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 3ofn_1_H DATA FIRST_RESID 10 DATA SEQUENCE LKLQFALPHE TLYSGSEVTQ VNLPAKSGRI GVLANHVPTV EQLLPGVVEV DATA SEQUENCE MEGSNSKKFF ISGGFATVQP DSQLCVTAIE AFPLESFSQE NIKNLLAEAK DATA SEQUENCE KNVSXXXXXE AAEAAIQVEV LENLQSV 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.850 176.870 -0.034 0.000 1.165 10 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 10 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 11 K N 2.934 123.317 120.400 -0.029 0.000 2.123 11 K HA 0.965 5.285 4.320 -0.000 0.000 0.248 11 K C -1.498 175.076 176.600 -0.044 0.000 0.969 11 K CA -0.131 56.139 56.287 -0.029 0.000 0.882 11 K CB 1.795 34.288 32.500 -0.011 0.000 1.080 11 K HN 0.958 nan 8.250 nan 0.000 0.441 12 L N 0.499 121.697 121.223 -0.042 0.000 2.455 12 L HA 0.418 4.757 4.340 -0.000 0.000 0.264 12 L C -1.081 175.807 176.870 0.030 0.000 0.968 12 L CA -0.184 54.627 54.840 -0.048 0.000 0.827 12 L CB 2.566 44.535 42.059 -0.151 0.000 1.317 12 L HN 0.808 nan 8.230 nan 0.000 0.407 13 Q N 4.678 124.500 119.800 0.036 0.000 2.413 13 Q HA 0.389 4.729 4.340 -0.000 0.000 0.258 13 Q C -1.581 174.502 176.000 0.137 0.000 1.037 13 Q CA -0.459 55.398 55.803 0.091 0.000 0.764 13 Q CB 1.833 30.600 28.738 0.049 0.000 1.217 13 Q HN 0.465 nan 8.270 nan 0.000 0.490 14 F N 2.539 122.527 119.950 0.062 0.000 2.361 14 F HA 0.615 5.141 4.527 -0.001 0.000 0.364 14 F C -0.548 175.223 175.800 -0.048 0.000 1.120 14 F CA -1.511 56.502 58.000 0.021 0.000 1.102 14 F CB 0.699 39.762 39.000 0.105 0.000 1.183 14 F HN 0.501 nan 8.300 nan 0.000 0.476 15 A N 7.259 130.274 122.820 0.325 0.000 2.355 15 A HA 0.826 5.146 4.320 -0.000 0.000 0.317 15 A C -1.473 176.094 177.584 -0.029 0.000 1.094 15 A CA -0.603 51.471 52.037 0.061 0.000 0.764 15 A CB 1.062 20.084 19.000 0.035 0.000 1.230 15 A HN 0.728 nan 8.150 nan 0.000 0.448 16 L N 2.593 123.689 121.223 -0.212 0.000 2.319 16 L HA 0.463 4.802 4.340 -0.000 0.000 0.267 16 L C -1.632 175.057 176.870 -0.301 0.000 1.011 16 L CA -2.129 52.506 54.840 -0.341 0.000 0.818 16 L CB 1.893 43.536 42.059 -0.694 0.000 1.316 16 L HN 0.447 nan 8.230 nan 0.000 0.432 17 P HA -0.217 nan 4.420 nan 0.000 0.214 17 P C 1.045 178.274 177.300 -0.117 0.000 1.169 17 P CA 1.932 64.960 63.100 -0.120 0.000 0.908 17 P CB 0.020 31.710 31.700 -0.017 0.000 0.791 18 H N -2.184 116.853 119.070 -0.054 0.000 2.344 18 H HA 0.259 4.815 4.556 -0.001 0.000 0.307 18 H C 0.987 176.275 175.328 -0.067 0.000 1.057 18 H CA 0.278 56.297 56.048 -0.049 0.000 1.373 18 H CB -0.802 28.937 29.762 -0.038 0.000 1.421 18 H HN 0.094 nan 8.280 nan 0.000 0.532 19 E N 0.338 120.354 120.200 -0.307 0.000 2.227 19 E HA 0.276 4.626 4.350 -0.000 0.000 0.268 19 E C -0.838 175.597 176.600 -0.275 0.000 0.990 19 E CA -0.774 55.520 56.400 -0.176 0.000 0.856 19 E CB 1.493 31.121 29.700 -0.121 0.000 1.159 19 E HN 0.314 nan 8.360 nan 0.000 0.401 20 T N 3.359 117.793 114.554 -0.200 0.000 3.009 20 T HA 0.288 4.638 4.350 -0.000 0.000 0.346 20 T C 0.720 175.294 174.700 -0.209 0.000 1.092 20 T CA -0.425 61.562 62.100 -0.189 0.000 1.080 20 T CB 0.061 68.868 68.868 -0.102 0.000 1.037 20 T HN 0.459 nan 8.240 nan 0.000 0.487 21 L N 3.566 124.586 121.223 -0.338 0.000 2.007 21 L HA 0.274 4.614 4.340 -0.000 0.000 0.205 21 L C 0.151 176.775 176.870 -0.409 0.000 1.073 21 L CA 0.850 55.410 54.840 -0.466 0.000 0.744 21 L CB -0.154 41.409 42.059 -0.826 0.000 0.898 21 L HN 0.563 nan 8.230 nan 0.000 0.435 22 Y N -0.551 119.734 120.300 -0.026 0.000 2.350 22 Y HA 0.357 4.906 4.550 -0.001 0.000 0.338 22 Y C -0.191 175.739 175.900 0.051 0.000 0.961 22 Y CA -0.889 57.246 58.100 0.058 0.000 1.100 22 Y CB 1.887 40.434 38.460 0.144 0.000 1.179 22 Y HN -0.094 nan 8.280 nan 0.000 0.454 23 S N 1.463 117.277 115.700 0.190 0.000 2.664 23 S HA 0.580 5.049 4.470 -0.000 0.000 0.262 23 S C 0.525 175.182 174.600 0.095 0.000 1.229 23 S CA -0.169 58.098 58.200 0.113 0.000 1.151 23 S CB 0.932 64.166 63.200 0.057 0.000 1.054 23 S HN 1.286 nan 8.310 nan 0.000 0.483 24 G N 2.697 111.547 108.800 0.083 0.000 2.284 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.247 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.247 24 G C 0.533 