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 2aua_1_A DATA FIRST_RESID -11 DATA SEQUENCE LGTENLYXXX XXXNETEFYA YHIVTRKKXH IGQXIPFNKN QHNTLYHFFF DATA SEQUENCE EREQLNANGE DGIQILNNHY KNDELHINNE NAKVVISYXD QTIRAARETI DATA SEQUENCE VEXVRLQEFP EYPSRLSCLY AAKSYEDALK WKALFDSYNR EVLQIVKLRV DATA SEQUENCE IGSSFEGDGN LLPKEDGIPF SQKIEQARKY WKGNXXNELP ELLINGEIEV DATA SEQUENCE VEIIDDF 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 -11 L HA 0.000 nan 4.340 nan 0.000 0.249 -11 L C 0.000 176.868 176.870 -0.004 0.000 1.165 -11 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 -11 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 -10 G N 0.952 109.749 108.800 -0.004 0.000 2.196 -10 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.268 -10 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.268 -10 G C 0.429 175.327 174.900 -0.004 0.000 0.975 -10 G CA 1.121 46.219 45.100 -0.004 0.000 0.648 -10 G HN 0.698 nan 8.290 nan 0.000 0.538 -9 T N -1.184 113.368 114.554 -0.004 0.000 2.912 -9 T HA 0.600 4.950 4.350 -0.001 0.000 0.280 -9 T C 1.298 175.995 174.700 -0.005 0.000 0.989 -9 T CA 0.376 62.473 62.100 -0.005 0.000 0.995 -9 T CB 1.415 70.280 68.868 -0.005 0.000 1.077 -9 T HN 0.273 nan 8.240 nan 0.000 0.531 -8 E N 0.616 120.813 120.200 -0.005 0.000 2.121 -8 E HA 0.077 4.427 4.350 -0.001 0.000 0.194 -8 E C 0.006 176.603 176.600 -0.006 0.000 0.940 -8 E CA 0.057 56.454 56.400 -0.006 0.000 0.884 -8 E CB 0.093 29.790 29.700 -0.006 0.000 0.874 -8 E HN 0.703 nan 8.360 nan 0.000 0.471 -7 N N 1.880 120.576 118.700 -0.007 0.000 2.663 -7 N HA 0.082 4.821 4.740 -0.001 0.000 0.250 -7 N C 0.398 175.904 175.510 -0.007 0.000 1.129 -7 N CA 0.121 53.167 53.050 -0.007 0.000 0.995 -7 N CB 0.475 38.957 38.487 -0.008 0.000 1.324 -7 N HN 0.098 nan 8.380 nan 0.000 0.512 -6 L N 0.434 121.653 121.223 -0.007 0.000 2.240 -6 L HA 0.059 4.398 4.340 -0.001 0.000 0.211 -6 L C 0.965 177.831 176.870 -0.007 0.000 1.106 -6 L CA 1.067 55.903 54.840 -0.007 0.000 0.793 -6 L CB -0.382 41.673 42.059 -0.006 0.000 0.927 -6 L HN 0.695 nan 8.230 nan 0.000 0.446 3 E N 1.470 121.702 120.200 0.054 0.000 2.244 3 E HA 0.457 4.806 4.350 -0.001 0.000 0.260 3 E C -1.002 175.648 176.600 0.083 0.000 0.884 3 E CA -0.514 55.931 56.400 0.076 0.000 0.777 3 E CB 2.113 31.843 29.700 0.050 0.000 1.197 3 E HN 0.373 nan 8.360 nan 0.000 0.416 4 T N -0.076 114.564 114.554 0.144 0.000 2.949 4 T HA 0.486 4.836 4.350 -0.001 0.000 0.287 4 T C 0.028 174.835 174.700 0.177 0.000 1.034 4 T CA -1.012 61.181 62.100 0.155 0.000 1.018 4 T CB 1.464 70.434 68.868 0.170 0.000 1.135 4 T HN 0.222 nan 8.240 nan 0.000 0.532 5 E N 0.693 120.955 120.200 0.103 0.000 2.175 5 E HA 0.602 4.952 4.350 -0.001 0.000 0.278 5 E C -0.961 175.678 176.600 0.065 0.000 0.969 5 E CA -0.697 55.690 56.400 -0.022 0.000 0.796 5 E CB 1.048 30.698 29.700 -0.083 0.000 1.104 5 E HN 0.645 nan 8.360 nan 0.000 0.395 6 F N -0.135 119.722 119.950 -0.154 0.000 2.741 6 F HA 0.456 4.982 4.527 -0.001 0.000 0.311 6 F C -1.783 173.924 175.800 -0.155 0.000 1.149 6 F CA -1.358 56.546 58.000 -0.160 0.000 0.930 6 F CB 0.629 39.608 39.000 -0.035 0.000 1.312 6 F HN 0.184 nan 8.300 nan 0.000 0.450 7 Y N 1.508 121.904 120.300 0.161 0.000 2.376 7 Y HA 0.834 5.383 4.550 -0.001 0.000 0.325 7 Y C 0.405 176.391 175.900 0.143 0.000 1.199 7 Y CA -0.490 57.612 58.100 0.002 0.000 1.206 7 Y CB 1.589 40.031 38.460 -0.030 0.000 1.229 7 Y HN 1.019 nan 8.280 nan 0.000 0.480 8 A N 1.180 124.050 122.820 0.083 0.000 2.593 8 A HA 0.820 5.140 4.320 -0.001 0.000 0.290 8 A C -2.296 175.126 177.584 -0.270 0.000 1.126 8 A CA -0.771 51.337 52.037 0.118 0.000 0.695 8 A CB 1.037 20.208 19.000 0.285 0.000 1.290 8 A HN 0.590 nan 8.150 nan 0.000 0.414 9 Y N -0.229 120.197 120.300 0.210 0.000 2.393 9 Y HA 0.652 5.202 4.550 -0.001 0.000 0.341 9 Y C -0.029 176.006 175.900 0.225 0.000 0.988 9 Y CA -0.192 58.028 58.100 0.199 0.000 1.078 9 Y CB 2.041 40.629 38.460 0.212 0.000 1.203 9 Y HN 0.883 nan 8.280 nan 0.000 0.453 10 H N 2.330 121.509 119.070 0.181 0.000 2.759 10 H HA 0.571 5.126 4.556 -0.001 0.000 0.354 10 H C -1.511 173.870 175.328 0.088 0.000 1.074 10 H CA -0.723 55.389 56.048 0.108 0.000 1.226 10 H CB 1.072 30.877 29.762 0.071 0.000 1.648 10 H HN 0.671 nan 8.280 nan 0.000 0.529 11 I N 6.007 126.277 120.570 -0.500 0.000 2.312 11 I HA 0.166 4.335 4.170 -0.001 0.000 0.291 11 I C -0.297 175.478 176.117 -0.571 0.000 1.031 11 I CA -0.811 60.229 61.300 -0.433 0.000 1.293 11 I CB 1.105 38.783 38.000 -0.538 0.000 1.403 11 I HN 0.324 nan 8.210 nan 0.000 0.484 12 V N 6.153 125.928 119.914 -0.232 0.000 2.461 12 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 12 V C 0.999 177.094 176.094 0.001 0.000 1.047 12 V CA -0.001 62.260 62.300 -0.066 0.000 0.955 12 V CB 1.059 32.918 31.823 0.060 0.000 0.988 12 V HN 0.952 nan 8.190 nan 0.000 0.471 13 T N 1.498 116.081 114.554 0.048 0.000 3.075 13 T HA 0.115 4.464 4.350 -0.001 0.000 0.251 13 T C 1.584 176.336 174.700 0.086 0.000 0.979 13 T CA -0.365 61.787 62.100 0.086 0.000 1.033 13 T CB 0.185 69.136 68.868 0.139 0.000 1.104 13 T HN 0.416 nan 8.240 nan 0.000 0.473 14 R N 2.142 122.697 120.500 0.092 0.000 2.078 14 R HA 0.287 4.626 4.340 -0.001 0.000 0.224 14 R C 0.425 176.771 176.300 0.077 0.000 1.149 14 R CA 0.932 57.081 56.100 0.082 0.000 0.916 14 R CB -0.357 29.998 30.300 0.092 0.000 0.821 14 R HN 0.375 nan 8.270 nan 0.000 0.434 15 K N 1.157 121.608 120.400 0.085 0.000 2.468 15 K HA 0.313 4.633 4.320 -0.001 0.000 0.252 15 K C -0.429 176.222 176.600 0.086 0.000 0.932 15 K CA -0.584 55.750 56.287 0.079 0.000 0.794 15 K CB 2.979 35.521 32.500 0.071 0.000 1.241 15 K HN -0.035 nan 8.250 nan 0.000 0.428 19 I N 1.524 122.142 120.570 0.080 0.000 2.683 19 I HA 0.189 4.359 4.170 -0.001 0.000 0.286 19 I C 1.461 177.615 176.117 0.063 0.000 1.175 19 I CA 2.161 63.477 61.300 0.026 0.000 1.429 19 I CB 0.481 38.495 38.000 0.024 0.000 1.371 19 I HN 1.040 nan 8.210 nan 0.000 0.569 20 G N 3.882 112.681 108.800 -0.001 0.000 2.176 20 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.232 20 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.232 20 G C 0.179 175.069 174.900 -0.017 0.000 0.986 20 G CA 0.094 45.204 45.100 0.017 0.000 0.643 20 G HN 0.632 nan 8.290 nan 0.000 0.522 24 P HA 0.405 nan 4.420 nan 0.000 0.292 24 P C -0.637 176.343 177.300 -0.533 0.000 1.326 24 P CA -0.080 62.844 63.100 -0.293 0.000 0.787 24 P CB 0.213 31.776 31.700 -0.229 0.000 0.903 25 F N 2.836 122.760 119.950 -0.043 0.000 2.623 25 