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 1xja_1_B DATA FIRST_RESID 15 DATA SEQUENCE FNAHLVAGLT PIEANGVLDF FIDRPLGMKG YILNLTIRGQ GVVKNQGREF DATA SEQUENCE VCRPGDILLF PPGEIHHYGR HPEAREWYHQ WVYFRPRAYW HEWLNWPSIF DATA SEQUENCE ANTGFFRPDE AHQPHFSDLF GQIINAGQGE GRYSELLAIN LLEQLLLRRM DATA SEQUENCE EAIN 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.826 175.800 0.044 0.000 0.967 15 F CA 0.000 58.022 58.000 0.037 0.000 1.383 15 F CB 0.000 39.027 39.000 0.045 0.000 1.145 16 N N 2.174 121.273 118.700 0.666 0.000 2.073 16 N HA 0.319 5.059 4.740 -0.000 0.000 0.276 16 N C 0.237 175.696 175.510 -0.086 0.000 1.253 16 N CA 1.287 54.446 53.050 0.182 0.000 0.815 16 N CB 0.410 39.035 38.487 0.229 0.000 1.051 16 N HN 0.700 nan 8.380 nan 0.000 0.477 17 A N 1.782 124.584 122.820 -0.030 0.000 2.610 17 A HA 0.198 4.518 4.320 -0.000 0.000 0.291 17 A C 0.247 177.548 177.584 -0.472 0.000 1.116 17 A CA -0.270 51.643 52.037 -0.207 0.000 0.963 17 A CB 0.082 18.973 19.000 -0.182 0.000 1.220 17 A HN 0.765 nan 8.150 nan 0.000 0.530 18 H N -1.670 117.391 119.070 -0.014 0.000 2.636 18 H HA 0.326 4.882 4.556 -0.000 0.000 0.202 18 H C -0.589 174.774 175.328 0.058 0.000 0.870 18 H CA 0.351 56.396 56.048 -0.005 0.000 0.943 18 H CB 0.735 30.488 29.762 -0.016 0.000 1.259 18 H HN 0.347 nan 8.280 nan 0.000 0.440 19 L N 1.726 123.073 121.223 0.206 0.000 2.493 19 L HA 0.550 4.890 4.340 -0.000 0.000 0.265 19 L C -1.682 175.323 176.870 0.225 0.000 0.954 19 L CA -0.622 54.356 54.840 0.230 0.000 0.844 19 L CB 2.212 44.390 42.059 0.198 0.000 1.302 19 L HN -0.187 nan 8.230 nan 0.000 0.405 20 V N 3.269 123.359 119.914 0.294 0.000 2.876 20 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 20 V C -0.330 175.903 176.094 0.232 0.000 1.085 20 V CA -0.095 62.396 62.300 0.317 0.000 0.945 20 V CB 1.651 33.715 31.823 0.402 0.000 1.017 20 V HN 0.940 nan 8.190 nan 0.000 0.428 21 A N 1.479 124.238 122.820 -0.101 0.000 2.568 21 A HA 1.087 5.407 4.320 -0.000 0.000 0.291 21 A C -0.229 176.653 177.584 -1.170 0.000 1.159 21 A CA -0.127 51.481 52.037 -0.715 0.000 0.679 21 A CB 1.894 20.675 19.000 -0.366 0.000 1.285 21 A HN 2.028 nan 8.150 nan 0.000 0.428 22 G N -1.704 106.169 108.800 -1.545 0.000 2.320 22 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 22 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 22 G C -2.351 172.100 174.900 -0.748 0.000 1.306 22 G CA 0.017 44.570 45.100 -0.911 0.000 0.836 22 G HN 1.803 nan 8.290 nan 0.000 0.517 23 L N -0.013 121.065 121.223 -0.241 0.000 2.386 23 L HA 0.856 5.196 4.340 -0.000 0.000 0.271 23 L C -0.337 176.479 176.870 -0.091 0.000 0.993 23 L CA -0.294 54.451 54.840 -0.158 0.000 0.819 23 L CB 2.474 44.451 42.059 -0.136 0.000 1.294 23 L HN 0.529 nan 8.230 nan 0.000 0.414 24 T N 6.115 120.494 114.554 -0.293 0.000 3.053 24 T HA 0.419 4.769 4.350 -0.000 0.000 0.363 24 T C -2.730 171.554 174.700 -0.694 0.000 1.239 24 T CA -0.837 60.992 62.100 -0.451 0.000 1.071 24 T CB 0.839 69.365 68.868 -0.571 0.000 1.089 24 T HN 0.437 nan 8.240 nan 0.000 0.527 25 P HA 0.309 nan 4.420 nan 0.000 0.274 25 P C -0.486 176.407 177.300 -0.680 0.000 1.504 25 P CA -0.548 61.812 63.100 -1.234 0.000 1.011 25 P CB 0.390 31.180 31.700 -1.516 0.000 1.366 26 I N 3.822 124.185 120.570 -0.345 0.000 2.379 26 I HA 0.222 4.392 4.170 -0.000 0.000 0.290 26 I C 0.952 177.135 176.117 0.109 0.000 1.063 26 I CA 0.020 61.285 61.300 -0.059 0.000 1.351 26 I CB 0.238 38.294 38.000 0.094 0.000 1.410 26 I HN 0.238 nan 8.210 nan 0.000 0.505 27 E N 4.318 124.570 120.200 0.087 0.000 2.191 27 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 27 E C -0.260 176.414 176.600 0.123 0.000 0.948 27 E CA -0.853 55.637 56.400 0.150 0.000 0.802 27 E CB 2.292 32.068 29.700 0.125 0.000 1.137 27 E HN 0.607 nan 8.360 nan 0.000 0.397 28 A N 3.679 126.576 122.820 0.129 0.000 2.537 28 A HA 0.002 4.322 4.320 -0.000 0.000 0.260 28 A C 0.606 178.250 177.584 0.099 0.000 1.082 28 A CA 0.112 52.218 52.037 0.114 0.000 0.765 28 A CB -0.450 18.612 19.000 0.103 0.000 1.019 28 A HN 0.771 nan 8.150 nan 0.000 0.507 29 N N 0.293 119.056 118.700 0.105 0.000 2.878 29 N HA -0.161 4.579 4.740 -0.000 0.000 0.247 29 N C 0.620 176.186 175.510 0.094 0.000 1.021 29 N CA 1.423 54.532 53.050 0.097 0.000 0.873 29 N CB -1.740 36.795 38.487 0.080 0.000 1.128 29 N HN 1.105 nan 8.380 nan 0.000 0.571 30 G N 0.090 108.947 108.800 0.095 0.000 2.653 30 G HA2 0.337 4.297 3.960 -0.000 0.000 0.265 30 G HA3 0.337 4.297 3.960 -0.000 0.000 0.265 30 G C 1.168 176.130 174.900 0.105 0.000 1.237 30 G CA 0.209 45.359 45.100 0.083 0.000 0.946 30 G HN 0.160 nan 8.290 nan 0.000 0.522 31 V N -0.367 119.604 119.914 0.095 0.000 2.913 31 V HA 0.061 4.181 4.120 -0.000 0.000 0.260 31 V C 2.021 178.245 176.094 0.217 0.000 1.098 31 V CA 1.299 63.678 62.300 0.131 0.000 1.121 31 V CB -0.486 31.394 31.823 0.095 0.000 0.714 31 V HN 0.489 nan 8.190 nan 0.000 0.487 32 L N -0.406 120.893 121.223 0.125 0.000 2.640 32 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 32 L C 0.541 177.329 176.870 -0.137 0.000 1.123 32 L CA 0.009 54.849 54.840 0.000 0.000 0.900 32 L CB 0.042 42.031 42.059 -0.116 0.000 1.146 32 L HN 0.229 nan 8.230 nan 0.000 0.484 33 D N 2.052 122.505 120.400 0.088 0.000 2.441 33 D HA 0.197 4.837 4.640 -0.000 0.000 0.243 33 D C -0.756 175.697 176.300 0.256 0.000 1.257 33 D CA 0.210 54.272 54.000 0.103 0.000 1.027 33 D CB -0.307 