175.464 174.900 0.052 0.000 1.012 24 G CA 0.248 45.380 45.100 0.053 0.000 0.618 24 G HN 1.783 nan 8.290 nan 0.000 0.521 25 S N 0.067 115.817 115.700 0.083 0.000 2.617 25 S HA 0.500 4.970 4.470 -0.000 0.000 0.255 25 S C 0.136 174.750 174.600 0.023 0.000 1.318 25 S CA 0.182 58.428 58.200 0.075 0.000 0.978 25 S CB 1.091 64.377 63.200 0.142 0.000 0.961 25 S HN 0.394 nan 8.310 nan 0.000 0.582 26 E N 0.493 120.700 120.200 0.012 0.000 2.561 26 E HA 0.317 4.667 4.350 -0.000 0.000 0.225 26 E C -1.151 175.420 176.600 -0.048 0.000 1.035 26 E CA -0.373 56.015 56.400 -0.020 0.000 0.904 26 E CB 1.127 30.825 29.700 -0.003 0.000 1.291 26 E HN 0.349 nan 8.360 nan 0.000 0.444 27 V N 2.277 122.119 119.914 -0.121 0.000 2.521 27 V HA -0.075 4.045 4.120 -0.000 0.000 0.286 27 V C 1.836 177.877 176.094 -0.088 0.000 1.034 27 V CA 0.697 62.908 62.300 -0.148 0.000 1.045 27 V CB 1.247 32.883 31.823 -0.313 0.000 0.974 27 V HN 0.641 nan 8.190 nan 0.000 0.480 28 T N 3.334 117.856 114.554 -0.054 0.000 2.904 28 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 28 T C 0.646 175.322 174.700 -0.041 0.000 1.059 28 T CA 1.308 63.386 62.100 -0.037 0.000 1.137 28 T CB -0.003 68.853 68.868 -0.020 0.000 0.879 28 T HN 0.674 nan 8.240 nan 0.000 0.467 29 Q N 0.262 120.033 119.800 -0.048 0.000 2.295 29 Q HA 0.517 4.856 4.340 -0.000 0.000 0.268 29 Q C -2.283 173.684 176.000 -0.055 0.000 1.010 29 Q CA -0.704 55.069 55.803 -0.050 0.000 0.856 29 Q CB 2.574 31.289 28.738 -0.038 0.000 1.349 29 Q HN 0.215 nan 8.270 nan 0.000 0.412 30 V N 3.301 123.174 119.914 -0.068 0.000 2.495 30 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 30 V C -0.538 175.516 176.094 -0.065 0.000 1.031 30 V CA -0.946 61.313 62.300 -0.067 0.000 0.871 30 V CB 1.845 33.602 31.823 -0.110 0.000 0.988 30 V HN 0.680 nan 8.190 nan 0.000 0.432 31 N N 4.231 122.908 118.700 -0.038 0.000 2.487 31 N HA 0.830 5.570 4.740 -0.000 0.000 0.292 31 N C -0.849 174.633 175.510 -0.047 0.000 1.108 31 N CA -0.369 52.656 53.050 -0.042 0.000 0.956 31 N CB 1.718 40.193 38.487 -0.019 0.000 1.176 31 N HN 0.564 nan 8.380 nan 0.000 0.484 32 L N 0.880 122.065 121.223 -0.063 0.000 2.479 32 L HA 0.603 4.942 4.340 -0.000 0.000 0.255 32 L C -2.507 174.319 176.870 -0.073 0.000 1.026 32 L CA -1.698 53.096 54.840 -0.078 0.000 0.842 32 L CB 3.055 45.051 42.059 -0.104 0.000 1.444 32 L HN 0.371 nan 8.230 nan 0.000 0.409 33 P HA 0.347 nan 4.420 nan 0.000 0.206 33 P C -0.767 176.473 177.300 -0.100 0.000 1.849 33 P CA -0.333 62.718 63.100 -0.082 0.000 1.229 33 P CB 1.243 32.892 31.700 -0.085 0.000 1.673 34 A N 3.763 126.526 122.820 -0.095 0.000 2.386 34 A HA 0.334 4.653 4.320 -0.000 0.000 0.246 34 A C 0.162 177.691 177.584 -0.092 0.000 1.089 34 A CA -0.330 51.642 52.037 -0.108 0.000 0.790 34 A CB 0.057 19.006 19.000 -0.085 0.000 1.042 34 A HN 0.333 nan 8.150 nan 0.000 0.497 35 K N 1.388 121.727 120.400 -0.102 0.000 2.472 35 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 35 K C 0.317 176.887 176.600 -0.049 0.000 1.028 35 K CA 0.893 57.135 56.287 -0.074 0.000 1.045 35 K CB -0.295 32.161 32.500 -0.074 0.000 0.902 35 K HN 0.622 nan 8.250 nan 0.000 0.478 36 S N 0.995 116.673 115.700 -0.037 0.000 3.378 36 S HA -0.105 4.365 4.470 -0.000 0.000 0.365 36 S C 0.338 174.922 174.600 -0.027 0.000 0.951 36 S CA 0.713 58.897 58.200 -0.026 0.000 1.274 36 S CB -1.546 61.643 63.200 -0.019 0.000 0.915 36 S HN 1.077 nan 8.310 nan 0.000 0.513 37 G N 0.700 109.480 108.800 -0.033 0.000 1.984 37 G HA2 0.389 4.349 3.960 -0.000 0.000 0.313 37 G HA3 0.389 4.349 3.960 -0.000 0.000 0.313 37 G C -0.895 173.979 174.900 -0.043 0.000 1.632 37 G CA -1.063 44.017 45.100 -0.034 0.000 0.963 37 G HN 0.286 nan 8.290 nan 0.000 0.595 38 R N 2.333 122.809 120.500 -0.040 0.000 2.216 38 R HA 0.324 4.664 4.340 -0.000 0.000 0.332 38 R C 0.046 176.310 176.300 -0.060 0.000 1.056 38 R CA -0.531 55.541 56.100 -0.046 0.000 0.901 38 R CB 0.975 31.255 30.300 -0.034 0.000 1.039 38 R HN 0.332 nan 8.270 nan 0.000 0.456 39 I N 1.902 122.426 120.570 -0.076 0.000 2.392 39 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 39 I C 0.965 177.015 176.117 -0.112 0.000 0.985 39 I CA -0.579 60.655 61.300 -0.110 0.000 1.221 39 