F HA 0.215 4.741 4.527 -0.001 0.000 0.361 25 F C 1.215 176.996 175.800 -0.033 0.000 1.469 25 F CA -0.378 57.600 58.000 -0.037 0.000 1.126 25 F CB 0.415 39.399 39.000 -0.026 0.000 1.221 25 F HN 0.217 nan 8.300 nan 0.000 0.536 26 N N -0.191 118.542 118.700 0.055 0.000 2.227 26 N HA 0.039 4.778 4.740 -0.001 0.000 0.196 26 N C 0.369 175.882 175.510 0.005 0.000 1.142 26 N CA 0.075 53.145 53.050 0.033 0.000 0.887 26 N CB 0.201 38.689 38.487 0.003 0.000 1.022 26 N HN 0.276 nan 8.380 nan 0.000 0.500 27 K N 0.889 121.278 120.400 -0.019 0.000 2.896 27 K HA 0.256 4.576 4.320 -0.001 0.000 0.210 27 K C -0.722 175.841 176.600 -0.062 0.000 1.116 27 K CA -0.270 55.991 56.287 -0.043 0.000 1.050 27 K CB -0.082 32.381 32.500 -0.061 0.000 0.812 27 K HN 0.125 nan 8.250 nan 0.000 0.462 28 N N 1.116 119.801 118.700 -0.025 0.000 2.747 28 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 28 N C -0.984 174.441 175.510 -0.142 0.000 1.107 28 N CA 0.170 53.188 53.050 -0.053 0.000 0.707 28 N CB -0.995 37.439 38.487 -0.088 0.000 1.054 28 N HN 0.291 nan 8.380 nan 0.000 0.555 29 Q N 0.782 120.543 119.800 -0.064 0.000 2.315 29 Q HA 0.119 4.459 4.340 -0.001 0.000 0.289 29 Q C -0.035 175.976 176.000 0.019 0.000 1.044 29 Q CA 0.652 56.380 55.803 -0.125 0.000 0.920 29 Q CB 0.304 28.924 28.738 -0.196 0.000 1.214 29 Q HN 0.371 nan 8.270 nan 0.000 0.392 30 H N 1.267 120.334 119.070 -0.005 0.000 2.732 30 H HA 0.125 4.680 4.556 -0.001 0.000 0.351 30 H C 0.241 175.716 175.328 0.244 0.000 1.090 30 H CA -0.615 55.411 56.048 -0.037 0.000 1.431 30 H CB 0.661 30.262 29.762 -0.269 0.000 1.447 30 H HN 0.676 nan 8.280 nan 0.000 0.582 31 N N 0.392 119.358 118.700 0.445 0.000 2.604 31 N HA 0.082 4.822 4.740 -0.001 0.000 0.297 31 N C 0.658 176.406 175.510 0.396 0.000 1.266 31 N CA -0.749 52.568 53.050 0.445 0.000 0.961 31 N CB 0.008 38.682 38.487 0.312 0.000 1.166 31 N HN 0.440 nan 8.380 nan 0.000 0.601 32 T N -0.143 114.606 114.554 0.326 0.000 2.788 32 T HA -0.113 4.237 4.350 -0.001 0.000 0.268 32 T C 1.601 176.474 174.700 0.288 0.000 1.044 32 T CA 1.062 63.328 62.100 0.276 0.000 1.139 32 T CB -0.363 68.615 68.868 0.183 0.000 0.867 32 T HN 0.427 nan 8.240 nan 0.000 0.454 33 L N 0.112 121.500 121.223 0.275 0.000 2.046 33 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 33 L C 2.149 179.284 176.870 0.442 0.000 1.077 33 L CA 1.646 56.669 54.840 0.306 0.000 0.747 33 L CB -0.621 41.619 42.059 0.302 0.000 0.896 33 L HN 0.299 nan 8.230 nan 0.000 0.432 34 Y N -0.685 119.781 120.300 0.278 0.000 2.097 34 Y HA -0.357 4.193 4.550 -0.001 0.000 0.282 34 Y C 2.855 178.905 175.900 0.250 0.000 1.152 34 Y CA 2.298 60.503 58.100 0.175 0.000 1.136 34 Y CB -0.564 37.870 38.460 -0.042 0.000 0.975 34 Y HN 0.404 nan 8.280 nan 0.000 0.498 35 H N -0.856 118.412 119.070 0.329 0.000 2.353 35 H HA -0.258 4.297 4.556 -0.001 0.000 0.298 35 H C 2.112 177.489 175.328 0.081 0.000 1.103 35 H CA 2.121 58.286 56.048 0.196 0.000 1.293 35 H CB -0.655 29.241 29.762 0.222 0.000 1.372 35 H HN 0.508 nan 8.280 nan 0.000 0.501 36 F N 0.147 120.046 119.950 -0.085 0.000 2.163 36 F HA -0.132 4.394 4.527 -0.001 0.000 0.297 36 F C 1.737 177.287 175.800 -0.416 0.000 1.094 36 F CA 1.280 59.085 58.000 -0.325 0.000 1.290 36 F CB -0.353 38.378 39.000 -0.449 0.000 1.017 36 F HN 0.039 nan 8.300 nan 0.000 0.483 37 F N -1.957 118.046 119.950 0.090 0.000 2.619 37 F HA 0.103 4.630 4.527 -0.001 0.000 0.293 37 F C 1.517 177.112 175.800 -0.342 0.000 1.119 37 F CA 0.454 58.390 58.000 -0.107 0.000 1.445 37 F CB -0.611 38.390 39.000 0.002 0.000 1.119 37 F HN -0.119 nan 8.300 nan 0.000 0.573 38 F N -0.322 119.454 119.950 -0.290 0.000 2.582 38 F HA 0.135 4.662 4.527 -0.001 0.000 0.290 38 F C 1.936 177.503 175.800 -0.388 0.000 1.115 38 F CA 0.493 58.223 58.000 -0.451 0.000 1.445 38 F CB -0.283 38.125 39.000 -0.986 0.000 1.126 38 F HN -0.084 nan 8.300 nan 0.000 0.574 39 E N -0.443 119.603 120.200 -0.257 0.000 2.290 39 E HA 0.119 4.469 4.350 -0.001 0.000 0.199 39 E C 0.658 177.094 176.600 -0.274 0.000 0.912 39 E CA -0.115 56.145 56.400 -0.233 0.000 0.924 39 E CB 0.314 29.892 29.700 -0.203 0.000 0.901 39 E HN 0.138 nan 8.360 nan 0.000 0.487 40 R N 1.704 121.952 120.500 -0.421 0.000 2.738 40 R HA 0.161 4.500 4.340 -0.001 0.000 0.268 40 R C 0.302 176.451 176.300 -0.252 0.000 1.062 40 R CA 0.465 56.345 56.100 -0.366 0.000 1.158 40 R CB 0.359 30.337 30.300 -0.537 0.000 1.046 40 R HN 0.193 nan 8.270 nan 0.000 0.493 41 E N 0.140 120.235 120.200 -0.175 0.000 2.423 41 E HA 0.204 4.554 4.350 -0.001 0.000 0.280 41 E C -1.460 175.098 176.600 -0.070 0.000 1.030 41 E CA -1.065 55.277 56.400 -0.097 0.000 0.812 41 E CB 1.461 31.140 29.700 -0.035 0.000 1.313 41 E HN 0.262 nan 8.360 nan 0.000 0.456 42 Q N 1.329 121.114 119.800 -0.025 0.000 2.353 42 Q HA 0.568 4.907 4.340 -0.001 0.000 0.268 42 Q C -0.773 175.229 176.000 0.003 0.000 1.045 42 Q CA -0.687 55.108 55.803 -0.014 0.000 0.811 42 Q CB 2.563 31.296 28.738 -0.008 0.000 1.305 42 Q HN 0.542 nan 8.270 nan 0.000 0.447 43 L N 1.659 122.879 121.223 -0.004 0.000 2.333 43 L HA 0.475 4.814 4.340 -0.001 0.000 0.263 43 L C 0.270 177.138 176.870 -0.002 0.000 1.014 43 L CA -1.236 53.599 54.840 -0.007 0.000 0.820 43 L CB 1.594 43.647 42.059 -0.010 0.000 1.352 43 L HN 0.627 nan 8.230 nan 0.000 0.421 44 N N 0.857 119.556 118.700 -0.001 0.000 2.327 44 N HA 0.147 4.886 4.740 -0.001 0.000 0.257 44 N C 0.768 176.281 175.510 0.005 0.000 1.281 44 N CA 0.095 53.148 53.050 0.004 0.000 0.942 44 N CB 0.420 38.914 38.487 0.011 0.000 1.199 44 N HN 0.681 nan 8.380 nan 0.000 0.532 45 A N -0.601 122.223 122.820 0.008 0.000 2.076 45 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 45 A C 1.280 178.869 177.584 0.007 0.000 1.160 45 A CA 1.273 53.314 52.037 0.008 0.000 0.653 45 A CB -0.738 18.267 19.000 0.009 0.000 0.801 45 A HN 0.700 nan 8.150 nan 0.000 0.455 46 N N -1.122 117.583 118.700 0.009 0.000 2.336 46 N HA 0.202 4.941 4.740 -0.001 0.000 0.189 46 N C 1.002 176.513 175.510 0.002 0.000 1.113 46 N CA 0.970 54.025 53.050 0.007 0.000 0.858 46 N CB 0.452 38.946 38.487 0.011 0.000 0.970 46 N HN 0.601 nan 8.380 nan 0.000 0.471 47 G N 0.803 109.603 108.800 -0.000 0.000 2.132 47 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.228 47 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.228 47 G C -0.391 174.501 174.900 -0.013 0.000 1.000 47 G CA -0.225 44.871 45.100 -0.006 0.000 0.693 47 G HN 0.389 nan 8.290 nan 0.000 0.515 48 E N 0.802 120.995 120.200 -0.013 0.000 2.231 48 E HA 