40.577 40.800 0.140 0.000 1.084 33 D HN 0.113 nan 8.370 nan 0.000 0.514 34 F N 0.756 120.769 119.950 0.105 0.000 2.704 34 F HA 0.377 4.904 4.527 -0.000 0.000 0.312 34 F C -1.782 174.103 175.800 0.142 0.000 1.108 34 F CA -1.634 56.462 58.000 0.160 0.000 1.005 34 F CB -0.012 39.058 39.000 0.117 0.000 1.277 34 F HN -0.226 nan 8.300 nan 0.000 0.445 35 F N 3.945 124.017 119.950 0.203 0.000 2.538 35 F HA 0.403 4.930 4.527 0.000 0.000 0.371 35 F C 0.541 176.432 175.800 0.151 0.000 1.087 35 F CA -0.151 57.874 58.000 0.041 0.000 1.250 35 F CB 0.699 39.621 39.000 -0.130 0.000 1.110 35 F HN 0.564 nan 8.300 nan 0.000 0.570 36 I N 3.068 123.696 120.570 0.097 0.000 2.532 36 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 36 I C -0.740 175.417 176.117 0.066 0.000 1.014 36 I CA -0.186 61.175 61.300 0.103 0.000 1.340 36 I CB 1.210 39.156 38.000 -0.090 0.000 1.422 36 I HN 0.577 nan 8.210 nan 0.000 0.528 37 D N 5.448 125.934 120.400 0.143 0.000 2.890 37 D HA 0.445 5.085 4.640 -0.000 0.000 0.233 37 D C -1.494 174.855 176.300 0.081 0.000 1.306 37 D CA -0.578 53.552 54.000 0.217 0.000 0.929 37 D CB 0.986 41.992 40.800 0.344 0.000 1.512 37 D HN 0.568 nan 8.370 nan 0.000 0.568 38 R N 3.985 124.517 120.500 0.053 0.000 2.545 38 R HA 0.374 4.714 4.340 -0.000 0.000 0.289 38 R C -2.242 174.061 176.300 0.006 0.000 1.327 38 R CA -1.506 54.588 56.100 -0.010 0.000 1.040 38 R CB 1.760 32.005 30.300 -0.092 0.000 1.176 38 R HN 0.153 nan 8.270 nan 0.000 0.518 39 P HA -0.168 nan 4.420 nan 0.000 0.216 39 P C 0.797 178.098 177.300 0.001 0.000 1.150 39 P CA 1.032 64.130 63.100 -0.003 0.000 0.837 39 P CB 0.360 32.044 31.700 -0.026 0.000 0.786 40 L N -1.064 120.146 121.223 -0.022 0.000 2.645 40 L HA 0.215 4.555 4.340 -0.000 0.000 0.234 40 L C 1.625 178.466 176.870 -0.048 0.000 1.165 40 L CA 0.056 54.879 54.840 -0.029 0.000 0.944 40 L CB -1.265 40.771 42.059 -0.037 0.000 1.149 40 L HN 0.086 nan 8.230 nan 0.000 0.446 41 G N 1.199 109.966 108.800 -0.056 0.000 2.582 41 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.300 41 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.300 41 G C -0.147 174.607 174.900 -0.243 0.000 1.300 41 G CA 0.421 45.431 45.100 -0.149 0.000 0.959 41 G HN 0.231 nan 8.290 nan 0.000 0.548 42 M N -0.877 118.602 119.600 -0.202 0.000 2.667 42 M HA 0.648 5.128 4.480 -0.000 0.000 0.286 42 M C 1.450 177.744 176.300 -0.011 0.000 1.270 42 M CA -0.227 55.015 55.300 -0.097 0.000 0.826 42 M CB 1.907 34.471 32.600 -0.059 0.000 1.743 42 M HN 0.860 nan 8.290 nan 0.000 0.460 43 K N 0.576 121.006 120.400 0.050 0.000 2.167 43 K HA 0.303 4.623 4.320 -0.000 0.000 0.203 43 K C 0.741 177.288 176.600 -0.089 0.000 1.052 43 K CA 1.448 57.728 56.287 -0.011 0.000 0.956 43 K CB -0.577 31.926 32.500 0.005 0.000 0.735 43 K HN 0.870 nan 8.250 nan 0.000 0.451 44 G N -1.604 107.132 108.800 -0.106 0.000 2.601 44 G HA2 0.547 4.507 3.960 -0.000 0.000 0.317 44 G HA3 0.547 4.507 3.960 -0.000 0.000 0.317 44 G C -0.728 173.991 174.900 -0.303 0.000 1.246 44 G CA -0.670 44.170 45.100 -0.434 0.000 1.012 44 G HN 0.257 nan 8.290 nan 0.000 0.494 45 Y N -1.170 118.786 120.300 -0.573 0.000 2.295 45 Y HA 0.637 5.187 4.550 -0.000 0.000 0.331 45 Y C 0.751 176.504 175.900 -0.245 0.000 1.311 45 Y CA -0.008 57.794 58.100 -0.498 0.000 1.430 45 Y CB 1.260 39.071 38.460 -1.081 0.000 1.339 45 Y HN 0.116 nan 8.280 nan 0.000 0.552 46 I N 1.950 122.691 120.570 0.286 0.000 2.649 46 I HA 0.224 4.394 4.170 -0.000 0.000 0.289 46 I C -1.544 174.910 176.117 0.561 0.000 1.222 46 I CA -0.496 61.103 61.300 0.498 0.000 1.046 46 I CB 1.892 40.174 38.000 0.470 0.000 1.272 46 I HN 0.299 nan 8.210 nan 0.000 0.425 47 L N 6.024 127.634 121.223 0.646 0.000 2.307 47 L HA 0.516 4.856 4.340 -0.000 0.000 0.284 47 L C -0.356 176.900 176.870 0.643 0.000 1.023 47 L CA -0.489 54.708 54.840 0.594 0.000 0.810 47 L CB 1.746 44.160 42.059 0.591 0.000 1.231 47 L HN 0.531 nan 8.230 nan 0.000 0.423 48 N N 3.891 122.889 118.700 0.496 0.000 2.354 48 N HA 0.425 5.165 4.740 -0.000 0.000 0.287 48 N C -1.783 173.809 175.510 0.136 0.000 1.016 48 N CA -0.489 52.760 53.050 0.331 0.000 0.871 48 N CB 2.343 40.924 38.487 0.156 0.000 1.299 48 N HN 0.394 nan 8.380 nan 0.000 0.482 49 L N 2.849 124.004 121.223 -0.114 0.000 2.349 49 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 49 L C -0.637 176.167 176.870 -0.111 0.000 0.996 49 L CA -0.211 54.414 54.840 -0.359 0.000 0.825 49 L CB 1.650 42.992 42.059 -1.195 0.000 1.243 49 L HN 0.379 nan 8.230 nan 0.000 0.412 50 T N 6.582 121.157 114.554 0.036 0.000 2.749 50 T HA 0.337 4.687 4.350 -0.000 0.000 0.295 50 T C 1.377 176.121 174.700 0.073 0.000 0.936 50 T CA 0.059 62.256 62.100 0.161 0.000 1.060 50 T CB 0.448 69.559 68.868 0.406 0.000 0.904 50 T HN 0.672 nan 8.240 nan 0.000 0.500 51 I N 0.299 120.906 120.570 0.060 0.000 2.899 51 I HA 0.450 4.620 4.170 -0.000 0.000 0.257 51 I C 1.169 177.308 176.117 0.036 0.000 1.115 51 I CA -0.521 60.799 61.300 0.034 0.000 1.451 51 I CB 0.027 38.042 38.000 0.026 0.000 1.251 51 I HN 0.373 nan 8.210 nan 0.000 0.456 52 R N 1.961 122.494 120.500 0.055 0.000 2.387 52 R HA 0.705 5.045 4.340 -0.000 0.000 0.314 52 R C 0.432 176.791 176.300 0.098 0.000 0.958 52 R CA -0.101 55.975 56.100 -0.040 0.000 0.846 52 R CB -0.150 29.917 30.300 -0.388 0.000 1.147 52 R HN 0.925 nan 8.270 nan 0.000 0.447 53 G N 0.740 109.580 108.800 0.067 0.000 2.525 53 