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 1chm_1_B DATA FIRST_RESID 2 DATA SEQUENCE QMPKTLRIRN GDKVRSTFSA QEYANRQARL RAHLAAENID AAIFTSYHNI DATA SEQUENCE NYYSDFLYCS FGRPYALVVT EDDVISISAN IDGGQPWRRT VGTDNIVYTD DATA SEQUENCE WQRDNYFAAI QQALPKARRI GIEHDHLNLQ NRDKLAARYP DAELVDVAAA DATA SEQUENCE CMRMRMIKSA EEHVMIRHGA RIADIGGAAV VEALGDQVPE YEVALHATQA DATA SEQUENCE MVRAIADTFE DVELMDTWTW FQSGINTDGA HNPVTTRKVN KGDILSLNCF DATA SEQUENCE PMIAGYYTAL ERTLFLDHCS DDHLRLWQVN VEVHEAGLKL IKPGARCSDI DATA SEQUENCE ARELNEIFLK HDVLQYRTFG YGHSFGTLSH YYGREAGLEL REDIDTVLEP DATA SEQUENCE GMVVSMEPMI MLPEGLPGAG GYREHDILIV NENGAENITK FPYGPEKNII DATA SEQUENCE R 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.968 176.000 -0.054 0.000 1.003 2 Q CA 0.000 55.773 55.803 -0.050 0.000 1.022 2 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 3 M N 4.944 124.510 119.600 -0.056 0.000 2.069 3 M HA 0.403 4.882 4.480 -0.001 0.000 0.349 3 M C -2.112 174.311 176.300 0.206 0.000 1.194 3 M CA -1.589 53.690 55.300 -0.036 0.000 1.081 3 M CB 0.578 33.075 32.600 -0.171 0.000 1.500 3 M HN 0.430 nan 8.290 nan 0.000 0.438 4 P HA 0.295 nan 4.420 nan 0.000 0.277 4 P C -0.061 177.375 177.300 0.226 0.000 1.240 4 P CA -0.338 62.874 63.100 0.187 0.000 0.798 4 P CB 1.570 33.350 31.700 0.134 0.000 0.979 5 K N -0.196 120.288 120.400 0.139 0.000 2.116 5 K HA 0.062 4.382 4.320 -0.001 0.000 0.203 5 K C 0.535 177.177 176.600 0.070 0.000 1.052 5 K CA 1.164 57.513 56.287 0.103 0.000 0.952 5 K CB -0.008 32.539 32.500 0.078 0.000 0.729 5 K HN 0.503 nan 8.250 nan 0.000 0.446 6 T N 0.813 115.403 114.554 0.059 0.000 2.903 6 T HA 0.485 4.835 4.350 -0.001 0.000 0.299 6 T C -1.250 173.465 174.700 0.026 0.000 1.093 6 T CA -0.846 61.278 62.100 0.040 0.000 1.002 6 T CB 1.718 70.609 68.868 0.038 0.000 1.127 6 T HN -0.125 nan 8.240 nan 0.000 0.488 7 L N -0.148 121.076 121.223 0.002 0.000 2.309 7 L HA 0.786 5.125 4.340 -0.001 0.000 0.240 7 L C -0.670 176.179 176.870 -0.035 0.000 1.136 7 L CA -1.379 53.452 54.840 -0.014 0.000 0.985 7 L CB 0.392 42.442 42.059 -0.014 0.000 1.572 7 L HN 0.529 nan 8.230 nan 0.000 0.426 8 R N 0.061 120.525 120.500 -0.059 0.000 2.621 8 R HA 0.821 5.160 4.340 -0.001 0.000 0.284 8 R C -1.451 174.762 176.300 -0.144 0.000 0.998 8 R CA -0.551 55.488 56.100 -0.102 0.000 0.895 8 R CB 2.529 32.755 30.300 -0.125 0.000 1.195 8 R HN 0.601 nan 8.270 nan 0.000 0.450 9 I N 2.697 123.157 120.570 -0.184 0.000 2.563 9 I HA 0.340 4.509 4.170 -0.001 0.000 0.276 9 I C -0.069 175.825 176.117 -0.372 0.000 1.074 9 I CA -0.443 60.738 61.300 -0.199 0.000 1.124 9 I CB 1.471 39.414 38.000 -0.095 0.000 1.225 9 I HN 0.397 nan 8.210 nan 0.000 0.482 10 R N 3.102 123.231 120.500 -0.617 0.000 3.785 10 R HA 0.234 4.573 4.340 -0.001 0.000 0.255 10 R C -0.288 175.496 176.300 -0.859 0.000 1.485 10 R CA -0.400 54.901 56.100 -1.331 0.000 1.555 10 R CB 0.080 29.576 30.300 -1.341 0.000 1.362 10 R HN 0.390 nan 8.270 nan 0.000 0.702 11 N N 0.733 119.225 118.700 -0.346 0.000 2.444 11 N HA 0.344 5.083 4.740 -0.001 0.000 0.262 11 N C 0.189 175.806 175.510 0.180 0.000 0.974 11 N CA 0.791 53.814 53.050 -0.045 0.000 0.933 11 N CB 1.311 39.788 38.487 -0.016 0.000 1.137 11 N HN 0.558 nan 8.380 nan 0.000 0.498 12 G N 2.587 111.484 108.800 0.162 0.000 2.645 12 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.239 12 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.239 12 G C -1.208 173.893 174.900 0.335 0.000 1.331 12 G CA -0.479 44.736 45.100 0.191 0.000 0.890 12 G HN 0.611 nan 8.290 nan 0.000 0.572 13 D N 0.583 121.103 120.400 0.199 0.000 2.272 13 D HA 0.492 5.131 4.640 -0.001 0.000 0.247 13 D C 0.526 176.791 176.300 -0.059 0.000 0.990 13 D CA -0.539 53.545 54.000 0.140 0.000 0.931 13 D CB 1.181 42.020 40.800 0.065 0.000 1.195 13 D HN 0.443 nan 8.370 nan 0.000 0.477 14 K N 0.496 120.737 120.400 -0.264 0.000 2.355 14 K HA 0.173 4.493 4.320 -0.001 0.000 0.270 14 K C 0.331 176.799 176.600 -0.219 0.000 1.003 14 K CA -0.319 55.705 56.287 -0.440 0.000 0.957 14 K CB 0.977 33.179 32.500 -0.495 0.000 0.939 14 K HN 0.291 nan 8.250 nan 0.000 0.482 15 V N 0.643 120.444 119.914 -0.189 0.000 3.489 15 V HA 0.282 4.402 4.120 -0.001 0.000 0.297 15 V C 0.247 176.288 176.094 -0.088 0.000 1.071 15 V CA -0.785 61.454 62.300 -0.102 0.000 1.074 15 V CB 0.330 32.105 31.823 -0.080 0.000 1.188 15 V HN 0.581 nan 8.190 nan 0.000 0.458 16 R N 1.908 122.379 120.500 -0.048 0.000 2.288 16 R HA 0.346 4.686 4.340 -0.001 0.000 0.330 16 R C 0.635 176.912 176.300 -0.038 0.000 1.069 16 R CA 0.592 56.673 56.100 -0.032 0.000 0.941 16 R CB 0.076 30.371 30.300 -0.008 0.000 0.998 16 R HN 1.105 nan 8.270 nan 0.000 0.452 17 S N 1.012 116.690 115.700 -0.037 0.000 2.617 17 S HA 0.059 4.528 4.470 -0.001 0.000 0.259 17 S C 0.965 175.544 174.600 -0.034 0.000 1.301 17 S CA -0.482 57.696 58.200 -0.037 0.000 0.984 17 S CB 0.973 64.152 63.200 -0.035 0.000 0.954 17 S HN 0.545 nan 8.310 nan 0.000 0.572 18 T N 0.234 114.741 114.554 -0.078 0.000 2.896 18 T HA 0.191 4.541 4.350 -0.001 0.000 0.263 18 T C -0.092 174.249 174.700 -0.598 0.000 1.050 18 T CA 1.014 62.894 62.100 -0.366 0.000 1.140 18 T CB -0.393 68.178 68.868 -0.493 0.000 0.877 18 T HN 0.461 nan 8.240 nan 0.000 0.457 19 F N 1.326 121.362 119.950 0.144 0.000 2.557 19 F HA 0.526 5.052 4.527 -0.001 0.000 0.336 19 F C 0.952 176.830 175.800 0.130 0.000 1.058 19 F CA -1.930 56.093 58.000 0.038 0.000 0.988 19 F CB 0.683 39.538 39.000 -0.243 0.000 1.275 19 F HN -0.083 nan 8.300 nan 0.000 0.488 20 S N 0.634 116.504 115.700 0.283 0.000 2.587 20 S HA 0.348 4.817 4.470 -0.001 0.000 0.260 20 S C 1.074 175.820 174.600 0.244 0.000 1.353 20 S CA -0.192 58.122 58.200 0.190 0.000 0.995 20 S CB 0.738 64.003 63.200 0.107 0.000 0.912 20 S HN 0.838 nan 8.310 nan 0.000 0.568 21 A N 0.860 123.784 122.820 0.173 0.000 1.877 21 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 21 A C 2.387 180.053 177.584 0.136 0.000 1.186 21 A CA 1.408 53.547 52.037 0.169 0.000 0.620 21 A CB -1.108 17.948 19.000 0.093 0.000 0.822 21 A HN 0.847 nan 8.150 nan 0.000 0.443 22 Q N -0.621 119.227 119.800 0.080 0.000 2.133 22 Q HA -0.274 4.065 4.340 -0.001 0.000 0.208 22 Q C 2.023 178.024 176.000 0.002 0.000 0.991 22 Q CA 2.159 57.986 55.803 0.040 0.000 0.867 22 Q CB -0.337 28.413 28.738 0.021 0.000 0.911 22 Q HN 0.835 nan 8.270 nan 0.000 0.417 23 E N -0.183 119.998 120.200 -0.033 0.000 2.058 23 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 23 E C 1.724 178.153 176.600 -0.284 0.000 0.997 23 E CA 1.419 57.694 56.400 -0.208 0.000 0.801 23 E CB -0.365 29.165 29.700 -0.284 0.000 0.746 23 E HN 0.387 nan 8.360 nan 0.000 0.450 24 Y N 0.177 120.459 120.300 -0.029 0.000 2.163 24 Y HA -0.055 4.494 4.550 -0.001 0.000 0.288 24 Y C 2.369 178.274 175.900 0.007 0.000 1.136 24 Y CA 1.264 59.349 58.100 -0.025 0.000 1.147 24 Y CB -0.871 37.599 38.460 0.017 0.000 0.987 24 Y HN 0.188 nan 8.280 nan 0.000 0.509 25 A N 0.404 123.322 122.820 0.164 0.000 1.903 25 A HA -0.320 3.999 4.320 -0.001 0.000 0.219 25 A C 1.997 179.623 177.584 0.070 0.000 1.191 25 A CA 2.453 54.553 52.037 0.105 0.000 0.638 25 A CB -1.140 17.907 19.000 0.077 0.000 0.823 25 A HN 0.659 nan 8.150 nan 0.000 0.451 26 N N -1.166 117.548 118.700 0.024 0.000 2.188 26 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 26 N C 1.960 177.489 175.510 0.031 0.000 1.018 26 N CA 1.083 54.138 53.050 0.010 0.000 0.858 26 N CB -0.123 38.339 38.487 -0.041 0.000 0.989 26 N HN 0.504 nan 8.380 nan 0.000 0.426 27 R N 0.762 121.260 120.500 -0.002 0.000 2.115 27 R HA -0.021 4.318 4.340 -0.001 0.000 0.226 27 R C 1.800 178.286 176.300 0.311 0.000 1.100 27 R CA 0.870 57.020 56.100 0.084 0.000 0.980 27 R CB -0.115 30.056 30.300 -0.215 0.000 0.875 27 R HN 0.372 nan 8.270 nan 0.000 0.445 28 Q N 0.147 120.090 119.800 0.238 0.000 2.311 28 Q HA 0.053 4.392 4.340 -0.001 0.000 0.203 28 Q C 2.004 178.081 176.000 0.128 0.000 0.954 28 Q CA 0.938 56.861 55.803 0.199 0.000 0.885 28 Q CB 0.185 29.029 28.738 0.177 0.000 0.963 28 Q HN 0.336 nan 8.270 nan 0.000 0.471 29 A N 1.451 124.340 122.820 0.115 0.000 1.872 29 A HA -0.142 4.178 4.320 -0.001 0.000 0.214 29 A C 1.990 179.636 177.584 0.103 0.000 1.187 29 A CA 0.871 52.961 52.037 0.088 0.000 0.614 29 A CB -0.250 18.791 19.000 0.068 0.000 0.826 29 A HN 0.176 nan 8.150 nan 0.000 0.442 30 R N -0.824 119.752 120.500 0.127 0.000 2.091 30 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 30 R C 2.110 178.514 176.300 0.173 0.000 1.136 30 R CA 1.537 57.721 56.100 0.140 0.000 0.959 30 R CB -0.698 29.690 30.300 0.147 0.000 0.856 30 R HN 0.504 nan 8.270 nan 0.000 0.437 31 L N 1.231 122.575 121.223 0.201 0.000 2.056 31 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 31 L C 2.082 179.051 176.870 0.164 0.000 1.078 31 L CA 1.665 56.624 54.840 0.197 0.000 0.749 31 L CB -0.260 41.823 42.059 0.040 0.000 0.901 31 L HN -0.076 nan 8.230 nan 0.000 0.433 32 R N -0.307 120.250 120.500 0.096 0.000 2.152 32 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 32 R C 2.257 178.596 176.300 0.066 0.000 1.117 32 R CA 1.109 57.247 56.100 0.063 0.000 0.981 32 R CB -0.576 29.749 30.300 0.042 0.000 0.870 32 R HN 0.559 nan 8.270 nan 0.000 0.451 33 A N -0.067 122.807 122.820 0.090 0.000 2.015 33 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 33 A C 1.815 179.455 177.584 0.093 0.000 1.163 33 A CA 1.574 53.658 52.037 0.079 0.000 0.646 33 A CB -0.494 18.558 19.000 0.088 0.000 0.806 33 A HN 0.394 nan 8.150 nan 0.000 0.448 34 H N 0.008 119.103 119.070 0.043 0.000 2.343 34 H HA 0.074 4.629 4.556 -0.001 0.000 0.303 34 H C 1.715 177.056 175.328 0.022 0.000 1.068 34 H CA 1.761 57.833 56.048 0.040 0.000 1.359 34 H CB -0.263 29.538 29.762 0.066 0.000 1.402 34 H HN 0.338 nan 8.280 nan 0.000 0.515 35 L N 0.025 121.192 121.223 -0.094 0.000 1.970 35 L HA -0.192 4.148 4.340 -0.001 0.000 0.212 35 L C 2.900 179.677 176.870 -0.156 0.000 1.071 35 L CA 1.297 56.043 54.840 -0.157 0.000 0.751 35 L CB -0.997 41.027 42.059 -0.057 0.000 0.889 35 L HN 0.418 nan 8.230 nan 0.000 0.432 36 A N 0.239 123.010 122.820 -0.081 0.000 1.927 36 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 36 A C 2.462 180.003 177.584 -0.072 0.000 1.185 36 A CA 2.200 54.202 52.037 -0.059 0.000 0.639 36 A CB -0.894 18.093 19.000 -0.022 0.000 0.820 36 A HN 0.464 nan 8.150 nan 0.000 0.451 37 A N -1.315 121.453 122.820 -0.087 0.000 2.121 37 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 37 A C 1.610 179.120 177.584 -0.123 0.000 1.154 37 A CA 1.351 53.340 52.037 -0.079 0.000 0.679 37 A CB -0.169 18.808 19.000 -0.038 0.000 0.795 37 A HN 0.557 nan 8.150 nan 0.000 0.458 38 E N -0.824 119.253 120.200 -0.205 0.000 2.660 38 E HA 0.076 4.425 4.350 -0.001 0.000 0.216 38 E C -0.773 175.749 176.600 -0.130 0.000 0.986 38 E CA -0.170 56.120 56.400 -0.184 0.000 1.037 38 E CB -0.142 29.378 29.700 -0.300 0.000 1.041 38 E HN 0.764 nan 8.360 nan 0.000 0.480 39 N N 1.165 119.800 118.700 -0.109 0.000 2.740 39 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 39 N C -0.644 174.815 175.510 -0.086 0.000 1.062 39 N CA 0.237 53.240 53.050 -0.079 0.000 0.704 39 N CB -1.209 37.244 38.487 -0.056 0.000 0.968 39 N HN 0.234 nan 8.380 nan 0.000 0.547 40 I N 0.352 120.857 120.570 -0.108 0.000 2.312 40 I HA 0.126 4.296 4.170 -0.001 0.000 0.290 40 I C 0.996 177.055 176.117 -0.096 0.000 1.008 40 I CA -0.558 60.678 61.300 -0.108 0.000 1.226 40 I CB 1.093 39.014 38.000 -0.130 0.000 1.371 40 I HN 0.109 nan 8.210 nan 0.000 0.468 41 D N 5.198 125.543 120.400 -0.092 0.000 2.144 41 D HA 0.018 4.658 4.640 -0.001 0.000 0.200 41 D C 0.615 176.859 176.300 -0.093 0.000 0.978 41 D CA 1.016 54.967 54.000 -0.082 0.000 0.833 41 D CB 0.468 41.215 40.800 -0.089 0.000 0.961 41 D HN 0.601 nan 8.370 nan 0.000 0.470 42 A N -0.431 122.314 122.820 -0.126 0.000 2.594 42 A HA 0.671 4.991 4.320 -0.001 0.000 0.295 42 A C -1.411 176.059 177.584 -0.190 0.000 1.071 42 A CA -0.374 51.579 52.037 -0.141 0.000 0.685 42 A CB 1.800 20.706 19.000 -0.156 0.000 1.285 42 A HN 0.050 nan 8.150 nan 0.000 0.405 43 A N 1.007 123.689 122.820 -0.229 0.000 2.292 43 A HA 0.729 5.049 4.320 -0.001 0.000 0.319 43 A C -0.621 176.674 177.584 -0.483 0.000 1.206 43 A CA -0.331 51.438 52.037 -0.445 0.000 0.835 43 A CB 0.078 18.661 19.000 -0.695 0.000 1.164 43 A HN 0.734 nan 8.150 nan 0.000 0.505 44 I N 2.922 123.208 120.570 -0.474 0.000 2.359 44 I HA 0.272 4.441 4.170 -0.001 0.000 0.284 44 I C -1.088 174.812 176.117 -0.362 0.000 1.018 44 I CA -0.130 60.980 61.300 -0.318 0.000 1.173 44 I CB 0.595 38.496 38.000 -0.165 0.000 1.326 44 I HN 0.496 nan 8.210 nan 0.000 0.462 45 F N 3.664 123.632 119.950 0.028 0.000 2.396 45 F HA 0.239 4.765 4.527 -0.001 0.000 0.343 45 F C 1.660 177.476 175.800 0.027 0.000 1.104 45 F CA -0.351 57.667 58.000 0.029 0.000 1.161 45 F CB 1.352 40.381 39.000 0.049 0.000 1.146 45 F HN 0.490 nan 8.300 nan 0.000 0.522 46 T N -2.923 111.723 114.554 0.153 0.000 2.990 46 T HA 0.090 4.440 4.350 -0.001 0.000 0.249 46 T C 0.688 175.272 174.700 -0.194 0.000 1.039 46 T CA 0.207 62.360 62.100 0.089 0.000 1.036 46 T CB -0.294 68.732 68.868 0.264 0.000 0.994 46 T HN 0.463 nan 8.240 nan 0.000 0.489 47 S N 0.758 116.102 115.700 -0.593 0.000 2.580 47 S HA 0.317 4.786 4.470 -0.001 0.000 0.274 47 S C 0.655 174.992 174.600 -0.439 0.000 1.329 47 S CA -0.722 56.915 58.200 -0.939 0.000 1.036 47 S CB 0.315 62.869 63.200 -1.076 0.000 0.919 47 S HN 0.266 nan 8.310 nan 0.000 0.515 48 Y N 1.570 121.588 120.300 -0.471 0.000 2.128 48 Y HA -0.181 4.368 4.550 -0.001 0.000 0.284 48 Y C 2.714 178.292 175.900 -0.537 0.000 1.154 48 Y CA 2.335 59.988 58.100 -0.745 0.000 1.149 48 Y CB -0.987 36.692 38.460 -1.302 0.000 0.976 48 Y HN 1.002 nan 8.280 nan 0.000 0.505 49 H N -2.794 116.189 119.070 -0.145 0.000 2.448 49 H HA 0.078 4.634 4.556 -0.001 0.000 0.292 49 H C 1.534 176.817 175.328 -0.075 0.000 1.035 49 H CA 1.315 57.316 56.048 -0.077 