0.495 4.845 4.350 -0.001 0.000 0.277 48 E C 0.010 176.583 176.600 -0.046 0.000 0.999 48 E CA -0.407 55.977 56.400 -0.026 0.000 0.827 48 E CB 1.026 30.720 29.700 -0.011 0.000 1.101 48 E HN 0.496 nan 8.360 nan 0.000 0.393 49 D N 0.726 121.072 120.400 -0.090 0.000 2.432 49 D HA 0.187 4.826 4.640 -0.001 0.000 0.258 49 D C 1.198 177.360 176.300 -0.230 0.000 1.146 49 D CA -0.654 53.255 54.000 -0.153 0.000 1.015 49 D CB 0.480 41.157 40.800 -0.206 0.000 1.107 49 D HN 0.412 nan 8.370 nan 0.000 0.529 50 G N -0.159 108.420 108.800 -0.367 0.000 2.469 50 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.219 50 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.219 50 G C 1.373 176.063 174.900 -0.350 0.000 1.150 50 G CA 0.709 45.614 45.100 -0.326 0.000 0.763 50 G HN 0.504 nan 8.290 nan 0.000 0.561 51 I N 0.589 120.810 120.570 -0.582 0.000 2.226 51 I HA -0.164 4.005 4.170 -0.001 0.000 0.245 51 I C 2.731 178.752 176.117 -0.160 0.000 1.100 51 I CA 1.592 62.703 61.300 -0.316 0.000 1.374 51 I CB -0.972 36.842 38.000 -0.310 0.000 1.057 51 I HN 0.263 nan 8.210 nan 0.000 0.413 52 Q N 1.354 121.061 119.800 -0.156 0.000 2.050 52 Q HA -0.137 4.203 4.340 -0.001 0.000 0.202 52 Q C 2.144 178.132 176.000 -0.021 0.000 0.980 52 Q CA 1.710 57.467 55.803 -0.077 0.000 0.840 52 Q CB -0.300 28.394 28.738 -0.074 0.000 0.898 52 Q HN 0.499 nan 8.270 nan 0.000 0.424 53 I N -0.218 120.352 120.570 0.001 0.000 2.179 53 I HA -0.292 3.878 4.170 -0.001 0.000 0.242 53 I C 2.146 178.389 176.117 0.210 0.000 1.088 53 I CA 0.960 62.340 61.300 0.132 0.000 1.357 53 I CB -0.308 37.739 38.000 0.079 0.000 1.051 53 I HN 0.230 nan 8.210 nan 0.000 0.409 54 L N 0.469 121.739 121.223 0.077 0.000 2.012 54 L HA -0.260 4.079 4.340 -0.001 0.000 0.210 54 L C 2.110 179.041 176.870 0.101 0.000 1.073 54 L CA 2.016 56.902 54.840 0.076 0.000 0.748 54 L CB -0.649 41.411 42.059 0.001 0.000 0.891 54 L HN 0.330 nan 8.230 nan 0.000 0.431 55 N N -0.700 118.032 118.700 0.053 0.000 2.270 55 N HA -0.140 4.600 4.740 -0.001 0.000 0.181 55 N C 1.447 176.982 175.510 0.041 0.000 1.016 55 N CA 0.700 53.786 53.050 0.061 0.000 0.870 55 N CB -0.024 38.473 38.487 0.018 0.000 0.979 55 N HN 0.276 nan 8.380 nan 0.000 0.431 56 N N 0.302 118.994 118.700 -0.013 0.000 2.309 56 N HA -0.088 4.651 4.740 -0.001 0.000 0.182 56 N C 0.732 176.072 175.510 -0.284 0.000 1.018 56 N CA 1.099 54.050 53.050 -0.164 0.000 0.876 56 N CB -0.065 38.263 38.487 -0.265 0.000 0.972 56 N HN 0.477 nan 8.380 nan 0.000 0.434 57 H N -2.412 116.688 119.070 0.050 0.000 2.648 57 H HA 0.132 4.687 4.556 -0.001 0.000 0.265 57 H C -0.404 174.982 175.328 0.097 0.000 0.961 57 H CA -0.242 55.840 56.048 0.058 0.000 1.185 57 H CB 0.160 29.955 29.762 0.056 0.000 1.449 57 H HN 0.098 nan 8.280 nan 0.000 0.523 58 Y N 2.924 123.245 120.300 0.036 0.000 2.613 58 Y HA 0.281 4.831 4.550 -0.001 0.000 0.354 58 Y C -0.698 175.187 175.900 -0.025 0.000 1.063 58 Y CA -0.687 57.413 58.100 -0.000 0.000 1.384 58 Y CB -0.435 38.022 38.460 -0.005 0.000 1.199 58 Y HN -0.072 nan 8.280 nan 0.000 0.517 59 K N 4.202 124.441 120.400 -0.268 0.000 2.543 59 K HA 0.260 4.580 4.320 -0.001 0.000 0.255 59 K C -0.672 175.761 176.600 -0.279 0.000 0.934 59 K CA -1.018 55.093 56.287 -0.294 0.000 0.810 59 K CB 1.551 33.965 32.500 -0.142 0.000 1.315 59 K HN 0.476 nan 8.250 nan 0.000 0.433 60 N N 3.286 121.822 118.700 -0.273 0.000 2.758 60 N HA -0.176 4.564 4.740 -0.001 0.000 0.248 60 N C -0.548 174.835 175.510 -0.211 0.000 1.076 60 N CA 1.666 54.599 53.050 -0.194 0.000 0.696 60 N CB -1.133 37.283 38.487 -0.118 0.000 0.979 60 N HN 1.050 nan 8.380 nan 0.000 0.550 61 D N -1.483 118.708 120.400 -0.349 0.000 2.782 61 D HA -0.272 4.368 4.640 -0.001 0.000 0.231 61 D C -0.160 176.125 176.300 -0.026 0.000 1.163 61 D CA 1.684 55.551 54.000 -0.223 0.000 0.680 61 D CB -1.101 39.664 40.800 -0.060 0.000 1.062 61 D HN 0.812 nan 8.370 nan 0.000 0.425 62 E N -0.926 119.218 120.200 -0.094 0.000 2.317 62 E HA 0.571 4.921 4.350 -0.001 0.000 0.270 62 E C -1.496 175.076 176.600 -0.046 0.000 0.885 62 E CA -1.205 55.125 56.400 -0.116 0.000 0.760 62 E CB 1.263 30.790 29.700 -0.289 0.000 1.227 62 E HN 0.085 nan 8.360 nan 0.000 0.434 63 L N 4.423 125.597 121.223 -0.081 0.000 2.401 63 L HA 0.344 4.683 4.340 -0.001 0.000 0.263 63 L C -1.764 175.121 176.870 0.025 0.000 1.004 63 L CA -0.386 54.477 54.840 0.037 0.000 0.881 63 L CB 0.831 42.949 42.059 0.099 0.000 1.219 63 L HN 0.528 nan 8.230 nan 0.000 0.441 64 H N 6.267 125.383 119.070 0.077 0.000 2.673 64 H HA 0.549 5.104 4.556 -0.001 0.000 0.293 64 H C -0.545 174.762 175.328 -0.035 0.000 1.065 64 H CA -0.363 55.702 56.048 0.027 0.000 1.236 64 H CB 0.818 30.601 29.762 0.035 0.000 1.389 64 H HN 0.466 nan 8.280 nan 0.000 0.481 65 I N 2.329 122.920 120.570 0.035 0.000 2.603 65 I HA 0.344 4.513 4.170 -0.001 0.000 0.300 65 I C 0.028 176.098 176.117 -0.078 0.000 1.017 65 I CA -0.857 60.362 61.300 -0.135 0.000 1.098 65 I CB 1.821 39.724 38.000 -0.163 0.000 1.279 65 I HN 0.344 nan 8.210 nan 0.000 0.437 66 N N 3.567 122.205 118.700 -0.103 0.000 2.357 66 N HA 0.462 5.201 4.740 -0.001 0.000 0.284 66 N C -0.531 174.948 175.510 -0.051 0.000 1.236 66 N CA -0.661 52.354 53.050 -0.059 0.000 0.774 66 N CB 1.891 40.352 38.487 -0.044 0.000 1.534 66 N HN 0.867 nan 8.380 nan 0.000 0.478 67 N N 0.610 119.291 118.700 -0.031 0.000 1.188 67 N HA -0.334 4.406 4.740 -0.001 0.000 0.128 67 N C 0.711 176.210 175.510 -0.019 0.000 0.759 67 N CA 1.525 54.562 53.050 -0.021 0.000 0.905 67 N CB -0.581 37.896 38.487 -0.016 0.000 1.156 67 N HN 0.752 nan 8.380 nan 0.000 0.553 68 E N 0.888 121.079 120.200 -0.015 0.000 2.085 68 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 68 E C 1.308 177.897 176.600 -0.017 0.000 0.994 68 E CA 1.510 57.904 56.400 -0.010 0.000 0.801 68 E CB -0.070 29.628 29.700 -0.003 0.000 0.743 68 E HN 0.317 nan 8.360 nan 0.000 0.453 69 N N 0.599 119.278 118.700 -0.034 0.000 2.069 69 N HA -0.188 4.551 4.740 -0.001 0.000 0.191 69 N C 1.678 177.153 175.510 -0.058 0.000 1.031 69 N CA 1.551 54.566 53.050 -0.058 0.000 0.852 69 N CB -0.606 37.800 38.487 -0.135 0.000 1.018 69 N HN 0.240 nan 8.380 nan 0.000 0.423 70 A N 1.062 123.846 122.820 -0.060 0.000 1.902 70 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 70 A C 2.176 179.755 177.584 -0.009 0.000 1.181 70 A CA 1.719 53.736 52.037 -0.035 0.000 0.623 70 A CB -0.541 18.441 19.000 -0.030 0.000 0.818 70 A HN 0.350 nan 8.150 nan 0.000 0.443 71 K N -0.292 120.104 120.400 -0.007 0.000 2.063 71 