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 53 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 53 G C -0.290 174.707 174.900 0.162 0.000 1.238 53 G CA 0.301 45.469 45.100 0.114 0.000 0.926 53 G HN 0.975 nan 8.290 nan 0.000 0.574 54 Q N -0.669 119.213 119.800 0.136 0.000 2.451 54 Q HA 0.636 4.976 4.340 -0.000 0.000 0.281 54 Q C 0.169 175.987 176.000 -0.304 0.000 1.099 54 Q CA -0.425 55.365 55.803 -0.020 0.000 0.806 54 Q CB 2.229 30.877 28.738 -0.150 0.000 1.419 54 Q HN 1.274 nan 8.270 nan 0.000 0.427 55 G N -0.406 107.959 108.800 -0.726 0.000 2.949 55 G HA2 0.692 4.652 3.960 -0.000 0.000 0.285 55 G HA3 0.692 4.652 3.960 -0.000 0.000 0.285 55 G C -1.775 172.691 174.900 -0.723 0.000 1.395 55 G CA -0.525 43.685 45.100 -1.484 0.000 0.901 55 G HN 0.397 nan 8.290 nan 0.000 0.519 56 V N -0.080 119.425 119.914 -0.682 0.000 2.789 56 V HA 0.584 4.704 4.120 -0.000 0.000 0.300 56 V C -0.723 175.382 176.094 0.018 0.000 1.184 56 V CA -0.551 61.626 62.300 -0.205 0.000 0.930 56 V CB 1.494 33.285 31.823 -0.053 0.000 1.041 56 V HN 1.178 nan 8.190 nan 0.000 0.430 57 V N 4.167 124.215 119.914 0.225 0.000 2.837 57 V HA 0.757 4.877 4.120 -0.000 0.000 0.310 57 V C -0.224 176.168 176.094 0.496 0.000 1.059 57 V CA -0.772 61.812 62.300 0.474 0.000 1.004 57 V CB 1.556 33.761 31.823 0.635 0.000 1.045 57 V HN 0.943 nan 8.190 nan 0.000 0.465 58 K N 1.837 122.540 120.400 0.506 0.000 2.477 58 K HA 0.566 4.886 4.320 -0.000 0.000 0.255 58 K C -1.245 175.466 176.600 0.184 0.000 0.952 58 K CA -0.778 55.706 56.287 0.328 0.000 0.826 58 K CB 2.156 34.924 32.500 0.447 0.000 1.331 58 K HN 0.763 nan 8.250 nan 0.000 0.437 59 N N 2.297 120.867 118.700 -0.216 0.000 2.905 59 N HA 0.001 4.741 4.740 -0.000 0.000 0.255 59 N C -1.433 173.877 175.510 -0.334 0.000 1.199 59 N CA -0.106 52.757 53.050 -0.312 0.000 0.911 59 N CB 1.141 39.274 38.487 -0.591 0.000 1.550 59 N HN 0.750 nan 8.380 nan 0.000 0.599 60 Q N 1.810 121.498 119.800 -0.187 0.000 2.447 60 Q HA -0.248 4.092 4.340 -0.000 0.000 0.348 60 Q C 0.961 176.873 176.000 -0.147 0.000 1.421 60 Q CA 1.359 57.072 55.803 -0.149 0.000 0.978 60 Q CB -1.406 27.258 28.738 -0.124 0.000 1.191 60 Q HN 1.084 nan 8.270 nan 0.000 0.371 61 G N -0.043 108.683 108.800 -0.123 0.000 2.435 61 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.245 61 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.245 61 G C 0.224 175.064 174.900 -0.099 0.000 1.073 61 G CA 0.485 45.529 45.100 -0.093 0.000 0.638 61 G HN 0.431 nan 8.290 nan 0.000 0.521 62 R N 1.501 121.891 120.500 -0.183 0.000 2.438 62 R HA 0.556 4.896 4.340 -0.000 0.000 0.287 62 R C 0.059 176.284 176.300 -0.125 0.000 1.077 62 R CA 0.236 56.221 56.100 -0.191 0.000 1.034 62 R CB 0.608 30.687 30.300 -0.368 0.000 0.993 62 R HN 0.499 nan 8.270 nan 0.000 0.459 63 E N 1.776 122.024 120.200 0.079 0.000 2.312 63 E HA 0.405 4.755 4.350 -0.000 0.000 0.267 63 E C -1.504 175.334 176.600 0.396 0.000 0.894 63 E CA -0.824 55.703 56.400 0.212 0.000 0.773 63 E CB 2.318 32.081 29.700 0.104 0.000 1.241 63 E HN 0.261 nan 8.360 nan 0.000 0.432 64 F N 1.207 121.300 119.950 0.239 0.000 2.588 64 F HA 0.317 4.844 4.527 -0.000 0.000 0.314 64 F C -1.653 174.187 175.800 0.067 0.000 1.134 64 F CA -0.719 57.359 58.000 0.131 0.000 0.961 64 F CB 1.258 40.307 39.000 0.082 0.000 1.239 64 F HN 0.173 nan 8.300 nan 0.000 0.448 65 V N 4.958 124.333 119.914 -0.899 0.000 2.383 65 V HA 0.298 4.418 4.120 -0.000 0.000 0.275 65 V C -0.242 175.307 176.094 -0.908 0.000 1.036 65 V CA -0.731 61.184 62.300 -0.641 0.000 0.889 65 V CB 0.872 32.506 31.823 -0.316 0.000 0.985 65 V HN 0.969 nan 8.190 nan 0.000 0.459 66 C N 3.730 122.773 119.300 -0.429 0.000 2.281 66 C HA 0.954 5.414 4.460 -0.000 0.000 0.325 66 C C 0.499 175.472 174.990 -0.029 0.000 1.282 66 C CA -0.888 58.069 59.018 -0.101 0.000 1.640 66 C CB -0.069 27.776 27.740 0.175 0.000 2.288 66 C HN 1.056 nan 8.230 nan 0.000 0.507 67 R N 2.533 123.048 120.500 0.024 0.000 2.608 67 R HA 0.896 5.236 4.340 -0.000 0.000 0.255 67 R C -3.063 173.290 176.300 0.087 0.000 1.086 67 R CA -1.800 54.321 56.100 0.034 0.000 1.125 67 R CB -1.108 29.188 30.300 -0.007 0.000 1.193 67 R HN 0.671 nan 8.270 nan 0.000 0.553 68 P HA 0.149 nan 4.420 nan 0.000 0.261 68 P C 0.601 177.910 177.300 0.015 0.000 1.183 68 P CA 2.148 65.279 63.100 0.052 0.000 0.761 68 P CB 0.850 32.567 31.700 0.028 0.000 0.785 69 G N 1.854 110.649 108.800 -0.007 0.000 2.159 69 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.227 69 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.227 69 G C -0.278 174.553 174.900 -0.114 0.000 0.986 69 G CA -0.478 44.587 45.100 -0.058 0.000 0.651 69 G HN 0.486 nan 8.290 nan 0.000 0.523 70 D N 0.292 120.666 120.400 -0.044 0.000 2.177 70 D HA 0.594 5.234 4.640 -0.000 0.000 0.247 70 D C 0.016 176.295 176.300 -0.034 0.000 1.063 70 D CA -0.032 53.929 54.000 -0.065 0.000 0.867 70 D CB 1.610 42.524 40.800 0.190 0.000 1.168 70 D HN 0.100 nan 8.370 nan 0.000 0.445 71 I N 2.601 123.123 120.570 -0.080 0.000 2.362 71 I HA 0.205 4.375 4.170 -0.000 0.000 0.289 71 I C -0.585 175.718 176.117 0.311 0.000 0.994 71 I CA -0.512 60.889 61.300 0.169 0.000 1.158 71 I CB 1.314 39.536 38.000 0.370 0.000 1.315 71 I HN 0.063 nan 8.210 nan 0.000 0.451 72 L N 6.777 128.211 121.223 0.351 0.000 2.329 72 L HA 0.586 4.926 4.340 -0.000 0.000 0.279 72 L C -0.680 176.342 176.870 0.253 0.000 1.014 72 L CA -0.586 54.452 54.840 0.329 0.000 