0.000 1.349 49 H CB -0.703 29.077 29.762 0.029 0.000 1.425 49 H HN 0.273 nan 8.280 nan 0.000 0.539 50 N N 0.570 119.031 118.700 -0.398 0.000 2.250 50 N HA 0.019 4.758 4.740 -0.001 0.000 0.181 50 N C 1.494 176.923 175.510 -0.136 0.000 1.017 50 N CA 1.007 53.899 53.050 -0.265 0.000 0.866 50 N CB 0.087 38.321 38.487 -0.422 0.000 0.985 50 N HN 0.222 nan 8.380 nan 0.000 0.429 51 I N 1.035 121.568 120.570 -0.060 0.000 2.151 51 I HA -0.323 3.847 4.170 -0.001 0.000 0.243 51 I C 2.125 178.311 176.117 0.116 0.000 1.080 51 I CA 1.178 62.534 61.300 0.094 0.000 1.339 51 I CB -0.377 37.727 38.000 0.174 0.000 1.039 51 I HN 0.229 nan 8.210 nan 0.000 0.409 52 N N 0.284 119.009 118.700 0.041 0.000 2.142 52 N HA -0.256 4.483 4.740 -0.001 0.000 0.186 52 N C 1.972 177.610 175.510 0.214 0.000 1.023 52 N CA 1.243 54.350 53.050 0.095 0.000 0.852 52 N CB -0.308 38.178 38.487 -0.002 0.000 0.998 52 N HN 0.315 nan 8.380 nan 0.000 0.424 53 Y N -0.098 120.200 120.300 -0.004 0.000 2.128 53 Y HA -0.196 4.353 4.550 -0.001 0.000 0.284 53 Y C 1.038 176.873 175.900 -0.109 0.000 1.154 53 Y CA 1.748 59.780 58.100 -0.114 0.000 1.149 53 Y CB -0.547 37.666 38.460 -0.412 0.000 0.976 53 Y HN 0.195 nan 8.280 nan 0.000 0.505 54 Y N -0.958 119.393 120.300 0.086 0.000 2.466 54 Y HA 0.122 4.671 4.550 -0.001 0.000 0.272 54 Y C 1.887 177.880 175.900 0.155 0.000 1.169 54 Y CA 0.525 58.666 58.100 0.069 0.000 1.285 54 Y CB 0.084 38.544 38.460 -0.001 0.000 1.078 54 Y HN 0.263 nan 8.280 nan 0.000 0.523 55 S N -3.010 112.856 115.700 0.277 0.000 2.800 55 S HA 0.157 4.626 4.470 -0.001 0.000 0.266 55 S C 0.294 174.860 174.600 -0.056 0.000 1.029 55 S CA 0.331 58.574 58.200 0.072 0.000 1.302 55 S CB 0.161 63.445 63.200 0.140 0.000 1.212 55 S HN 0.177 nan 8.310 nan 0.000 0.683 56 D N -0.159 120.314 120.400 0.122 0.000 3.006 56 D HA -0.161 4.478 4.640 -0.001 0.000 0.205 56 D C -0.633 175.760 176.300 0.156 0.000 1.075 56 D CA 1.060 55.127 54.000 0.112 0.000 1.000 56 D CB -1.732 39.015 40.800 -0.088 0.000 1.097 56 D HN 0.552 nan 8.370 nan 0.000 0.426 57 F N 1.220 121.180 119.950 0.018 0.000 2.427 57 F HA 0.583 5.109 4.527 -0.001 0.000 0.346 57 F C -1.082 174.741 175.800 0.038 0.000 1.120 57 F CA -1.516 56.497 58.000 0.021 0.000 1.033 57 F CB 0.974 39.999 39.000 0.042 0.000 1.126 57 F HN -0.081 nan 8.300 nan 0.000 0.462 58 L N 9.659 130.756 121.223 -0.210 0.000 2.276 58 L HA 0.409 4.748 4.340 -0.001 0.000 0.286 58 L C -1.166 175.265 176.870 -0.732 0.000 1.024 58 L CA -0.697 53.864 54.840 -0.465 0.000 0.826 58 L CB 0.256 42.170 42.059 -0.242 0.000 1.211 58 L HN 0.588 nan 8.230 nan 0.000 0.422 59 Y N 2.864 122.521 120.300 -1.072 0.000 2.326 59 Y HA 0.555 5.104 4.550 -0.001 0.000 0.324 59 Y C -0.072 175.575 175.900 -0.421 0.000 1.291 59 Y CA -1.151 56.287 58.100 -1.104 0.000 1.348 59 Y CB 0.667 38.206 38.460 -1.534 0.000 1.294 59 Y HN 0.640 nan 8.280 nan 0.000 0.525 60 C N 3.437 122.685 119.300 -0.086 0.000 2.251 60 C HA 0.393 4.853 4.460 -0.001 0.000 0.323 60 C C 1.512 176.645 174.990 0.239 0.000 1.241 60 C CA 0.379 59.462 59.018 0.109 0.000 1.601 60 C CB -0.440 27.400 27.740 0.167 0.000 2.251 60 C HN 1.081 nan 8.230 nan 0.000 0.488 61 S N 3.844 119.738 115.700 0.323 0.000 2.362 61 S HA 0.009 4.479 4.470 -0.001 0.000 0.221 61 S C 1.058 175.893 174.600 0.392 0.000 1.032 61 S CA 0.863 59.316 58.200 0.422 0.000 0.973 61 S CB -0.447 62.990 63.200 0.395 0.000 0.849 61 S HN 1.021 nan 8.310 nan 0.000 0.465 62 F N 1.343 121.403 119.950 0.184 0.000 3.097 62 F HA -0.187 4.339 4.527 -0.001 0.000 0.278 62 F C 1.179 177.044 175.800 0.109 0.000 0.917 62 F CA 1.167 59.241 58.000 0.124 0.000 0.962 62 F CB -1.572 37.491 39.000 0.105 0.000 0.964 62 F HN 0.512 nan 8.300 nan 0.000 0.668 63 G N 0.704 109.631 108.800 0.211 0.000 2.225 63 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.267 63 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.267 63 G C 0.426 175.398 174.900 0.120 0.000 1.024 63 G CA 0.333 45.522 45.100 0.148 0.000 0.784 63 G HN 0.606 nan 8.290 nan 0.000 0.507 64 R N 0.493 121.094 120.500 0.168 0.000 2.604 64 R HA 0.534 4.873 4.340 -0.001 0.000 0.287 64 R C -2.151 174.108 176.300 -0.069 0.000 0.970 64 R CA -1.851 54.275 56.100 0.044 0.000 0.946 64 R CB 1.847 32.173 30.300 0.044 0.000 1.127 64 R HN 0.147 nan 8.270 nan 0.000 0.473 65 P HA 0.114 nan 4.420 nan 0.000 0.277 65 P C -1.416 175.294 177.300 -0.983 0.000 1.240 65 P CA 0.018 62.648 63.100 -0.783 0.000 0.798 65 P CB 0.760 31.575 31.700 -1.475 0.000 0.979 66 Y N -0.042 119.899 120.300 -0.598 0.000 2.553 66 Y HA 0.637 5.186 4.550 -0.001 0.000 0.347 66 Y C -0.029 175.826 175.900 -0.074 0.000 1.019 66 Y CA -0.628 57.240 58.100 -0.387 0.000 1.032 66 Y CB 2.430 40.186 38.460 -1.173 0.000 1.284 66 Y HN 0.559 nan 8.280 nan 0.000 0.466 67 A N 1.966 124.948 122.820 0.271 0.000 2.549 67 A HA 0.787 5.106 4.320 -0.001 0.000 0.297 67 A C -2.514 175.202 177.584 0.220 0.000 1.061 67 A CA -0.577 51.594 52.037 0.223 0.000 0.690 67 A CB 1.690 20.767 19.000 0.127 0.000 1.287 67 A HN 0.580 nan 8.150 nan 0.000 0.402 68 L N 2.083 123.444 121.223 0.229 0.000 2.404 68 L HA 0.678 5.018 4.340 -0.001 0.000 0.272 68 L C -1.273 175.714 176.870 0.195 0.000 0.980 68 L CA -0.329 54.664 54.840 0.255 0.000 0.836 68 L CB 1.939 44.224 42.059 0.377 0.000 1.238 68 L HN 0.476 nan 8.230 nan 0.000 0.408 69 V N 5.734 125.711 119.914 0.105 0.000 2.370 69 V HA 0.541 4.660 4.120 -0.001 0.000 0.283 69 V C -0.299 175.815 176.094 0.032 0.000 1.023 69 V CA -0.723 61.586 62.300 0.015 0.000 0.857 69 V CB 1.608 33.420 31.823 -0.018 0.000 0.985 69 V HN 0.467 nan 8.190 nan 0.000 0.443 70 V N 4.475 124.388 119.914 -0.001 0.000 2.398 70 V HA 0.589 4.708 4.120 -0.001 0.000 0.286 70 V C 0.378 176.453 176.094 -0.032 0.000 1.026 70 V CA -0.089 62.219 62.300 0.014 0.000 0.868 70 V CB 1.740 33.594 31.823 0.052 0.000 0.982 70 V HN 0.968 nan 8.190 nan 0.000 0.443 71 T N 2.183 116.728 114.554 -0.016 0.000 2.841 71 T HA 0.303 4.653 4.350 -0.001 0.000 0.276 71 T C 0.993 175.688 174.700 -0.008 0.000 1.003 71 T CA -0.617 61.469 62.100 -0.023 0.000 0.995 71 T CB 1.494 70.351 68.868 -0.019 0.000 1.260 71 T HN 0.643 nan 8.240 nan 0.000 0.581 72 E N 1.015 121.210 120.200 -0.008 0.000 2.204 72 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 72 E C 0.787 177.393 176.600 0.011 0.000 0.990 72 E CA 1.282 57.683 56.400 0.003 0.000 0.821 72 E CB 0.016 29.715 29.700 -0.001 0.000 0.750 72 E HN 0.469 nan 8.360 nan 0.000 0.477 73 D N -0.090 120.316 120.400 0.010 0.000 2.422 73 D HA 0.062 4.701 4.640 -0.001 0.000 0.218 73 D C 0.247 176.560 176.300 0.022 0.000 1.047 73 D CA 0.330 54.340 54.000 0.016 0.000 0.885 73 D CB 0.576 41.384 40.800 0.013 0.000 1.035 73 D HN 0.042 nan 8.370 nan 0.000 0.502 74 D N 0.140 120.552 120.400 0.021 0.000 2.423 74 D HA 0.420 5.059 4.640 -0.001 0.000 0.235 74 D C -0.504 175.817 176.300 0.035 0.000 1.011 74 D CA -0.593 53.424 54.000 0.028 0.000 0.963 74 D CB 3.356 44.170 40.800 0.023 0.000 1.349 74 D HN -0.311 nan 8.370 nan 0.000 0.508 75 V N 1.699 121.640 119.914 0.045 0.000 2.462 75 V HA 0.382 4.501 4.120 -0.001 0.000 0.288 75 V C -0.309 175.825 176.094 0.067 0.000 1.020 75 V CA -0.584 61.754 62.300 0.063 0.000 0.857 75 V CB 1.252 33.119 31.823 0.073 0.000 1.013 75 V HN 0.376 nan 8.190 nan 0.000 0.431 76 I N 4.256 124.869 120.570 0.072 0.000 2.382 76 I HA 0.404 4.573 4.170 -0.001 0.000 0.286 76 I C 0.611 176.783 176.117 0.092 0.000 1.002 76 I CA -0.170 61.171 61.300 0.068 0.000 1.135 76 I CB 2.121 40.149 38.000 0.047 0.000 1.288 76 I HN 0.700 nan 8.210 nan 0.000 0.448 77 S N 7.362 123.121 115.700 0.098 0.000 2.545 77 S HA 0.555 5.025 4.470 -0.001 0.000 0.275 77 S C -0.302 174.371 174.600 0.121 0.000 1.299 77 S CA -0.603 57.678 58.200 0.134 0.000 1.048 77 S CB 0.949 64.220 63.200 0.118 0.000 0.938 77 S HN 0.433 nan 8.310 nan 0.000 0.496 78 I N 3.702 124.381 120.570 0.181 0.000 2.437 78 I HA 0.258 4.428 4.170 -0.001 0.000 0.279 78 I C 0.091 176.366 176.117 0.263 0.000 1.028 78 I CA -0.348 61.063 61.300 0.184 0.000 1.142 78 I CB 0.736 38.814 38.000 0.129 0.000 1.266 78 I HN 0.825 nan 8.210 nan 0.000 0.461 79 S N 3.988 119.786 115.700 0.163 0.000 2.681 79 S HA 0.827 5.296 4.470 -0.001 0.000 0.299 79 S C 0.039 174.391 174.600 -0.414 0.000 1.113 79 S CA -0.848 57.398 58.200 0.077 0.000 1.013 79 S CB 2.416 65.688 63.200 0.120 0.000 1.076 79 S HN 0.618 nan 8.310 nan 0.000 0.534 80 A N 1.164 123.615 122.820 -0.615 0.000 2.354 80 A HA 0.375 4.694 4.320 -0.001 0.000 0.269 80 A C 1.219 178.536 177.584 -0.445 0.000 1.109 80 A CA -0.648 50.853 52.037 -0.893 0.000 0.800 80 A CB -0.207 18.412 19.000 -0.635 0.000 1.045 80 A HN 0.885 nan 8.150 nan 0.000 0.489 81 N N 1.676 120.069 118.700 -0.512 0.000 2.137 81 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 81 N C 1.480 176.880 175.510 -0.184 0.000 1.017 81 N CA 1.854 54.723 53.050 -0.302 0.000 0.859 81 N CB -0.437 37.821 38.487 -0.382 0.000 1.002 81 N HN 0.773 nan 8.380 nan 0.000 0.428 82 I N 0.672 121.129 120.570 -0.188 0.000 2.290 82 I HA -0.304 3.865 4.170 -0.001 0.000 0.253 82 I C 0.448 176.559 176.117 -0.009 0.000 1.112 82 I CA 1.685 62.937 61.300 -0.079 0.000 1.377 82 I CB -0.088 37.876 38.000 -0.060 0.000 1.060 82 I HN 0.138 nan 8.210 nan 0.000 0.428 83 D N 0.730 121.141 120.400 0.018 0.000 2.340 83 D HA 0.112 4.751 4.640 -0.001 0.000 0.220 83 D C 1.386 177.715 176.300 0.048 0.000 1.039 83 D CA 0.925 54.975 54.000 0.084 0.000 0.866 83 D CB 0.070 40.973 40.800 0.172 0.000 0.913 83 D HN 0.600 nan 8.370 nan 0.000 0.523 84 G N 1.092 109.897 108.800 0.008 0.000 2.611 84 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.301 84 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.301 84 G C 1.115 176.028 174.900 0.021 0.000 1.233 84 G CA 0.333 45.437 45.100 0.008 0.000 0.993 84 G HN 0.393 nan 8.290 nan 0.000 0.553 85 G N -0.552 108.278 108.800 0.051 0.000 2.712 85 G HA2 0.167 4.127 3.960 -0.001 0.000 0.212 85 G HA3 0.167 4.127 3.960 -0.001 0.000 0.212 85 G C 1.484 176.487 174.900 0.172 0.000 1.142 85 G CA 1.522 46.700 45.100 0.129 0.000 0.789 85 G HN 0.769 nan 8.290 nan 0.000 0.535 86 Q N 1.383 121.235 119.800 0.087 0.000 2.014 86 Q HA -0.113 4.227 4.340 -0.001 0.000 0.207 86 Q C -0.183 175.770 176.000 -0.078 0.000 0.993 86 Q CA 1.986 57.819 55.803 0.050 0.000 0.850 86 Q CB -1.221 27.567 28.738 0.085 0.000 0.916 86 Q HN 0.347 nan 8.270 nan 0.000 0.417 87 P HA -0.163 nan 4.420 nan 0.000 0.217 87 P C 0.746 177.763 177.300 -0.472 0.000 1.148 87 P CA 1.603 64.193 63.100 -0.851 0.000 0.828 87 P CB -0.526 30.582 31.700 -0.986 0.000 0.783 88 W N 0.365 121.496 121.300 -0.283 0.000 2.443 88 W HA 0.029 4.688 4.660 -0.001 0.000 0.296 88 W C 2.090 178.532 176.519 -0.128 0.000 1.202 88 W CA 0.888 58.127 57.345 -0.177 0.000 1.312 88 W CB -0.423 28.967 29.460 -0.116 0.000 1.120 88 W HN -0.307 nan 8.180 nan 0.000 0.536 89 R N 0.254 120.561 120.500 -0.322 0.000 2.241 89 R HA -0.052 4.287 4.340 -0.001 0.000 0.224 89 R C 2.081 178.140 176.300 -0.401 0.000 1.101 89 R CA 1.114 56.895 56.100 -0.532 0.000 0.995 89 R CB -0.120 30.096 30.300 -0.139 0.000 0.870 89 R HN 0.277 nan 8.270 nan 0.000 0.463 90 R N -0.839 119.486 120.500 -0.291 0.000 2.175 90 R HA 0.082 4.422 4.340 -0.001 0.000 0.202 90 R C 0.464 176.629 176.300 -0.225 0.000 1.018 90 R CA 0.412 56.401 56.100 -0.186 0.000 1.029 90 R CB 0.177 30.478 30.300 0.001 0.000 0.959 90 R HN -0.033 nan 8.270 nan 0.000 0.480 91 T N 2.101 116.487 114.554 -0.280 0.000 2.853 91 T HA 0.094 4.443 4.350 -0.001 0.000 0.298 91 T C 0.167 174.718 174.700 -0.249 0.000 0.978 91 T CA 0.038 62.022 62.100 -0.193 0.000 1.152 91 T CB 1.573 70.344 68.868 -0.161 0.000 0.914 91 T HN -0.157 nan 8.240 nan 0.000 0.539 92 V N 4.443 124.195 119.914 -0.270 0.000 2.222 92 V HA 0.597 4.716 4.120 -0.001 0.000 0.253 92 V C 0.916 176.928 176.094 -0.137 0.000 1.210 92 V CA -0.019 62.107 62.300 -0.290 0.000 1.079 92 V CB -0.437 30.992 31.823 -0.657 0.000 1.265 92 V HN 1.107 nan 8.190 nan 0.000 0.494 93 G N 2.510 111.263 108.800 -0.079 0.000 2.650 93 G HA2 0.446 4.405 3.960 -0.001 0.000 0.310 93 G HA3 0.446 4.405 3.960 -0.001 0.000 0.310 93 G C 0.420 175.325 174.900 0.008 0.000 1.270 93 G CA 0.383 45.480 45.100 -0.005 0.000 0.810 93 G HN 0.396 nan 8.290 nan 0.000 0.493 94 T N -3.199 111.376 114.554 0.036 0.000 3.014 94 T HA 0.364 4.714 4.350 -0.001 0.000 0.250 94 T C 0.170 174.915 174.700 0.074 0.000 1.060 94 T CA 1.184 63.313 62.100 0.048 0.000 1.040 94 T CB 0.510 69.404 68.868 0.043 0.000 0.971 94 T HN 0.445 nan 8.240 nan 0.000 0.497 95 D N 0.100 120.549 120.400 0.081 0.000 2.665 95 D HA 0.359 4.999 4.640 -0.001 0.000 0.287 95 D C -1.931 174.441 176.300 0.120 0.000 1.266 95 D CA -0.627 53.439 54.000 0.111 0.000 0.830 95 D CB 1.922 42.765 40.800 0.072 0.000 1.356 95 D HN 0.135 nan 8.370 nan 0.000 0.437 96 N N 1.553 120.339 118.700 0.142 0.000 2.519 96 N HA 0.331 5.071 4.740 -0.001 0.000 0.291 96 N C -1.451 174.100 175.510 0.069 0.000 1.107 96 N CA -0.273 52.848 53.050 0.118 0.000 0.904 96 N CB 1.078 39.687 38.487 0.203 0.000 1.500 96 N HN 0.341 nan 8.380 nan 0.000 0.510 97 I N 2.935 123.538 120.570 0.054 0.000 2.354 97 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 97 I C 0.114 176.255 176.117 0.039 0.000 0.989 97 I CA -0.955 60.367 61.300 0.035 0.000 1.188 97 I CB 1.952 39.972 38.000 0.034 0.000 1.342 97 I HN 0.126 nan 8.210 nan 0.000 0.457 98 V N 6.684 126.597 119.914 -0.002 0.000 2.465 98 V HA 0.233 4.353 4.120 -0.001 0.000 0.279 98 V C -0.378 175.703 176.094 -0.022 0.000 1.045 98 V CA -0.608 61.653 62.300 -0.067 0.000 0.938 98 V CB 0.662 32.422 31.823 -0.105 0.000 0.986 98 V HN 0.578 nan 8.190 nan 0.000 0.467 99 Y N 2.180 122.416 120.300 -0.107 0.000 2.403 99 Y HA 0.835 5.384 4.550 -0.001 0.000 0.323 99 Y C 0.430 176.198 175.900 -0.221 0.000 1.226 99 Y CA -0.756 57.265 58.100 -0.130 0.000 1.235 99 Y CB 1.124 39.525 38.460 -0.098 0.000 