K HA -0.113 4.207 4.320 -0.001 0.000 0.208 71 K C 1.760 178.370 176.600 0.017 0.000 1.048 71 K CA 1.735 58.025 56.287 0.006 0.000 0.928 71 K CB -0.254 32.248 32.500 0.004 0.000 0.713 71 K HN 0.245 nan 8.250 nan 0.000 0.442 72 V N 0.598 120.521 119.914 0.015 0.000 2.427 72 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 72 V C 2.296 178.429 176.094 0.064 0.000 1.051 72 V CA 1.333 63.651 62.300 0.031 0.000 1.048 72 V CB -0.057 31.774 31.823 0.013 0.000 0.666 72 V HN 0.157 nan 8.190 nan 0.000 0.456 73 V N -0.044 119.896 119.914 0.044 0.000 2.343 73 V HA -0.225 3.895 4.120 -0.001 0.000 0.247 73 V C 2.313 178.469 176.094 0.104 0.000 1.051 73 V CA 1.757 64.101 62.300 0.073 0.000 1.036 73 V CB -0.461 31.380 31.823 0.030 0.000 0.654 73 V HN 0.381 nan 8.190 nan 0.000 0.451 74 I N 0.140 120.745 120.570 0.058 0.000 2.202 74 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 74 I C 2.570 178.711 176.117 0.040 0.000 1.091 74 I CA 1.561 62.887 61.300 0.042 0.000 1.368 74 I CB -1.361 36.653 38.000 0.023 0.000 1.058 74 I HN 0.302 nan 8.210 nan 0.000 0.410 75 S N -0.088 115.639 115.700 0.046 0.000 2.368 75 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 75 S C 1.063 175.675 174.600 0.021 0.000 1.030 75 S CA 0.628 58.846 58.200 0.030 0.000 0.999 75 S CB -0.580 62.635 63.200 0.026 0.000 0.844 75 S HN 0.404 nan 8.310 nan 0.000 0.459 79 Q N 0.807 120.542 119.800 -0.108 0.000 2.079 79 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 79 Q C 1.396 177.262 176.000 -0.223 0.000 0.974 79 Q CA 1.954 57.714 55.803 -0.071 0.000 0.840 79 Q CB 0.116 28.770 28.738 -0.139 0.000 0.898 79 Q HN 0.158 nan 8.270 nan 0.000 0.430 80 T N 0.931 115.237 114.554 -0.412 0.000 2.857 80 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 80 T C 1.655 176.180 174.700 -0.292 0.000 1.048 80 T CA 0.883 62.721 62.100 -0.436 0.000 1.139 80 T CB -0.126 68.333 68.868 -0.683 0.000 0.874 80 T HN 0.215 nan 8.240 nan 0.000 0.455 81 I N 1.201 121.626 120.570 -0.241 0.000 2.394 81 I HA -0.044 4.125 4.170 -0.001 0.000 0.251 81 I C 2.288 178.239 176.117 -0.277 0.000 1.136 81 I CA 1.276 62.461 61.300 -0.191 0.000 1.425 81 I CB -0.166 37.756 38.000 -0.131 0.000 1.079 81 I HN 0.038 nan 8.210 nan 0.000 0.425 82 R N -0.096 120.191 120.500 -0.354 0.000 2.090 82 R HA 0.020 4.359 4.340 -0.001 0.000 0.228 82 R C 2.316 178.230 176.300 -0.643 0.000 1.110 82 R CA 1.188 56.932 56.100 -0.593 0.000 0.973 82 R CB -0.517 29.248 30.300 -0.891 0.000 0.869 82 R HN 0.412 nan 8.270 nan 0.000 0.440 83 A N 1.244 123.748 122.820 -0.528 0.000 1.902 83 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 83 A C 2.347 179.674 177.584 -0.429 0.000 1.181 83 A CA 1.639 53.312 52.037 -0.607 0.000 0.623 83 A CB -0.641 17.909 19.000 -0.750 0.000 0.818 83 A HN 0.382 nan 8.150 nan 0.000 0.443 84 A N -0.142 122.491 122.820 -0.312 0.000 1.902 84 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 84 A C 2.238 179.645 177.584 -0.296 0.000 1.181 84 A CA 1.793 53.686 52.037 -0.240 0.000 0.623 84 A CB -0.558 18.330 19.000 -0.186 0.000 0.818 84 A HN 0.589 nan 8.150 nan 0.000 0.443 85 R N -0.313 120.000 120.500 -0.311 0.000 2.097 85 R HA -0.197 4.143 4.340 -0.001 0.000 0.236 85 R C 1.895 178.094 176.300 -0.169 0.000 1.135 85 R CA 1.939 57.872 56.100 -0.278 0.000 0.934 85 R CB -0.334 29.784 30.300 -0.303 0.000 0.846 85 R HN 0.471 nan 8.270 nan 0.000 0.431 86 E N -0.151 119.991 120.200 -0.098 0.000 2.153 86 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 86 E C 1.995 178.725 176.600 0.218 0.000 0.988 86 E CA 1.727 58.187 56.400 0.100 0.000 0.811 86 E CB -0.346 29.532 29.700 0.297 0.000 0.746 86 E HN 0.462 nan 8.360 nan 0.000 0.466 87 T N 1.570 116.251 114.554 0.212 0.000 2.777 87 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 87 T C 2.166 176.943 174.700 0.128 0.000 1.040 87 T CA 0.751 62.991 62.100 0.233 0.000 1.141 87 T CB -0.159 68.826 68.868 0.195 0.000 0.868 87 T HN 0.090 nan 8.240 nan 0.000 0.444 88 I N 0.882 121.461 120.570 0.015 0.000 2.179 88 I HA -0.153 4.017 4.170 -0.001 0.000 0.242 88 I C 2.473 178.649 176.117 0.098 0.000 1.088 88 I CA 0.930 62.229 61.300 -0.001 0.000 1.357 88 I CB -0.440 37.457 38.000 -0.172 0.000 1.051 88 I HN 0.071 nan 8.210 nan 0.000 0.409 89 V N 0.386 120.359 119.914 0.099 0.000 2.392 89 V HA -0.231 3.889 4.120 -0.001 0.000 0.249 89 V C 1.460 177.822 176.094 0.445 0.000 1.059 89 V CA 1.383 63.835 62.300 0.253 0.000 1.051 89 V CB -0.707 31.134 31.823 0.030 0.000 0.658 89 V HN 0.420 nan 8.190 nan 0.000 0.455 93 R N 0.521 120.962 120.500 -0.098 0.000 2.081 93 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 93 R C 2.123 178.267 176.300 -0.260 0.000 1.131 93 R CA 1.934 57.728 56.100 -0.511 0.000 0.960 93 R CB -0.163 29.678 30.300 -0.766 0.000 0.856 93 R HN 0.514 nan 8.270 nan 0.000 0.436 94 L N 0.379 121.524 121.223 -0.130 0.000 2.131 94 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 94 L C 2.595 179.399 176.870 -0.110 0.000 1.092 94 L CA 1.421 56.200 54.840 -0.101 0.000 0.759 94 L CB -0.290 41.745 42.059 -0.039 0.000 0.903 94 L HN 0.295 nan 8.230 nan 0.000 0.435 95 Q N -0.396 119.349 119.800 -0.091 0.000 2.049 95 Q HA -0.159 4.181 4.340 -0.001 0.000 0.198 95 Q C 1.497 177.371 176.000 -0.209 0.000 0.971 95 Q CA 1.499 57.239 55.803 -0.105 0.000 0.833 95 Q CB 0.212 28.919 28.738 -0.051 0.000 0.896 95 Q HN 0.534 nan 8.270 nan 0.000 0.434 96 E N -1.827 118.177 120.200 -0.327 0.000 2.536 96 E HA 0.105 4.454 4.350 -0.001 0.000 0.220 96 E C -0.445 175.503 176.600 -1.086 0.000 0.876 96 E CA -0.080 55.903 56.400 -0.694 0.000 1.190 96 E CB 0.865 30.038 29.700 -0.878 0.000 1.191 96 E HN 0.120 nan 8.360 nan 0.000 0.557 97 F N 0.799 120.536 119.950 -0.354 0.000 2.619 97 F HA 0.275 4.802 4.527 -0.001 0.000 0.382 97 F C -1.978 173.469 175.800 -0.588 0.000 1.466 97 F CA -1.649 56.034 58.000 -0.528 0.000 1.137 97 F CB 1.164 39.821 39.000 -0.571 0.000 1.205 97 F HN -0.087 nan 8.300 nan 0.000 0.525 98 P HA -0.197 nan 4.420 nan 0.000 0.228 98 P C 1.238 178.396 177.300 -0.236 0.000 1.151 98 P CA 1.346 64.297 63.100 -0.249 0.000 0.770 98 P CB 0.209 31.795 31.700 -0.189 0.000 0.786 99 E N -0.826 119.177 120.200 -0.329 0.000 2.358 99 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 99 E C 0.099 176.603 176.600 -0.161 0.000 1.010 99 E CA 0.503 56.743 56.400 -0.266 0.000 0.856 99 E CB -0.757 28.762 29.700 -0.302 0.000 0.795 99 E HN 0.232 nan 8.360 nan 0.000 0.504 100 Y N 1.718 121.951 120.300 -0.113 0.000 2.316 100 Y HA 0.389 