0.814 72 L CB 1.602 43.906 42.059 0.407 0.000 1.257 72 L HN 0.388 nan 8.230 nan 0.000 0.424 73 L N 3.046 124.240 121.223 -0.048 0.000 2.317 73 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 73 L C -1.420 175.338 176.870 -0.187 0.000 1.024 73 L CA 0.129 54.870 54.840 -0.167 0.000 0.810 73 L CB 0.979 42.605 42.059 -0.723 0.000 1.240 73 L HN 0.312 nan 8.230 nan 0.000 0.427 74 F N 5.913 125.890 119.950 0.044 0.000 2.443 74 F HA 0.523 5.050 4.527 -0.000 0.000 0.369 74 F C -2.108 173.723 175.800 0.052 0.000 1.090 74 F CA -2.080 55.965 58.000 0.075 0.000 1.129 74 F CB 0.897 39.926 39.000 0.047 0.000 1.367 74 F HN 0.408 nan 8.300 nan 0.000 0.465 75 P HA 0.093 nan 4.420 nan 0.000 0.270 75 P C -2.530 174.596 177.300 -0.290 0.000 1.223 75 P CA -0.984 61.934 63.100 -0.303 0.000 0.785 75 P CB 0.163 31.790 31.700 -0.122 0.000 0.923 76 P HA 0.021 nan 4.420 nan 0.000 0.265 76 P C 0.999 178.228 177.300 -0.118 0.000 1.193 76 P CA 1.504 64.431 63.100 -0.288 0.000 0.765 76 P CB 0.008 31.503 31.700 -0.342 0.000 0.823 77 G N 1.536 110.307 108.800 -0.049 0.000 2.267 77 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 77 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 77 G C 0.397 175.330 174.900 0.056 0.000 0.998 77 G CA 0.297 45.389 45.100 -0.013 0.000 0.620 77 G HN 0.623 nan 8.290 nan 0.000 0.529 78 E N 0.583 120.857 120.200 0.123 0.000 2.415 78 E HA 0.425 4.775 4.350 -0.000 0.000 0.262 78 E C 0.635 177.456 176.600 0.369 0.000 1.038 78 E CA -0.528 56.007 56.400 0.225 0.000 0.921 78 E CB 0.151 30.004 29.700 0.255 0.000 0.950 78 E HN 0.271 nan 8.360 nan 0.000 0.438 79 I N 4.133 124.903 120.570 0.333 0.000 2.618 79 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 79 I C 0.113 176.592 176.117 0.605 0.000 1.146 79 I CA 0.811 62.322 61.300 0.353 0.000 1.425 79 I CB 0.298 38.435 38.000 0.229 0.000 1.383 79 I HN 0.440 nan 8.210 nan 0.000 0.562 80 H N 5.826 125.046 119.070 0.250 0.000 2.638 80 H HA 0.308 4.864 4.556 -0.000 0.000 0.303 80 H C -1.004 174.327 175.328 0.005 0.000 1.034 80 H CA -0.557 55.586 56.048 0.158 0.000 1.225 80 H CB 0.684 30.403 29.762 -0.072 0.000 1.394 80 H HN 0.501 nan 8.280 nan 0.000 0.477 81 H N 4.155 123.244 119.070 0.032 0.000 3.021 81 H HA 0.181 4.737 4.556 -0.000 0.000 0.293 81 H C -1.704 173.731 175.328 0.178 0.000 1.244 81 H CA -0.581 55.479 56.048 0.020 0.000 1.596 81 H CB 0.039 29.884 29.762 0.139 0.000 1.720 81 H HN 0.542 nan 8.280 nan 0.000 0.537 82 Y N 1.257 121.608 120.300 0.085 0.000 2.638 82 Y HA 0.864 5.414 4.550 -0.000 0.000 0.335 82 Y C -0.241 175.444 175.900 -0.359 0.000 1.155 82 Y CA -1.008 57.078 58.100 -0.022 0.000 1.046 82 Y CB 1.037 39.516 38.460 0.032 0.000 1.303 82 Y HN 0.644 nan 8.280 nan 0.000 0.460 83 G N 0.373 108.674 108.800 -0.831 0.000 2.506 83 G HA2 0.433 4.393 3.960 -0.000 0.000 0.292 83 G HA3 0.433 4.393 3.960 -0.000 0.000 0.292 83 G C -1.964 172.235 174.900 -1.168 0.000 1.425 83 G CA -1.494 42.780 45.100 -1.377 0.000 0.788 83 G HN 0.864 nan 8.290 nan 0.000 0.490 84 R N -0.010 120.178 120.500 -0.520 0.000 2.697 84 R HA 0.057 4.397 4.340 -0.000 0.000 0.265 84 R C -0.286 175.918 176.300 -0.160 0.000 1.009 84 R CA -0.364 55.630 56.100 -0.177 0.000 1.099 84 R CB 0.202 30.563 30.300 0.101 0.000 0.965 84 R HN 0.610 nan 8.270 nan 0.000 0.428 85 H N 6.043 125.009 119.070 -0.174 0.000 2.742 85 H HA 0.101 4.657 4.556 -0.000 0.000 0.302 85 H C -1.627 173.720 175.328 0.031 0.000 1.069 85 H CA -2.136 53.875 56.048 -0.062 0.000 1.446 85 H CB 1.581 31.270 29.762 -0.122 0.000 1.462 85 H HN 0.523 nan 8.280 nan 0.000 0.499 86 P HA -0.191 nan 4.420 nan 0.000 0.220 86 P C 0.203 177.636 177.300 0.222 0.000 1.142 86 P CA 1.378 64.561 63.100 0.140 0.000 0.801 86 P CB 0.354 32.065 31.700 0.018 0.000 0.764 87 E N -1.249 119.212 120.200 0.434 0.000 2.501 87 E HA 0.335 4.685 4.350 -0.000 0.000 0.200 87 E C 0.315 176.970 176.600 0.091 0.000 1.016 87 E CA -0.388 56.135 56.400 0.205 0.000 0.921 87 E CB 0.582 30.373 29.700 0.152 0.000 1.034 87 E HN 0.154 nan 8.360 nan 0.000 0.468 88 A N 0.770 123.667 122.820 0.129 0.000 2.288 88 A HA 0.558 4.878 4.320 -0.000 0.000 0.320 88 A C 1.197 178.842 177.584 0.102 0.000 1.217 88 A CA -0.237 51.841 52.037 0.068 0.000 0.840 88 A CB 0.740 19.781 19.000 0.067 0.000 1.179 88 A HN 0.272 nan 8.150 nan 0.000 0.504 89 R N 0.861 121.407 120.500 0.077 0.000 2.241 89 R HA 0.350 4.690 4.340 -0.000 0.000 0.224 89 R C 0.706 177.082 176.300 0.127 0.000 1.101 89 R CA 2.712 58.864 56.100 0.085 0.000 0.995 89 R CB -1.386 28.946 30.300 0.054 0.000 0.870 89 R HN 2.017 nan 8.270 nan 0.000 0.463 90 E N -2.906 117.390 120.200 0.161 0.000 2.409 90 E HA 0.501 4.851 4.350 -0.000 0.000 0.280 90 E C -2.017 174.811 176.600 0.380 0.000 1.079 90 E CA -0.266 56.292 56.400 0.265 0.000 0.840 90 E CB 0.126 29.996 29.700 0.283 0.000 1.309 90 E HN 0.789 nan 8.360 nan 0.000 0.447 91 W N 2.932 124.371 121.300 0.232 0.000 2.481 91 W HA 0.671 5.331 4.660 0.001 0.000 0.285 91 W C -1.935 174.798 176.519 0.357 0.000 1.017 91 W CA -1.498 55.984 57.345 0.229 0.000 1.499 91 W CB 0.314 29.848 29.460 0.122 0.000 1.381 91 W HN 0.618 nan 8.180 nan 0.000 0.390 92 Y N 6.058 126.320 120.300 -0.063 0.000 2.336 92 Y HA 0.330 4.880 4.550 -0.000 0.000 0.335 92 Y C 0.934 176.630 175.900 -0.339 0.000 1.046 92 Y CA -0.219 57.744 58.100 -0.227 0.000 1.198 92 Y CB 0.587 38.986 38.460 -0.102 0.000 1.182 92 Y HN 0.377 nan 