1.248 99 Y HN 0.685 nan 8.280 nan 0.000 0.489 100 T N -1.952 112.483 114.554 -0.198 0.000 2.949 100 T HA 0.276 4.625 4.350 -0.001 0.000 0.287 100 T C -0.005 174.402 174.700 -0.489 0.000 1.034 100 T CA -0.656 61.078 62.100 -0.609 0.000 1.018 100 T CB 1.399 69.732 68.868 -0.891 0.000 1.135 100 T HN 0.651 nan 8.240 nan 0.000 0.532 101 D N -0.426 119.458 120.400 -0.860 0.000 2.348 101 D HA 0.060 4.700 4.640 -0.001 0.000 0.216 101 D C 1.040 177.299 176.300 -0.068 0.000 0.970 101 D CA 0.694 54.446 54.000 -0.413 0.000 0.889 101 D CB -0.073 40.501 40.800 -0.377 0.000 0.912 101 D HN 0.723 nan 8.370 nan 0.000 0.524 102 W N 0.686 122.011 121.300 0.042 0.000 3.047 102 W HA 0.137 4.796 4.660 -0.001 0.000 0.250 102 W C 1.024 177.565 176.519 0.035 0.000 1.314 102 W CA -0.608 56.755 57.345 0.029 0.000 1.540 102 W CB 0.419 29.891 29.460 0.021 0.000 1.127 102 W HN -0.163 nan 8.180 nan 0.000 0.679 103 Q N -0.444 119.492 119.800 0.227 0.000 2.416 103 Q HA 0.346 4.686 4.340 -0.001 0.000 0.281 103 Q C -0.363 175.702 176.000 0.108 0.000 1.067 103 Q CA -1.072 54.824 55.803 0.154 0.000 0.809 103 Q CB 2.200 31.020 28.738 0.136 0.000 1.418 103 Q HN -0.121 nan 8.270 nan 0.000 0.411 104 R N 1.355 121.909 120.500 0.090 0.000 2.640 104 R HA -0.020 4.320 4.340 -0.001 0.000 0.270 104 R C -0.639 175.717 176.300 0.093 0.000 1.024 104 R CA 0.628 56.778 56.100 0.082 0.000 1.085 104 R CB 0.159 30.500 30.300 0.069 0.000 0.963 104 R HN 0.612 nan 8.270 nan 0.000 0.426 105 D N 1.411 121.878 120.400 0.112 0.000 2.772 105 D HA -0.180 4.459 4.640 -0.001 0.000 0.233 105 D C -0.013 176.364 176.300 0.130 0.000 1.143 105 D CA 0.689 54.806 54.000 0.195 0.000 0.700 105 D CB -0.899 40.061 40.800 0.266 0.000 1.076 105 D HN 0.560 nan 8.370 nan 0.000 0.430 106 N N -0.915 117.817 118.700 0.054 0.000 2.453 106 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 106 N C 1.437 176.868 175.510 -0.131 0.000 1.041 106 N CA 0.569 53.640 53.050 0.035 0.000 0.900 106 N CB -0.239 38.321 38.487 0.121 0.000 0.961 106 N HN 0.589 nan 8.380 nan 0.000 0.443 107 Y N 0.404 120.289 120.300 -0.692 0.000 2.145 107 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 107 Y C 1.446 176.939 175.900 -0.679 0.000 1.145 107 Y CA 1.508 58.859 58.100 -1.249 0.000 1.148 107 Y CB -0.617 36.850 38.460 -1.654 0.000 0.981 107 Y HN -0.088 nan 8.280 nan 0.000 0.507 108 F N 0.186 119.988 119.950 -0.247 0.000 2.641 108 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 108 F C 2.349 178.032 175.800 -0.196 0.000 1.146 108 F CA 0.796 58.640 58.000 -0.260 0.000 1.464 108 F CB -0.735 38.194 39.000 -0.120 0.000 1.101 108 F HN 0.221 nan 8.300 nan 0.000 0.585 109 A N -0.437 122.370 122.820 -0.023 0.000 2.081 109 A HA 0.296 4.616 4.320 -0.001 0.000 0.214 109 A C 2.307 179.859 177.584 -0.053 0.000 1.158 109 A CA 0.949 52.971 52.037 -0.025 0.000 0.724 109 A CB -0.729 18.275 19.000 0.007 0.000 0.826 109 A HN 0.231 nan 8.150 nan 0.000 0.463 110 A N 0.100 122.857 122.820 -0.105 0.000 1.970 110 A HA 0.103 4.422 4.320 -0.001 0.000 0.216 110 A C 2.008 179.520 177.584 -0.120 0.000 1.170 110 A CA 1.022 53.014 52.037 -0.076 0.000 0.645 110 A CB -0.440 18.559 19.000 -0.003 0.000 0.816 110 A HN 0.442 nan 8.150 nan 0.000 0.447 111 I N -0.758 119.669 120.570 -0.238 0.000 2.113 111 I HA -0.296 3.873 4.170 -0.001 0.000 0.238 111 I C 2.773 178.883 176.117 -0.012 0.000 1.070 111 I CA 1.673 62.862 61.300 -0.185 0.000 1.332 111 I CB -0.480 37.352 38.000 -0.279 0.000 1.044 111 I HN 0.422 nan 8.210 nan 0.000 0.402 112 Q N 0.126 119.927 119.800 0.002 0.000 2.230 112 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 112 Q C 2.188 178.201 176.000 0.021 0.000 0.963 112 Q CA 0.938 56.764 55.803 0.037 0.000 0.866 112 Q CB 0.037 28.733 28.738 -0.069 0.000 0.931 112 Q HN 0.446 nan 8.270 nan 0.000 0.452 113 Q N -0.225 119.573 119.800 -0.002 0.000 2.077 113 Q HA -0.239 4.100 4.340 -0.001 0.000 0.206 113 Q C 1.775 177.781 176.000 0.011 0.000 0.989 113 Q CA 1.759 57.563 55.803 0.002 0.000 0.853 113 Q CB -0.094 28.643 28.738 -0.003 0.000 0.907 113 Q HN 0.414 nan 8.270 nan 0.000 0.418 114 A N -0.244 122.580 122.820 0.007 0.000 1.970 114 A HA 0.031 4.350 4.320 -0.001 0.000 0.216 114 A C 1.020 178.613 177.584 0.015 0.000 1.170 114 A CA 0.518 52.559 52.037 0.007 0.000 0.645 114 A CB 0.273 19.267 19.000 -0.010 0.000 0.816 114 A HN 0.366 nan 8.150 nan 0.000 0.447 115 L N -0.142 121.105 121.223 0.039 0.000 2.502 115 L HA 0.434 4.773 4.340 -0.001 0.000 0.249 115 L C -2.329 174.628 176.870 0.145 0.000 1.446 115 L CA -1.568 53.304 54.840 0.053 0.000 0.887 115 L CB 1.418 43.476 42.059 -0.002 0.000 1.126 115 L HN -0.093 nan 8.230 nan 0.000 0.509 116 P HA -0.162 nan 4.420 nan 0.000 0.216 116 P C -0.634 176.744 177.300 0.131 0.000 1.150 116 P CA 1.360 64.511 63.100 0.086 0.000 0.843 116 P CB -0.027 31.698 31.700 0.042 0.000 0.787 117 K N -2.038 118.435 120.400 0.122 0.000 2.512 117 K HA 0.804 5.123 4.320 -0.001 0.000 0.263 117 K C -1.713 174.933 176.600 0.078 0.000 0.966 117 K CA -1.248 55.122 56.287 0.139 0.000 0.851 117 K CB 2.410 34.952 32.500 0.069 0.000 1.395 117 K HN -0.095 nan 8.250 nan 0.000 0.440 118 A N 1.316 124.174 122.820 0.063 0.000 2.573 118 A HA 0.385 4.704 4.320 -0.001 0.000 0.299 118 A C -0.672 176.894 177.584 -0.030 0.000 1.060 118 A CA -0.872 51.140 52.037 -0.041 0.000 0.736 118 A CB 1.543 20.449 19.000 -0.157 0.000 1.280 118 A HN 0.830 nan 8.150 nan 0.000 0.401 119 R N 0.064 120.542 120.500 -0.037 0.000 2.265 119 R HA 0.233 4.573 4.340 -0.001 0.000 0.194 119 R C 0.655 176.930 176.300 -0.041 0.000 0.931 119 R CA 0.607 56.694 56.100 -0.022 0.000 1.032 119 R CB 0.489 30.779 30.300 -0.018 0.000 0.980 119 R HN 0.550 nan 8.270 nan 0.000 0.497 120 R N 1.079 121.536 120.500 -0.072 0.000 2.531 120 R HA 0.359 4.698 4.340 -0.001 0.000 0.293 120 R C -1.536 174.693 176.300 -0.119 0.000 1.124 120 R CA -0.279 55.773 56.100 -0.079 0.000 0.945 120 R CB 0.979 31.240 30.300 -0.066 0.000 1.195 120 R HN -0.023 nan 8.270 nan 0.000 0.433 121 I N 2.337 122.824 120.570 -0.137 0.000 2.441 121 I HA 0.396 4.565 4.170 -0.001 0.000 0.295 121 I C 0.796 176.830 176.117 -0.137 0.000 0.994 121 I CA -1.096 60.097 61.300 -0.178 0.000 1.144 121 I CB 2.156 40.001 38.000 -0.259 0.000 1.314 121 I HN 0.651 nan 8.210 nan 0.000 0.445 122 G N 6.950 115.650 108.800 -0.168 0.000 2.333 122 G HA2 0.599 4.559 3.960 -0.001 0.000 0.290 122 G HA3 0.599 4.559 3.960 -0.001 0.000 0.290 122 G C -0.452 174.330 174.900 -0.196 0.000 1.150 122 G CA -0.272 44.729 45.100 -0.165 0.000 0.895 122 G HN 0.656 nan 8.290 nan 0.000 0.444 123 I N -1.232 119.282 120.570 -0.094 0.000 3.002 123 I HA 0.585 4.754 4.170 -0.001 0.000 0.310 123 I C -0.398 175.761 176.117 0.070 0.000 1.087 123 I CA -1.336 59.950 61.300 -0.022 0.000 1.017 123 I CB 2.584 40.629 38.000 0.074 0.000 1.226 123 I HN 0.323 nan 8.210 nan 0.000 0.443 124 E N 2.502 122.796 120.200 0.157 0.000 1.893 124 E HA 0.157 4.507 4.350 -0.001 0.000 0.269 124 E C 0.151 176.954 176.600 0.339 0.000 1.129 124 E CA -0.070 56.480 56.400 0.251 0.000 0.904 124 E CB 0.051 29.919 29.700 0.280 0.000 1.077 124 E HN 0.628 nan 8.360 nan 0.000 0.407 125 H N 1.975 121.119 119.070 0.124 0.000 2.492 125 H HA -0.128 4.427 4.556 -0.001 0.000 0.296 125 H C 0.928 176.325 175.328 0.115 0.000 1.095 125 H CA 0.997 57.107 56.048 0.104 0.000 1.281 125 H CB 0.450 30.262 29.762 0.083 0.000 1.374 125 H HN 0.502 nan 8.280 nan 0.000 0.545 126 D N -1.604 118.975 120.400 0.299 0.000 2.460 126 D HA -0.052 4.587 4.640 -0.001 0.000 0.229 126 D C 1.108 177.576 176.300 0.280 0.000 1.170 126 D CA 0.192 54.328 54.000 0.227 0.000 0.827 126 D CB -0.239 40.681 40.800 0.201 0.000 0.973 126 D HN 0.558 nan 8.370 nan 0.000 0.496 127 H N -0.877 118.288 119.070 0.158 0.000 2.612 127 H HA 0.116 4.671 4.556 -0.001 0.000 0.193 127 H C -0.209 175.191 175.328 0.120 0.000 0.875 127 H CA -0.324 55.814 56.048 0.150 0.000 0.923 127 H CB 0.263 30.128 29.762 0.171 0.000 1.170 127 H HN 0.071 nan 8.280 nan 0.000 0.459 128 L N 4.911 126.261 121.223 0.211 0.000 2.499 128 L HA 0.085 4.425 4.340 -0.001 0.000 0.273 128 L C 0.133 177.007 176.870 0.006 0.000 1.195 128 L CA 0.093 55.007 54.840 0.124 0.000 0.882 128 L CB 0.379 42.555 42.059 0.194 0.000 1.133 128 L HN 0.513 nan 8.230 nan 0.000 0.483 129 N N 3.874 122.561 118.700 -0.021 0.000 2.458 129 N HA 0.256 4.995 4.740 -0.001 0.000 0.271 129 N C 0.810 176.321 175.510 0.002 0.000 1.210 129 N CA -0.633 52.401 53.050 -0.025 0.000 0.978 129 N CB 0.410 38.876 38.487 -0.035 0.000 1.206 129 N HN 0.546 nan 8.380 nan 0.000 0.536 130 L N -1.193 120.023 121.223 -0.011 0.000 2.012 130 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 130 L C 2.568 179.438 176.870 0.000 0.000 1.073 130 L CA 1.735 56.567 54.840 -0.013 0.000 0.748 130 L CB -0.663 41.385 42.059 -0.019 0.000 0.891 130 L HN 0.762 nan 8.230 nan 0.000 0.431 131 Q N 0.794 120.599 119.800 0.008 0.000 2.124 131 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 131 Q C 1.760 177.781 176.000 0.036 0.000 0.977 131 Q CA 1.971 57.781 55.803 0.012 0.000 0.850 131 Q CB -0.075 28.675 28.738 0.021 0.000 0.901 131 Q HN 0.591 nan 8.270 nan 0.000 0.429 132 N N -0.243 118.510 118.700 0.089 0.000 2.354 132 N HA -0.097 4.642 4.740 -0.001 0.000 0.179 132 N C 1.876 177.483 175.510 0.161 0.000 1.021 132 N CA 0.273 53.452 53.050 0.215 0.000 0.887 132 N CB -0.009 38.673 38.487 0.324 0.000 0.974 132 N HN 0.160 nan 8.380 nan 0.000 0.437 133 R N 1.682 122.233 120.500 0.086 0.000 2.075 133 R HA -0.085 4.254 4.340 -0.001 0.000 0.226 133 R C 0.615 176.917 176.300 0.003 0.000 1.114 133 R CA 1.321 57.458 56.100 0.062 0.000 0.972 133 R CB -0.205 30.116 30.300 0.034 0.000 0.869 133 R HN 0.098 nan 8.270 nan 0.000 0.437 134 D N 1.107 121.490 120.400 -0.028 0.000 2.190 134 D HA -0.158 4.481 4.640 -0.001 0.000 0.200 134 D C 1.789 178.008 176.300 -0.135 0.000 0.992 134 D CA 1.340 55.301 54.000 -0.064 0.000 0.854 134 D CB 0.008 40.773 40.800 -0.058 0.000 0.936 134 D HN 0.355 nan 8.370 nan 0.000 0.462 135 K N -0.249 120.021 120.400 -0.217 0.000 2.057 135 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 135 K C 2.015 178.302 176.600 -0.521 0.000 1.050 135 K CA 0.540 56.512 56.287 -0.525 0.000 0.935 135 K CB -0.112 31.745 32.500 -1.071 0.000 0.715 135 K HN 0.085 nan 8.250 nan 0.000 0.439 136 L N 0.774 121.846 121.223 -0.251 0.000 2.162 136 L HA 0.100 4.439 4.340 -0.001 0.000 0.205 136 L C 2.125 179.062 176.870 0.110 0.000 1.086 136 L CA 1.227 56.087 54.840 0.034 0.000 0.778 136 L CB -0.409 41.774 42.059 0.206 0.000 0.928 136 L HN 0.078 nan 8.230 nan 0.000 0.446 137 A N -0.491 122.352 122.820 0.037 0.000 2.070 137 A HA -0.009 4.310 4.320 -0.001 0.000 0.220 137 A C 2.278 179.864 177.584 0.002 0.000 1.159 137 A CA 1.517 53.582 52.037 0.048 0.000 0.656 137 A CB -0.808 18.198 19.000 0.010 0.000 0.800 137 A HN 0.530 nan 8.150 nan 0.000 0.453 138 A N -1.362 121.411 122.820 -0.078 0.000 2.095 138 A HA 0.198 4.517 4.320 -0.001 0.000 0.212 138 A C 1.961 179.451 177.584 -0.156 0.000 1.162 138 A CA 0.648 52.620 52.037 -0.107 0.000 0.753 138 A CB -0.148 18.771 19.000 -0.135 0.000 0.840 138 A HN 0.281 nan 8.150 nan 0.000 0.468 139 R N -1.236 119.132 120.500 -0.219 0.000 2.189 139 R HA 0.033 4.373 4.340 -0.001 0.000 0.218 139 R C -0.669 175.257 176.300 -0.623 0.000 1.074 139 R CA 0.807 56.660 56.100 -0.411 0.000 0.991 139 R CB -0.438 29.585 30.300 -0.461 0.000 0.883 139 R HN 0.594 nan 8.270 nan 0.000 0.457 140 Y N -1.214 119.058 120.300 -0.047 0.000 2.512 140 Y HA 0.283 4.832 4.550 -0.001 0.000 0.326 140 Y C -1.788 174.093 175.900 -0.031 0.000 1.008 140 Y CA -2.172 55.908 58.100 -0.033 0.000 1.139 140 Y CB 1.459 39.903 38.460 -0.027 0.000 1.137 140 Y HN -0.001 nan 8.280 nan 0.000 0.630 141 P HA -0.159 nan 4.420 nan 0.000 0.222 141 P C 0.888 178.211 177.300 0.039 0.000 1.147 141 P CA 1.685 64.801 63.100 0.027 0.000 0.790 141 P CB 0.402 32.098 31.700 -0.007 0.000 0.780 142 D N 0.105 120.538 120.400 0.054 0.000 2.137 142 D HA -0.026 4.614 4.640 -0.001 0.000 0.202 142 D C 0.956 177.285 176.300 0.048 0.000 0.970 142 D CA 0.162 54.188 54.000 0.043 0.000 0.837 142 D CB -0.845 39.981 40.800 0.044 0.000 0.981 142 D HN 0.030 nan 8.370 nan 0.000 0.475 143 A N 1.025 123.892 122.820 0.080 0.000 2.520 143 A HA 0.001 4.320 4.320 -0.001 0.000 0.235 143 A C 0.252 177.845 177.584 0.015 0.000 1.065 143 A CA -0.019 52.037 52.037 0.031 0.000 0.764 143 A CB 0.032 19.023 19.000 -0.016 0.000 1.002 143 A HN 0.240 nan 8.150 nan 0.000 0.502 144 E N 0.934 121.131 120.200 -0.006 0.000 2.259 144 E HA 0.421 4.770 4.350 -0.001 0.000 0.281 144 E C -1.103 175.489 176.600 -0.013 0.000 1.037 144 E CA -0.139 56.258 56.400 -0.004 0.000 0.854 144 E CB 0.361 30.053 29.700 -0.013 0.000 1.051 144 E HN 0.547 nan 8.360 nan 0.000 0.409 145 L N 4.386 125.617 121.223 0.013 0.000 2.307 145 L HA 0.541 4.880 4.340 -0.001 0.000 0.284 145 L C -0.605 176.292 176.870 0.045 0.000 1.023 145 L CA -0.836 54.014 54.840 0.018 0.000 0.810 145 L CB 1.622 43.712 42.059 0.052 0.000 1.231 145 L HN 0.287 nan 8.230 nan 0.000 0.423 146 V N 1.261 121.177 119.914 0.003 0.000 2.925 146 V HA 0.233 4.352 4.120 -0.001 0.000 0.311 146 V C -0.796 175.219 176.094 -0.132 0.000 1.104 146 V CA -0.700 61.572 62.300 -0.047 0.000 0.954 146 V CB 2.706 34.501 31.823 -0.048 0.000 1.022 146 V HN 0.729 nan 8.190 nan 0.000 0.427 147 D N 1.716 121.915 120.400 -0.336 0.000 2.424 147 D HA 0.277 4.916 4.640 -0.001 0.000 0.244 147 D C 0.646 176.883 176.300 -0.105 0.000 1.134 147 D CA 0.376 54.137 54.000 -0.397 0.000 0.881 147 D CB 1.552 41.929 40.800 -0.705 0.000 1.191 147 D HN 0.371 nan 8.370 nan 0.000 0.445 148 V N 0.995 120.894 119.914 -0.024 0.000 3.432 148 V HA 0.400 4.519 4.120 -0.001 0.000 0.298 148 V C 1.671 177.833 176.094 0.114 0.000 1.464 148 V CA 0.412 62.759 62.300 0.079 0.000 1.046 148 V CB -0.151 31.744 31.823 0.119 0.000 0.887 148 V HN 