I CB 1.516 39.443 38.000 -0.122 0.000 1.366 39 I HN 0.628 nan 8.210 nan 0.000 0.467 40 G N 5.808 114.529 108.800 -0.132 0.000 2.955 40 G HA2 0.452 4.412 3.960 -0.000 0.000 0.336 40 G HA3 0.452 4.412 3.960 -0.000 0.000 0.336 40 G C -0.392 174.413 174.900 -0.158 0.000 1.264 40 G CA -0.306 44.726 45.100 -0.114 0.000 1.096 40 G HN 0.355 nan 8.290 nan 0.000 0.486 41 V N 4.524 124.344 119.914 -0.157 0.000 2.409 41 V HA 0.015 4.135 4.120 -0.000 0.000 0.270 41 V C 0.952 176.987 176.094 -0.099 0.000 1.019 41 V CA 0.030 62.227 62.300 -0.171 0.000 1.066 41 V CB -0.446 31.319 31.823 -0.097 0.000 1.021 41 V HN 0.513 nan 8.190 nan 0.000 0.476 42 L N 4.317 125.482 121.223 -0.097 0.000 2.482 42 L HA 0.222 4.562 4.340 -0.000 0.000 0.273 42 L C 1.903 178.776 176.870 0.005 0.000 1.228 42 L CA 0.307 55.128 54.840 -0.032 0.000 0.827 42 L CB -0.087 41.968 42.059 -0.008 0.000 1.099 42 L HN 0.638 nan 8.230 nan 0.000 0.494 43 A N 1.134 123.954 122.820 0.001 0.000 2.032 43 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 43 A C 1.256 178.850 177.584 0.018 0.000 1.165 43 A CA 1.809 53.848 52.037 0.003 0.000 0.645 43 A CB -0.486 18.513 19.000 -0.003 0.000 0.807 43 A HN 0.806 nan 8.150 nan 0.000 0.453 44 N N -1.110 117.612 118.700 0.036 0.000 2.642 44 N HA 0.171 4.910 4.740 -0.000 0.000 0.308 44 N C -0.718 174.833 175.510 0.068 0.000 1.914 44 N CA -0.328 52.744 53.050 0.037 0.000 0.893 44 N CB -0.044 38.454 38.487 0.018 0.000 1.322 44 N HN 0.555 nan 8.380 nan 0.000 0.490 45 H N -0.907 118.150 119.070 -0.022 0.000 2.607 45 H HA 0.341 4.897 4.556 -0.001 0.000 0.367 45 H C 0.041 175.358 175.328 -0.019 0.000 1.181 45 H CA -0.054 55.981 56.048 -0.021 0.000 1.402 45 H CB 0.797 30.544 29.762 -0.026 0.000 1.474 45 H HN -0.153 nan 8.280 nan 0.000 0.596 46 V N 4.569 124.019 119.914 -0.773 0.000 2.811 46 V HA 0.176 4.296 4.120 -0.000 0.000 0.302 46 V C -1.993 173.768 176.094 -0.555 0.000 1.063 46 V CA -1.615 60.361 62.300 -0.539 0.000 1.088 46 V CB 0.574 32.164 31.823 -0.388 0.000 0.982 46 V HN 0.851 nan 8.190 nan 0.000 0.485 47 P HA 0.130 nan 4.420 nan 0.000 0.257 47 P C -0.284 176.942 177.300 -0.122 0.000 1.189 47 P CA 0.748 63.757 63.100 -0.151 0.000 0.780 47 P CB 0.148 31.794 31.700 -0.090 0.000 0.772 48 T N 2.755 117.268 114.554 -0.070 0.000 2.906 48 T HA 0.470 4.820 4.350 -0.000 0.000 0.295 48 T C -0.848 173.871 174.700 0.033 0.000 1.061 48 T CA -0.441 61.658 62.100 -0.002 0.000 1.000 48 T CB 1.191 70.097 68.868 0.065 0.000 1.103 48 T HN -0.130 nan 8.240 nan 0.000 0.486 49 V N 2.541 122.486 119.914 0.052 0.000 2.357 49 V HA 0.752 4.872 4.120 -0.000 0.000 0.281 49 V C 0.107 176.266 176.094 0.109 0.000 1.015 49 V CA -0.659 61.702 62.300 0.102 0.000 0.827 49 V CB 0.844 32.733 31.823 0.111 0.000 1.018 49 V HN 1.062 nan 8.190 nan 0.000 0.432 50 E N 3.463 123.703 120.200 0.067 0.000 2.256 50 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 50 E C -0.552 175.870 176.600 -0.296 0.000 0.892 50 E CA -0.952 55.411 56.400 -0.060 0.000 0.775 50 E CB 1.500 31.164 29.700 -0.060 0.000 1.207 50 E HN 0.739 nan 8.360 nan 0.000 0.420 51 Q N 1.190 120.681 119.800 -0.516 0.000 2.294 51 Q HA 0.468 4.808 4.340 -0.000 0.000 0.257 51 Q C -0.272 175.437 176.000 -0.484 0.000 0.955 51 Q CA -0.377 54.858 55.803 -0.947 0.000 0.936 51 Q CB 0.978 29.253 28.738 -0.771 0.000 1.188 51 Q HN 0.540 nan 8.270 nan 0.000 0.420 52 L N 3.367 124.336 121.223 -0.424 0.000 2.295 52 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 52 L C 0.649 177.409 176.870 -0.183 0.000 1.079 52 L CA -0.393 54.308 54.840 -0.231 0.000 0.830 52 L CB -0.112 41.846 42.059 -0.168 0.000 1.200 52 L HN 0.593 nan 8.230 nan 0.000 0.438 53 L N 4.393 125.527 121.223 -0.148 0.000 2.473 53 L HA 0.385 4.725 4.340 -0.000 0.000 0.265 53 L C -2.035 174.763 176.870 -0.119 0.000 1.243 53 L CA -1.296 53.481 54.840 -0.105 0.000 0.822 53 L CB -1.109 40.904 42.059 -0.076 0.000 1.101 53 L HN 0.398 nan 8.230 nan 0.000 0.507 54 P HA 0.560 nan 4.420 nan 0.000 0.268 54 P C 0.379 177.488 177.300 -0.318 0.000 1.205 54 P CA 1.018 63.999 63.100 -0.198 0.000 0.771 54 P CB 0.870 32.559 31.700 -0.018 0.000 0.858 55 G N -0.332 108.012 108.800 -0.760 0.000 2.333 55 G HA2 