8.280 nan 0.000 0.502 93 H N 1.420 120.254 119.070 -0.393 0.000 2.930 93 H HA 0.485 5.041 4.556 0.000 0.000 0.371 93 H C -1.585 173.668 175.328 -0.125 0.000 1.169 93 H CA -1.201 54.631 56.048 -0.360 0.000 1.157 93 H CB 1.333 30.659 29.762 -0.728 0.000 1.789 93 H HN 0.615 nan 8.280 nan 0.000 0.547 94 Q N 2.291 122.103 119.800 0.019 0.000 2.256 94 Q HA 0.303 4.643 4.340 -0.000 0.000 0.257 94 Q C -0.573 175.645 176.000 0.363 0.000 0.936 94 Q CA -0.807 55.051 55.803 0.092 0.000 0.903 94 Q CB 2.349 31.196 28.738 0.182 0.000 1.263 94 Q HN 0.676 nan 8.270 nan 0.000 0.440 95 W N 0.703 122.184 121.300 0.302 0.000 2.902 95 W HA 0.763 5.423 4.660 -0.000 0.000 0.346 95 W C -1.573 175.138 176.519 0.320 0.000 1.139 95 W CA -1.206 56.352 57.345 0.354 0.000 1.139 95 W CB 0.679 30.278 29.460 0.232 0.000 1.439 95 W HN 0.399 nan 8.180 nan 0.000 0.558 96 V N 2.973 123.261 119.914 0.624 0.000 2.532 96 V HA 0.323 4.443 4.120 -0.000 0.000 0.294 96 V C -1.944 174.638 176.094 0.812 0.000 1.036 96 V CA -0.626 61.957 62.300 0.471 0.000 0.876 96 V CB 1.451 33.343 31.823 0.115 0.000 1.012 96 V HN 0.499 nan 8.190 nan 0.000 0.432 97 Y N 9.174 129.874 120.300 0.667 0.000 2.341 97 Y HA 0.773 5.323 4.550 -0.000 0.000 0.340 97 Y C -0.595 175.581 175.900 0.461 0.000 0.997 97 Y CA -1.331 57.060 58.100 0.485 0.000 1.149 97 Y CB 1.138 39.834 38.460 0.394 0.000 1.171 97 Y HN 0.683 nan 8.280 nan 0.000 0.494 98 F N 1.684 121.603 119.950 -0.051 0.000 2.685 98 F HA 0.895 5.422 4.527 -0.000 0.000 0.315 98 F C -1.016 174.725 175.800 -0.098 0.000 1.126 98 F CA -1.571 56.392 58.000 -0.062 0.000 0.950 98 F CB 0.875 39.930 39.000 0.092 0.000 1.360 98 F HN 0.360 nan 8.300 nan 0.000 0.469 99 R N 1.826 122.374 120.500 0.080 0.000 2.310 99 R HA 0.694 5.034 4.340 -0.000 0.000 0.316 99 R C -3.122 173.216 176.300 0.063 0.000 1.004 99 R CA -1.882 54.221 56.100 0.005 0.000 0.900 99 R CB -0.454 29.802 30.300 -0.074 0.000 1.152 99 R HN 0.698 nan 8.270 nan 0.000 0.513 100 P HA 0.085 nan 4.420 nan 0.000 0.271 100 P C -0.774 176.089 177.300 -0.729 0.000 1.238 100 P CA -0.301 62.617 63.100 -0.304 0.000 0.794 100 P CB 0.809 32.452 31.700 -0.095 0.000 0.959 101 R N 0.088 119.684 120.500 -1.506 0.000 2.459 101 R HA 0.358 4.698 4.340 -0.000 0.000 0.281 101 R C 1.704 177.477 176.300 -0.878 0.000 1.050 101 R CA -0.202 55.163 56.100 -1.224 0.000 1.055 101 R CB 0.530 29.805 30.300 -1.708 0.000 1.045 101 R HN 0.505 nan 8.270 nan 0.000 0.495 102 A N 2.684 125.242 122.820 -0.436 0.000 1.909 102 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 102 A C 1.713 179.206 177.584 -0.152 0.000 1.223 102 A CA 2.158 54.096 52.037 -0.164 0.000 0.658 102 A CB -1.017 17.985 19.000 0.004 0.000 0.831 102 A HN 0.897 nan 8.150 nan 0.000 0.462 103 Y N -4.215 115.994 120.300 -0.152 0.000 2.578 103 Y HA 0.116 4.666 4.550 0.000 0.000 0.297 103 Y C 1.515 177.183 175.900 -0.386 0.000 1.176 103 Y CA -0.425 57.561 58.100 -0.190 0.000 1.315 103 Y CB -0.528 37.854 38.460 -0.130 0.000 1.031 103 Y HN 0.345 nan 8.280 nan 0.000 0.524 104 W N 0.771 121.515 121.300 -0.927 0.000 2.518 104 W HA -0.021 4.639 4.660 -0.000 0.000 0.273 104 W C 2.118 178.272 176.519 -0.608 0.000 1.247 104 W CA 0.712 57.554 57.345 -0.838 0.000 1.288 104 W CB -0.870 28.231 29.460 -0.598 0.000 1.107 104 W HN 0.286 nan 8.180 nan 0.000 0.586 105 H N 0.493 119.492 119.070 -0.118 0.000 2.394 105 H HA -0.182 4.374 4.556 -0.000 0.000 0.297 105 H C 1.654 176.944 175.328 -0.063 0.000 1.113 105 H CA 1.966 57.979 56.048 -0.057 0.000 1.277 105 H CB -0.664 29.083 29.762 -0.025 0.000 1.370 105 H HN 0.348 nan 8.280 nan 0.000 0.506 106 E N -0.216 119.916 120.200 -0.114 0.000 2.204 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 106 E C 1.172 177.839 176.600 0.112 0.000 0.990 106 E CA 0.615 56.976 56.400 -0.064 0.000 0.821 106 E CB -0.063 29.529 29.700 -0.179 0.000 0.750 106 E HN 0.570 nan 8.360 nan 0.000 0.477 107 W N 0.146 121.529 121.300 0.138 0.000 3.330 107 W HA 0.265 4.925 4.660 -0.000 0.000 0.348 107 W C 0.979 177.654 176.519 0.260 0.000 1.205 107 W CA -0.095 57.322 57.345 0.120 0.000 1.841 107 W CB -0.237 29.227 29.460 0.007 0.000 1.084 107 W HN 0.024 nan 8.180 nan 0.000 0.665 108 L N 0.607 122.059 121.223 0.382 0.000 2.808 108 L HA 0.198 4.538 4.340 -0.000 0.000 0.246 108 L C 0.977 178.039 176.870 0.321 0.000 1.153 108 L CA 0.063 55.075 54.840 0.286 0.000 0.956 108 L CB -0.201 41.928 42.059 0.118 0.000 1.270 108 L HN -0.224 nan 8.230 nan 0.000 0.528 109 N N 0.781 119.723 118.700 0.404 0.000 3.245 109 N HA 0.022 4.762 4.740 -0.000 0.000 0.296 109 N C -0.909 174.853 175.510 0.421 0.000 1.254 109 N CA -0.168 53.076 53.050 0.323 0.000 1.190 109 N CB 0.152 38.772 38.487 0.222 0.000 1.460 109 N HN 0.064 nan 8.380 nan 0.000 0.538 110 W N 1.938 123.285 121.300 0.077 0.000 2.251 110 W HA 0.319 4.979 4.660 -0.000 0.000 0.329 110 W C -1.572 174.973 176.519 0.044 0.000 1.234 110 W CA -2.317 55.057 57.345 0.050 0.000 1.228 110 W CB -0.547 28.943 29.460 0.051 0.000 1.135 110 W HN 0.249 nan 8.180 nan 0.000 0.576 111 P HA 0.071 nan 4.420 nan 0.000 0.271 111 P C -0.394 176.986 177.300 0.133 0.000 1.233 111 P CA -0.078 63.114 63.100 0.152 0.000 0.764 111 P CB 0.653 32.422 31.700 0.115 0.000 0.825 112 S N 2.771 118.503 115.700 0.052 0.000 2.537 112 S HA 0.255 4.725 4.470 -0.000 0.000 0.275 112 S C 1.599 176.089 174.600 -0.183 0.000 1.272 112 S CA -0.857 57.307 58.200 -0.060 0.000 1.050 112 S CB 0.579 63.750 63.200 -0.049 0.000 0.961 112 S HN 0.475 nan 8.310 nan 0.000 0.496 113 I N -0.516 119.790 120.570 -0.440 0.000 2.567 113 I HA 0.143 4.313 4.170 -0.000 0.000 0.257 113 I C 0.002 175.900 176.117 -0.365 0.000 1.184 113 I CA 0.431 61.347 61.300 -0.640 0.000 1.451 113 I CB -0.862 36.388 38.000 -1.250 0.000 1.089 113 I HN 0.635 nan 8.210 nan 0.000 0.441 114 F N -1.992 117.893 119.950 -0.107 0.000 2.843 114 F HA 0.717 5.243 4.527 -0.000 0.000 0.323 114 F C 0.044 175.826 175.800 -0.030 0.000 1.142 114 F CA -1.479 56.491 58.000 -0.049 0.000 0.925 114 F CB -0.075 38.910 39.000 -0.026 0.000 1.277 114 F HN 0.065 nan 8.300 nan 0.000 0.446 115 A N 1.361 124.368 122.820 0.311 0.000 5.308 115 A HA -0.362 3.958 4.320 -0.000 0.000 0.321 115 A C 0.574 178.226 177.584 0.113 0.000 1.849 115 A CA 1.739 53.895 52.037 0.197 0.000 0.713 115 A CB -1.946 17.206 19.000 0.253 0.000 1.360 115 A HN 1.464 nan 8.150 nan 0.000 0.384 116 N N -0.824 117.929 118.700 0.088 0.000 2.497 116 N HA 0.337 5.077 4.740 -0.000 0.000 0.284 116 N C -0.899 174.587 175.510 -0.040 0.000 1.459 116 N CA 0.460 53.530 53.050 0.033 0.000 0.899 116 N CB 0.322 38.833 38.487 0.040 0.000 1.316 116 N HN 0.579 nan 8.380 nan 0.000 0.500 117 T N 0.235 114.716 114.554 -0.121 0.000 2.910 117 T HA 0.256 4.606 4.350 -0.000 0.000 0.323 117 T C 0.688 175.223 174.700 -0.276 0.000 1.091 117 T CA -0.475 61.418 62.100 -0.345 0.000 0.960 117 T CB 0.891 69.448 68.868 -0.518 0.000 1.024 117 T HN 0.273 nan 8.240 nan 0.000 0.509 118 G N 2.263 110.973 108.800 -0.150 0.000 2.491 118 G HA2 0.437 4.397 3.960 -0.000 0.000 0.238 118 G HA3 0.437 4.397 3.960 -0.000 0.000 0.238 118 G C -0.925 174.133 174.900 0.262 0.000 1.277 118 G CA -0.144 45.025 45.100 0.114 0.000 0.851 118 G HN 0.614 nan 8.290 nan 0.000 0.573 119 F N 1.718 121.821 119.950 0.254 0.000 2.581 119 F HA 0.691 5.218 4.527 0.001 0.000 0.311 119 F C -1.880 174.093 175.800 0.289 0.000 1.113 119 F CA -1.603 56.517 58.000 0.200 0.000 0.935 119 F CB 2.162 41.074 39.000 -0.146 0.000 1.232 119 F HN 0.431 nan 8.300 nan 0.000 0.445 120 F N 6.779 126.215 119.950 -0.856 0.000 2.607 120 F HA 0.508 5.035 4.527 0.000 0.000 0.322 120 F C -1.542 173.660 175.800 -0.997 0.000 1.176 120 F CA -0.734 56.748 58.000 -0.863 0.000 0.977 120 F CB 1.297 39.760 39.000 -0.896 0.000 1.242 120 F HN 0.608 nan 8.300 nan 0.000 0.465 121 R N 7.308 126.999 120.500 -1.349 0.000 2.310 121 R HA 0.526 4.866 4.340 -0.000 0.000 0.316 121 R C -2.748 172.928 176.300 -1.041 0.000 1.004 121 R CA -1.743 53.774 56.100 -0.973 0.000 0.900 121 R CB 1.032 31.135 30.300 -0.329 0.000 1.152 121 R HN 0.369 nan 8.270 nan 0.000 0.513 122 P HA -0.063 nan 4.420 nan 0.000 0.265 122 P C -0.930 176.162 177.300 -0.347 0.000 1.187 122 P CA 0.061 62.702 63.100 -0.764 0.000 0.766 122 P CB 0.540 31.980 31.700 -0.432 0.000 0.820 123 D N 0.558 120.812 120.400 -0.243 0.000 2.362 123 D HA 0.136 4.776 4.640 -0.000 0.000 0.238 123 D C 1.542 177.766 176.300 -0.126 0.000 1.212 123 D CA 0.134 54.015 54.000 -0.199 0.000 0.902 123 D CB 0.080 40.720 40.800 -0.267 0.000 1.180 123 D HN 0.377 nan 8.370 nan 0.000 0.445 124 E N 0.475 120.619 120.200 -0.093 0.000 2.187 124 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 124 E C 2.086 178.679 176.600 -0.012 0.000 1.004 124 E CA 2.107 58.479 56.400 -0.046 0.000 0.813 124 E CB -1.059 28.618 29.700 -0.038 0.000 0.736 124 E HN 0.686 nan 8.360 nan 0.000 0.468 125 A N -0.890 121.914 122.820 -0.027 0.000 2.123 125 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 125 A C 1.914 179.635 177.584 0.227 0.000 1.152 125 A CA 1.263 53.334 52.037 0.056 0.000 0.728 125 A CB -0.370 18.648 19.000 0.030 0.000 0.814 125 A HN 0.732 nan 8.150 nan 0.000 0.464 126 H N -2.387 116.723 119.070 0.067 0.000 2.654 126 H HA 0.105 4.661 4.556 0.000 0.000 0.264 126 H C 2.703 178.155 175.328 0.208 0.000 0.954 126 H CA 0.502 56.641 56.048 0.152 0.000 1.199 126 H CB 0.288 30.220 29.762 0.285 0.000 1.446 126 H HN 0.618 nan 8.280 nan 0.000 0.516 127 Q N 1.808 121.738 119.800 0.217 0.000 2.096 127 Q HA -0.145 4.195 4.340 -0.000 0.000 0.208 127 Q C -0.485 175.602 176.000 0.144 0.000 0.993 127 Q CA 1.992 57.877 55.803 0.135 0.000 0.862 127 Q CB -2.071 26.687 28.738 0.033 0.000 0.915 127 Q HN 0.425 nan 8.270 nan 0.000 0.416 128 P HA -0.168 nan 4.420 nan 0.000 0.214 128 P C 1.627 178.965 177.300 0.063 0.000 1.163 128 P CA 2.731 65.872 63.100 0.068 0.000 0.883 128 P CB -0.520 31.206 31.700 0.044 0.000 0.788 129 H N -1.589 117.502 119.070 0.036 0.000 2.267 129 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 129 H C 1.934 177.235 175.328 -0.045 0.000 1.080 129 H CA 2.052 58.060 56.048 -0.068 0.000 1.278 129 H CB -1.876 27.759 29.762 -0.212 0.000 1.365 129 H HN 0.025 nan 8.280 nan 0.000 0.489 130 F N 1.466 121.448 119.950 0.053 0.000 2.095 130 F HA -0.192 4.335 4.527 0.000 0.000 0.298 130 F C 3.043 178.920 175.800 0.129 0.000 1.104 130 F CA 2.072 60.134 58.000 0.103 0.000 1.232 130 F CB -0.527 38.551 39.000 0.131 0.000 0.987 130 F HN 0.333 nan 8.300 nan 0.000 0.475 131 S N -0.835 115.024 115.700 0.265 0.000 2.419 131 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 131 S C 1.629 176.329 174.600 0.167 0.000 1.016 131 S CA 1.547 59.844 58.200 0.163 0.000 0.974 131 S CB -0.439 62.807 63.200 0.078 0.000 0.786 131 S HN 0.464 nan 8.310 nan 0.000 0.492 132 D N 1.035 121.509 