4.939 4.550 -0.001 0.000 0.324 100 Y C -1.923 173.935 175.900 -0.070 0.000 1.267 100 Y CA -3.388 54.663 58.100 -0.082 0.000 1.311 100 Y CB -0.202 38.126 38.460 -0.220 0.000 1.267 100 Y HN -0.134 nan 8.280 nan 0.000 0.516 101 P HA 0.001 nan 4.420 nan 0.000 0.268 101 P C -0.360 177.031 177.300 0.151 0.000 1.205 101 P CA -0.117 63.065 63.100 0.136 0.000 0.771 101 P CB 0.633 32.404 31.700 0.118 0.000 0.858 102 S N 2.052 117.807 115.700 0.092 0.000 2.549 102 S HA 0.101 4.571 4.470 -0.001 0.000 0.279 102 S C 1.267 175.954 174.600 0.145 0.000 1.321 102 S CA -0.392 57.891 58.200 0.138 0.000 1.054 102 S CB 0.086 63.333 63.200 0.078 0.000 0.899 102 S HN 0.260 nan 8.310 nan 0.000 0.497 103 R N 3.089 123.745 120.500 0.260 0.000 2.285 103 R HA 0.066 4.405 4.340 -0.001 0.000 0.213 103 R C 1.147 177.580 176.300 0.222 0.000 1.068 103 R CA 0.909 57.145 56.100 0.227 0.000 1.004 103 R CB -0.226 30.244 30.300 0.284 0.000 0.873 103 R HN 0.630 nan 8.270 nan 0.000 0.467 104 L N -1.185 120.139 121.223 0.168 0.000 2.585 104 L HA 0.137 4.477 4.340 -0.001 0.000 0.226 104 L C 0.936 177.877 176.870 0.117 0.000 1.113 104 L CA 0.188 55.130 54.840 0.170 0.000 0.876 104 L CB 0.630 42.760 42.059 0.118 0.000 1.072 104 L HN -0.096 nan 8.230 nan 0.000 0.468 105 S N 0.175 115.885 115.700 0.017 0.000 2.539 105 S HA 0.346 4.816 4.470 -0.001 0.000 0.185 105 S C -0.486 173.905 174.600 -0.347 0.000 1.181 105 S CA -0.838 57.361 58.200 -0.001 0.000 1.216 105 S CB -0.236 63.010 63.200 0.076 0.000 1.476 105 S HN 0.373 nan 8.310 nan 0.000 0.395 106 C N 0.454 119.240 119.300 -0.856 0.000 3.318 106 C HA 0.851 5.311 4.460 -0.001 0.000 0.322 106 C C -1.225 173.004 174.990 -1.269 0.000 1.398 106 C CA -1.129 57.248 59.018 -1.068 0.000 1.339 106 C CB 0.306 27.731 27.740 -0.525 0.000 1.668 106 C HN 0.501 nan 8.230 nan 0.000 0.462 107 L N 1.140 121.882 121.223 -0.802 0.000 2.322 107 L HA 0.645 4.984 4.340 -0.001 0.000 0.279 107 L C -1.008 175.693 176.870 -0.283 0.000 1.036 107 L CA -0.157 54.481 54.840 -0.337 0.000 0.807 107 L CB 1.004 42.985 42.059 -0.131 0.000 1.226 107 L HN 0.757 nan 8.230 nan 0.000 0.433 108 Y N 3.790 124.086 120.300 -0.007 0.000 2.326 108 Y HA 0.695 5.244 4.550 -0.001 0.000 0.337 108 Y C 0.450 176.430 175.900 0.133 0.000 1.023 108 Y CA 0.122 58.242 58.100 0.033 0.000 1.143 108 Y CB 1.313 39.766 38.460 -0.012 0.000 1.183 108 Y HN 0.743 nan 8.280 nan 0.000 0.485 109 A N 1.741 124.672 122.820 0.185 0.000 2.524 109 A HA 0.966 5.286 4.320 -0.001 0.000 0.289 109 A C -1.456 176.234 177.584 0.175 0.000 1.248 109 A CA -0.519 51.650 52.037 0.220 0.000 0.712 109 A CB 0.849 19.986 19.000 0.229 0.000 1.312 109 A HN 0.764 nan 8.150 nan 0.000 0.441 110 A N -0.440 122.540 122.820 0.266 0.000 2.356 110 A HA 0.662 4.982 4.320 -0.001 0.000 0.323 110 A C 0.651 178.445 177.584 0.350 0.000 1.119 110 A CA 0.010 52.247 52.037 0.333 0.000 0.790 110 A CB 1.190 20.440 19.000 0.416 0.000 1.273 110 A HN 0.966 nan 8.150 nan 0.000 0.452 111 K N 0.304 120.867 120.400 0.272 0.000 2.217 111 K HA -0.007 4.313 4.320 -0.001 0.000 0.202 111 K C 0.575 177.361 176.600 0.310 0.000 1.051 111 K CA 1.586 58.020 56.287 0.246 0.000 0.952 111 K CB -0.064 32.508 32.500 0.119 0.000 0.736 111 K HN 0.832 nan 8.250 nan 0.000 0.453 112 S N -2.246 113.561 115.700 0.177 0.000 2.671 112 S HA 0.117 4.586 4.470 -0.001 0.000 0.277 112 S C 0.220 174.524 174.600 -0.494 0.000 1.165 112 S CA -0.943 57.176 58.200 -0.135 0.000 0.822 112 S CB 0.529 63.684 63.200 -0.076 0.000 1.150 112 S HN 0.171 nan 8.310 nan 0.000 0.479 113 Y N 1.117 120.768 120.300 -1.082 0.000 2.181 113 Y HA -0.027 4.523 4.550 -0.001 0.000 0.288 113 Y C 2.395 178.131 175.900 -0.273 0.000 1.146 113 Y CA 2.357 60.021 58.100 -0.727 0.000 1.164 113 Y CB -0.499 37.618 38.460 -0.572 0.000 0.982 113 Y HN 0.991 nan 8.280 nan 0.000 0.515 114 E N -0.198 119.804 120.200 -0.330 0.000 2.097 114 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 114 E C 1.600 178.049 176.600 -0.251 0.000 1.000 114 E CA 1.939 58.159 56.400 -0.300 0.000 0.804 114 E CB -0.219 29.384 29.700 -0.161 0.000 0.740 114 E HN 0.465 nan 8.360 nan 0.000 0.454 115 D N -0.002 120.301 120.400 -0.160 0.000 2.144 115 D HA -0.086 4.554 4.640 -0.001 0.000 0.200 115 D C 1.829 178.143 176.300 0.024 0.000 0.978 115 D CA 1.395 55.345 54.000 -0.083 0.000 0.833 115 D CB -0.371 40.449 40.800 0.033 0.000 0.961 115 D HN 0.347 nan 8.370 nan 0.000 0.470 116 A N 0.448 123.293 122.820 0.041 0.000 1.940 116 A HA -0.135 4.185 4.320 -0.001 0.000 0.219 116 A C 2.300 179.869 177.584 -0.026 0.000 1.176 116 A CA 0.931 53.035 52.037 0.112 0.000 0.631 116 A CB -0.757 18.328 19.000 0.143 0.000 0.814 116 A HN 0.228 nan 8.150 nan 0.000 0.446 117 L N -0.887 120.194 121.223 -0.237 0.000 2.093 117 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 117 L C 2.584 179.368 176.870 -0.144 0.000 1.085 117 L CA 1.625 56.318 54.840 -0.245 0.000 0.755 117 L CB -0.377 41.438 42.059 -0.407 0.000 0.904 117 L HN 0.386 nan 8.230 nan 0.000 0.435 118 K N -0.903 119.398 120.400 -0.165 0.000 2.057 118 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 118 K C 1.954 178.474 176.600 -0.133 0.000 1.050 118 K CA 1.617 57.789 56.287 -0.191 0.000 0.935 118 K CB -0.238 32.079 32.500 -0.304 0.000 0.715 118 K HN 0.281 nan 8.250 nan 0.000 0.439 119 W N 1.760 123.033 121.300 -0.045 0.000 2.358 119 W HA -0.189 4.470 4.660 -0.001 0.000 0.303 119 W C 2.391 178.896 176.519 -0.024 0.000 1.208 119 W CA 0.765 58.117 57.345 0.012 0.000 1.274 119 W CB 0.008 29.456 29.460 -0.019 0.000 1.138 119 W HN 0.033 nan 8.180 nan 0.000 0.515 120 K N 1.087 121.517 120.400 0.049 0.000 2.057 120 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 120 K C 1.964 178.577 176.600 0.022 0.000 1.049 120 K CA 1.960 58.187 56.287 -0.100 0.000 0.931 120 K CB -0.720 31.697 32.500 -0.138 0.000 0.714 120 K HN -0.005 nan 8.250 nan 0.000 0.440 121 A N 0.632 123.467 122.820 0.024 0.000 2.019 121 A HA -0.034 4.286 4.320 -0.001 0.000 0.219 121 A C 2.113 179.763 177.584 0.112 0.000 1.164 121 A CA 1.427 53.481 52.037 0.028 0.000 0.644 121 A CB -0.544 18.444 19.000 -0.019 0.000 0.805 121 A HN 0.335 nan 8.150 nan 0.000 0.449 122 L N -2.454 118.892 121.223 0.206 0.000 2.068 122 L HA -0.053 4.286 4.340 -0.001 0.000 0.204 122 L C 2.390 179.495 176.870 0.393 0.000 1.076 122 L CA 0.887 55.901 54.840 0.291 0.000 0.753 122 L CB -0.734 41.504 42.059 0.299 0.000 0.910 122 L HN 0.284 nan 8.230 nan 0.000 0.439 123 F N 1.280 121.309 119.950 0.132 0.000 2.091 