0.415 4.374 3.960 -0.000 0.000 0.288 55 G HA3 0.415 4.374 3.960 -0.000 0.000 0.288 55 G C -1.423 173.167 174.900 -0.517 0.000 1.286 55 G CA -0.202 44.570 45.100 -0.547 0.000 0.865 55 G HN 0.494 nan 8.290 nan 0.000 0.506 56 V N -0.216 119.634 119.914 -0.106 0.000 2.406 56 V HA 0.674 4.793 4.120 -0.000 0.000 0.272 56 V C 0.241 176.361 176.094 0.045 0.000 1.043 56 V CA -0.802 61.520 62.300 0.037 0.000 0.915 56 V CB 1.383 33.277 31.823 0.118 0.000 0.988 56 V HN 0.890 nan 8.190 nan 0.000 0.466 57 V N 6.173 126.170 119.914 0.138 0.000 2.288 57 V HA 0.262 4.382 4.120 -0.000 0.000 0.266 57 V C 0.361 176.617 176.094 0.268 0.000 1.048 57 V CA -0.473 61.933 62.300 0.176 0.000 0.842 57 V CB 0.997 32.940 31.823 0.201 0.000 1.064 57 V HN 1.002 nan 8.190 nan 0.000 0.472 58 E N 4.216 124.496 120.200 0.134 0.000 2.194 58 E HA 0.333 4.683 4.350 -0.000 0.000 0.284 58 E C -1.059 175.610 176.600 0.116 0.000 1.035 58 E CA -0.309 56.153 56.400 0.104 0.000 0.836 58 E CB 1.546 31.271 29.700 0.041 0.000 1.070 58 E HN 0.414 nan 8.360 nan 0.000 0.401 59 V N 6.834 126.857 119.914 0.181 0.000 2.370 59 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 59 V C 0.175 176.314 176.094 0.074 0.000 1.029 59 V CA -0.336 62.044 62.300 0.134 0.000 0.870 59 V CB 1.397 33.375 31.823 0.259 0.000 0.984 59 V HN 0.772 nan 8.190 nan 0.000 0.451 60 M N 5.104 124.715 119.600 0.018 0.000 2.149 60 M HA 0.453 4.932 4.480 -0.000 0.000 0.342 60 M C -0.083 176.217 176.300 -0.000 0.000 1.068 60 M CA -0.125 55.181 55.300 0.011 0.000 0.991 60 M CB 1.447 34.046 32.600 -0.002 0.000 1.596 60 M HN 0.585 nan 8.290 nan 0.000 0.439 61 E N 2.382 122.594 120.200 0.020 0.000 2.663 61 E HA 0.416 4.766 4.350 -0.000 0.000 0.240 61 E C 0.914 177.525 176.600 0.017 0.000 1.227 61 E CA -0.263 56.148 56.400 0.018 0.000 1.528 61 E CB 0.460 30.191 29.700 0.052 0.000 1.472 61 E HN 1.099 nan 8.360 nan 0.000 0.433 62 G N 1.993 110.797 108.800 0.007 0.000 3.692 62 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.265 62 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.265 62 G C 0.901 175.805 174.900 0.007 0.000 1.733 62 G CA 0.100 45.204 45.100 0.007 0.000 1.144 62 G HN 0.496 nan 8.290 nan 0.000 0.602 63 S N 1.375 117.082 115.700 0.011 0.000 2.573 63 S HA 0.477 4.947 4.470 -0.000 0.000 0.244 63 S C 0.286 174.894 174.600 0.013 0.000 0.984 63 S CA 0.694 58.900 58.200 0.010 0.000 1.001 63 S CB -0.102 63.103 63.200 0.010 0.000 0.788 63 S HN 0.781 nan 8.310 nan 0.000 0.456 64 N N 1.127 119.837 118.700 0.017 0.000 2.321 64 N HA 0.539 5.279 4.740 -0.000 0.000 0.290 64 N C -1.805 173.718 175.510 0.023 0.000 1.212 64 N CA -0.178 52.886 53.050 0.023 0.000 0.767 64 N CB 2.555 41.065 38.487 0.037 0.000 1.494 64 N HN 0.399 nan 8.380 nan 0.000 0.479 65 S N 0.655 116.365 115.700 0.017 0.000 2.603 65 S HA 0.547 5.016 4.470 -0.000 0.000 0.274 65 S C -1.695 172.891 174.600 -0.023 0.000 1.168 65 S CA -0.964 57.242 58.200 0.010 0.000 0.963 65 S CB 1.401 64.602 63.200 0.001 0.000 1.078 65 S HN 0.407 nan 8.310 nan 0.000 0.477 66 K N 1.684 122.056 120.400 -0.046 0.000 2.425 66 K HA 0.724 5.044 4.320 -0.000 0.000 0.259 66 K C -0.010 176.364 176.600 -0.376 0.000 0.978 66 K CA -0.513 55.638 56.287 -0.228 0.000 0.883 66 K CB 0.991 33.328 32.500 -0.272 0.000 1.110 66 K HN 0.802 nan 8.250 nan 0.000 0.436 67 K N 2.509 122.720 120.400 -0.316 0.000 2.185 67 K HA 0.616 4.936 4.320 -0.000 0.000 0.271 67 K C -0.854 175.480 176.600 -0.443 0.000 1.013 67 K CA -0.109 56.048 56.287 -0.217 0.000 0.943 67 K CB 0.069 32.542 32.500 -0.044 0.000 0.998 67 K HN 0.544 nan 8.250 nan 0.000 0.468 68 F N 0.623 120.671 119.950 0.164 0.000 2.539 68 F HA 0.418 4.946 4.527 0.000 0.000 0.318 68 F C -0.196 175.717 175.800 0.188 0.000 1.135 68 F CA -1.030 57.075 58.000 0.174 0.000 0.915 68 F CB 1.735 40.824 39.000 0.148 0.000 1.176 68 F HN 0.613 nan 8.300 nan 0.000 0.440 69 F N 4.098 124.216 119.950 0.280 0.000 2.471 69 F HA 0.570 5.097 4.527 -0.001 0.000 0.353 69 F C -0.420 175.510 175.800 0.216 0.000 1.113 69 F CA -0.189 57.939 58.000 0.214 0.000 1.262 69 F CB 0.449 39.551 39.000 0.171 0.000 1.146 69 F HN 0.320 nan 8.300 nan 0.000 0.578 70 I N 4.146 124.454 120.570 -0.437 0.000 