120.400 0.123 0.000 2.120 132 D HA 0.040 4.680 4.640 -0.000 0.000 0.202 132 D C 1.900 178.251 176.300 0.085 0.000 0.972 132 D CA 0.537 54.585 54.000 0.080 0.000 0.837 132 D CB -0.222 40.594 40.800 0.028 0.000 0.989 132 D HN 0.214 nan 8.370 nan 0.000 0.469 133 L N -0.405 120.860 121.223 0.070 0.000 2.012 133 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 133 L C 2.131 179.059 176.870 0.096 0.000 1.073 133 L CA 1.195 56.055 54.840 0.034 0.000 0.748 133 L CB -0.384 41.663 42.059 -0.020 0.000 0.891 133 L HN 0.138 nan 8.230 nan 0.000 0.431 134 F N 0.535 120.519 119.950 0.057 0.000 2.126 134 F HA -0.182 4.345 4.527 0.000 0.000 0.299 134 F C 2.217 178.032 175.800 0.024 0.000 1.096 134 F CA 1.653 59.692 58.000 0.066 0.000 1.255 134 F CB -0.685 38.386 39.000 0.118 0.000 0.997 134 F HN 0.083 nan 8.300 nan 0.000 0.479 135 G N -1.020 107.948 108.800 0.279 0.000 2.432 135 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 135 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 135 G C 1.481 176.416 174.900 0.058 0.000 1.135 135 G CA 0.697 45.891 45.100 0.157 0.000 0.767 135 G HN 0.434 nan 8.290 nan 0.000 0.550 136 Q N -0.388 119.429 119.800 0.029 0.000 2.172 136 Q HA 0.116 4.456 4.340 -0.000 0.000 0.200 136 Q C 2.554 178.527 176.000 -0.045 0.000 0.964 136 Q CA 0.529 56.325 55.803 -0.011 0.000 0.855 136 Q CB -0.093 28.634 28.738 -0.019 0.000 0.918 136 Q HN 0.514 nan 8.270 nan 0.000 0.444 137 I N 0.704 121.221 120.570 -0.089 0.000 2.226 137 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 137 I C 1.970 178.002 176.117 -0.141 0.000 1.100 137 I CA 0.776 61.983 61.300 -0.156 0.000 1.374 137 I CB -0.260 37.547 38.000 -0.322 0.000 1.057 137 I HN 0.237 nan 8.210 nan 0.000 0.413 138 I N 0.956 121.450 120.570 -0.126 0.000 2.226 138 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 138 I C 2.054 178.120 176.117 -0.084 0.000 1.100 138 I CA 1.859 63.087 61.300 -0.120 0.000 1.374 138 I CB -1.598 36.362 38.000 -0.067 0.000 1.057 138 I HN 0.392 nan 8.210 nan 0.000 0.413 139 N N 1.005 119.676 118.700 -0.049 0.000 2.142 139 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 139 N C 2.012 177.506 175.510 -0.026 0.000 1.023 139 N CA 1.169 54.200 53.050 -0.033 0.000 0.852 139 N CB -0.100 38.376 38.487 -0.018 0.000 0.998 139 N HN 0.319 nan 8.380 nan 0.000 0.424 140 A N 1.192 123.997 122.820 -0.025 0.000 1.877 140 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 140 A C 2.379 179.965 177.584 0.003 0.000 1.186 140 A CA 1.796 53.830 52.037 -0.006 0.000 0.620 140 A CB -1.318 17.678 19.000 -0.007 0.000 0.822 140 A HN 0.389 nan 8.150 nan 0.000 0.443 141 G N -1.213 107.579 108.800 -0.013 0.000 2.479 141 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.220 141 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.220 141 G C 1.423 176.339 174.900 0.026 0.000 1.115 141 G CA 0.965 46.073 45.100 0.014 0.000 0.757 141 G HN 0.661 nan 8.290 nan 0.000 0.560 142 Q N -0.092 119.701 119.800 -0.012 0.000 2.247 142 Q HA 0.217 4.557 4.340 -0.000 0.000 0.211 142 Q C 1.352 177.338 176.000 -0.023 0.000 0.861 142 Q CA -0.235 55.556 55.803 -0.020 0.000 0.949 142 Q CB 1.039 29.750 28.738 -0.046 0.000 1.115 142 Q HN 0.340 nan 8.270 nan 0.000 0.507 143 G N 0.398 109.193 108.800 -0.009 0.000 2.569 143 G HA2 0.231 4.191 3.960 -0.000 0.000 0.249 143 G HA3 0.231 4.191 3.960 -0.000 0.000 0.249 143 G C 0.587 175.479 174.900 -0.013 0.000 1.216 143 G CA 0.380 45.475 45.100 -0.007 0.000 0.845 143 G HN 0.298 nan 8.290 nan 0.000 0.568 144 E N 0.236 120.425 120.200 -0.017 0.000 2.415 144 E HA 0.321 4.671 4.350 -0.000 0.000 0.197 144 E C 1.519 178.110 176.600 -0.015 0.000 1.007 144 E CA 0.328 56.712 56.400 -0.027 0.000 0.890 144 E CB -0.372 29.309 29.700 -0.032 0.000 0.891 144 E HN 1.030 nan 8.360 nan 0.000 0.496 145 G N 0.340 109.142 108.800 0.004 0.000 2.368 145 G HA2 0.043 4.003 3.960 -0.000 0.000 0.233 145 G HA3 0.043 4.003 3.960 -0.000 0.000 0.233 145 G C 0.879 175.774 174.900 -0.009 0.000 1.267 145 G CA 0.220 45.331 45.100 0.019 0.000 0.873 145 G HN 0.342 nan 8.290 nan 0.000 0.539 146 R N 1.339 121.806 120.500 -0.055 0.000 2.159 146 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 146 R C 0.654 176.743 176.300 -0.352 0.000 1.131 146 R CA 1.323 57.294 56.100 -0.215 0.000 0.982 146 R CB -0.128 29.983 30.300 -0.314 0.000 0.868 146 R HN 0.700 nan 8.270 nan 0.000 0.453 147 Y N -0.158 120.151 120.300 0.015 0.000 2.485 147 Y HA 0.228 4.778 4.550 -0.000 0.000 0.260 147 Y C 2.074 177.984 175.900 0.016 0.000 1.173 147 Y CA -0.096 58.013 58.100 0.014 0.000 1.252 147 Y CB 0.665 39.130 38.460 0.008 0.000 1.123 147 Y HN 0.019 nan 8.280 nan 0.000 0.524 148 S N 0.148 115.908 115.700 0.100 0.000 2.359 148 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 148 S C 2.012 176.656 174.600 0.073 0.000 1.035 148 S CA 1.789 60.033 58.200 0.074 0.000 1.018 148 S CB -0.146 63.081 63.200 0.044 0.000 0.876 148 S HN 0.628 nan 8.310 nan 0.000 0.448 149 E N 0.936 121.181 120.200 0.074 0.000 2.077 149 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 149 E C 1.961 178.610 176.600 0.081 0.000 0.989 149 E CA 0.805 57.257 56.400 0.087 0.000 0.800 149 E CB -0.169 29.595 29.700 0.107 0.000 0.746 149 E HN 0.429 nan 8.360 nan 0.000 0.452 150 L N 0.612 121.888 121.223 0.087 0.000 2.131 150 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 150 L C 2.531 179.457 176.870 0.093 0.000 