0.514 nan 8.190 nan 0.000 0.441 149 A N 1.561 124.446 122.820 0.108 0.000 1.902 149 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 149 A C 2.414 180.060 177.584 0.104 0.000 1.181 149 A CA 2.279 54.419 52.037 0.172 0.000 0.623 149 A CB -0.830 18.281 19.000 0.185 0.000 0.818 149 A HN 0.978 nan 8.150 nan 0.000 0.443 150 A N -0.298 122.556 122.820 0.057 0.000 1.978 150 A HA 0.139 4.458 4.320 -0.001 0.000 0.220 150 A C 2.414 179.995 177.584 -0.006 0.000 1.170 150 A CA 2.118 54.172 52.037 0.028 0.000 0.636 150 A CB -0.784 18.229 19.000 0.021 0.000 0.810 150 A HN 1.021 nan 8.150 nan 0.000 0.448 151 A N -1.437 121.356 122.820 -0.045 0.000 1.930 151 A HA -0.028 4.292 4.320 -0.001 0.000 0.215 151 A C 2.156 179.651 177.584 -0.147 0.000 1.176 151 A CA 1.409 53.339 52.037 -0.178 0.000 0.632 151 A CB -0.914 17.819 19.000 -0.445 0.000 0.819 151 A HN 0.597 nan 8.150 nan 0.000 0.445 152 C N -0.451 118.838 119.300 -0.019 0.000 2.468 152 C HA 0.033 4.492 4.460 -0.001 0.000 0.277 152 C C 2.745 177.719 174.990 -0.026 0.000 1.400 152 C CA 1.008 60.059 59.018 0.054 0.000 1.770 152 C CB -1.225 26.645 27.740 0.216 0.000 1.905 152 C HN 0.826 nan 8.230 nan 0.000 0.519 153 M N 1.022 120.614 119.600 -0.014 0.000 2.254 153 M HA 0.026 4.505 4.480 -0.001 0.000 0.265 153 M C 1.841 178.099 176.300 -0.069 0.000 1.066 153 M CA 1.784 57.049 55.300 -0.059 0.000 1.123 153 M CB -0.790 31.788 32.600 -0.038 0.000 1.388 153 M HN 0.086 nan 8.290 nan 0.000 0.425 154 R N -0.182 120.291 120.500 -0.045 0.000 2.275 154 R HA 0.222 4.562 4.340 -0.001 0.000 0.199 154 R C 1.783 178.061 176.300 -0.037 0.000 0.989 154 R CA 0.923 57.004 56.100 -0.033 0.000 1.016 154 R CB -0.320 29.967 30.300 -0.021 0.000 0.918 154 R HN 0.518 nan 8.270 nan 0.000 0.473 155 M N -0.389 119.182 119.600 -0.049 0.000 2.388 155 M HA -0.010 4.470 4.480 -0.001 0.000 0.265 155 M C 1.757 178.012 176.300 -0.075 0.000 1.088 155 M CA 1.288 56.573 55.300 -0.025 0.000 1.134 155 M CB 0.160 32.779 32.600 0.031 0.000 1.384 155 M HN 0.003 nan 8.290 nan 0.000 0.447 156 R N -0.108 120.267 120.500 -0.208 0.000 2.193 156 R HA 0.098 4.438 4.340 -0.001 0.000 0.213 156 R C 1.916 178.135 176.300 -0.135 0.000 1.055 156 R CA 0.755 56.658 56.100 -0.328 0.000 0.995 156 R CB -0.232 29.681 30.300 -0.646 0.000 0.893 156 R HN 0.389 nan 8.270 nan 0.000 0.459 157 M N 0.563 120.117 119.600 -0.076 0.000 2.260 157 M HA -0.115 4.364 4.480 -0.001 0.000 0.261 157 M C 0.629 176.944 176.300 0.024 0.000 1.066 157 M CA 1.410 56.703 55.300 -0.011 0.000 1.082 157 M CB 0.028 32.629 32.600 0.002 0.000 1.388 157 M HN 0.031 nan 8.290 nan 0.000 0.419 158 I N 0.464 121.042 120.570 0.013 0.000 2.377 158 I HA 0.209 4.379 4.170 -0.001 0.000 0.293 158 I C -0.276 175.849 176.117 0.013 0.000 0.987 158 I CA -0.895 60.426 61.300 0.035 0.000 1.185 158 I CB 1.600 39.615 38.000 0.026 0.000 1.341 158 I HN -0.147 nan 8.210 nan 0.000 0.455 159 K N 3.798 124.210 120.400 0.020 0.000 2.185 159 K HA 0.280 4.599 4.320 -0.001 0.000 0.271 159 K C 0.077 176.450 176.600 -0.378 0.000 1.013 159 K CA -0.312 55.896 56.287 -0.133 0.000 0.943 159 K CB 1.027 33.509 32.500 -0.031 0.000 0.998 159 K HN 0.661 nan 8.250 nan 0.000 0.468 160 S N 0.752 116.216 115.700 -0.394 0.000 2.617 160 S HA 0.397 4.866 4.470 -0.001 0.000 0.269 160 S C 1.287 175.526 174.600 -0.600 0.000 1.292 160 S CA -0.197 57.756 58.200 -0.411 0.000 1.010 160 S CB 1.431 64.429 63.200 -0.337 0.000 0.944 160 S HN 0.564 nan 8.310 nan 0.000 0.536 161 A N 1.399 124.015 122.820 -0.341 0.000 1.903 161 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 161 A C 2.104 179.635 177.584 -0.088 0.000 1.191 161 A CA 2.090 54.045 52.037 -0.136 0.000 0.638 161 A CB -1.358 17.628 19.000 -0.024 0.000 0.823 161 A HN 0.977 nan 8.150 nan 0.000 0.451 162 E N -0.755 119.366 120.200 -0.132 0.000 2.110 162 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 162 E C 2.038 178.625 176.600 -0.021 0.000 0.988 162 E CA 1.264 57.640 56.400 -0.039 0.000 0.804 162 E CB -0.166 29.465 29.700 -0.115 0.000 0.745 162 E HN 0.760 nan 8.360 nan 0.000 0.458 163 E N -0.366 119.677 120.200 -0.261 0.000 2.106 163 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 163 E C 1.863 178.516 176.600 0.088 0.000 0.984 163 E CA 0.884 57.189 56.400 -0.158 0.000 0.806 163 E CB -0.086 29.497 29.700 -0.195 0.000 0.750 163 E HN 0.494 nan 8.360 nan 0.000 0.458 164 H N -0.471 118.617 119.070 0.031 0.000 2.357 164 H HA -0.069 4.486 4.556 -0.001 0.000 0.301 164 H C 2.257 177.602 175.328 0.028 0.000 1.082 164 H CA 0.906 56.975 56.048 0.035 0.000 1.342 164 H CB 0.258 30.023 29.762 0.005 0.000 1.389 164 H HN -0.028 nan 8.280 nan 0.000 0.511 165 V N 1.016 121.018 119.914 0.147 0.000 2.407 165 V HA -0.291 3.829 4.120 -0.001 0.000 0.248 165 V C 2.396 178.549 176.094 0.097 0.000 1.055 165 V CA 1.846 64.178 62.300 0.053 0.000 1.049 165 V CB -0.373 31.485 31.823 0.059 0.000 0.662 165 V HN 0.411 nan 8.190 nan 0.000 0.455 166 M N 0.085 119.811 119.600 0.210 0.000 2.200 166 M HA -0.011 4.468 4.480 -0.001 0.000 0.265 166 M C 1.843 178.295 176.300 0.254 0.000 1.066 166 M CA 1.807 57.274 55.300 0.277 0.000 1.127 166 M CB -0.585 32.103 32.600 0.147 0.000 1.379 166 M HN 0.240 nan 8.290 nan 0.000 0.420 167 I N -0.417 120.288 120.570 0.224 0.000 2.493 167 I HA -0.250 3.919 4.170 -0.001 0.000 0.254 167 I C 2.280 178.471 176.117 0.122 0.000 1.160 167 I CA 0.943 62.370 61.300 0.213 0.000 1.445 167 I CB -0.476 37.664 38.000 0.233 0.000 1.086 167 I HN 0.337 nan 8.210 nan 0.000 0.433 168 R N -0.133 120.415 120.500 0.079 0.000 2.073 168 R HA -0.158 4.182 4.340 -0.001 0.000 0.234 168 R C 2.229 178.564 176.300 0.058 0.000 1.134 168 R CA 1.505 57.612 56.100 0.011 0.000 0.952 168 R CB -0.532 29.722 30.300 -0.076 0.000 0.850 168 R HN 0.464 nan 8.270 nan 0.000 0.433 169 H N -0.993 118.128 119.070 0.085 0.000 2.387 169 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 169 H C 2.190 177.579 175.328 0.102 0.000 1.090 169 H CA 0.863 56.962 56.048 0.086 0.000 1.332 169 H CB -0.022 29.849 29.762 0.182 0.000 1.386 169 H HN 0.365 nan 8.280 nan 0.000 0.516 170 G N 0.068 109.031 108.800 0.272 0.000 2.402 170 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 170 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 170 G C 1.875 176.816 174.900 0.068 0.000 1.162 170 G CA 0.623 45.819 45.100 0.159 0.000 0.777 170 G HN 0.472 nan 8.290 nan 0.000 0.539 171 A N 0.703 123.554 122.820 0.051 0.000 1.978 171 A HA -0.046 4.273 4.320 -0.001 0.000 0.220 171 A C 2.291 179.887 177.584 0.020 0.000 1.170 171 A CA 1.883 53.923 52.037 0.005 0.000 0.636 171 A CB -0.441 18.555 19.000 -0.006 0.000 0.810 171 A HN 0.400 nan 8.150 nan 0.000 0.448 172 R N -0.002 120.529 120.500 0.052 0.000 2.073 172 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 172 R C 1.878 178.201 176.300 0.038 0.000 1.134 172 R CA 1.896 58.029 56.100 0.054 0.000 0.952 172 R CB -0.439 29.907 30.300 0.077 0.000 0.850 172 R HN 0.539 nan 8.270 nan 0.000 0.433 173 I N 0.952 121.546 120.570 0.040 0.000 2.226 173 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 173 I C 2.614 178.703 176.117 -0.048 0.000 1.100 173 I CA 1.288 62.593 61.300 0.008 0.000 1.374 173 I CB -0.464 37.559 38.000 0.037 0.000 1.057 173 I HN 0.303 nan 8.210 nan 0.000 0.413 174 A N 0.586 123.358 122.820 -0.081 0.000 1.930 174 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 174 A C 1.924 179.405 177.584 -0.170 0.000 1.175 174 A CA 1.827 53.757 52.037 -0.180 0.000 0.627 174 A CB -0.510 18.354 19.000 -0.227 0.000 0.815 174 A HN 0.326 nan 8.150 nan 0.000 0.443 175 D N 0.332 120.692 120.400 -0.067 0.000 2.104 175 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 175 D C 1.803 178.120 176.300 0.029 0.000 0.994 175 D CA 1.359 55.369 54.000 0.016 0.000 0.830 175 D CB -0.410 40.458 40.800 0.112 0.000 0.959 175 D HN 0.530 nan 8.370 nan 0.000 0.452 176 I N 0.728 121.301 120.570 0.006 0.000 2.286 176 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 176 I C 2.432 178.524 176.117 -0.041 0.000 1.115 176 I CA 1.296 62.597 61.300 0.003 0.000 1.392 176 I CB -0.364 37.629 38.000 -0.013 0.000 1.065 176 I HN 0.019 nan 8.210 nan 0.000 0.418 177 G N 0.287 109.025 108.800 -0.103 0.000 2.448 177 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.218 177 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.218 177 G C 1.686 176.487 174.900 -0.164 0.000 1.135 177 G CA 0.644 45.660 45.100 -0.141 0.000 0.784 177 G HN 0.480 nan 8.290 nan 0.000 0.543 178 G N 1.414 110.074 108.800 -0.234 0.000 2.459 178 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.217 178 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.217 178 G C 2.062 176.987 174.900 0.041 0.000 1.183 178 G CA 1.596 46.459 45.100 -0.394 0.000 0.776 178 G HN 0.582 nan 8.290 nan 0.000 0.552 179 A N 0.981 123.942 122.820 0.235 0.000 1.933 179 A HA 0.265 4.584 4.320 -0.001 0.000 0.218 179 A C 2.733 180.390 177.584 0.122 0.000 1.175 179 A CA 2.299 54.484 52.037 0.246 0.000 0.628 179 A CB -0.655 18.445 19.000 0.167 0.000 0.814 179 A HN 0.879 nan 8.150 nan 0.000 0.444 180 A N -0.868 121.984 122.820 0.054 0.000 2.119 180 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 180 A C 2.076 179.731 177.584 0.118 0.000 1.152 180 A CA 1.226 53.312 52.037 0.080 0.000 0.708 180 A CB -0.520 18.435 19.000 -0.075 0.000 0.805 180 A HN 0.310 nan 8.150 nan 0.000 0.460 181 V N -0.473 119.440 119.914 -0.002 0.000 2.358 181 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 181 V C 2.526 178.570 176.094 -0.084 0.000 1.047 181 V CA 2.039 64.273 62.300 -0.110 0.000 1.035 181 V CB -0.502 31.226 31.823 -0.158 0.000 0.658 181 V HN 0.384 nan 8.190 nan 0.000 0.452 182 V N -0.392 119.543 119.914 0.035 0.000 2.453 182 V HA -0.217 3.903 4.120 -0.001 0.000 0.247 182 V C 2.364 178.468 176.094 0.016 0.000 1.048 182 V CA 1.932 64.266 62.300 0.057 0.000 1.049 182 V CB -0.489 31.427 31.823 0.155 0.000 0.672 182 V HN 0.608 nan 8.190 nan 0.000 0.457 183 E N 0.449 120.669 120.200 0.033 0.000 2.077 183 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 183 E C 2.221 178.758 176.600 -0.104 0.000 0.989 183 E CA 1.356 57.757 56.400 0.002 0.000 0.800 183 E CB -0.197 29.548 29.700 0.076 0.000 0.746 183 E HN 0.575 nan 8.360 nan 0.000 0.452 184 A N 0.724 123.450 122.820 -0.157 0.000 2.067 184 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 184 A C 1.061 178.507 177.584 -0.229 0.000 1.158 184 A CA 0.151 51.994 52.037 -0.323 0.000 0.661 184 A CB -0.198 18.609 19.000 -0.322 0.000 0.801 184 A HN 0.267 nan 8.150 nan 0.000 0.452 185 L N 0.408 121.529 121.223 -0.170 0.000 2.360 185 L HA 0.560 4.900 4.340 -0.001 0.000 0.276 185 L C 0.179 177.008 176.870 -0.069 0.000 1.121 185 L CA 0.549 55.307 54.840 -0.137 0.000 0.845 185 L CB 0.450 42.456 42.059 -0.088 0.000 1.143 185 L HN 0.179 nan 8.230 nan 0.000 0.452 186 G N 3.515 112.283 108.800 -0.053 0.000 2.761 186 G HA2 0.279 4.238 3.960 -0.001 0.000 0.296 186 G HA3 0.279 4.238 3.960 -0.001 0.000 0.296 186 G C -1.648 173.240 174.900 -0.021 0.000 1.416 186 G CA -0.757 44.318 45.100 -0.041 0.000 1.105 186 G HN 0.604 nan 8.290 nan 0.000 0.565 187 D N 1.457 121.852 120.400 -0.009 0.000 2.493 187 D HA 0.233 4.872 4.640 -0.001 0.000 0.240 187 D C 0.981 177.275 176.300 -0.010 0.000 1.142 187 D CA 0.986 54.984 54.000 -0.003 0.000 0.872 187 D CB 0.633 41.437 40.800 0.006 0.000 1.173 187 D HN 0.404 nan 8.370 nan 0.000 0.467 188 Q N 0.100 119.895 119.800 -0.007 0.000 2.424 188 Q HA -0.179 4.160 4.340 -0.001 0.000 0.234 188 Q C -0.178 175.806 176.000 -0.028 0.000 0.748 188 Q CA 0.374 56.170 55.803 -0.012 0.000 1.286 188 Q CB -2.332 26.402 28.738 -0.007 0.000 1.494 188 Q HN 0.387 nan 8.270 nan 0.000 0.683 189 V N 3.431 123.324 119.914 -0.035 0.000 2.479 189 V HA 0.195 4.314 4.120 -0.001 0.000 0.281 189 V C -1.663 174.388 176.094 -0.071 0.000 1.031 189 V CA -1.144 61.110 62.300 -0.076 0.000 1.038 189 V CB 0.899 32.660 31.823 -0.104 0.000 0.981 189 V HN 0.021 nan 8.190 nan 0.000 0.478 190 P HA 0.083 nan 4.420 nan 0.000 0.266 190 P C 0.600 177.775 177.300 -0.209 0.000 1.195 190 P CA 0.123 63.092 63.100 -0.218 0.000 0.768 190 P CB 0.643 32.071 31.700 -0.454 0.000 0.838 191 E N 1.602 121.814 120.200 0.020 0.000 2.130 191 E HA -0.237 4.112 4.350 -0.001 0.000 0.196 191 E C 1.654 178.352 176.600 0.164 0.000 0.998 191 E CA 1.630 58.188 56.400 0.264 0.000 0.806 191 E CB -0.566 29.281 29.700 0.245 0.000 0.738 191 E HN 0.673 nan 8.360 nan 0.000 0.459 192 Y N 0.331 120.715 120.300 0.140 0.000 2.439 192 Y HA 0.052 4.602 4.550 -0.001 0.000 0.292 192 Y C 1.761 177.707 175.900 0.076 0.000 1.130 192 Y CA 0.463 58.629 58.100 0.111 0.000 1.254 192 Y CB -0.124 38.389 38.460 0.089 0.000 1.000 192 Y HN -0.149 nan 8.280 nan 0.000 0.554 193 E N 0.936 120.867 120.200 -0.449 0.000 2.072 193 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 193 E C 2.424 178.951 176.600 -0.121 0.000 0.985 193 E CA 1.316 57.571 56.400 -0.241 0.000 0.801 193 E CB -0.429 29.079 29.700 -0.320 0.000 0.750 193 E HN 0.486 nan 8.360 nan 0.000 0.452 194 V N 1.546 121.346 119.914 -0.190 0.000 2.379 194 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 194 V C 2.424 178.463 176.094 -0.092 0.000 1.044 194 V CA 1.607 63.760 62.300 -0.245 0.000 1.036 194 V CB -0.775 30.655 31.823 -0.656 0.000 0.664 194 V HN 0.224 nan 8.190 nan 0.000 0.453 195 A N -0.244 122.578 122.820 0.004 0.000 1.940 195 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 195 A C 2.211 179.857 177.584 0.103 0.000 1.176 195 A CA 1.772 53.873 52.037 0.107 0.000 0.631 195 A CB -0.522 18.613 19.000 0.226 0.000 0.814 195 A HN 0.507 nan 8.150 nan 0.000 0.446 196 L N -1.798 119.500 121.223 0.124 0.000 2.056 196 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 196 L C 2.696 179.625 176.870 0.099 0.000 1.078 196 L CA 1.573 56.485 54.840 0.119 0.000 0.749 196 L CB -0.643 41.505 42.059 0.149 0.000 0.901 196 L HN 0.594 