2.582 70 I HA 0.130 4.299 4.170 -0.000 0.000 0.292 70 I C 0.662 176.674 176.117 -0.176 0.000 1.066 70 I CA -0.129 61.068 61.300 -0.171 0.000 1.053 70 I CB 2.193 40.146 38.000 -0.079 0.000 1.241 70 I HN 0.721 nan 8.210 nan 0.000 0.421 71 S N 3.723 119.432 115.700 0.014 0.000 2.354 71 S HA 0.028 4.498 4.470 -0.000 0.000 0.219 71 S C 0.794 175.400 174.600 0.009 0.000 1.035 71 S CA 1.854 60.092 58.200 0.064 0.000 1.037 71 S CB -0.056 63.194 63.200 0.082 0.000 0.956 71 S HN 0.962 nan 8.310 nan 0.000 0.428 72 G N -1.879 106.919 108.800 -0.003 0.000 2.623 72 G HA2 0.498 4.458 3.960 -0.000 0.000 0.085 72 G HA3 0.498 4.458 3.960 -0.000 0.000 0.085 72 G C 0.401 175.296 174.900 -0.008 0.000 1.116 72 G CA 0.223 45.307 45.100 -0.027 0.000 1.200 72 G HN 1.547 nan 8.290 nan 0.000 0.556 73 G N -1.148 107.664 108.800 0.019 0.000 2.418 73 G HA2 0.389 4.349 3.960 -0.000 0.000 0.206 73 G HA3 0.389 4.349 3.960 -0.000 0.000 0.206 73 G C -1.090 173.855 174.900 0.074 0.000 1.202 73 G CA 0.045 45.212 45.100 0.111 0.000 1.061 73 G HN 1.443 nan 8.290 nan 0.000 0.563 74 F N 0.738 120.668 119.950 -0.034 0.000 2.608 74 F HA 0.729 5.256 4.527 0.000 0.000 0.309 74 F C 0.365 176.127 175.800 -0.064 0.000 1.103 74 F CA 0.214 58.190 58.000 -0.041 0.000 0.954 74 F CB 2.433 41.415 39.000 -0.029 0.000 1.267 74 F HN 1.148 nan 8.300 nan 0.000 0.444 75 A N 1.530 124.395 122.820 0.075 0.000 2.355 75 A HA 0.787 5.107 4.320 -0.000 0.000 0.317 75 A C -0.705 176.925 177.584 0.077 0.000 1.094 75 A CA -0.525 51.525 52.037 0.022 0.000 0.764 75 A CB 1.227 20.187 19.000 -0.066 0.000 1.230 75 A HN 0.730 nan 8.150 nan 0.000 0.448 76 T N -0.594 113.989 114.554 0.049 0.000 2.881 76 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 76 T C -0.839 173.871 174.700 0.017 0.000 1.000 76 T CA -0.556 61.572 62.100 0.046 0.000 0.978 76 T CB 1.025 69.918 68.868 0.042 0.000 0.997 76 T HN 0.676 nan 8.240 nan 0.000 0.443 77 V N 4.896 124.821 119.914 0.020 0.000 2.364 77 V HA 0.349 4.469 4.120 -0.000 0.000 0.272 77 V C 0.342 176.424 176.094 -0.020 0.000 1.036 77 V CA -0.811 61.494 62.300 0.008 0.000 0.880 77 V CB 0.869 32.709 31.823 0.028 0.000 0.991 77 V HN 0.851 nan 8.190 nan 0.000 0.460 78 Q N 5.867 125.656 119.800 -0.018 0.000 2.354 78 Q HA 0.234 4.573 4.340 -0.000 0.000 0.244 78 Q C -1.591 174.389 176.000 -0.033 0.000 0.969 78 Q CA -2.151 53.639 55.803 -0.023 0.000 0.885 78 Q CB 0.671 29.398 28.738 -0.017 0.000 1.241 78 Q HN 0.343 nan 8.270 nan 0.000 0.461 79 P HA -0.146 nan 4.420 nan 0.000 0.221 79 P C 0.181 177.464 177.300 -0.027 0.000 1.145 79 P CA 1.312 64.391 63.100 -0.034 0.000 0.795 79 P CB 0.194 31.877 31.700 -0.028 0.000 0.775 80 D N -1.932 118.456 120.400 -0.021 0.000 2.434 80 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 80 D C 0.249 176.540 176.300 -0.015 0.000 1.166 80 D CA -0.074 53.916 54.000 -0.016 0.000 0.830 80 D CB -0.297 40.496 40.800 -0.012 0.000 0.960 80 D HN -0.068 nan 8.370 nan 0.000 0.497 81 S N -0.693 114.995 115.700 -0.019 0.000 3.257 81 S HA -0.252 4.218 4.470 -0.000 0.000 0.300 81 S C 0.378 174.974 174.600 -0.007 0.000 1.275 81 S CA 0.677 58.869 58.200 -0.013 0.000 1.023 81 S CB -1.307 61.889 63.200 -0.006 0.000 1.180 81 S HN 0.656 nan 8.310 nan 0.000 0.660 82 Q N -0.152 119.641 119.800 -0.011 0.000 2.394 82 Q HA 0.475 4.815 4.340 -0.000 0.000 0.248 82 Q C -0.421 175.570 176.000 -0.015 0.000 0.992 82 Q CA -0.081 55.714 55.803 -0.013 0.000 0.888 82 Q CB 0.650 29.381 28.738 -0.012 0.000 1.257 82 Q HN 0.401 nan 8.270 nan 0.000 0.462 83 L N 1.994 123.200 121.223 -0.029 0.000 2.305 83 L HA 0.329 4.669 4.340 -0.000 0.000 0.284 83 L C -1.516 175.319 176.870 -0.058 0.000 1.013 83 L CA -0.309 54.504 54.840 -0.045 0.000 0.819 83 L CB 1.279 43.295 42.059 -0.072 0.000 1.227 83 L HN 0.690 nan 8.230 nan 0.000 0.417 84 C N 5.357 124.627 119.300 -0.050 0.000 2.250 84 C HA 0.546 5.005 4.460 -0.000 0.000 0.319 84 C C -0.076 174.868 174.990 -0.077 0.000 1.124 84 C CA -0.931 58.060 59.018 -0.044 0.000 1.527 84 C CB 0.219 27.951 27.740 -0.013 0.000 2.001 84 C HN 0.522 nan 8.230 nan 0.000 0.435 85 V N 4.223 124.031 119.914 -0.176 0.000 2.333 85 V HA 0.506 4.626 4.120 -0.000 0.000 0.274 85 V C 0.533 