123 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 123 F C 2.340 178.192 175.800 0.087 0.000 1.103 123 F CA 1.576 59.631 58.000 0.092 0.000 1.228 123 F CB -0.650 38.367 39.000 0.028 0.000 0.984 123 F HN 0.148 nan 8.300 nan 0.000 0.477 124 D N -0.560 119.985 120.400 0.241 0.000 2.117 124 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 124 D C 2.405 178.753 176.300 0.079 0.000 0.987 124 D CA 1.748 55.808 54.000 0.099 0.000 0.829 124 D CB -0.728 40.081 40.800 0.015 0.000 0.961 124 D HN 0.293 nan 8.370 nan 0.000 0.460 125 S N -0.958 114.801 115.700 0.097 0.000 2.507 125 S HA -0.142 4.328 4.470 -0.001 0.000 0.235 125 S C 1.519 176.057 174.600 -0.102 0.000 0.988 125 S CA 0.460 58.663 58.200 0.004 0.000 0.944 125 S CB -0.429 62.775 63.200 0.006 0.000 0.762 125 S HN 0.269 nan 8.310 nan 0.000 0.526 126 Y N 1.523 121.821 120.300 -0.003 0.000 2.467 126 Y HA 0.392 4.941 4.550 -0.001 0.000 0.250 126 Y C 0.839 176.721 175.900 -0.031 0.000 1.155 126 Y CA -0.694 57.386 58.100 -0.033 0.000 1.249 126 Y CB 0.049 38.463 38.460 -0.076 0.000 1.146 126 Y HN 0.178 nan 8.280 nan 0.000 0.524 127 N N 0.921 119.670 118.700 0.083 0.000 2.741 127 N HA -0.218 4.522 4.740 -0.001 0.000 0.250 127 N C -0.689 174.861 175.510 0.067 0.000 1.115 127 N CA 0.596 53.677 53.050 0.052 0.000 0.724 127 N CB -0.930 37.567 38.487 0.018 0.000 1.090 127 N HN 0.394 nan 8.380 nan 0.000 0.558 128 R N 1.265 121.826 120.500 0.102 0.000 2.216 128 R HA 0.171 4.511 4.340 -0.001 0.000 0.332 128 R C 0.048 176.442 176.300 0.157 0.000 1.056 128 R CA -0.427 55.732 56.100 0.098 0.000 0.901 128 R CB 0.607 30.913 30.300 0.008 0.000 1.039 128 R HN 0.089 nan 8.270 nan 0.000 0.456 129 E N 1.611 121.874 120.200 0.105 0.000 2.415 129 E HA 0.059 4.409 4.350 -0.001 0.000 0.263 129 E C -0.618 176.046 176.600 0.106 0.000 0.995 129 E CA 0.207 56.656 56.400 0.082 0.000 0.915 129 E CB 0.749 30.487 29.700 0.064 0.000 0.951 129 E HN 0.175 nan 8.360 nan 0.000 0.449 130 V N 5.115 125.050 119.914 0.036 0.000 2.487 130 V HA 0.152 4.272 4.120 -0.001 0.000 0.298 130 V C 0.738 176.902 176.094 0.115 0.000 1.028 130 V CA -0.447 61.857 62.300 0.008 0.000 0.860 130 V CB 1.345 33.061 31.823 -0.178 0.000 0.991 130 V HN 0.675 nan 8.190 nan 0.000 0.427 131 L N 2.976 124.295 121.223 0.160 0.000 2.221 131 L HA 0.273 4.613 4.340 -0.001 0.000 0.202 131 L C 0.680 177.715 176.870 0.275 0.000 1.074 131 L CA 0.780 55.741 54.840 0.201 0.000 0.795 131 L CB 0.037 42.169 42.059 0.122 0.000 0.960 131 L HN 0.642 nan 8.230 nan 0.000 0.458 132 Q N -0.778 119.166 119.800 0.240 0.000 2.565 132 Q HA 0.593 4.933 4.340 -0.001 0.000 0.294 132 Q C -1.364 174.756 176.000 0.199 0.000 1.005 132 Q CA -0.642 55.251 55.803 0.150 0.000 0.771 132 Q CB 3.030 31.796 28.738 0.048 0.000 1.486 132 Q HN -0.019 nan 8.270 nan 0.000 0.422 133 I N 1.501 122.156 120.570 0.143 0.000 2.433 133 I HA 0.539 4.708 4.170 -0.001 0.000 0.292 133 I C -0.688 175.509 176.117 0.133 0.000 1.001 133 I CA -1.014 60.393 61.300 0.177 0.000 1.119 133 I CB 1.872 40.062 38.000 0.317 0.000 1.289 133 I HN 0.408 nan 8.210 nan 0.000 0.438 134 V N 2.671 122.675 119.914 0.149 0.000 2.914 134 V HA 0.617 4.736 4.120 -0.001 0.000 0.314 134 V C -0.702 175.430 176.094 0.063 0.000 1.084 134 V CA -0.927 61.427 62.300 0.090 0.000 0.963 134 V CB 1.896 33.768 31.823 0.082 0.000 1.025 134 V HN 0.730 nan 8.190 nan 0.000 0.432 135 K N 2.584 122.943 120.400 -0.069 0.000 2.159 135 K HA 0.778 5.098 4.320 -0.001 0.000 0.266 135 K C -1.447 175.029 176.600 -0.207 0.000 0.975 135 K CA -0.753 55.352 56.287 -0.303 0.000 0.865 135 K CB 1.527 33.811 32.500 -0.360 0.000 1.087 135 K HN 0.831 nan 8.250 nan 0.000 0.446 136 L N 3.389 124.479 121.223 -0.222 0.000 2.362 136 L HA 0.568 4.907 4.340 -0.001 0.000 0.271 136 L C -0.354 176.501 176.870 -0.024 0.000 1.002 136 L CA -1.075 53.702 54.840 -0.105 0.000 0.818 136 L CB 2.016 44.018 42.059 -0.095 0.000 1.298 136 L HN 0.580 nan 8.230 nan 0.000 0.420 137 R N 1.594 122.081 120.500 -0.022 0.000 2.338 137 R HA 0.707 5.046 4.340 -0.001 0.000 0.317 137 R C -1.526 174.617 176.300 -0.261 0.000 0.968 137 R CA -0.457 55.596 56.100 -0.077 0.000 0.849 137 R CB 1.588 31.876 30.300 -0.020 0.000 1.128 137 R HN 0.465 nan 8.270 nan 0.000 0.448 138 V N 6.389 125.986 119.914 -0.527 0.000 2.513 138 V HA 0.458 4.578 4.120 -0.001 0.000 0.299 138 V C -0.027 175.758 176.094 -0.515 0.000 1.035 138 V CA -0.744 61.175 62.300 -0.635 0.000 0.889 138 V CB 1.910 33.013 31.823 -1.200 0.000 0.988 138 V HN 0.715 nan 8.190 nan 0.000 0.440 139 I N 3.991 124.404 120.570 -0.262 0.000 2.464 139 I HA 0.755 4.925 4.170 -0.001 0.000 0.277 139 I C 0.650 176.746 176.117 -0.036 0.000 1.040 139 I CA 0.163 61.389 61.300 -0.123 0.000 1.153 139 I CB 1.058 39.008 38.000 -0.083 0.000 1.274 139 I HN 0.896 nan 8.210 nan 0.000 0.469 140 G N 4.097 112.935 108.800 0.064 0.000 2.600 140 G HA2 0.330 4.289 3.960 -0.001 0.000 0.103 140 G HA3 0.330 4.289 3.960 -0.001 0.000 0.103 140 G C -1.136 173.935 174.900 0.285 0.000 1.090 140 G CA 0.258 45.441 45.100 0.139 0.000 1.090 140 G HN 0.576 nan 8.290 nan 0.000 0.500 141 S N -1.029 114.855 115.700 0.307 0.000 2.627 141 S HA 0.881 5.350 4.470 -0.001 0.000 0.283 141 S C -0.467 174.294 174.600 0.267 0.000 1.127 141 S CA 0.649 59.019 58.200 0.282 0.000 0.863 141 S CB 1.709 65.021 63.200 0.186 0.000 1.121 141 S HN 2.269 nan 8.310 nan 0.000 0.479 142 S N 0.621 116.375 115.700 0.091 0.000 2.627 142 S HA 0.854 5.324 4.470 -0.001 0.000 0.283 142 S C -1.461 173.194 174.600 0.092 0.000 1.127 142 S CA -0.790 57.428 58.200 0.029 0.000 0.863 142 S CB 1.454 64.480 63.200 -0.291 0.000 1.121 142 S HN 1.359 nan 8.310 nan 0.000 0.479 143 F N 0.730 120.613 119.950 -0.112 0.000 2.573 143 F HA 0.512 5.038 4.527 -0.001 0.000 0.316 143 F C -0.958 174.715 175.800 -0.211 0.000 1.148 143 F CA -0.607 57.239 58.000 -0.256 0.000 0.940 143 F CB 1.805 40.626 39.000 -0.299 0.000 1.214 143 F HN 0.784 nan 8.300 nan 0.000 0.448 144 E N 4.108 123.704 120.200 -1.008 0.000 2.105 144 E HA 0.492 4.841 4.350 -0.001 0.000 0.285 144 E C -0.017 175.807 176.600 -1.293 0.000 1.055 144 E CA -0.412 55.496 56.400 -0.819 0.000 0.843 144 E CB 1.099 30.493 29.700 -0.510 0.000 1.067 144 E HN 0.794 nan 8.360 nan 0.000 0.398 145 G N 2.108 110.449 108.800 -0.764 0.000 2.473 145 G HA2 0.248 4.207 3.960 -0.001 0.000 0.321 145 G HA3 0.248 4.207 3.960 -0.001 0.000 0.321 145 G C -1.123 173.682 174.900 -0.157 0.000 1.200 145 G CA -0.525 44.224 45.100 -0.585 0.000 0.963 145 G HN 0.396 