.000 0.447 138 K N 2.668 122.908 120.400 -0.267 0.000 2.555 138 K HA 0.552 4.872 4.320 0.000 0.000 0.279 138 K C -0.950 175.506 176.600 -0.241 0.000 0.986 138 K CA -1.098 55.056 56.287 -0.220 0.000 0.880 138 K CB 2.158 34.552 32.500 -0.176 0.000 1.474 138 K HN 0.409 nan 8.250 nan 0.000 0.433 139 K N 1.506 121.777 120.400 -0.215 0.000 2.451 139 K HA 0.003 4.323 4.320 0.000 0.000 0.280 139 K C -0.101 176.389 176.600 -0.183 0.000 1.020 139 K CA 0.065 56.236 56.287 -0.193 0.000 1.008 139 K CB 0.685 33.086 32.500 -0.166 0.000 0.917 139 K HN 0.654 nan 8.250 nan 0.000 0.478 140 S N 2.563 118.159 115.700 -0.173 0.000 2.558 140 S HA -0.090 4.380 4.470 0.000 0.000 0.291 140 S C 0.702 175.217 174.600 -0.142 0.000 1.306 140 S CA 0.123 58.233 58.200 -0.151 0.000 1.056 140 S CB 0.679 63.809 63.200 -0.117 0.000 0.836 140 S HN 0.668 nan 8.310 nan 0.000 0.504 141 S N 3.314 118.906 115.700 -0.181 0.000 2.768 141 S HA 0.457 4.927 4.470 0.000 0.000 0.246 141 S C 0.148 174.705 174.600 -0.072 0.000 1.006 141 S CA -0.139 57.917 58.200 -0.240 0.000 1.075 141 S CB -1.083 61.754 63.200 -0.605 0.000 0.786 141 S HN 0.876 nan 8.310 nan 0.000 0.468 142 A N 1.195 124.006 122.820 -0.014 0.000 2.304 142 A HA 0.632 4.952 4.320 0.000 0.000 0.323 142 A C 0.336 177.926 177.584 0.011 0.000 1.195 142 A CA -0.719 51.344 52.037 0.042 0.000 0.826 142 A CB 0.822 19.840 19.000 0.029 0.000 1.184 142 A HN 1.047 nan 8.150 nan 0.000 0.496 143 V N 1.621 121.549 119.914 0.023 0.000 2.703 143 V HA 0.316 4.436 4.120 0.000 0.000 0.300 143 V C 1.172 177.262 176.094 -0.007 0.000 1.063 143 V CA 0.702 63.006 62.300 0.006 0.000 1.240 143 V CB -0.874 30.954 31.823 0.008 0.000 0.845 143 V HN 2.606 nan 8.190 nan 0.000 0.476 144 G N 2.297 111.088 108.800 -0.015 0.000 2.160 144 G HA2 -0.126 3.834 3.960 0.000 0.000 0.251 144 G HA3 -0.126 3.834 3.960 0.000 0.000 0.251 144 G C 1.015 175.899 174.900 -0.027 0.000 1.008 144 G CA 0.868 45.957 45.100 -0.020 0.000 0.724 144 G HN 2.152 nan 8.290 nan 0.000 0.514 145 A N 0.487 123.285 122.820 -0.035 0.000 1.873 145 A HA 0.375 4.695 4.320 0.000 0.000 0.219 145 A C 2.334 179.888 177.584 -0.051 0.000 1.269 145 A CA 3.000 55.008 52.037 -0.049 0.000 0.671 145 A CB -0.910 18.049 19.000 -0.068 0.000 0.842 145 A HN 2.752 nan 8.150 nan 0.000 0.460 146 A N -2.462 120.326 122.820 -0.054 0.000 1.641 146 A HA 0.050 4.370 4.320 0.000 0.000 0.211 146 A C 0.004 177.554 177.584 -0.056 0.000 1.300 146 A CA 0.251 52.258 52.037 -0.049 0.000 0.653 146 A CB -2.010 16.969 19.000 -0.034 0.000 1.164 146 A HN 1.448 nan 8.150 nan 0.000 0.206 147 V N 4.705 124.579 119.914 -0.067 0.000 2.450 147 V HA 0.416 4.537 4.120 0.000 0.000 0.281 147 V C 1.324 177.393 176.094 -0.042 0.000 1.019 147 V CA 0.964 63.221 62.300 -0.072 0.000 1.062 147 V CB 0.602 32.375 31.823 -0.083 0.000 0.979 147 V HN 1.525 nan 8.190 nan 0.000 0.477 148 T N 2.979 117.512 114.554 -0.035 0.000 2.948 148 T HA 0.574 4.924 4.350 0.000 0.000 0.285 148 T C -0.101 174.602 174.700 0.005 0.000 1.019 148 T CA -0.816 61.277 62.100 -0.011 0.000 1.013 148 T CB 1.681 70.545 68.868 -0.007 0.000 1.117 148 T HN 0.824 nan 8.240 nan 0.000 0.533 149 E N 0.440 120.653 120.200 0.021 0.000 2.342 149 E HA 0.625 4.975 4.350 0.000 0.000 0.257 149 E C 0.410 177.045 176.600 0.057 0.000 1.150 149 E CA -0.868 55.557 56.400 0.042 0.000 0.926 149 E CB 0.536 30.258 29.700 0.037 0.000 1.074 149 E HN 1.249 nan 8.360 nan 0.000 0.449 150 G N -0.680 108.169 108.800 0.082 0.000 2.392 150 G HA2 0.323 4.283 3.960 0.000 0.000 0.677 150 G HA3 0.323 4.283 3.960 0.000 0.000 0.677 150 G C -0.948 174.036 174.900 0.141 0.000 1.334 150 G CA -0.595 44.557 45.100 0.087 0.000 0.961 150 G HN 