176.561 176.094 -0.110 0.000 1.028 85 V CA -0.070 62.050 62.300 -0.300 0.000 0.851 85 V CB 1.217 32.558 31.823 -0.804 0.000 1.000 85 V HN 0.871 nan 8.190 nan 0.000 0.456 86 T N 2.293 116.854 114.554 0.011 0.000 2.786 86 T HA 0.873 5.223 4.350 -0.000 0.000 0.283 86 T C -0.395 174.372 174.700 0.113 0.000 0.992 86 T CA -0.254 61.902 62.100 0.094 0.000 0.954 86 T CB 1.688 70.597 68.868 0.068 0.000 0.934 86 T HN 1.017 nan 8.240 nan 0.000 0.440 87 A N 3.322 126.219 122.820 0.129 0.000 2.527 87 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 87 A C 0.657 178.246 177.584 0.007 0.000 1.117 87 A CA -1.118 50.971 52.037 0.087 0.000 0.723 87 A CB 0.970 20.056 19.000 0.143 0.000 1.313 87 A HN 0.799 nan 8.150 nan 0.000 0.411 88 I N -0.495 120.087 120.570 0.019 0.000 2.296 88 I HA 0.080 4.249 4.170 -0.000 0.000 0.242 88 I C 0.180 176.320 176.117 0.038 0.000 1.087 88 I CA 0.948 62.264 61.300 0.026 0.000 1.393 88 I CB 0.152 38.194 38.000 0.071 0.000 1.093 88 I HN 0.412 nan 8.210 nan 0.000 0.421 89 E N 1.168 121.382 120.200 0.024 0.000 2.246 89 E HA 0.682 5.032 4.350 -0.000 0.000 0.266 89 E C -1.244 175.246 176.600 -0.183 0.000 0.880 89 E CA -0.391 55.992 56.400 -0.028 0.000 0.762 89 E CB 2.283 32.039 29.700 0.093 0.000 1.180 89 E HN 0.141 nan 8.360 nan 0.000 0.416 90 A N 3.779 126.299 122.820 -0.500 0.000 2.442 90 A HA 0.728 5.048 4.320 -0.000 0.000 0.284 90 A C -1.432 175.810 177.584 -0.570 0.000 1.058 90 A CA -0.615 51.164 52.037 -0.430 0.000 0.738 90 A CB 0.430 19.084 19.000 -0.575 0.000 1.242 90 A HN 0.431 nan 8.150 nan 0.000 0.421 91 F N 3.135 123.224 119.950 0.233 0.000 2.551 91 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 91 F C -2.082 173.960 175.800 0.402 0.000 1.089 91 F CA -2.152 56.005 58.000 0.262 0.000 0.915 91 F CB 2.608 41.708 39.000 0.166 0.000 1.186 91 F HN 0.348 nan 8.300 nan 0.000 0.456 92 P HA 0.106 nan 4.420 nan 0.000 0.269 92 P C 0.631 178.015 177.300 0.139 0.000 1.215 92 P CA -0.114 63.092 63.100 0.178 0.000 0.780 92 P CB 1.183 32.955 31.700 0.119 0.000 0.898 93 L N 1.010 122.254 121.223 0.035 0.000 2.275 93 L HA -0.167 4.173 4.340 -0.000 0.000 0.215 93 L C 2.513 179.398 176.870 0.026 0.000 1.119 93 L CA 1.209 56.077 54.840 0.046 0.000 0.790 93 L CB -0.858 41.211 42.059 0.017 0.000 0.919 93 L HN 0.520 nan 8.230 nan 0.000 0.443 94 E N 0.620 120.830 120.200 0.017 0.000 2.233 94 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 94 E C 0.942 177.543 176.600 0.002 0.000 1.004 94 E CA 1.637 58.042 56.400 0.008 0.000 0.819 94 E CB -0.235 29.472 29.700 0.011 0.000 0.738 94 E HN 0.521 nan 8.360 nan 0.000 0.478 95 S N -2.340 113.362 115.700 0.003 0.000 2.612 95 S HA 0.373 4.843 4.470 -0.000 0.000 0.203 95 S C 0.569 175.127 174.600 -0.070 0.000 0.965 95 S CA -0.248 57.933 58.200 -0.033 0.000 1.157 95 S CB -0.770 62.406 63.200 -0.040 0.000 1.526 95 S HN 0.316 nan 8.310 nan 0.000 0.423 96 F N 1.477 121.403 119.950 -0.040 0.000 2.270 96 F HA 0.561 5.088 4.527 -0.000 0.000 0.295 96 F C 1.232 176.973 175.800 -0.100 0.000 1.087 96 F CA 0.373 58.339 58.000 -0.056 0.000 1.365 96 F CB -0.730 38.289 39.000 0.031 0.000 1.056 96 F HN 0.958 nan 8.300 nan 0.000 0.506 97 S N -1.330 114.321 115.700 -0.080 0.000 2.461 97 S HA 0.518 4.987 4.470 -0.000 0.000 0.245 97 S C -0.441 174.120 174.600 -0.065 0.000 1.039 97 S CA 0.337 58.488 58.200 -0.082 0.000 1.077 97 S CB 0.343 63.490 63.200 -0.088 0.000 1.171 97 S HN 1.341 nan 8.310 nan 0.000 0.433 98 Q N 1.031 120.793 119.800 -0.062 0.000 2.281 98 Q HA 0.487 4.826 4.340 -0.000 0.000 0.215 98 Q C 1.492 177.465 176.000 -0.045 0.000 0.867 98 Q CA 1.144 56.918 55.803 -0.049 0.000 0.940 98 Q CB -0.982 27.730 28.738 -0.044 0.000 1.111 98 Q HN 1.112 nan 8.270 nan 0.000 0.513 99 E N 0.865 121.035 120.200 -0.050 0.000 1.983 99 E HA 0.049 4.399 4.350 -0.000 0.000 0.208 99 E C 1.440 178.018 176.600 -0.038 0.000 1.006 99 E CA 2.748 59.122 56.400 -0.043 0.000 0.872 99 E CB -1.524 28.148 29.700 -0.046 0.000 0.806 99 E HN 2.166 nan 8.360 nan 0.000 0.510 100 N N -2.926 115.750 118.700 -0.041 0.000 2.995 100 N HA 0.166 4.906 4.740 -0.000 0.000 0.247 100 N C 0.545 176.038 175.510 -0.029 0.000 1.129 100 N CA 1.140 54.169 53.050 -0.036 0.000 0.721 100 N CB -2.616 35.852 38.487 -0.032 0.000 1.079 100 N HN 1.890 nan 8.380 nan 0.000 0.553 101 I N -1.749 118.804 120.570 -0.028 0.000 3.555 101 I HA 0.893 5.063 4.170 -0.000 0.000 0.343 101 I C 1.610 177.715 176.117 -0.020 0.000 1.426 101 I CA 1.242 62.530 61.300 -0.021 0.000 1.157 101 I CB -0.988 37.002 38.000 -0.018 0.000 1.526 101 I HN 1.230 nan 8.210 nan 0.000 0.461 102 K N 0.125 120.511 120.400 -0.024 0.000 2.005 102 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 102 K C 2.142 178.733 176.600 -0.014 0.000 1.044 102 K CA 1.522 57.796 56.287 -0.023 0.000 0.942 102 K CB -1.578 30.903 32.500 -0.033 0.000 0.727 102 K HN 1.138 nan 8.250 nan 0.000 0.439 103 N N 0.691 119.383 118.700 -0.014 0.000 2.364 103 N HA 0.154 4.894 4.740 -0.000 0.000 0.183 103 N C 2.249 177.755 175.510 -0.007 0.000 1.022 103 N CA 1.912 54.956 53.050 -0.009 0.000 0.883 103 N CB -0.977 37.504 38.487 -0.009 0.000 0.965 103 N HN 0.760 nan 8.380 nan 0.000 0.438 104 L N -0.996 120.222 121.223 -0.008 0.000 2.465 104 L HA 0.615 4.955 4.340 -0.000 0.000 0.224 104 L C 2.900 179.768 176.870 -0.003 0.000 1.145 104 L CA 1.992 56.828 54.840 -0.006 0.000 0.834 104 L CB -1.609 40.445 42.059 -0.008 0.000 0.944 104 L HN 0.843 nan 8.230 nan 0.000 0.451 105 L N -2.859 118.363 121.223 -0.002 0.000 2.467 105 L HA 0.710 5.050 4.340 -0.000 0.000 0.213 105 L C 2.841 179.713 176.870 0.004 0.000 1.053 105 L CA 1.680 56.521 54.840 0.002 0.000 0.847 105 L CB -1.325 40.736 42.059 0.003 0.000 1.075 105 L HN 0.647 nan 8.230 nan 0.000 0.479 106 A N 0.631 123.452 122.820 0.002 0.000 1.852 106 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 106 A C 2.343 179.929 177.584 0.004 0.000 1.215 106 A CA 3.191 55.230 52.037 0.004 0.000 0.641 106 A CB -1.199 17.802 19.000 0.002 0.000 0.838 106 A HN 1.158 nan 8.150 nan 0.000 0.450 107 E N -0.798 119.403 120.200 0.002 0.000 2.338 107 E HA 0.217 4.567 4.350 -0.000 0.000 0.197 107 E C 2.101 178.703 176.600 0.003 0.000 1.007 107 E CA 1.675 58.076 56.400 0.003 0.000 0.849 107 E CB -0.956 28.745 29.700 0.001 0.000 0.774 107 E HN 1.020 nan 8.360 nan 0.000 0.506 108 A N 0.552 123.374 122.820 0.003 0.000 1.929 108 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 108 A C 2.576 180.163 177.584 0.006 0.000 1.176 108 A CA 2.619 54.658 52.037 0.004 0.000 0.628 108 A CB -0.450 18.552 19.000 0.003 0.000 0.816 108 A HN 0.634 nan 8.150 nan 0.000 0.444 109 K N -0.693 119.711 120.400 0.007 0.000 2.017 109 K HA 0.144 4.463 4.320 -0.000 0.000 0.207 109 K C 2.419 179.024 176.600 0.009 0.000 1.035 109 K CA 2.018 58.310 56.287 0.009 0.000 0.947 109 K CB -1.457 31.050 32.500 0.012 0.000 0.749 109 K HN 0.634 nan 8.250 nan 0.000 0.443 110 K N 0.734 121.139 120.400 0.009 0.000 2.281 110 K HA -0.130 4.189 4.320 -0.000 0.000 0.203 110 K C 2.155 178.759 176.600 0.007 0.000 1.046 110 K CA 2.130 58.422 56.287 0.008 0.000 0.938 110 K CB -2.003 30.502 32.500 0.008 0.000 0.737 110 K HN 0.812 nan 8.250 nan 0.000 0.458 111 N N 0.006 118.710 118.700 0.006 0.000 2.446 111 N HA 0.188 4.928 4.740 -0.000 0.000 0.179 111 N C 0.769 176.282 175.510 0.005 0.000 1.054 111 N CA 0.787 53.840 53.050 0.005 0.000 0.905 111 N CB 0.194 38.683 38.487 0.004 0.000 0.973 111 N HN 0.263 nan 8.380 nan 0.000 0.448 112 V N 1.422 121.340 119.914 0.006 0.000 2.432 112 V HA 0.584 4.704 4.120 -0.000 0.000 0.271 112 V C 1.025 177.123 176.094 0.006 0.000 1.046 112 V CA -0.333 61.970 62.300 0.006 0.000 0.945 112 V CB 0.392 32.218 31.823 0.006 0.000 0.992 112 V HN 0.765 nan 8.190 nan 0.000 0.471 120 A N 1.536 124.361 122.820 0.008 0.000 1.927 120 A HA 0.170 4.489 4.320 -0.000 0.000 0.220 120 A C 2.759 180.349 177.584 0.010 0.000 1.185 120 A CA 3.716 55.758 52.037 0.009 0.000 0.639 120 A CB -1.009 17.996 19.000 0.008 0.000 0.820 120 A HN 1.549 nan 8.150 nan 0.000 0.451 121 A N 0.198 123.025 122.820 0.010 0.000 1.908 121 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 121 A C 1.983 179.574 177.584 0.013 0.000 1.181 121 A CA 1.896 53.940 52.037 0.011 0.000 0.627 121 A CB -0.470 18.537 19.000 0.011 0.000 0.818 121 A HN 0.834 nan 8.150 nan 0.000 0.445 122 E N -1.523 118.685 120.200 0.014 0.000 2.372 122 E HA 0.384 