nan 8.290 nan 0.000 0.483 146 D N 0.308 120.654 120.400 -0.091 0.000 2.454 146 D HA 0.374 5.013 4.640 -0.001 0.000 0.225 146 D C 1.537 177.968 176.300 0.219 0.000 1.081 146 D CA -0.088 53.949 54.000 0.063 0.000 0.864 146 D CB 1.014 41.811 40.800 -0.005 0.000 1.040 146 D HN 0.364 nan 8.370 nan 0.000 0.517 147 G N 3.891 112.822 108.800 0.218 0.000 2.507 147 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.221 147 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.221 147 G C 1.459 176.392 174.900 0.056 0.000 1.119 147 G CA 0.666 45.844 45.100 0.131 0.000 0.751 147 G HN 0.544 nan 8.290 nan 0.000 0.574 148 N N 0.036 118.776 118.700 0.066 0.000 2.453 148 N HA 0.015 4.755 4.740 -0.001 0.000 0.183 148 N C 1.987 177.511 175.510 0.023 0.000 1.041 148 N CA 0.545 53.612 53.050 0.028 0.000 0.900 148 N CB -0.199 38.302 38.487 0.022 0.000 0.961 148 N HN 0.378 nan 8.380 nan 0.000 0.443 149 L N -0.380 120.885 121.223 0.069 0.000 2.509 149 L HA 0.172 4.512 4.340 -0.001 0.000 0.222 149 L C 0.422 177.305 176.870 0.021 0.000 1.123 149 L CA -0.158 54.726 54.840 0.073 0.000 0.856 149 L CB -0.150 41.980 42.059 0.118 0.000 0.985 149 L HN 0.097 nan 8.230 nan 0.000 0.456 150 L N 0.757 121.932 121.223 -0.080 0.000 2.483 150 L HA 0.095 4.435 4.340 -0.001 0.000 0.275 150 L C -1.840 174.931 176.870 -0.164 0.000 1.220 150 L CA -1.724 52.962 54.840 -0.258 0.000 0.833 150 L CB -0.291 41.535 42.059 -0.388 0.000 1.102 150 L HN -0.196 nan 8.230 nan 0.000 0.490 151 P HA 0.003 nan 4.420 nan 0.000 0.267 151 P C -0.812 176.398 177.300 -0.150 0.000 1.201 151 P CA 0.113 63.125 63.100 -0.147 0.000 0.775 151 P CB 0.441 32.032 31.700 -0.183 0.000 0.854 152 K N 1.743 122.073 120.400 -0.117 0.000 2.240 152 K HA 0.258 4.577 4.320 -0.001 0.000 0.237 152 K C 0.345 176.875 176.600 -0.116 0.000 1.027 152 K CA -0.507 55.718 56.287 -0.105 0.000 0.937 152 K CB 0.333 32.792 32.500 -0.068 0.000 1.171 152 K HN 0.284 nan 8.250 nan 0.000 0.479 153 E N 1.335 121.475 120.200 -0.100 0.000 2.320 153 E HA 0.044 4.394 4.350 -0.001 0.000 0.234 153 E C -0.712 175.850 176.600 -0.064 0.000 1.290 153 E CA -0.154 56.187 56.400 -0.099 0.000 1.545 153 E CB -0.265 29.378 29.700 -0.094 0.000 1.379 153 E HN 0.354 nan 8.360 nan 0.000 0.437 154 D N -1.671 118.697 120.400 -0.054 0.000 2.442 154 D HA 0.347 4.987 4.640 -0.001 0.000 0.254 154 D C 0.842 177.135 176.300 -0.012 0.000 1.069 154 D CA -1.325 52.658 54.000 -0.029 0.000 1.017 154 D CB 0.683 41.470 40.800 -0.022 0.000 1.172 154 D HN -0.039 nan 8.370 nan 0.000 0.561 155 G N -0.214 108.589 108.800 0.005 0.000 3.591 155 G HA2 0.332 4.291 3.960 -0.001 0.000 0.282 155 G HA3 0.332 4.291 3.960 -0.001 0.000 0.282 155 G C 0.766 175.695 174.900 0.048 0.000 1.238 155 G CA -0.555 44.563 45.100 0.031 0.000 0.993 155 G HN 0.606 nan 8.290 nan 0.000 0.542 156 I N -2.306 118.289 120.570 0.042 0.000 3.004 156 I HA 0.442 4.611 4.170 -0.001 0.000 0.287 156 I C -2.304 173.879 176.117 0.110 0.000 1.144 156 I CA -2.066 59.265 61.300 0.053 0.000 1.353 156 I CB 0.495 38.514 38.000 0.030 0.000 1.417 156 I HN -0.192 nan 8.210 nan 0.000 0.602 157 P HA 0.009 nan 4.420 nan 0.000 0.265 157 P C 0.031 177.481 177.300 0.250 0.000 1.187 157 P CA 0.113 63.306 63.100 0.155 0.000 0.766 157 P CB 0.192 31.947 31.700 0.091 0.000 0.820 158 F N 1.388 121.337 119.950 -0.001 0.000 2.154 158 F HA -0.223 4.304 4.527 -0.001 0.000 0.301 158 F C 2.484 178.294 175.800 0.017 0.000 1.087 158 F CA 2.084 60.087 58.000 0.005 0.000 1.274 158 F CB -1.514 37.490 39.000 0.007 0.000 1.009 158 F HN 0.301 nan 8.300 nan 0.000 0.485 159 S N -0.566 115.258 115.700 0.206 0.000 2.399 159 S HA -0.250 4.219 4.470 -0.001 0.000 0.231 159 S C 1.797 176.449 174.600 0.086 0.000 1.022 159 S CA 1.250 59.524 58.200 0.123 0.000 0.983 159 S CB -0.759 62.497 63.200 0.094 0.000 0.803 159 S HN 0.550 nan 8.310 nan 0.000 0.480 160 Q N 1.010 120.857 119.800 0.078 0.000 2.172 160 Q HA 0.064 4.404 4.340 -0.001 0.000 0.200 160 Q C 2.202 178.219 176.000 0.027 0.000 0.964 160 Q CA 1.018 56.851 55.803 0.050 0.000 0.855 160 Q CB -0.168 28.596 28.738 0.043 0.000 0.918 160 Q HN 0.609 nan 8.270 nan 0.000 0.444 161 K N 0.547 120.950 120.400 0.004 0.000 2.148 161 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 161 K C 1.954 178.533 176.600 -0.034 0.000 1.050 161 K CA 0.902 57.151 56.287 -0.063 0.000 0.942 161 K CB -0.015 32.369 32.500 -0.194 0.000 0.724 161 K HN 0.192 nan 8.250 nan 0.000 0.446 162 I N 1.155 121.731 120.570 0.011 0.000 2.226 162 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 162 I C 2.433 178.607 176.117 0.095 0.000 1.100 162 I CA 1.059 62.398 61.300 0.065 0.000 1.374 162 I CB -0.138 37.915 38.000 0.087 0.000 1.057 162 I HN 0.150 nan 8.210 nan 0.000 0.413 163 E N 0.729 120.976 120.200 0.079 0.000 2.077 163 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 163 E C 2.186 178.837 176.600 0.086 0.000 0.989 163 E CA 1.307 57.760 56.400 0.089 0.000 0.800 163 E CB -0.182 29.561 29.700 0.071 0.000 0.746 163 E HN 0.564 nan 8.360 nan 0.000 0.452 164 Q N -0.008 119.823 119.800 0.051 0.000 2.061 164 Q HA -0.128 4.211 4.340 -0.001 0.000 0.204 164 Q C 2.170 178.199 176.000 0.048 0.000 0.984 164 Q CA 1.641 57.464 55.803 0.033 0.000 0.846 164 Q CB -0.234 28.498 28.738 -0.011 0.000 0.902 164 Q HN 0.233 nan 8.270 nan 0.000 0.421 165 A N 1.148 123.998 122.820 0.049 0.000 1.940 165 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 165 A C 2.028 179.747 177.584 0.226 0.000 1.176 165 A CA 1.555 53.638 52.037 0.078 0.000 0.631 165 A CB -0.509 18.567 19.000 0.127 0.000 0.814 165 A HN 0.225 nan 8.150 nan 0.000 0.446 166 R N -0.133 120.529 120.500 0.271 0.000 2.083 166 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 166 R C 2.128 178.566 176.300 0.230 0.000 1.137 166 R CA 1.988 58.300 56.100 0.353 0.000 0.951 166 R CB -0.227 30.247 30.300 0.291 0.000 0.851 166 R HN 0.531 nan 8.270 nan 0.000 0.434 167 K N -0.935 119.556 120.400 0.152 0.000 2.147 167 K HA -0.214 4.106 4.320 -0.001 0.000 0.205 167 K C 1.953 178.586 176.600 0.055 0.000 1.049 167 K CA 1.501 57.847 56.287 0.099 0.000 0.936 167 K CB -0.292 32.255 32.500 0.078 0.000 0.722 167 K HN 0.250 nan 8.250 nan 0.000 0.446 168 Y N 0.084 120.317 120.300 -0.112 0.000 2.114 168 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 168 Y C 1.649 177.405 175.900 -0.239 0.000 1.143 168 Y CA 1.566 59.527 58.100 -0.232 0.000 1.135 168 Y CB -0.463 37.733 38.460 -0.440 0.000 0.980 168 Y HN 0.084 nan 8.280 nan 0.000 0.499 169 W N 