nan 8.230 nan 0.000 0.433 197 H N -0.105 118.949 119.070 -0.027 0.000 2.357 197 H HA -0.119 4.436 4.556 -0.001 0.000 0.301 197 H C 2.112 177.412 175.328 -0.048 0.000 1.082 197 H CA 1.394 57.416 56.048 -0.044 0.000 1.342 197 H CB 0.475 30.189 29.762 -0.080 0.000 1.389 197 H HN 0.343 nan 8.280 nan 0.000 0.511 198 A N -0.128 122.668 122.820 -0.041 0.000 1.970 198 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 198 A C 2.533 180.050 177.584 -0.111 0.000 1.170 198 A CA 1.463 53.433 52.037 -0.111 0.000 0.645 198 A CB -0.716 18.228 19.000 -0.094 0.000 0.816 198 A HN 0.422 nan 8.150 nan 0.000 0.447 199 T N 0.188 114.710 114.554 -0.054 0.000 2.684 199 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 199 T C 2.052 176.726 174.700 -0.044 0.000 1.036 199 T CA 1.826 63.912 62.100 -0.023 0.000 1.148 199 T CB -0.260 68.631 68.868 0.038 0.000 0.863 199 T HN 0.602 nan 8.240 nan 0.000 0.436 200 Q N 0.232 119.989 119.800 -0.071 0.000 2.167 200 Q HA 0.028 4.367 4.340 -0.001 0.000 0.202 200 Q C 2.684 178.616 176.000 -0.114 0.000 0.970 200 Q CA 1.208 56.962 55.803 -0.081 0.000 0.855 200 Q CB -0.242 28.425 28.738 -0.118 0.000 0.911 200 Q HN 0.554 nan 8.270 nan 0.000 0.438 201 A N 0.569 123.281 122.820 -0.180 0.000 1.898 201 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 201 A C 1.983 179.510 177.584 -0.094 0.000 1.181 201 A CA 1.234 53.172 52.037 -0.164 0.000 0.620 201 A CB -0.317 18.564 19.000 -0.200 0.000 0.819 201 A HN 0.271 nan 8.150 nan 0.000 0.442 202 M N -1.135 118.417 119.600 -0.082 0.000 2.334 202 M HA -0.030 4.449 4.480 -0.001 0.000 0.266 202 M C 2.018 178.309 176.300 -0.015 0.000 1.082 202 M CA 0.742 56.013 55.300 -0.049 0.000 1.141 202 M CB -0.227 32.338 32.600 -0.060 0.000 1.380 202 M HN 0.198 nan 8.290 nan 0.000 0.440 203 V N 0.611 120.520 119.914 -0.009 0.000 2.392 203 V HA -0.261 3.858 4.120 -0.001 0.000 0.249 203 V C 2.342 178.444 176.094 0.015 0.000 1.059 203 V CA 1.900 64.209 62.300 0.015 0.000 1.051 203 V CB -0.667 31.165 31.823 0.015 0.000 0.658 203 V HN 0.442 nan 8.190 nan 0.000 0.455 204 R N -0.148 120.347 120.500 -0.008 0.000 2.276 204 R HA 0.057 4.397 4.340 -0.001 0.000 0.203 204 R C 1.863 178.158 176.300 -0.008 0.000 1.017 204 R CA 1.112 57.206 56.100 -0.010 0.000 1.010 204 R CB -0.191 30.092 30.300 -0.029 0.000 0.900 204 R HN 0.493 nan 8.270 nan 0.000 0.469 205 A N -0.200 122.617 122.820 -0.005 0.000 2.063 205 A HA 0.163 4.482 4.320 -0.001 0.000 0.211 205 A C 1.834 179.430 177.584 0.020 0.000 1.177 205 A CA 0.110 52.142 52.037 -0.009 0.000 0.759 205 A CB -0.051 18.941 19.000 -0.013 0.000 0.857 205 A HN 0.268 nan 8.150 nan 0.000 0.468 206 I N 0.157 120.772 120.570 0.075 0.000 2.142 206 I HA -0.274 3.895 4.170 -0.001 0.000 0.240 206 I C 2.976 179.224 176.117 0.217 0.000 1.078 206 I CA 1.152 62.575 61.300 0.204 0.000 1.343 206 I CB -0.442 37.645 38.000 0.145 0.000 1.046 206 I HN 0.337 nan 8.210 nan 0.000 0.405 207 A N 0.345 123.228 122.820 0.107 0.000 1.958 207 A HA -0.333 3.986 4.320 -0.001 0.000 0.221 207 A C 1.918 179.526 177.584 0.039 0.000 1.178 207 A CA 2.617 54.696 52.037 0.071 0.000 0.642 207 A CB -0.774 18.247 19.000 0.034 0.000 0.816 207 A HN 0.431 nan 8.150 nan 0.000 0.453 208 D N -1.859 118.543 120.400 0.002 0.000 2.162 208 D HA -0.028 4.611 4.640 -0.001 0.000 0.203 208 D C 2.011 178.229 176.300 -0.137 0.000 0.967 208 D CA 1.657 55.626 54.000 -0.052 0.000 0.840 208 D CB 0.062 40.829 40.800 -0.054 0.000 0.972 208 D HN 0.391 nan 8.370 nan 0.000 0.482 209 T N -0.735 113.665 114.554 -0.256 0.000 2.976 209 T HA 0.102 4.452 4.350 -0.001 0.000 0.257 209 T C 0.180 174.410 174.700 -0.784 0.000 1.051 209 T CA 0.436 62.160 62.100 -0.627 0.000 1.141 209 T CB 0.052 68.284 68.868 -1.061 0.000 0.881 209 T HN -0.039 nan 8.240 nan 0.000 0.461 210 F N 1.274 121.145 119.950 -0.133 0.000 2.422 210 F HA 0.456 4.982 4.527 -0.001 0.000 0.333 210 F C 1.309 177.068 175.800 -0.070 0.000 1.095 210 F CA -0.993 56.941 58.000 -0.110 0.000 1.038 210 F CB 1.449 40.379 39.000 -0.117 0.000 1.156 210 F HN -0.066 nan 8.300 nan 0.000 0.483 211 E N 0.542 120.810 120.200 0.114 0.000 2.099 211 E HA -0.048 4.302 4.350 -0.001 0.000 0.191 211 E C 0.138 176.768 176.600 0.050 0.000 0.962 211 E CA 0.722 57.157 56.400 0.058 0.000 0.826 211 E CB 0.078 29.793 29.700 0.024 0.000 0.788 211 E HN 0.621 nan 8.360 nan 0.000 0.461 212 D N 1.019 121.443 120.400 0.040 0.000 2.413 212 D HA 0.049 4.688 4.640 -0.001 0.000 0.237 212 D C -0.620 175.678 176.300 -0.003 0.000 1.171 212 D CA 0.098 54.105 54.000 0.012 0.000 0.839 212 D CB 0.496 41.294 40.800 -0.005 0.000 0.950 212 D HN -0.116 nan 8.370 nan 0.000 0.499 213 V N 1.075 120.995 119.914 0.010 0.000 2.530 213 V HA 0.058 4.178 4.120 -0.001 0.000 0.282 213 V C 0.181 176.268 176.094 -0.013 0.000 1.048 213 V CA -0.421 61.857 62.300 -0.036 0.000 0.997 213 V CB 0.998 32.784 31.823 -0.062 0.000 0.987 213 V HN 0.104 nan 8.190 nan 0.000 0.477 214 E N 6.531 126.716 120.200 -0.025 0.000 2.259 214 E HA 0.268 4.618 4.350 -0.001 0.000 0.281 214 E C -0.986 175.614 176.600 0.001 0.000 1.037 214 E CA -0.612 55.789 56.400 0.002 0.000 0.854 214 E CB 0.952 30.664 29.700 0.019 0.000 1.051 214 E HN 0.358 nan 8.360 nan 0.000 0.409 215 L N 5.091 126.326 121.223 0.020 0.000 2.302 215 L HA 0.369 4.708 4.340 -0.001 0.000 0.285 215 L C -0.277 176.618 176.870 0.042 0.000 1.090 215 L CA 0.546 55.404 54.840 0.030 0.000 0.866 215 L CB -0.897 41.183 42.059 0.034 0.000 1.244 215 L HN 0.607 nan 8.230 nan 0.000 0.435 216 M N 1.838 121.469 119.600 0.051 0.000 2.550 216 M HA 0.366 4.846 4.480 -0.001 0.000 0.292 216 M C 0.352 176.718 176.300 0.110 0.000 1.221 216 M CA -0.756 54.586 55.300 0.070 0.000 0.873 216 M CB 2.311 34.952 32.600 0.068 0.000 1.727 216 M HN 0.245 nan 8.290 nan 0.000 0.459 217 D N -0.290 120.178 120.400 0.114 0.000 2.990 217 D HA -0.144 4.496 4.640 -0.001 0.000 0.209 217 D C -0.154 176.325 176.300 0.298 0.000 1.136 217 D CA 1.661 55.757 54.000 0.160 0.000 0.973 217 D CB -1.242 39.682 40.800 0.205 0.000 1.100 217 D HN 0.795 nan 8.370 nan 0.000 0.386 218 T N 0.566 115.264 114.554 0.239 0.000 2.903 218 T HA 0.166 4.515 4.350 -0.001 0.000 0.299 218 T C 0.475 175.356 174.700 0.301 0.000 1.041 218 T CA 1.016 63.255 62.100 0.232 0.000 1.138 218 T CB 0.146 69.076 68.868 0.104 0.000 1.040 218 T HN 0.428 nan 8.240 nan 0.000 0.524 219 W N 0.772 122.074 121.300 0.005 0.000 2.988 219 W HA 0.660 5.320 4.660 -0.001 0.000 0.355 219 W C -1.649 174.890 176.519 0.035 0.000 1.233 219 W CA -0.977 56.336 57.345 -0.052 0.000 1.176 219 W CB 0.862 30.184 29.460 -0.229 0.000 1.477 219 W HN 0.453 nan 8.180 nan 0.000 0.582 220 T N 2.195 116.782 114.554 0.056 0.000 2.937 220 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 220 T C -1.804 173.069 174.700 0.288 0.000 0.991 220 T CA -0.239 61.880 62.100 0.032 0.000 0.990 220 T CB 0.953 69.844 68.868 0.039 0.000 0.991 220 T HN 0.374 nan 8.240 nan 0.000 0.440 221 W N 3.685 125.182 121.300 0.327 0.000 2.376 221 W HA 0.543 5.202 4.660 -0.001 0.000 0.312 221 W C -0.945 175.723 176.519 0.249 0.000 1.060 221 W CA -1.672 55.869 57.345 0.326 0.000 1.221 221 W CB 0.946 30.631 29.460 0.376 0.000 1.281 221 W HN 0.552 nan 8.180 nan 0.000 0.456 222 F N 4.431 124.532 119.950 0.251 0.000 2.403 222 F HA 0.427 4.954 4.527 -0.001 0.000 0.355 222 F C -0.354 175.479 175.800 0.055 0.000 1.119 222 F CA -0.582 57.474 58.000 0.093 0.000 1.007 222 F CB 0.779 39.810 39.000 0.051 0.000 1.194 222 F HN 0.247 nan 8.300 nan 0.000 0.443 223 Q N 3.330 122.890 119.800 -0.401 0.000 2.309 223 Q HA 0.659 4.999 4.340 -0.001 0.000 0.264 223 Q C -1.017 174.570 176.000 -0.688 0.000 1.008 223 Q CA -1.016 54.520 55.803 -0.445 0.000 0.853 223 Q CB 2.197 30.783 28.738 -0.254 0.000 1.314 223 Q HN 0.677 nan 8.270 nan 0.000 0.448 224 S N 0.379 115.776 115.700 -0.504 0.000 2.619 224 S HA 0.800 5.269 4.470 -0.001 0.000 0.280 224 S C 0.354 174.764 174.600 -0.316 0.000 1.150 224 S CA 0.021 57.934 58.200 -0.479 0.000 0.978 224 S CB 1.496 64.424 63.200 -0.453 0.000 1.041 224 S HN 1.044 nan 8.310 nan 0.000 0.485 225 G N 3.673 112.279 108.800 -0.323 0.000 2.565 225 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.295 225 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.295 225 G C 0.794 175.581 174.900 -0.189 0.000 1.165 225 G CA 0.379 45.345 45.100 -0.222 0.000 0.977 225 G HN 1.475 nan 8.290 nan 0.000 0.546 226 I N 1.661 122.150 120.570 -0.135 0.000 2.493 226 I HA -0.082 4.087 4.170 -0.001 0.000 0.254 226 I C 2.162 178.192 176.117 -0.144 0.000 1.160 226 I CA 1.880 63.108 61.300 -0.120 0.000 1.445 226 I CB -0.237 37.712 38.000 -0.084 0.000 1.086 226 I HN 0.440 nan 8.210 nan 0.000 0.433 227 N N 0.386 118.989 118.700 -0.160 0.000 2.573 227 N HA -0.079 4.660 4.740 -0.001 0.000 0.187 227 N C 1.285 176.671 175.510 -0.205 0.000 1.107 227 N CA 1.109 54.058 53.050 -0.168 0.000 0.918 227 N CB -0.197 38.194 38.487 -0.160 0.000 0.966 227 N HN 0.356 nan 8.380 nan 0.000 0.448 228 T N 0.516 114.929 114.554 -0.235 0.000 3.148 228 T HA -0.061 4.288 4.350 -0.001 0.000 0.253 228 T C 1.147 175.731 174.700 -0.193 0.000 1.134 228 T CA 0.307 62.259 62.100 -0.248 0.000 1.051 228 T CB -0.039 68.630 68.868 -0.331 0.000 0.959 228 T HN 0.383 nan 8.240 nan 0.000 0.525 229 D N 1.446 121.747 120.400 -0.165 0.000 2.371 229 D HA 0.049 4.688 4.640 -0.001 0.000 0.221 229 D C 0.821 177.048 176.300 -0.121 0.000 0.986 229 D CA 0.073 53.999 54.000 -0.124 0.000 0.899 229 D CB -0.096 40.642 40.800 -0.102 0.000 0.902 229 D HN 0.393 nan 8.370 nan 0.000 0.530 230 G N -0.846 107.856 108.800 -0.163 0.000 2.739 230 G HA2 0.517 4.476 3.960 -0.001 0.000 0.291 230 G HA3 0.517 4.476 3.960 -0.001 0.000 0.291 230 G C 0.472 175.206 174.900 -0.278 0.000 1.478 230 G CA -0.213 44.758 45.100 -0.215 0.000 1.062 230 G HN 0.112 nan 8.290 nan 0.000 0.532 231 A N 1.491 124.108 122.820 -0.339 0.000 2.067 231 A HA 0.042 4.362 4.320 -0.001 0.000 0.219 231 A C 1.250 178.625 177.584 -0.348 0.000 1.158 231 A CA 1.151 53.005 52.037 -0.305 0.000 0.661 231 A CB -0.374 18.350 19.000 -0.459 0.000 0.801 231 A HN 0.796 nan 8.150 nan 0.000 0.452 232 H N -0.676 118.082 119.070 -0.520 0.000 2.487 232 H HA 0.183 4.739 4.556 -0.001 0.000 0.290 232 H C -0.539 174.056 175.328 -1.222 0.000 1.081 232 H CA -0.938 54.425 56.048 -1.143 0.000 1.116 232 H CB 0.028 29.294 29.762 -0.827 0.000 1.560 232 H HN 0.259 nan 8.280 nan 0.000 0.548 233 N N 3.212 121.504 118.700 -0.681 0.000 2.447 233 N HA 0.026 4.765 4.740 -0.001 0.000 0.263 233 N C -2.395 172.772 175.510 -0.572 0.000 1.226 233 N CA -1.385 51.368 53.050 -0.496 0.000 0.906 233 N CB 0.497 38.791 38.487 -0.321 0.000 1.060 233 N HN 0.197 nan 8.380 nan 0.000 0.468 234 P HA -0.027 nan 4.420 nan 0.000 0.268 234 P C -0.177 177.137 177.300 0.023 0.000 1.208 234 P CA -0.214 62.828 63.100 -0.097 0.000 0.777 234 P CB 0.536 32.213 31.700 -0.038 0.000 0.875 235 V N 2.274 122.315 119.914 0.211 0.000 2.694 235 V HA 0.118 4.237 4.120 -0.001 0.000 0.306 235 V C 1.162 177.344 176.094 0.147 0.000 1.054 235 V CA 0.906 63.341 62.300 0.226 0.000 1.161 235 V CB -0.125 31.892 31.823 0.323 0.000 0.916 235 V HN 0.831 nan 8.190 nan 0.000 0.490 236 T N 0.264 114.904 114.554 0.144 0.000 2.773 236 T HA 0.357 4.706 4.350 -0.001 0.000 0.278 236 T C 0.895 175.730 174.700 0.224 0.000 1.011 236 T CA 0.112 62.282 62.100 0.116 0.000 1.014 236 T CB 1.613 70.510 68.868 0.048 0.000 1.293 236 T HN 0.682 nan 8.240 nan 0.000 0.554 237 T N -2.294 112.372 114.554 0.186 0.000 3.129 237 T HA 0.174 4.524 4.350 -0.001 0.000 0.251 237 T C 0.896 175.700 174.700 0.173 0.000 1.117 237 T CA -0.364 61.910 62.100 0.289 0.000 1.034 237 T CB -0.401 68.591 68.868 0.207 0.000 0.968 237 T HN 0.700 nan 8.240 nan 0.000 0.526 238 R N 2.342 122.900 120.500 0.098 0.000 2.486 238 R HA -0.007 4.332 4.340 -0.001 0.000 0.304 238 R C -0.463 175.854 176.300 0.028 0.000 0.913 238 R CA 0.518 56.641 56.100 0.038 0.000 1.124 238 R CB 0.198 30.495 30.300 -0.006 0.000 0.891 238 R HN 0.389 nan 8.270 nan 0.000 0.410 239 K N 3.313 123.721 120.400 0.014 0.000 2.276 239 K HA 0.153 4.473 4.320 -0.001 0.000 0.283 239 K C -0.487 176.108 176.600 -0.008 0.000 1.044 239 K CA -0.626 55.663 56.287 0.003 0.000 0.944 239 K CB 1.650 34.152 32.500 0.003 0.000 1.012 239 K HN 0.283 nan 8.250 nan 0.000 0.472 240 V N 4.301 124.218 119.914 0.005 0.000 2.555 240 V HA 0.027 4.146 4.120 -0.001 0.000 0.286 240 V C 0.315 176.401 176.094 -0.015 0.000 1.044 240 V CA -0.323 61.973 62.300 -0.006 0.000 1.026 240 V CB 0.542 32.404 31.823 0.064 0.000 0.981 240 V HN 0.744 nan 8.190 nan 0.000 0.480 241 N N 3.485 122.164 118.700 -0.035 0.000 2.459 241 N HA 0.369 5.108 4.740 -0.001 0.000 0.288 241 N C -0.457 175.024 175.510 -0.048 0.000 1.186 241 N CA -0.825 52.211 53.050 -0.024 0.000 0.917 241 N CB 1.531 40.009 38.487 -0.016 0.000 1.219 241 N HN 0.518 nan 8.380 nan 0.000 0.525 242 K N 0.344 120.721 120.400 -0.038 0.000 2.412 242 K HA 0.206 4.526 4.320 -0.001 0.000 0.284 242 K C 0.843 177.256 176.600 -0.312 0.000 1.046 242 K CA 0.462 56.672 56.287 -0.129 0.000 0.999 242 K CB 0.223 32.707 32.500 -0.026 0.000 0.941 242 K HN 0.869 nan 8.250 nan 0.000 0.474 243 G N 2.696 111.233 108.800 -0.437 0.000 2.238 243 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 243 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 243 G C -0.176 174.728 174.900 0.007 0.000 0.996 243 G CA -0.446 44.409 45.100 -0.409 0.000 0.632 243 G HN 0.616 nan 8.290 nan 0.000 0.503 244 D N 0.537 120.879 120.400 -0.097 0.000 2.414 244 D HA 0.318 4.957 4.640 -0.001 0.000 0.242 244 D C 0.919 176.892 176.300 -0.545 0.000 1.129 244 D CA -0.185 53.698 54.000 -0.195 0.000 0.885 244 D CB 1.082 41.759 40.800 -0.205 0.000 1.198 244 D HN 0.410 nan 8.370 nan 0.000 0.437 245 I N 2.727 122.853 120.570 -0.741 0.000 2.598 245 I HA 0.015 4.184 4.170 -0.001 0.000 0.284 245 I C -0.635 174.934 176.117 -0.914 0.000 1.140 245 I CA 