4.733 4.350 -0.000 0.000 0.201 122 E C 1.904 178.514 176.600 0.016 0.000 0.938 122 E CA 0.536 56.946 56.400 0.016 0.000 0.944 122 E CB -0.287 29.423 29.700 0.017 0.000 0.937 122 E HN 0.368 nan 8.360 nan 0.000 0.495 123 A N 2.067 124.895 122.820 0.014 0.000 1.902 123 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 123 A C 2.488 180.080 177.584 0.014 0.000 1.181 123 A CA 1.727 53.773 52.037 0.014 0.000 0.623 123 A CB -0.671 18.335 19.000 0.011 0.000 0.818 123 A HN 0.369 nan 8.150 nan 0.000 0.443 124 A N -0.276 122.552 122.820 0.013 0.000 1.969 124 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 124 A C 2.329 179.923 177.584 0.016 0.000 1.169 124 A CA 1.996 54.041 52.037 0.013 0.000 0.635 124 A CB -1.067 17.940 19.000 0.012 0.000 0.810 124 A HN 1.167 nan 8.150 nan 0.000 0.445 125 I N -1.223 119.357 120.570 0.017 0.000 2.439 125 I HA 0.067 4.237 4.170 -0.000 0.000 0.251 125 I C 2.669 178.801 176.117 0.024 0.000 1.139 125 I CA 2.326 63.638 61.300 0.020 0.000 1.438 125 I CB -2.060 35.953 38.000 0.021 0.000 1.085 125 I HN 0.644 nan 8.210 nan 0.000 0.427 126 Q N 0.146 119.960 119.800 0.023 0.000 2.436 126 Q HA 0.269 4.608 4.340 -0.000 0.000 0.209 126 Q C 2.270 178.286 176.000 0.026 0.000 0.965 126 Q CA 1.747 57.566 55.803 0.027 0.000 0.910 126 Q CB -1.526 27.226 28.738 0.024 0.000 0.980 126 Q HN 1.514 nan 8.270 nan 0.000 0.491 127 V N -0.238 119.689 119.914 0.022 0.000 2.535 127 V HA 0.075 4.195 4.120 -0.000 0.000 0.246 127 V C 2.364 178.473 176.094 0.025 0.000 1.045 127 V CA 2.300 64.613 62.300 0.021 0.000 1.058 127 V CB -1.188 30.645 31.823 0.016 0.000 0.689 127 V HN 0.614 nan 8.190 nan 0.000 0.461 128 E N 0.186 120.402 120.200 0.026 0.000 2.171 128 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 128 E C 2.176 178.798 176.600 0.037 0.000 0.997 128 E CA 2.792 59.209 56.400 0.028 0.000 0.810 128 E CB -1.123 28.592 29.700 0.025 0.000 0.738 128 E HN 1.374 nan 8.360 nan 0.000 0.467 129 V N -0.130 119.811 119.914 0.045 0.000 2.492 129 V HA 0.379 4.499 4.120 -0.000 0.000 0.241 129 V C 3.071 179.206 176.094 0.068 0.000 1.041 129 V CA 2.038 64.377 62.300 0.065 0.000 1.057 129 V CB -0.701 31.168 31.823 0.076 0.000 0.711 129 V HN 0.740 nan 8.190 nan 0.000 0.468 130 L N 0.366 121.619 121.223 0.049 0.000 2.042 130 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 130 L C 2.555 179.439 176.870 0.022 0.000 1.076 130 L CA 3.316 58.176 54.840 0.033 0.000 0.749 130 L CB -1.985 40.086 42.059 0.021 0.000 0.893 130 L HN 0.760 nan 8.230 nan 0.000 0.432 131 E N 0.189 120.403 120.200 0.023 0.000 2.516 131 E HA 0.092 4.442 4.350 -0.000 0.000 0.199 131 E C 1.688 178.304 176.600 0.027 0.000 1.069 131 E CA 1.584 57.995 56.400 0.018 0.000 0.876 131 E CB -1.678 28.032 29.700 0.016 0.000 0.843 131 E HN 1.036 nan 8.360 nan 0.000 0.530 132 N N -0.965 117.762 118.700 0.045 0.000 2.460 132 N HA 0.360 5.100 4.740 -0.000 0.000 0.193 132 N C 2.413 177.982 175.510 0.098 0.000 1.080 132 N CA 1.067 54.157 53.050 0.065 0.000 0.869 132 N CB -0.635 37.894 38.487 0.071 0.000 1.201 132 N HN 0.755 nan 8.380 nan 0.000 0.457 133 L N 0.121 121.407 121.223 0.104 0.000 1.989 133 L HA 0.248 4.588 4.340 -0.000 0.000 0.211 133 L C 2.532 179.357 176.870 -0.075 0.000 1.071 133 L CA 2.770 57.676 54.840 0.110 0.000 0.749 133 L CB -2.087 39.997 42.059 0.041 0.000 0.890 133 L HN 0.851 nan 8.230 nan 0.000 0.431 134 Q N 0.304 120.054 119.800 -0.084 0.000 3.254 134 Q HA 0.604 4.943 4.340 -0.000 0.000 0.315 134 Q C 1.048 177.028 176.000 -0.033 0.000 1.405 134 Q CA 0.476 56.218 55.803 -0.102 0.000 0.966 134 Q CB -1.431 27.256 28.738 -0.085 0.000 1.706 134 Q HN 1.402 nan 8.270 nan 0.000 0.525 135 S N -0.650 115.055 115.700 0.008 0.000 2.506 135 S HA 0.658 5.127 4.470 -0.000 0.000 0.245 135 S C 0.480 175.104 174.600 0.038 0.000 1.088 135 S CA 0.400 58.621 58.200 0.035 0.000 1.099 135 S CB -0.654 62.585 63.200 0.065 0.000 0.805 135 S HN 1.724 nan 8.310 nan 0.000 0.461 136 V N 0.000 119.922 119.914 0.013 0.000 2.409 136 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 136 V CA 0.000 62.311 62.300 0.018 0.000 1.235 136 V CB 0.000 31.853 31.823 0.050 0.000 1.184 136 V HN 0.000 nan 8.190 nan 0.000 0.556