1.092 150 L CA 0.632 55.528 54.840 0.093 0.000 0.759 150 L CB -0.245 41.905 42.059 0.151 0.000 0.903 150 L HN 0.270 nan 8.230 nan 0.000 0.435 151 L N -0.676 120.601 121.223 0.091 0.000 2.072 151 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 151 L C 2.856 179.748 176.870 0.036 0.000 1.079 151 L CA 1.081 55.956 54.840 0.059 0.000 0.752 151 L CB -0.513 41.577 42.059 0.051 0.000 0.906 151 L HN 0.235 nan 8.230 nan 0.000 0.436 152 A N 0.269 123.109 122.820 0.033 0.000 1.908 152 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 152 A C 2.165 179.759 177.584 0.017 0.000 1.181 152 A CA 1.564 53.603 52.037 0.003 0.000 0.627 152 A CB -0.682 18.324 19.000 0.009 0.000 0.818 152 A HN 0.369 nan 8.150 nan 0.000 0.445 153 I N -0.285 120.331 120.570 0.077 0.000 2.179 153 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 153 I C 2.481 178.727 176.117 0.215 0.000 1.088 153 I CA 1.885 63.289 61.300 0.174 0.000 1.357 153 I CB -0.502 37.575 38.000 0.129 0.000 1.051 153 I HN 0.524 nan 8.210 nan 0.000 0.409 154 N N 1.320 120.100 118.700 0.134 0.000 2.084 154 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 154 N C 1.872 177.387 175.510 0.009 0.000 1.030 154 N CA 1.465 54.578 53.050 0.105 0.000 0.849 154 N CB -0.200 38.328 38.487 0.068 0.000 1.012 154 N HN 0.229 nan 8.380 nan 0.000 0.423 155 L N -0.293 120.914 121.223 -0.026 0.000 2.093 155 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 155 L C 2.227 179.009 176.870 -0.145 0.000 1.085 155 L CA 0.492 55.284 54.840 -0.081 0.000 0.755 155 L CB -0.546 41.469 42.059 -0.074 0.000 0.904 155 L HN 0.323 nan 8.230 nan 0.000 0.435 156 L N 0.377 121.497 121.223 -0.173 0.000 2.017 156 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 156 L C 2.431 179.025 176.870 -0.460 0.000 1.073 156 L CA 1.930 56.582 54.840 -0.313 0.000 0.745 156 L CB -0.715 41.136 42.059 -0.347 0.000 0.894 156 L HN 0.300 nan 8.230 nan 0.000 0.432 157 E N -1.095 118.803 120.200 -0.503 0.000 2.118 157 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 157 E C 2.197 178.562 176.600 -0.392 0.000 0.992 157 E CA 1.428 57.435 56.400 -0.656 0.000 0.804 157 E CB -0.222 29.331 29.700 -0.244 0.000 0.741 157 E HN 0.730 nan 8.360 nan 0.000 0.458 158 Q N 0.457 120.108 119.800 -0.247 0.000 2.084 158 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 158 Q C 2.447 178.316 176.000 -0.218 0.000 0.978 158 Q CA 1.230 56.902 55.803 -0.218 0.000 0.844 158 Q CB -0.102 28.541 28.738 -0.159 0.000 0.898 158 Q HN 0.431 nan 8.270 nan 0.000 0.426 159 L N 0.463 121.586 121.223 -0.167 0.000 2.012 159 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 159 L C 2.288 179.156 176.870 -0.003 0.000 1.073 159 L CA 1.161 55.985 54.840 -0.025 0.000 0.748 159 L CB -0.256 41.838 42.059 0.059 0.000 0.891 159 L HN 0.320 nan 8.230 nan 0.000 0.431 160 L N -0.715 120.427 121.223 -0.134 0.000 1.970 160 L HA -0.311 4.029 4.340 -0.000 0.000 0.212 160 L C 2.580 179.279 176.870 -0.285 0.000 1.071 160 L CA 1.620 56.384 54.840 -0.128 0.000 0.751 160 L CB -0.744 41.209 42.059 -0.176 0.000 0.889 160 L HN 0.325 nan 8.230 nan 0.000 0.432 161 L N -0.709 120.230 121.223 -0.473 0.000 2.043 161 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 161 L C 3.009 179.661 176.870 -0.364 0.000 1.075 161 L CA 1.109 55.586 54.840 -0.605 0.000 0.752 161 L CB -0.555 41.144 42.059 -0.600 0.000 0.891 161 L HN 0.298 nan 8.230 nan 0.000 0.432 162 R N -0.223 120.131 120.500 -0.243 0.000 2.081 162 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 162 R C 2.213 178.513 176.300 0.001 0.000 1.131 162 R CA 1.234 57.231 56.100 -0.171 0.000 0.960 162 R CB -0.730 29.388 30.300 -0.303 0.000 0.856 162 R HN 0.405 nan 8.270 nan 0.000 0.436 163 R N 0.365 120.871 120.500 0.011 0.000 2.091 163 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 163 R C 2.122 178.203 176.300 -0.365 0.000 1.136 163 R CA 1.457 57.361 56.100 -0.327 0.000 0.959 163 R CB -0.076 29.690 30.300 -0.890 0.000 0.856 163 R HN 0.028 nan 8.270 nan 0.000 0.437 164 M N 0.545 119.956 119.600 -0.315 0.000 2.108 164 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 164 M C 2.535 178.739 176.300 -0.161 0.000 1.066 164 M CA 2.408 57.560 55.300 -0.247 0.000 1.107 164 M CB -1.255 31.168 32.600 -0.295 0.000 1.356 164 M HN 0.442 nan 8.290 nan 0.000 0.406 165 E N -0.175 119.938 120.200 -0.145 0.000 2.230 165 E HA 0.217 4.567 4.350 -0.000 0.000 0.192 165 E C 2.159 178.751 176.600 -0.012 0.000 0.987 165 E CA 1.103 57.453 56.400 -0.083 0.000 0.841 165 E CB -0.710 28.927 29.700 -0.105 0.000 0.783 165 E HN 0.597 nan 8.360 nan 0.000 0.481 166 A N 0.682 123.523 122.820 0.034 0.000 1.969 166 A HA 0.226 4.546 4.320 -0.000 0.000 0.218 166 A C 2.569 180.241 177.584 0.147 0.000 1.169 166 A CA 1.978 54.135 52.037 0.201 0.000 0.635 166 A CB -0.663 18.600 19.000 0.439 0.000 0.810 166 A HN 1.201 nan 8.150 nan 0.000 0.445 167 I N -1.042 119.538 120.570 0.017 0.000 3.444 167 I HA 0.103 4.273 4.170 -0.000 0.000 0.287 167 I C 0.589 176.710 176.117 0.006 0.000 1.302 167 I CA 0.700 61.998 61.300 -0.002 0.000 1.368 167 I CB -1.900 36.038 38.000 -0.104 0.000 1.048 167 I HN 0.525 nan 8.210 nan 0.000 0.487 168 N N 0.000 118.710 118.700 0.016 0.000 1.763 168 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 168 N CA 0.000 53.058 53.050 0.013 0.000 0.885 168 N CB 0.000 38.500 38.487 0.022 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667