0.038 60.553 61.300 -1.308 0.000 1.420 245 I CB 0.083 37.506 38.000 -0.961 0.000 1.387 245 I HN 0.116 nan 8.210 nan 0.000 0.553 246 L N 6.592 127.222 121.223 -0.990 0.000 2.341 246 L HA 0.502 4.841 4.340 -0.001 0.000 0.267 246 L C -0.318 176.214 176.870 -0.563 0.000 1.009 246 L CA -0.606 53.809 54.840 -0.709 0.000 0.819 246 L CB 1.829 43.583 42.059 -0.508 0.000 1.323 246 L HN 0.476 nan 8.230 nan 0.000 0.425 247 S N 2.447 117.852 115.700 -0.491 0.000 2.659 247 S HA 0.517 4.986 4.470 -0.001 0.000 0.312 247 S C -1.005 173.565 174.600 -0.050 0.000 1.114 247 S CA -0.605 57.455 58.200 -0.235 0.000 1.063 247 S CB 1.059 64.145 63.200 -0.190 0.000 0.996 247 S HN 0.560 nan 8.310 nan 0.000 0.478 248 L N 5.899 127.156 121.223 0.057 0.000 2.265 248 L HA 0.628 4.967 4.340 -0.001 0.000 0.288 248 L C -0.947 175.902 176.870 -0.036 0.000 1.058 248 L CA -0.251 54.655 54.840 0.111 0.000 0.809 248 L CB 0.413 42.484 42.059 0.020 0.000 1.179 248 L HN 0.652 nan 8.230 nan 0.000 0.429 249 N N 5.011 123.677 118.700 -0.057 0.000 2.533 249 N HA 0.312 5.052 4.740 -0.001 0.000 0.289 249 N C -1.693 173.351 175.510 -0.777 0.000 1.103 249 N CA -0.409 52.443 53.050 -0.330 0.000 0.877 249 N CB 1.759 40.329 38.487 0.138 0.000 1.419 249 N HN 0.500 nan 8.380 nan 0.000 0.517 250 C N 2.301 120.968 119.300 -1.055 0.000 2.345 250 C HA 0.588 5.047 4.460 -0.001 0.000 0.323 250 C C -0.488 173.767 174.990 -1.226 0.000 1.276 250 C CA -0.610 57.835 59.018 -0.955 0.000 1.543 250 C CB -0.677 26.738 27.740 -0.541 0.000 2.211 250 C HN 0.593 nan 8.230 nan 0.000 0.493 251 F N 4.006 123.540 119.950 -0.694 0.000 2.552 251 F HA 0.364 4.890 4.527 -0.001 0.000 0.369 251 F C -2.204 173.304 175.800 -0.487 0.000 1.112 251 F CA -2.441 55.081 58.000 -0.796 0.000 1.129 251 F CB 0.571 38.650 39.000 -1.534 0.000 1.360 251 F HN 0.340 nan 8.300 nan 0.000 0.473 252 P HA 0.117 nan 4.420 nan 0.000 0.271 252 P C -0.353 176.964 177.300 0.029 0.000 1.216 252 P CA -0.154 62.918 63.100 -0.046 0.000 0.771 252 P CB 0.821 32.503 31.700 -0.030 0.000 0.864 253 M N 4.248 123.906 119.600 0.097 0.000 2.044 253 M HA 0.384 4.863 4.480 -0.001 0.000 0.333 253 M C -0.403 175.954 176.300 0.096 0.000 1.004 253 M CA -0.532 54.860 55.300 0.154 0.000 0.954 253 M CB 0.072 32.798 32.600 0.210 0.000 1.468 253 M HN 0.262 nan 8.290 nan 0.000 0.414 254 I N 2.392 123.017 120.570 0.090 0.000 2.382 254 I HA 0.463 4.632 4.170 -0.001 0.000 0.285 254 I C 0.944 177.079 176.117 0.030 0.000 1.007 254 I CA -0.695 60.575 61.300 -0.051 0.000 1.142 254 I CB 1.613 39.480 38.000 -0.222 0.000 1.289 254 I HN 0.858 nan 8.210 nan 0.000 0.453 255 A N 4.754 127.553 122.820 -0.035 0.000 2.832 255 A HA -0.118 4.201 4.320 -0.001 0.000 0.280 255 A C 1.513 179.220 177.584 0.206 0.000 1.464 255 A CA 1.060 53.111 52.037 0.023 0.000 0.804 255 A CB -1.880 17.058 19.000 -0.104 0.000 1.020 255 A HN 1.878 nan 8.150 nan 0.000 0.563 256 G N -3.913 104.998 108.800 0.184 0.000 2.176 256 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.253 256 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.253 256 G C -0.032 174.948 174.900 0.134 0.000 0.979 256 G CA 0.666 45.888 45.100 0.203 0.000 0.641 256 G HN 1.450 nan 8.290 nan 0.000 0.530 257 Y N 0.147 120.542 120.300 0.158 0.000 2.341 257 Y HA 0.590 5.139 4.550 -0.001 0.000 0.340 257 Y C 0.281 176.317 175.900 0.226 0.000 0.997 257 Y CA -1.127 57.095 58.100 0.203 0.000 1.149 257 Y CB 0.850 39.423 38.460 0.188 0.000 1.171 257 Y HN 0.256 nan 8.280 nan 0.000 0.494 258 Y N 4.159 124.546 120.300 0.146 0.000 2.323 258 Y HA 0.583 5.132 4.550 -0.001 0.000 0.331 258 Y C -0.100 176.003 175.900 0.338 0.000 1.092 258 Y CA -0.723 57.467 58.100 0.151 0.000 1.150 258 Y CB 0.932 39.393 38.460 0.003 0.000 1.200 258 Y HN 0.665 nan 8.280 nan 0.000 0.472 259 T N 2.365 116.762 114.554 -0.262 0.000 2.883 259 T HA 0.931 5.281 4.350 -0.001 0.000 0.296 259 T C -1.157 173.201 174.700 -0.571 0.000 1.117 259 T CA -0.717 61.248 62.100 -0.225 0.000 1.006 259 T CB 1.506 70.358 68.868 -0.026 0.000 1.191 259 T HN 1.023 nan 8.240 nan 0.000 0.508 260 A N 0.908 123.527 122.820 -0.334 0.000 2.486 260 A HA 0.798 5.118 4.320 -0.001 0.000 0.300 260 A C -1.738 175.592 177.584 -0.424 0.000 1.048 260 A CA -0.820 50.892 52.037 -0.543 0.000 0.696 260 A CB 1.775 20.484 19.000 -0.484 0.000 1.278 260 A HN 1.025 nan 8.150 nan 0.000 0.405 261 L N 1.396 122.309 121.223 -0.517 0.000 2.343 261 L HA 0.674 5.014 4.340 -0.001 0.000 0.278 261 L C -0.609 176.037 176.870 -0.373 0.000 0.996 261 L CA 0.127 54.773 54.840 -0.324 0.000 0.831 261 L CB 1.299 43.153 42.059 -0.342 0.000 1.232 261 L HN 0.777 nan 8.230 nan 0.000 0.413 262 E N 4.377 124.491 120.200 -0.144 0.000 2.266 262 E HA 0.727 5.077 4.350 -0.001 0.000 0.268 262 E C -1.192 175.439 176.600 0.051 0.000 0.879 262 E CA -1.041 55.331 56.400 -0.046 0.000 0.762 262 E CB 2.750 32.507 29.700 0.096 0.000 1.199 262 E HN 0.358 nan 8.360 nan 0.000 0.422 263 R N 0.959 121.485 120.500 0.044 0.000 2.542 263 R HA 0.196 4.536 4.340 -0.001 0.000 0.284 263 R C -1.389 174.957 176.300 0.078 0.000 1.167 263 R CA -0.224 55.948 56.100 0.120 0.000 1.000 263 R CB 1.644 32.006 30.300 0.104 0.000 1.229 263 R HN 0.468 nan 8.270 nan 0.000 0.416 264 T N 5.284 119.882 114.554 0.073 0.000 2.928 264 T HA 0.351 4.700 4.350 -0.001 0.000 0.305 264 T C -0.008 174.638 174.700 -0.091 0.000 1.035 264 T CA 0.063 62.043 62.100 -0.200 0.000 1.145 264 T CB 0.067 68.647 68.868 -0.480 0.000 0.963 264 T HN 0.443 nan 8.240 nan 0.000 0.545 265 L N -0.091 120.975 121.223 -0.261 0.000 2.359 265 L HA 0.888 5.227 4.340 -0.001 0.000 0.256 265 L C -1.555 175.104 176.870 -0.352 0.000 1.026 265 L CA -1.320 53.478 54.840 -0.070 0.000 0.828 265 L CB 1.904 44.054 42.059 0.152 0.000 1.406 265 L HN 0.427 nan 8.230 nan 0.000 0.413 266 F N 1.341 121.230 119.950 -0.101 0.000 2.569 266 F HA 0.564 5.090 4.527 -0.001 0.000 0.312 266 F C -0.560 175.212 175.800 -0.047 0.000 1.109 266 F CA -0.614 57.311 58.000 -0.126 0.000 0.919 266 F CB 2.362 41.309 39.000 -0.090 0.000 1.211 266 F HN 0.360 nan 8.300 nan 0.000 0.446 267 L N 3.514 124.779 121.223 0.069 0.000 2.292 267 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 267 L C 0.472 177.318 176.870 -0.040 0.000 1.065 267 L CA 0.570 55.428 54.840 0.031 0.000 0.806 267 L CB 0.391 42.448 42.059 -0.004 0.000 1.175 267 L HN 0.822 nan 8.230 nan 0.000 0.431 268 D N 0.475 120.890 120.400 0.025 0.000 3.587 268 D HA -0.260 4.380 4.640 -0.001 0.000 0.199 268 D C -0.246 176.149 176.300 0.158 0.000 1.393 268 D CA 2.528 56.575 54.000 0.078 0.000 2.278 268 D CB -0.632 40.245 40.800 0.128 0.000 1.271 268 D HN 0.961 nan 8.370 nan 0.000 0.427 269 H N -2.391 116.740 119.070 0.102 0.000 2.948 269 H HA 0.618 5.174 4.556 -0.001 0.000 0.315 269 H C -1.267 174.051 175.328 -0.017 0.000 1.360 269 H CA -0.465 55.614 56.048 0.051 0.000 1.125 269 H CB 1.057 30.839 29.762 0.033 0.000 1.844 269 H HN 0.267 nan 8.280 nan 0.000 0.529 270 C N 1.832 121.139 119.300 0.011 0.000 2.698 270 C HA 0.604 5.063 4.460 -0.001 0.000 0.309 270 C C 0.454 175.418 174.990 -0.044 0.000 1.186 270 C CA 0.215 58.990 59.018 -0.404 0.000 1.474 270 C CB 1.107 28.494 27.740 -0.588 0.000 2.020 270 C HN 0.962 nan 8.230 nan 0.000 0.474 271 S N 3.165 118.910 115.700 0.076 0.000 2.645 271 S HA 0.322 4.791 4.470 -0.001 0.000 0.266 271 S C 0.505 175.173 174.600 0.113 0.000 1.258 271 S CA 0.007 58.292 58.200 0.142 0.000 0.990 271 S CB 1.040 64.371 63.200 0.218 0.000 0.967 271 S HN 0.784 nan 8.310 nan 0.000 0.556 272 D N 0.122 120.567 120.400 0.076 0.000 2.277 272 D HA 0.016 4.655 4.640 -0.001 0.000 0.208 272 D C 1.173 177.506 176.300 0.056 0.000 0.962 272 D CA 0.702 54.737 54.000 0.058 0.000 0.865 272 D CB -0.187 40.634 40.800 0.034 0.000 0.939 272 D HN 0.597 nan 8.370 nan 0.000 0.510 273 D N -0.377 120.045 120.400 0.037 0.000 2.178 273 D HA -0.138 4.501 4.640 -0.001 0.000 0.202 273 D C 1.745 178.035 176.300 -0.016 0.000 0.974 273 D CA 0.751 54.741 54.000 -0.017 0.000 0.841 273 D CB 0.076 40.824 40.800 -0.087 0.000 0.953 273 D HN 0.389 nan 8.370 nan 0.000 0.478 274 H N 0.597 119.749 119.070 0.137 0.000 2.299 274 H HA -0.055 4.501 4.556 -0.001 0.000 0.302 274 H C 2.255 177.726 175.328 0.239 0.000 1.078 274 H CA 0.519 56.724 56.048 0.260 0.000 1.323 274 H CB -0.366 29.482 29.762 0.143 0.000 1.381 274 H HN 0.090 nan 8.280 nan 0.000 0.498 275 L N 1.342 122.725 121.223 0.265 0.000 2.079 275 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 275 L C 2.322 179.288 176.870 0.161 0.000 1.081 275 L CA 1.507 56.489 54.840 0.238 0.000 0.752 275 L CB -0.372 41.751 42.059 0.107 0.000 0.896 275 L HN 0.012 nan 8.230 nan 0.000 0.433 276 R N -1.455 119.100 120.500 0.092 0.000 2.148 276 R HA -0.005 4.334 4.340 -0.001 0.000 0.223 276 R C 2.193 178.490 176.300 -0.006 0.000 1.088 276 R CA 1.014 57.136 56.100 0.037 0.000 0.985 276 R CB -0.214 30.104 30.300 0.029 0.000 0.880 276 R HN 0.346 nan 8.270 nan 0.000 0.451 277 L N -1.209 119.983 121.223 -0.051 0.000 2.131 277 L HA -0.105 4.235 4.340 -0.001 0.000 0.206 277 L C 2.134 178.830 176.870 -0.291 0.000 1.087 277 L CA 0.496 55.177 54.840 -0.265 0.000 0.767 277 L CB -0.386 41.344 42.059 -0.549 0.000 0.917 277 L HN 0.325 nan 8.230 nan 0.000 0.441 278 W N 1.432 122.516 121.300 -0.360 0.000 2.321 278 W HA -0.243 4.417 4.660 -0.001 0.000 0.306 278 W C 2.397 178.925 176.519 0.015 0.000 1.217 278 W CA 1.599 58.946 57.345 0.002 0.000 1.257 278 W CB -0.412 29.206 29.460 0.264 0.000 1.145 278 W HN 0.230 nan 8.180 nan 0.000 0.509 279 Q N -0.948 118.918 119.800 0.110 0.000 2.245 279 Q HA -0.109 4.230 4.340 -0.001 0.000 0.201 279 Q C 2.083 178.056 176.000 -0.045 0.000 0.955 279 Q CA 1.444 57.230 55.803 -0.029 0.000 0.870 279 Q CB -0.166 28.541 28.738 -0.052 0.000 0.945 279 Q HN 0.105 nan 8.270 nan 0.000 0.461 280 V N 0.985 120.848 119.914 -0.084 0.000 2.379 280 V HA -0.221 3.898 4.120 -0.001 0.000 0.245 280 V C 1.825 177.921 176.094 0.003 0.000 1.044 280 V CA 1.819 64.009 62.300 -0.185 0.000 1.036 280 V CB -0.571 31.108 31.823 -0.239 0.000 0.664 280 V HN 0.373 nan 8.190 nan 0.000 0.453 281 N N 0.244 119.034 118.700 0.150 0.000 2.223 281 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 281 N C 1.506 177.136 175.510 0.201 0.000 1.016 281 N CA 1.179 54.393 53.050 0.274 0.000 0.863 281 N CB -0.133 38.566 38.487 0.354 0.000 0.983 281 N HN 0.276 nan 8.380 nan 0.000 0.429 282 V N 0.347 120.372 119.914 0.186 0.000 2.667 282 V HA -0.105 4.015 4.120 -0.001 0.000 0.252 282 V C 2.146 178.303 176.094 0.104 0.000 1.065 282 V CA 1.525 63.922 62.300 0.161 0.000 1.083 282 V CB -0.444 31.461 31.823 0.137 0.000 0.692 282 V HN 0.452 nan 8.190 nan 0.000 0.468 283 E N 0.193 120.404 120.200 0.019 0.000 2.107 283 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 283 E C 2.150 178.704 176.600 -0.076 0.000 0.982 283 E CA 1.219 57.606 56.400 -0.020 0.000 0.809 283 E CB 0.114 29.782 29.700 -0.053 0.000 0.756 283 E HN 0.412 nan 8.360 nan 0.000 0.459 284 V N 0.684 120.501 119.914 -0.162 0.000 2.427 284 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 284 V C 2.273 178.277 176.094 -0.151 0.000 1.051 284 V CA 2.119 64.241 62.300 -0.296 0.000 1.048 284 V CB -0.710 30.714 31.823 -0.665 0.000 0.666 284 V HN 0.421 nan 8.190 nan 0.000 0.456 285 H N 0.884 119.873 119.070 -0.136 0.000 2.293 285 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 285 H C 2.307 177.539 175.328 -0.160 0.000 1.082 285 H CA 2.277 58.241 56.048 -0.141 0.000 1.308 285 H CB -0.049 29.605 29.762 -0.181 0.000 1.375 285 H HN 0.478 nan 8.280 nan 0.000 0.495 286 E N -0.081 120.068 120.200 -0.085 0.000 2.085 286 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 286 E C 2.388 178.900 176.600 -0.147 0.000 0.994 286 E CA 0.833 57.173 56.400 -0.099 0.000 0.801 286 E CB -0.255 29.475 29.700 0.051 0.000 0.743 286 E HN 0.613 nan 8.360 nan 0.000 0.453 287 A N 1.328 124.063 122.820 -0.142 0.000 1.865 287 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 287 A C 2.502 179.964 177.584 -0.203 0.000 1.191 287 A CA 1.950 53.891 52.037 -0.159 0.000 0.623 287 A CB -1.278 17.624 19.000 -0.164 0.000 0.826 287 A HN 0.376 nan 8.150 nan 0.000 0.444 288 G N -0.615 108.027 108.800 -0.264 0.000 2.470 288 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.220 288 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.220 288 G C 1.457 176.201 174.900 -0.259 0.000 1.121 288 G CA 0.848 45.783 45.100 -0.276 0.000 0.766 288 G HN 0.436 nan 8.290 nan 0.000 0.553 289 L N -0.340 120.698 121.223 -0.308 0.000 2.131 289 L HA -0.049 4.291 4.340 -0.001 0.000 0.210 289 L C 2.717 179.489 176.870 -0.162 0.000 1.092 289 L CA 1.251 55.934 54.840 -0.262 0.000 0.759 289 L CB -0.218 41.669 42.059 -0.287 0.000 0.903 289 L HN 0.254 nan 8.230 nan 0.000 0.435 290 K N -0.162 120.152 120.400 -0.143 0.000 2.418 290 K HA 0.044 4.364 4.320 -0.001 0.000 0.195 290 K C 1.732 178.273 176.600 -0.098 0.000 1.035 290 K CA 0.454 56.680 56.287 -0.102 0.000 1.003 290 K CB 0.194 32.644 32.500 -0.084 0.000 0.793 290 K HN 0.295 nan 8.250 nan 0.000 0.494 291 L N 1.005 122.156 121.223 -0.120 0.000 2.591 291 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 291 L C 0.653 177.469 176.870 -0.089 0.000 1.133 291 L CA 0.134 54.911 54.840 -0.105 0.000 0.880 291 L CB 0.020 42.003 42.059 -0.128 0.000 1.033 291 L HN 0.105 nan 8.230 nan 0.000 0.450 292 I N 1.538 122.051 120.570 -0.094 0.000 2.281 292 I HA 0.143 4.312 4.170 -0.001 0.000 0.293 292 I C -0.208 175.874 176.117 -0.058 0.000 1.085 292 I CA 0.262 61.518 61.300 -0.074 0.000 1.257 292 I CB 0.234 38.184 38.000 -0.083 0.000 1.430 292 I HN 0.119 nan 8.210 nan 0.000 0.489 293 K N 6.750 127.123 120.400 -0.044 0.000 2.532 293 K HA 0.490 4.809 4.320 -0.001 0.000 0.265 293 K C -2.750 173.836 176.600 -0.023 0.000 0.948 293 K CA -1.827 54.438 56.287 -0.036 0.000 0.842 293 K CB 2.235 34.713 32.500 -0.036 0.000 1.392 293 K HN 0.073 nan 8.250 nan 