0.769 121.877 121.300 -0.320 0.000 2.425 169 W HA -0.072 4.587 4.660 -0.001 0.000 0.277 169 W C 2.350 178.438 176.519 -0.719 0.000 1.231 169 W CA 1.021 57.827 57.345 -0.900 0.000 1.248 169 W CB -0.096 28.442 29.460 -1.536 0.000 1.117 169 W HN -0.069 nan 8.180 nan 0.000 0.568 170 K N -0.065 120.237 120.400 -0.163 0.000 2.148 170 K HA 0.111 4.430 4.320 -0.001 0.000 0.204 170 K C 0.962 177.613 176.600 0.085 0.000 1.050 170 K CA 0.970 57.307 56.287 0.084 0.000 0.942 170 K CB -0.408 32.189 32.500 0.162 0.000 0.724 170 K HN 0.141 nan 8.250 nan 0.000 0.446 171 G N 1.364 110.168 108.800 0.006 0.000 2.663 171 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.686 171 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.686 171 G C -0.949 173.909 174.900 -0.070 0.000 1.246 171 G CA -0.489 44.567 45.100 -0.074 0.000 0.795 171 G HN 0.478 nan 8.290 nan 0.000 0.627 176 E N -1.100 119.059 120.200 -0.068 0.000 2.783 176 E HA -0.199 4.150 4.350 -0.001 0.000 0.292 176 E C -1.366 175.170 176.600 -0.107 0.000 1.348 176 E CA 1.187 57.537 56.400 -0.082 0.000 1.445 176 E CB -0.922 28.735 29.700 -0.070 0.000 1.910 176 E HN 0.196 nan 8.360 nan 0.000 0.568 177 L N 2.562 123.708 121.223 -0.128 0.000 2.401 177 L HA 0.472 4.811 4.340 -0.001 0.000 0.263 177 L C -2.639 174.218 176.870 -0.021 0.000 1.004 177 L CA -1.663 53.066 54.840 -0.185 0.000 0.881 177 L CB 1.313 43.111 42.059 -0.436 0.000 1.219 177 L HN 0.141 nan 8.230 nan 0.000 0.441 178 P HA 0.091 nan 4.420 nan 0.000 0.271 178 P C -0.946 176.602 177.300 0.414 0.000 1.218 178 P CA -0.043 63.143 63.100 0.143 0.000 0.780 178 P CB 0.802 32.507 31.700 0.007 0.000 0.901 179 E N 1.933 122.318 120.200 0.308 0.000 2.081 179 E HA 0.265 4.614 4.350 -0.001 0.000 0.276 179 E C -0.936 175.724 176.600 0.100 0.000 0.950 179 E CA -0.892 55.646 56.400 0.229 0.000 0.776 179 E CB 0.397 30.213 29.700 0.194 0.000 1.094 179 E HN 0.256 nan 8.360 nan 0.000 0.402 180 L N 6.110 127.386 121.223 0.087 0.000 2.313 180 L HA 0.241 4.580 4.340 -0.001 0.000 0.282 180 L C -0.791 176.074 176.870 -0.009 0.000 1.092 180 L CA 0.043 54.896 54.840 0.021 0.000 0.831 180 L CB 0.583 42.686 42.059 0.075 0.000 1.159 180 L HN 0.564 nan 8.230 nan 0.000 0.442 181 L N 6.952 128.164 121.223 -0.018 0.000 2.305 181 L HA 0.465 4.804 4.340 -0.001 0.000 0.281 181 L C -0.052 176.817 176.870 -0.003 0.000 1.085 181 L CA -0.401 54.378 54.840 -0.102 0.000 0.813 181 L CB 0.699 42.784 42.059 0.045 0.000 1.157 181 L HN 0.601 nan 8.230 nan 0.000 0.436 182 I N 0.884 121.423 120.570 -0.052 0.000 2.582 182 I HA 0.636 4.806 4.170 -0.001 0.000 0.292 182 I C -1.082 175.046 176.117 0.019 0.000 1.066 182 I CA -0.633 60.722 61.300 0.092 0.000 1.053 182 I CB 2.172 40.288 38.000 0.194 0.000 1.241 182 I HN 0.630 nan 8.210 nan 0.000 0.421 183 N N 3.684 122.452 118.700 0.115 0.000 3.102 183 N HA 0.906 5.646 4.740 -0.001 0.000 0.299 183 N C 0.035 175.630 175.510 0.141 0.000 1.482 183 N CA 0.060 53.187 53.050 0.128 0.000 0.785 183 N CB 1.249 39.798 38.487 0.103 0.000 1.680 183 N HN 1.236 nan 8.380 nan 0.000 0.594 184 G N -0.013 108.869 108.800 0.137 0.000 2.484 184 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.225 184 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.225 184 G C -1.392 173.531 174.900 0.038 0.000 1.250 184 G CA 0.018 45.162 45.100 0.072 0.000 0.926 184 G HN 1.156 nan 8.290 nan 0.000 0.581 185 E N 0.013 120.206 120.200 -0.013 0.000 2.146 185 E HA 0.631 4.980 4.350 -0.001 0.000 0.282 185 E C -0.402 176.153 176.600 -0.076 0.000 0.989 185 E CA -0.844 55.530 56.400 -0.044 0.000 0.799 185 E CB 1.248 30.917 29.700 -0.052 0.000 1.088 185 E HN 0.602 nan 8.360 nan 0.000 0.397 186 I N 2.759 123.289 120.570 -0.066 0.000 2.406 186 I HA 0.273 4.442 4.170 -0.001 0.000 0.290 186 I C -0.192 175.871 176.117 -0.090 0.000 0.999 186 I CA -0.722 60.525 61.300 -0.088 0.000 1.124 186 I CB 1.719 39.691 38.000 -0.046 0.000 1.289 186 I HN 0.664 nan 8.210 nan 0.000 0.441 187 E N 5.844 125.986 120.200 -0.096 0.000 2.199 187 E HA 0.453 4.802 4.350 -0.001 0.000 0.269 187 E C -1.426 175.127 176.600 -0.078 0.000 0.899 187 E CA -0.771 55.580 56.400 -0.081 0.000 0.772 187 E CB 2.246 31.908 29.700 -0.064 0.000 1.155 187 E HN 0.357 nan 8.360 nan 0.000 0.408 188 V N 5.767 125.629 119.914 -0.086 0.000 2.405 188 V HA 0.019 4.138 4.120 -0.001 0.000 0.264 188 V C 1.184 177.243 176.094 -0.058 0.000 1.048 188 V CA 0.042 62.296 62.300 -0.078 0.000 0.966 188 V CB 0.666 32.428 31.823 -0.101 0.000 1.015 188 V HN 0.691 nan 8.190 nan 0.000 0.477 189 V N 1.553 121.434 119.914 -0.055 0.000 3.307 189 V HA 0.407 4.526 4.120 -0.001 0.000 0.253 189 V C 0.536 176.594 176.094 -0.059 0.000 1.149 189 V CA 0.553 62.829 62.300 -0.040 0.000 1.112 189 V CB 0.040 31.860 31.823 -0.005 0.000 0.777 189 V HN 0.813 nan 8.190 nan 0.000 0.464 190 E N -0.109 120.045 120.200 -0.078 0.000 2.354 190 E HA 0.506 4.856 4.350 -0.001 0.000 0.283 190 E C -1.659 174.904 176.600 -0.061 0.000 0.938 190 E CA -0.790 55.563 56.400 -0.078 0.000 0.777 190 E CB 2.423 32.055 29.700 -0.114 0.000 1.222 190 E HN 0.392 nan 8.360 nan 0.000 0.423 191 I N 6.378 126.917 120.570 -0.052 0.000 2.287 191 I HA 0.137 4.306 4.170 -0.001 0.000 0.290 191 I C 1.248 177.318 176.117 -0.078 0.000 1.069 191 I CA -0.520 60.752 61.300 -0.047 0.000 1.237 191 I CB 0.527 38.504 38.000 -0.038 0.000 1.418 191 I HN 0.625 nan 8.210 nan 0.000 0.481 192 I N 4.024 124.547 120.570 -0.078 0.000 2.179 192 I HA -0.146 4.023 4.170 -0.001 0.000 0.242 192 I C 0.483 176.505 176.117 -0.158 0.000 1.088 192 I CA 1.448 62.664 61.300 -0.140 0.000 1.357 192 I CB -1.117 36.778 38.000 -0.174 0.000 1.051 192 I HN 0.644 nan 8.210 nan 0.000 0.409 193 D N -0.971 119.317 120.400 -0.186 0.000 2.927 193 D HA 0.203 4.843 4.640 -0.001 0.000 0.219 193 D C -0.874 175.115 176.300 -0.518 0.000 1.248 193 D CA -0.597 53.177 54.000 -0.377 0.000 0.861 193 D CB 1.489 41.996 40.800 -0.488 0.000 1.677 193 D HN -0.058 nan 8.370 nan 0.000 0.511 194 D N 2.643 122.782 120.400 -0.435 0.000 2.479 194 D HA 0.194 4.833 4.640 -0.001 0.000 0.247 194 D C -0.543 175.608 176.300 -0.248 0.000 1.119 194 D CA -0.413 53.425 54.000 -0.271 0.000 0.922 194 D CB 0.293 41.023 40.800 -0.117 0.000 1.014 194 D HN 0.256 nan 8.370 nan 0.000 0.510 195 F N 0.000 119.965 119.950 0.025 0.000 2.286 195 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 195 F CA 0.000 58.014 58.000 0.024 0.000 1.383 195 F CB 0.000 39.013 39.000 0.022 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574