0.821 nan 8.290 nan 0.000 0.616 151 A N -0.239 122.636 122.820 0.091 0.000 2.371 151 A HA 0.959 5.279 4.320 0.000 0.000 0.257 151 A C -0.043 177.617 177.584 0.127 0.000 1.089 151 A CA 0.702 52.767 52.037 0.046 0.000 0.794 151 A CB 0.208 19.192 19.000 -0.027 0.000 1.029 151 A HN 2.119 nan 8.150 nan 0.000 0.488 152 F N -0.233 119.726 119.950 0.016 0.000 2.664 152 F HA 0.853 5.380 4.527 0.000 0.000 0.317 152 F C -0.183 175.635 175.800 0.029 0.000 1.108 152 F CA -0.352 57.652 58.000 0.007 0.000 0.957 152 F CB 1.415 40.404 39.000 -0.020 0.000 1.365 152 F HN 0.843 nan 8.300 nan 0.000 0.475 153 S N 0.700 116.521 115.700 0.202 0.000 2.587 153 S HA 0.939 5.409 4.470 0.000 0.000 0.269 153 S C -1.489 173.209 174.600 0.163 0.000 1.154 153 S CA -0.300 57.967 58.200 0.112 0.000 0.824 153 S CB 1.200 64.414 63.200 0.023 0.000 1.118 153 S HN 2.120 nan 8.310 nan 0.000 0.462 154 A N 0.567 123.465 122.820 0.130 0.000 2.589 154 A HA 0.788 5.108 4.320 0.000 0.000 0.296 154 A C -1.571 176.052 177.584 0.066 0.000 1.062 154 A CA -0.747 51.338 52.037 0.080 0.000 0.686 154 A CB 1.590 20.625 19.000 0.058 0.000 1.282 154 A HN 1.418 nan 8.150 nan 0.000 0.404 155 V N 0.944 120.884 119.914 0.044 0.000 2.487 155 V HA 0.764 4.884 4.120 0.000 0.000 0.298 155 V C 0.327 176.468 176.094 0.077 0.000 1.028 155 V CA -0.084 62.254 62.300 0.063 0.000 0.860 155 V CB 1.460 33.317 31.823 0.057 0.000 0.991 155 V HN 1.530 nan 8.190 nan 0.000 0.427 156 A N 3.819 126.723 122.820 0.139 0.000 2.350 156 A HA 0.792 5.112 4.320 0.000 0.000 0.324 156 A C -0.459 177.284 177.584 0.265 0.000 1.118 156 A CA -0.674 51.511 52.037 0.246 0.000 0.783 156 A CB 0.944 20.190 19.000 0.411 0.000 1.236 156 A HN 0.745 nan 8.150 nan 0.000 0.457 157 N N 0.608 119.467 118.700 0.266 0.000 2.419 157 N HA 0.438 5.178 4.740 0.000 0.000 0.264 157 N C -1.403 174.201 175.510 0.157 0.000 1.031 157 N CA 0.077 53.237 53.050 0.183 0.000 0.951 157 N CB 0.608 39.167 38.487 0.121 0.000 1.101 157 N HN 0.501 nan 8.380 nan 0.000 0.488 158 F N 3.656 123.542 119.950 -0.106 0.000 2.350 158 F HA 0.410 4.937 4.527 0.000 0.000 0.365 158 F C -0.450 175.218 175.800 -0.218 0.000 1.122 158 F CA -0.983 56.790 58.000 -0.378 0.000 1.139 158 F CB 0.148 38.939 39.000 -0.347 0.000 1.220 158 F HN 0.339 nan 8.300 nan 0.000 0.499 159 N N 8.089 126.447 118.700 -0.571 0.000 2.425 159 N HA 0.353 5.094 4.740 0.000 0.000 0.268 159 N C -1.128 174.056 175.510 -0.543 0.000 0.991 159 N CA -0.357 52.447 53.050 -0.409 0.000 0.931 159 N CB 2.171 40.527 38.487 -0.220 0.000 1.130 159 N HN 0.563 nan 8.380 nan 0.000 0.493 160 L N 1.974 122.981 121.223 -0.360 0.000 2.325 160 L HA 0.398 4.738 4.340 0.000 0.000 0.281 160 L C -0.072 176.686 176.870 -0.186 0.000 1.004 160 L CA -0.476 54.172 54.840 -0.320 0.000 0.823 160 L CB 1.629 43.602 42.059 -0.142 0.000 1.236 160 L HN 0.324 nan 8.230 nan 0.000 0.415 161 T N 1.742 116.117 114.554 -0.298 0.000 2.792 161 T HA 0.527 4.877 4.350 0.000 0.000 0.280 161 T C -0.877 173.656 174.700 -0.279 0.000 0.990 161 T CA -0.445 61.570 62.100 -0.141 0.000 0.960 161 T CB 0.828 69.631 68.868 -0.109 0.000 0.939 161 T HN 0.100 nan 8.240 nan 0.000 0.439 162 Y N 1.932 122.199 120.300 -0.055 0.000 2.330 162 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 162 Y C 1.043 176.916 175.900 -0.045 0.000 1.036 162 Y CA -1.016 57.054 58.100 -0.051 0.000 1.125 162 Y CB 0.984 39.429 38.460 -0.025 0.000 1.194 162 Y HN 0.543 nan 8.280 nan 0.000 0.469 163 Q N 0.000 119.829 119.800 0.049 0.000 2.315 163 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 163 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 163 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481