0.000 0.436 294 P HA -0.024 nan 4.420 nan 0.000 0.266 294 P C 0.614 177.910 177.300 -0.006 0.000 1.195 294 P CA 0.872 63.968 63.100 -0.008 0.000 0.768 294 P CB 0.520 32.217 31.700 -0.006 0.000 0.838 295 G N 1.348 110.148 108.800 -0.001 0.000 2.241 295 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.244 295 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.244 295 G C 0.398 175.296 174.900 -0.003 0.000 0.998 295 G CA 0.071 45.170 45.100 -0.001 0.000 0.621 295 G HN 0.872 nan 8.290 nan 0.000 0.519 296 A N 0.538 123.354 122.820 -0.007 0.000 2.454 296 A HA 0.677 4.996 4.320 -0.001 0.000 0.260 296 A C 0.635 178.220 177.584 0.001 0.000 1.106 296 A CA 0.595 52.627 52.037 -0.009 0.000 0.780 296 A CB 0.228 19.216 19.000 -0.020 0.000 1.044 296 A HN 0.710 nan 8.150 nan 0.000 0.498 297 R N 2.358 122.860 120.500 0.004 0.000 2.357 297 R HA 0.298 4.637 4.340 -0.001 0.000 0.296 297 R C 0.669 176.982 176.300 0.021 0.000 1.052 297 R CA -0.496 55.612 56.100 0.014 0.000 0.988 297 R CB 0.495 30.804 30.300 0.014 0.000 1.025 297 R HN 0.811 nan 8.270 nan 0.000 0.469 298 C N 1.436 120.757 119.300 0.034 0.000 2.413 298 C HA -0.181 4.278 4.460 -0.001 0.000 0.276 298 C C 2.801 177.827 174.990 0.060 0.000 1.236 298 C CA 1.355 60.404 59.018 0.051 0.000 1.735 298 C CB -1.014 26.767 27.740 0.068 0.000 2.031 298 C HN 1.034 nan 8.230 nan 0.000 0.474 299 S N 1.826 117.559 115.700 0.055 0.000 2.372 299 S HA -0.278 4.191 4.470 -0.001 0.000 0.227 299 S C 1.297 175.927 174.600 0.050 0.000 1.044 299 S CA 2.370 60.605 58.200 0.058 0.000 1.050 299 S CB -0.683 62.542 63.200 0.043 0.000 0.901 299 S HN 0.580 nan 8.310 nan 0.000 0.447 300 D N 1.619 122.036 120.400 0.028 0.000 2.144 300 D HA 0.103 4.743 4.640 -0.001 0.000 0.200 300 D C 1.944 178.239 176.300 -0.008 0.000 0.978 300 D CA 0.930 54.936 54.000 0.011 0.000 0.833 300 D CB -0.478 40.321 40.800 -0.000 0.000 0.961 300 D HN 0.476 nan 8.370 nan 0.000 0.470 301 I N 1.415 121.975 120.570 -0.017 0.000 2.194 301 I HA -0.309 3.861 4.170 -0.001 0.000 0.246 301 I C 2.463 178.516 176.117 -0.106 0.000 1.093 301 I CA 1.221 62.477 61.300 -0.074 0.000 1.355 301 I CB -0.192 37.770 38.000 -0.062 0.000 1.046 301 I HN -0.069 nan 8.210 nan 0.000 0.413 302 A N 1.288 124.128 122.820 0.034 0.000 1.877 302 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 302 A C 2.465 180.131 177.584 0.137 0.000 1.186 302 A CA 2.090 54.245 52.037 0.197 0.000 0.620 302 A CB -0.650 18.511 19.000 0.268 0.000 0.822 302 A HN 0.528 nan 8.150 nan 0.000 0.443 303 R N -0.195 120.348 120.500 0.072 0.000 2.119 303 R HA -0.027 4.312 4.340 -0.001 0.000 0.222 303 R C 1.879 178.194 176.300 0.025 0.000 1.088 303 R CA 1.565 57.704 56.100 0.065 0.000 0.984 303 R CB -0.454 29.875 30.300 0.048 0.000 0.884 303 R HN 0.551 nan 8.270 nan 0.000 0.447 304 E N 1.137 121.324 120.200 -0.021 0.000 2.085 304 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 304 E C 2.028 178.571 176.600 -0.094 0.000 0.994 304 E CA 1.441 57.806 56.400 -0.059 0.000 0.801 304 E CB -0.019 29.631 29.700 -0.085 0.000 0.743 304 E HN 0.418 nan 8.360 nan 0.000 0.453 305 L N 0.233 121.357 121.223 -0.164 0.000 2.095 305 L HA -0.057 4.282 4.340 -0.001 0.000 0.204 305 L C 2.096 178.940 176.870 -0.042 0.000 1.080 305 L CA 1.017 55.695 54.840 -0.271 0.000 0.759 305 L CB -0.435 41.154 42.059 -0.782 0.000 0.914 305 L HN 0.223 nan 8.230 nan 0.000 0.439 306 N N -0.335 118.460 118.700 0.158 0.000 2.258 306 N HA -0.206 4.534 4.740 -0.001 0.000 0.187 306 N C 1.564 177.181 175.510 0.178 0.000 1.012 306 N CA 0.698 53.918 53.050 0.283 0.000 0.870 306 N CB 0.099 38.724 38.487 0.229 0.000 0.977 306 N HN 0.308 nan 8.380 nan 0.000 0.434 307 E N 0.827 121.074 120.200 0.078 0.000 2.152 307 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 307 E C 1.970 178.603 176.600 0.056 0.000 0.983 307 E CA 0.585 57.017 56.400 0.053 0.000 0.818 307 E CB 0.046 29.754 29.700 0.013 0.000 0.758 307 E HN 0.505 nan 8.360 nan 0.000 0.467 308 I N 0.070 120.653 120.570 0.022 0.000 2.252 308 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 308 I C 2.076 178.314 176.117 0.202 0.000 1.102 308 I CA 0.910 62.232 61.300 0.037 0.000 1.385 308 I CB -0.274 37.663 38.000 -0.105 0.000 1.064 308 I HN -0.034 nan 8.210 nan 0.000 0.414 309 F N 0.239 120.287 119.950 0.164 0.000 2.206 309 F HA -0.137 4.390 4.527 -0.001 0.000 0.298 309 F C 2.217 178.096 175.800 0.132 0.000 1.090 309 F CA 0.927 59.026 58.000 0.165 0.000 1.323 309 F CB -0.755 38.322 39.000 0.128 0.000 1.028 309 F HN -0.024 nan 8.300 nan 0.000 0.492 310 L N 0.881 122.266 121.223 0.271 0.000 2.079 310 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 310 L C 2.336 179.263 176.870 0.096 0.000 1.081 310 L CA 1.734 56.658 54.840 0.140 0.000 0.752 310 L CB -0.889 41.222 42.059 0.086 0.000 0.896 310 L HN 0.098 nan 8.230 nan 0.000 0.433 311 K N -1.752 118.689 120.400 0.068 0.000 2.442 311 K HA -0.205 4.115 4.320 -0.001 0.000 0.199 311 K C 0.645 177.176 176.600 -0.114 0.000 1.044 311 K CA 1.645 57.884 56.287 -0.080 0.000 0.941 311 K CB -0.130 32.254 32.500 -0.192 0.000 0.759 311 K HN 0.557 nan 8.250 nan 0.000 0.472 312 H N -1.191 117.933 119.070 0.090 0.000 2.916 312 H HA 0.107 4.662 4.556 -0.001 0.000 0.262 312 H C -0.827 174.557 175.328 0.093 0.000 1.178 312 H CA 0.082 56.185 56.048 0.092 0.000 1.090 312 H CB 0.810 30.648 29.762 0.126 0.000 1.657 312 H HN 0.254 nan 8.280 nan 0.000 0.601 313 D N 0.273 120.778 120.400 0.174 0.000 2.800 313 D HA -0.147 4.493 4.640 -0.001 0.000 0.232 313 D C 0.465 176.811 176.300 0.076 0.000 1.137 313 D CA 1.163 55.221 54.000 0.097 0.000 0.718 313 D CB -0.895 39.954 40.800 0.081 0.000 1.084 313 D HN 0.378 nan 8.370 nan 0.000 0.432 314 V N -3.126 116.847 119.914 0.099 0.000 3.337 314 V HA 0.299 4.418 4.120 -0.001 0.000 0.307 314 V C 1.762 177.761 176.094 -0.159 0.000 1.505 314 V CA 0.091 62.404 62.300 0.021 0.000 1.072 314 V CB 0.314 32.248 31.823 0.186 0.000 0.929 314 V HN 0.197 nan 8.190 nan 0.000 0.455 315 L N 2.326 123.511 121.223 -0.064 0.000 2.187 315 L HA -0.141 4.198 4.340 -0.001 0.000 0.213 315 L C 2.566 179.295 176.870 -0.234 0.000 1.100 315 L CA 2.653 57.436 54.840 -0.094 0.000 0.765 315 L CB -0.615 41.475 42.059 0.051 0.000 0.904 315 L HN 0.681 nan 8.230 nan 0.000 0.437 316 Q N -1.866 117.725 119.800 -0.349 0.000 2.515 316 Q HA -0.206 4.133 4.340 -0.001 0.000 0.212 316 Q C 1.030 176.772 176.000 -0.431 0.000 0.970 316 Q CA 1.191 56.753 55.803 -0.402 0.000 0.941 316 Q CB -0.736 27.716 28.738 -0.477 0.000 0.998 316 Q HN 0.560 nan 8.270 nan 0.000 0.518 317 Y N 0.915 121.123 120.300 -0.154 0.000 2.490 317 Y HA 0.274 4.824 4.550 -0.001 0.000 0.281 317 Y C 1.098 176.886 175.900 -0.188 0.000 1.174 317 Y CA -0.529 57.485 58.100 -0.144 0.000 1.295 317 Y CB 0.093 38.479 38.460 -0.123 0.000 1.062 317 Y HN 0.064 nan 8.280 nan 0.000 0.522 318 R N -0.625 119.783 120.500 -0.154 0.000 2.531 318 R HA 0.200 4.540 4.340 -0.001 0.000 0.273 318 R C 0.481 176.719 176.300 -0.102 0.000 1.070 318 R CA 0.558 56.529 56.100 -0.215 0.000 1.112 318 R CB 0.717 30.827 30.300 -0.317 0.000 1.049 318 R HN 0.000 nan 8.270 nan 0.000 0.508 319 T N 3.185 117.692 114.554 -0.079 0.000 2.975 319 T HA 0.199 4.548 4.350 -0.001 0.000 0.261 319 T C -1.070 173.712 174.700 0.137 0.000 0.984 319 T CA -0.027 62.098 62.100 0.043 0.000 0.911 319 T CB 0.094 69.037 68.868 0.125 0.000 1.127 319 T HN 0.565 nan 8.240 nan 0.000 0.514 320 F N -1.226 118.660 119.950 -0.106 0.000 2.799 320 F HA 0.656 5.183 4.527 -0.001 0.000 0.316 320 F C -0.045 175.683 175.800 -0.120 0.000 1.155 320 F CA -1.957 55.994 58.000 -0.081 0.000 0.916 320 F CB 0.196 39.165 39.000 -0.051 0.000 1.294 320 F HN -0.047 nan 8.300 nan 0.000 0.447 321 G N 0.528 109.319 108.800 -0.014 0.000 2.670 321 G HA2 0.078 4.038 3.960 -0.001 0.000 0.233 321 G HA3 0.078 4.038 3.960 -0.001 0.000 0.233 321 G C -0.388 174.369 174.900 -0.237 0.000 1.251 321 G CA -0.130 44.916 45.100 -0.090 0.000 0.849 321 G HN 0.768 nan 8.290 nan 0.000 0.588 322 Y N 0.613 120.909 120.300 -0.007 0.000 2.571 322 Y HA 0.267 4.817 4.550 -0.001 0.000 0.294 322 Y C 1.805 177.750 175.900 0.075 0.000 1.141 322 Y CA 1.111 59.203 58.100 -0.013 0.000 1.308 322 Y CB 0.025 38.493 38.460 0.014 0.000 1.002 322 Y HN 0.836 nan 8.280 nan 0.000 0.551 323 G N -1.642 107.326 108.800 0.281 0.000 2.325 323 G HA2 0.447 4.406 3.960 -0.001 0.000 0.297 323 G HA3 0.447 4.406 3.960 -0.001 0.000 0.297 323 G C -1.834 173.237 174.900 0.286 0.000 1.448 323 G CA -0.639 44.616 45.100 0.259 0.000 0.838 323 G HN 0.298 nan 8.290 nan 0.000 0.579 324 H N -1.861 117.373 119.070 0.273 0.000 2.947 324 H HA 0.863 5.418 4.556 -0.001 0.000 0.290 324 H C -0.369 175.076 175.328 0.195 0.000 1.430 324 H CA -0.376 55.778 56.048 0.176 0.000 1.189 324 H CB 1.233 31.050 29.762 0.092 0.000 1.875 324 H HN 0.704 nan 8.280 nan 0.000 0.568 325 S N -0.398 115.462 115.700 0.268 0.000 2.616 325 S HA 0.481 4.951 4.470 -0.001 0.000 0.277 325 S C -0.763 173.925 174.600 0.148 0.000 1.234 325 S CA -0.605 57.734 58.200 0.232 0.000 1.028 325 S CB 0.004 63.289 63.200 0.142 0.000 0.988 325 S HN 0.342 nan 8.310 nan 0.000 0.522 326 F N 1.671 121.727 119.950 0.177 0.000 2.363 326 F HA 0.813 5.339 4.527 -0.001 0.000 0.332 326 F C 1.504 177.384 175.800 0.133 0.000 1.039 326 F CA 0.720 58.857 58.000 0.229 0.000 1.127 326 F CB 0.212 39.346 39.000 0.224 0.000 1.701 326 F HN 0.884 nan 8.300 nan 0.000 0.532 327 G N -0.351 108.633 108.800 0.307 0.000 2.337 327 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.197 327 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.197 327 G C -0.884 173.763 174.900 -0.421 0.000 1.238 327 G CA -0.431 44.675 45.100 0.011 0.000 1.119 327 G HN 0.722 nan 8.290 nan 0.000 0.514 328 T N 1.076 115.297 114.554 -0.554 0.000 2.762 328 T HA 0.679 5.029 4.350 -0.001 0.000 0.303 328 T C -0.070 174.491 174.700 -0.232 0.000 0.977 328 T CA 0.687 62.480 62.100 -0.511 0.000 0.961 328 T CB -0.807 67.857 68.868 -0.340 0.000 0.944 328 T HN 1.781 nan 8.240 nan 0.000 0.481 329 L N 1.867 122.914 121.223 -0.292 0.000 2.838 329 L HA 0.937 5.276 4.340 -0.001 0.000 0.266 329 L C -0.851 175.443 176.870 -0.961 0.000 1.040 329 L CA -0.936 53.527 54.840 -0.629 0.000 0.906 329 L CB 1.395 43.124 42.059 -0.550 0.000 1.501 329 L HN 0.466 nan 8.230 nan 0.000 0.407 330 S N -2.482 112.425 115.700 -1.322 0.000 2.929 330 S HA 0.392 4.862 4.470 -0.001 0.000 0.311 330 S C -0.008 174.069 174.600 -0.871 0.000 1.213 330 S CA 0.287 57.847 58.200 -1.067 0.000 0.908 330 S CB 0.686 62.959 63.200 -1.543 0.000 1.287 330 S HN 1.126 nan 8.310 nan 0.000 0.594 331 H N 0.354 119.053 119.070 -0.618 0.000 2.502 331 H HA 0.143 4.698 4.556 -0.001 0.000 0.283 331 H C 1.255 176.365 175.328 -0.364 0.000 1.015 331 H CA 1.989 57.724 56.048 -0.521 0.000 1.298 331 H CB -0.426 28.991 29.762 -0.575 0.000 1.411 331 H HN 0.590 nan 8.280 nan 0.000 0.556 332 Y N -0.766 118.944 120.300 -0.984 0.000 2.444 332 Y HA 0.280 4.829 4.550 -0.001 0.000 0.249 332 Y C -0.603 175.111 175.900 -0.311 0.000 1.134 332 Y CA -1.524 56.226 58.100 -0.584 0.000 1.261 332 Y CB -0.402 37.701 38.460 -0.595 0.000 1.143 332 Y HN 0.228 nan 8.280 nan 0.000 0.523 333 Y N -1.549 118.316 120.300 -0.725 0.000 2.615 333 Y HA 0.842 5.392 4.550 -0.001 0.000 0.341 333 Y C 0.343 175.982 175.900 -0.434 0.000 1.089 333 Y CA -1.735 56.098 58.100 -0.444 0.000 1.049 333 Y CB 1.268 39.428 38.460 -0.500 0.000 1.296 333 Y HN 0.380 nan 8.280 nan 0.000 0.470 334 G N 1.359 109.980 108.800 -0.299 0.000 2.545 334 G HA2 0.154 4.113 3.960 -0.001 0.000 0.216 334 G HA3 0.154 4.113 3.960 -0.001 0.000 0.216 334 G C -0.637 173.913 174.900 -0.585 0.000 1.314 334 G CA -0.003 44.663 45.100 -0.724 0.000 0.906 334 G HN 1.502 nan 8.290 nan 0.000 0.563 335 R N -0.832 119.380 120.500 -0.481 0.000 1.000 335 R HA -0.081 4.258 4.340 -0.001 0.000 0.430 335 R C -0.986 175.176 176.300 -0.229 0.000 1.348 335 R CA 0.839 56.741 56.100 -0.330 0.000 0.950 335 R CB -0.950 29.148 30.300 -0.337 0.000 3.022 335 R HN 0.814 nan 8.270 nan 0.000 0.515 336 E N 3.170 123.287 120.200 -0.137 0.000 2.028 336 E HA 0.308 4.657 4.350 -0.001 0.000 0.266 336 E C 0.821 177.407 176.600 -0.023 0.000 0.962 336 E CA 0.452 56.806 56.400 -0.077 0.000 0.784 336 E CB 1.310 30.979 29.700 -0.052 0.000 1.114 336 E HN 0.618 nan 8.360 nan 0.000 0.414 337 A N 3.236 126.041 122.820 -0.025 0.000 2.076 337 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 337 A C 2.082 179.682 177.584 0.027 0.000 1.160 337 A CA 1.742 53.781 52.037 0.005 0.000 0.653 337 A CB -0.559 18.445 19.000 0.007 0.000 0.801 337 A HN 0.719 nan 8.150 nan 0.000 0.455 338 G N -0.255 108.559 108.800 0.023 0.000 2.440 338 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.218 338 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.218 338 G C 1.114 176.042 174.900 0.047 0.000 1.154 338 G CA 0.927 46.046 45.100 0.031 0.000 0.767 338 G HN 0.664 nan 8.290 nan 0.000 0.552 339 L N 1.208 122.462 121.223 0.052 0.000 2.930 339 L HA 0.289 4.628 4.340 -0.001 0.000 0.250 339 L C -0.438 176.497 176.870 0.108 0.000 1.320 339 L CA 0.023 54.908 54.840 0.075 0.000 1.163 339 L CB -0.189 41.913 42.059 0.071 0.000 1.542 339 L HN -0.029 nan 8.230 nan 0.000 0.428 340 E N 0.880 121.143 120.200 0.106 0.000 2.266 340 E HA 0.297 4.646 4.350 -0.001 0.000 0.268 340 E C -0.635 176.046 176.600 0.136 0.000 0.879 340 E CA -0.672 55.812 56.400 0.140 0.000 0.762 340 E CB 2.150 31.923 29.700 0.123 0.000 1.199 340 E HN 0.202 nan 8.360 nan 0.000 0.422 341 L N 3.600 124.923 121.223 0.166 0.000 2.391 341 L HA 0.260 4.599 4.340 -0.001 0.000 0.249 341 L C 0.366 177.346 176.870 0.184 0.000 1.308 341 L CA 0.246 55.192 54.840 0.177 0.000 1.209 341 L CB -0.374 41.817 42.059 0.220 0.000 1.401 341 L HN 0.125 nan 8.230 nan 0.000 0.416 342 R N 0.068 120.649 120.500 0.136 0.000 2.795 342 R HA 0.275 4.614 4.340 -0.001 0.000 0.275 342 R C 0.365 176.723 176.300 0.097 0.000 0.981 342 R CA -0.945 55.219 56.100 0.107 0.000 0.917 342 R CB 1.669 32.018 30.300 0.082 0.000 1.202 342 R HN 0.077 nan 8.270 nan 0.000 0.469 343 E N 0.945 121.198 120.200 0.088 0.000 2.273 343 E HA -0.210 4.139 4.350 -0.001 0.000 0.198 343 E C 0.579 177.214 176.600 0.059 0.000 1.002 343 E CA 1.586 58.033 56.400 0.078 0.000 0.828 343 E CB -0.030 29.709 29.700 0.065 0.000 0.747 343 E HN 0.541 nan 8.360 nan 0.000 0.491 344 D N -0.674 119.758 120.400 0.053 0.000 2.440 344 D HA 0.005 4.644 4.640 -0.001 0.000 0.216 344 D C -0.144 176.183 176.300 0.045 0.000 1.150 344 D CA -0.157 53.870 54.000 0.044 0.000 0.832 344 D CB 0.154 40.976 40.800 0.037 0.000 0.992 344 D HN 0.037 nan 8.370 nan 0.000 0.502 345 I N 1.672 122.273 120.570 0.053 0.000 2.306 345 I HA 0.160 4.329 4.170 -0.001 0.000 0.288 345 I C 0.175 176.320 176.117 0.047 0.000 1.036 345 I CA -0.290 61.041 61.300 0.052 0.000 1.221 345 I CB 1.451 39.488 38.000 0.062 0.000 1.385 345 I HN -0.242 nan 8.210 nan 0.000 0.472 346 D N 3.469 123.892 120.400 0.039 0.000 2.328 346 D HA 0.006 4.645 4.640 -0.001 0.000 0.226 346 D C 0.615 176.933 176.300 0.031 0.000 1.066 346 D CA 0.330 54.350 54.000 0.033 0.000 0.861 346 D CB 0.381 41.198 40.800 0.029 0.000 0.912 346 D HN 0.405 nan 8.370 nan 0.000 0.521 347 T N 0.816 115.391 114.554 0.035 0.000 2.891 347 T HA 0.045 4.394 4.350 -0.001 0.000 0.296 347 T C 0.519 175.237 174.700 0.030 0.000 1.025 347 T CA 0.111 62.231 62.100 0.034 0.000 1.149 347 T CB 1.148 70.040 68.868 0.040 0.000 1.007 347 T HN -0.207 nan 8.240 nan 0.000 0.528 348 V N 5.452 125.382 119.914 0.026 0.000 2.481 348 V HA 0.306 4.426 4.120 -0.001 0.000 0.286 348 V C 0.576 176.684 176.094 0.023 0.000 1.042 348 V CA -0.859 61.454 62.300 0.021 0.000 0.928 348 V CB 1.313 33.146 31.823 0.016 0.000 0.986 348 V HN 0.706 nan 8.190 nan 0.000 0.462 349 L N 4.779 126.013 121.223 0.019 0.000 2.416 349 L HA 0.355 4.694 4.340 -0.001 0.000 0.272 349 L C 0.379 177.259 176.870 0.017 0.000 1.161 349 L CA 0.275 55.127 54.840 0.020 0.000 0.845 349 L CB 0.348 42.413 42.059 0.011 0.000 1.119 349 L HN 0.687 nan 8.230 nan 0.000 0.464 350 E N 3.632 123.846 120.200 0.025 0.000 2.288 350 E HA 0.359 4.708 4.350 -0.001 0.000 0.268 350 E C -2.444 174.175 176.600 0.032 0.000 0.885 350 E CA -2.275 54.140 56.400 0.025 0.000 0.767 350 E CB 1.644 31.362 29.700 0.030 0.000 1.220 350 E HN 0.320 nan 8.360 nan 0.000 0.427 351 P HA -0.167 nan 4.420 nan 0.000 0.257 351 P C 0.591 177.939 177.300 0.080 0.000 1.153 351 P CA 1.549 64.673 63.100 0.041 0.000 0.762 351 P CB 0.164 31.884 31.700 0.034 0.000 0.743 352 G N 2.215 111.090 108.800 0.125 0.000 2.339 352 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.209 352 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.209 352 G C 0.284 175.350 174.900 0.278 0.000 1.015 352 G CA -0.235 45.021 45.100 0.260 0.000 0.635 352 G HN 0.466 nan 8.290 nan 0.000 0.499 353 M N 1.002 120.690 119.600 0.145 0.000 2.252 353 M HA 0.418 4.897 4.480 -0.001 0.000 0.321 353 M C 0.044 176.421 176.300 0.128 0.000 1.070 353 M CA 0.726 56.102 55.300 0.127 0.000 1.143 353 M CB 1.022 33.670 32.600 0.080 0.000 1.498 353 M HN 0.049 nan 8.290 nan 0.000 0.445 354 V N 3.276 123.283 119.914 0.154 0.000 2.447 354 V HA 0.490 4.609 4.120 -0.001 0.000 0.292 354 V C -0.633 175.578 176.094 0.194 0.000 1.021 354 V CA -0.699 61.671 62.300 0.116 0.000 0.850 354 V CB 1.628 33.545 31.823 0.158 0.000 1.005 354 V HN 0.680 nan 8.190 nan 0.000 0.426 355 V N 4.597 124.560 119.914 0.081 0.000 2.864 355 V HA 0.827 4.947 4.120 -0.001 0.000 0.314 355 V C 0.298 176.395 176.094 0.005 0.000 1.073 355 V CA -0.089 62.279 62.300 0.113 0.000 0.956 355 V CB 2.851 34.712 31.823 0.065 0.000 1.023 355 V HN 1.029 nan 8.190 nan 0.000 0.435 356 S N 5.477 121.218 115.700 0.069 0.000 2.713 356 S HA 0.778 5.247 4.470 -0.001 0.000 0.283 356 S C -0.513 174.052 174.600 -0.058 0.000 1.161 356 S CA -0.696 57.442 58.200 -0.104 0.000 0.999 356 S CB 1.593 64.703 63.200 -0.150 0.000 1.039 356 S HN 0.804 nan 8.310 nan 0.000 0.548 357 M N 2.071 121.606 119.600 -0.109 0.000 2.134 357 M HA 0.394 4.873 4.480 -0.001 0.000 0.310 357 M C -1.266 175.107 176.300 0.121 0.000 0.966 357 M CA -0.931 54.370 55.300 0.001 0.000 0.922 357 M CB 0.647 33.178 32.600 -0.115 0.000 1.537 357 M HN 0.931 nan 8.290 nan 0.000 0.424 358 E N 5.443 125.773 120.200 0.217 0.000 3.286 358 E HA 0.361 4.710 4.350 -0.001 0.000 0.309 358 E C -3.058 173.668 176.600 0.212 0.000 1.174 358 E CA -1.484 55.075 56.400 0.266 0.000 0.984 358 E CB 0.204 30.166 29.700 0.436 0.000 1.401 358 E HN 0.378 nan 8.360 nan 0.000 0.388 359 P HA 0.068 nan 4.420 nan 0.000 0.271 359 P C -0.569 176.866 177.300 0.225 0.000 1.216 359 P CA -0.126 63.173 63.100 0.333 0.000 0.771 359 P CB 1.032 33.033 31.700 0.501 0.000 0.864 360 M N 4.542 124.204 119.600 0.105 0.000 2.324 360 M HA 0.509 4.988 4.480 -0.001 0.000 0.288 360 M C -1.290 175.014 176.300 0.006 0.000 1.097 360 M CA -0.958 54.396 55.300 0.091 0.000 0.928 360 M CB 1.827 34.490 32.600 0.105 0.000 1.648 360 M HN 0.277 nan 8.290 nan 0.000 0.460 361 I N 1.917 122.552 120.570 0.108 0.000 2.785 361 I HA 0.706 4.875 4.170 -0.001 0.000 0.302 361 I C -1.440 174.766 176.117 0.149 0.000 1.069 361 I CA -0.865 60.442 61.300 0.011 0.000 1.045 361 I CB 2.350 40.292 38.000 -0.096 0.000 1.236 361 I HN 0.748 nan 8.210 nan 0.000 0.429 362 M N 5.384 125.044 119.600 0.100 0.000 2.326 362 M HA 0.547 5.027 4.480 -0.001 0.000 0.292 362 M C -2.316 173.946 176.300 -0.063 0.000 1.081 362 M CA -0.593 54.745 55.300 0.065 0.000 0.919 362 M CB 2.154 34.776 32.600 0.036 0.000 1.634 362 M HN 0.721 nan 8.290 nan 0.000 0.451 363 L N 7.714 128.860 121.223 -0.127 0.000 2.313 363 L HA 0.592 4.931 4.340 -0.001 0.000 0.283 363 L C -2.073 174.683 176.870 -0.190 0.000 1.013 363 L CA -1.185 53.421 54.840 -0.389 0.000 0.816 363 L CB 1.747 43.602 42.059 -0.339 0.000 1.236 363 L HN 0.478 nan 8.230 nan 0.000 0.419 364 P HA 0.023 nan 4.420 nan 0.000 0.270 364 P C -0.647 176.609 177.300 -0.074 0.000 1.223 364 P CA -0.336 62.715 63.100 -0.080 0.000 0.785 364 P CB 0.426 32.100 31.700 -0.042 0.000 0.923 365 E N 0.661 120.830 120.200 -0.052 0.000 2.480 365 E HA 0.218 4.568 4.350 -0.001 0.000 0.258 365 E C 1.020 177.602 176.600 -0.029 0.000 0.984 365 E CA 1.125 57.503 56.400 -0.038 0.000 0.930 365 E CB -0.070 29.610 29.700 -0.032 0.000 0.936 365 E HN 0.763 nan 8.360 nan 0.000 0.466 366 G N 2.850 111.634 108.800 -0.026 0.000 3.532 366 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.196 366 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.196 366 G C -0.435 174.450 174.900 -0.025 0.000 2.074 366 G CA -0.761 44.327 45.100 -0.020 0.000 1.323 366 G HN 0.328 nan 8.290 nan 0.000 0.439 367 L N 4.285 125.480 121.223 -0.047 0.000 2.456 367 L HA 0.430 4.770 4.340 -0.001 0.000 0.272 367 L C -1.616 175.214 176.870 -0.068 0.000 1.189 367 L CA -1.298 53.505 54.840 -0.061 0.000 0.846 367 L CB -0.267 41.721 42.059 -0.117 0.000 1.111 367 L HN 0.203 nan 8.230 nan 0.000 0.475 368 P HA 0.076 nan 4.420 nan 0.000 0.264 368 P C 0.862 178.073 177.300 -0.148 0.000 1.183 368 P CA 0.682 63.730 63.100 -0.088 0.000 0.763 368 P CB 0.526 32.194 31.700 -0.054 0.000 0.807 369 G N 1.903 110.516 108.800 -0.311 0.000 2.189 369 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.267 369 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.267 369 G C 0.494 175.337 174.900 -0.095 0.000 0.975 369 G CA 0.169 44.990 45.100 -0.465 0.000 0.644 369 G HN 0.922 nan 8.290 nan 0.000 0.537 370 A N -0.242 122.531 122.820 -0.078 0.000 2.608 370 A HA 0.546 4.865 4.320 -0.001 0.000 0.246 370 A C 1.484 179.090 177.584 0.036 0.000 0.998 370 A CA 2.070 54.087 52.037 -0.033 0.000 0.796 370 A CB -0.133 18.844 19.000 -0.038 0.000 0.895 370 A HN 2.576 nan 8.150 nan 0.000 0.508 371 G N 0.676 109.466 108.800 -0.016 0.000 2.361 371 G HA2 0.560 4.520 3.960 -0.001 0.000 0.305 371 G HA3 0.560 4.520 3.960 -0.001 0.000 0.305 371 G C -0.278 174.494 174.900 -0.214 0.000 1.367 371 G CA -0.067 44.941 45.100 -0.154 0.000 0.951 371 G HN 1.758 nan 8.290 nan 0.000 0.615 372 G N -1.051 107.564 108.800 -0.308 0.000 2.348 372 G HA2 0.645 4.605 3.960 -0.001 0.000 0.312 372 G HA3 0.645 4.605 3.960 -0.001 0.000 0.312 372 G C -1.270 173.390 174.900 -0.400 0.000 1.126 372 G CA -0.446 44.541 45.100 -0.188 0.000 0.865 372 G HN 0.593 nan 8.290 nan 0.000 0.474 373 Y N 0.690 120.980 120.300 -0.017 0.000 2.376 373 Y HA 0.696 5.246 4.550 -0.001 0.000 0.340 373 Y C 0.498 176.438 175.900 0.067 0.000 0.965 373 Y CA -0.841 57.255 58.100 -0.005 0.000 1.078 373 Y CB 2.478 40.984 38.460 0.076 0.000 1.193 373 Y HN 0.625 nan 8.280 nan 0.000 0.452 374 R N 2.055 122.668 120.500 0.187 0.000 2.604 374 R HA 0.380 4.719 4.340 -0.001 0.000 0.261 374 R C -1.948 174.451 176.300 0.166 0.000 1.080 374 R CA -0.585 55.643 56.100 0.213 0.000 0.917 374 R CB 1.581 32.028 30.300 0.245 0.000 1.252 374 R HN 0.632 nan 8.270 nan 0.000 0.456 375 E N 3.080 123.344 120.200 0.105 0.000 2.238 375 E HA 0.251 4.601 4.350 -0.001 0.000 0.267 375 E C -1.344 175.262 176.600 0.010 0.000 0.887 375 E CA -0.739 55.634 56.400 -0.046 0.000 0.769 375 E CB 2.159 31.553 29.700 -0.509 0.000 1.187 375 E HN 0.510 nan 8.360 nan 0.000 0.416 376 H N 2.229 121.293 119.070 -0.011 0.000 2.823 376 H HA 0.367 4.923 4.556 -0.001 0.000 0.332 376 H C -1.456 173.948 175.328 0.127 0.000 0.980 376 H CA -0.383 55.744 56.048 0.131 0.000 1.286 376 H CB 0.894 30.776 29.762 0.200 0.000 1.541 376 H HN 0.348 nan 8.280 nan 0.000 0.521 377 D N 4.551 124.926 120.400 -0.041 0.000 2.374 377 D HA 0.399 5.038 4.640 -0.001 0.000 0.239 377 D C 0.383 176.522 176.300 -0.269 0.000 0.991 377 D CA -0.460 53.533 54.000 -0.011 0.000 0.960 377 D CB 2.470 43.318 40.800 0.080 0.000 1.284 377 D HN 0.478 nan 8.370 nan 0.000 0.512 378 I N 1.477 121.940 120.570 -0.178 0.000 2.378 378 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 378 I C -0.632 175.347 176.117 -0.231 0.000 0.992 378 I CA -0.696 60.399 61.300 -0.342 0.000 1.154 378 I CB 1.188 38.901 38.000 -0.477 0.000 1.315 378 I HN 0.010 nan 8.210 nan 0.000 0.448 379 L N 6.849 127.941 121.223 -0.219 0.000 2.334 379 L HA 0.558 4.897 4.340 -0.001 0.000 0.273 379 L C -0.354 176.423 176.870 -0.155 0.000 1.013 379 L CA -0.411 54.334 54.840 -0.158 0.000 0.816 379 L CB 2.011 43.995 42.059 -0.125 0.000 1.278 379 L HN 0.425 nan 8.230 nan 0.000 0.431 380 I N 2.507 122.980 120.570 -0.163 0.000 2.312 380 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 380 I C -0.415 175.605 176.117 -0.162 0.000 1.008 380 I CA -0.777 60.398 61.300 -0.209 0.000 1.226 380 I CB 1.498 39.282 38.000 -0.359 0.000 1.371 380 I HN 0.223 nan 8.210 nan 0.000 0.468 381 V N 7.289 127.144 119.914 -0.099 0.000 2.446 381 V HA 0.045 4.165 4.120 -0.001 0.000 0.276 381 V C 0.223 176.285 176.094 -0.054 0.000 1.030 381 V CA -0.090 62.176 62.300 -0.058 0.000 1.033 381 V CB -0.354 31.459 31.823 -0.017 0.000 0.993 381 V HN 0.914 nan 8.190 nan 0.000 0.477 382 N N 2.743 121.411 118.700 -0.055 0.000 3.201 382 N HA 0.269 5.008 4.740 -0.001 0.000 0.344 382 N C 1.081 176.579 175.510 -0.021 0.000 1.465 382 N CA -0.406 52.622 53.050 -0.036 0.000 0.731 382 N CB 0.382 38.837 38.487 -0.054 0.000 1.677 382 N HN 0.469 nan 8.380 nan 0.000 0.631 383 E N -0.274 119.917 120.200 -0.014 0.000 2.132 383 E HA -0.400 3.949 4.350 -0.001 0.000 0.218 383 E C 0.247 176.840 176.600 -0.012 0.000 1.058 383 E CA 2.486 58.881 56.400 -0.008 0.000 0.882 383 E CB -0.269 29.431 29.700 0.001 0.000 0.774 383 E HN 0.630 nan 8.360 nan 0.000 0.467 384 N N -1.308 117.381 118.700 -0.018 0.000 2.193 384 N HA 0.267 5.006 4.740 -0.001 0.000 0.210 384 N C -0.069 175.424 175.510 -0.027 0.000 1.215 384 N CA 0.473 53.510 53.050 -0.021 0.000 0.901 384 N CB 1.984 40.458 38.487 -0.022 0.000 1.060 384 N HN 0.327 nan 8.380 nan 0.000 0.508 385 G N -0.519 108.261 108.800 -0.033 0.000 2.593 385 G HA2 0.560 4.520 3.960 -0.001 0.000 0.103 385 G HA3 0.560 4.520 3.960 -0.001 0.000 0.103 385 G C -1.779 173.090 174.900 -0.050 0.000 1.103 385 G CA 0.040 45.115 45.100 -0.041 0.000 1.109 385 G HN 0.230 nan 8.290 nan 0.000 0.516 386 A N -0.317 122.467 122.820 -0.061 0.000 2.486 386 A HA 0.765 5.084 4.320 -0.001 0.000 0.300 386 A C -0.876 176.661 177.584 -0.078 0.000 1.048 386 A CA 0.098 52.090 52.037 -0.076 0.000 0.696 386 A CB 1.796 20.748 19.000 -0.080 0.000 1.278 386 A HN 0.901 nan 8.150 nan 0.000 0.405 387 E N 2.528 122.672 120.200 -0.095 0.000 2.113 387 E HA 0.219 4.569 4.350 -0.001 0.000 0.273 387 E C -1.016 175.530 176.600 -0.089 0.000 0.924 387 E CA -0.661 55.688 56.400 -0.086 0.000 0.764 387 E CB 0.753 30.393 29.700 -0.100 0.000 1.104 387 E HN 0.568 nan 8.360 nan 0.000 0.406 388 N N 5.287 123.949 118.700 -0.063 0.000 2.408 388 N HA 0.075 4.814 4.740 -0.001 0.000 0.257 388 N C 0.744 176.235 175.510 -0.032 0.000 1.064 388 N CA -0.268 52.751 53.050 -0.052 0.000 0.952 388 N CB 0.744 39.217 38.487 -0.024 0.000 1.093 388 N HN 0.723 nan 8.380 nan 0.000 0.490 389 I N -0.168 120.374 120.570 -0.047 0.000 3.793 389 I HA 0.221 4.391 4.170 -0.001 0.000 0.315 389 I C -0.236 175.883 176.117 0.003 0.000 1.275 389 I CA -0.047 61.233 61.300 -0.034 0.000 1.214 389 I CB 0.042 38.005 38.000 -0.062 0.000 1.018 389 I HN 0.112 nan 8.210 nan 0.000 0.439 390 T N 2.729 117.303 114.554 0.033 0.000 2.743 390 T HA 0.375 4.725 4.350 -0.001 0.000 0.292 390 T C 0.660 175.448 174.700 0.146 0.000 0.972 390 T CA -0.591 61.561 62.100 0.087 0.000 0.967 390 T CB 1.458 70.394 68.868 0.115 0.000 0.926 390 T HN 0.210 nan 8.240 nan 0.000 0.459 391 K N 1.763 122.253 120.400 0.150 0.000 2.374 391 K HA 0.165 4.485 4.320 -0.001 0.000 0.202 391 K C 0.205 176.920 176.600 0.192 0.000 1.040 391 K CA -0.287 56.084 56.287 0.140 0.000 1.085 391 K CB 0.442 32.992 32.500 0.085 0.000 0.873 391 K HN 0.505 nan 8.250 nan 0.000 0.539 392 F N 4.801 124.794 119.950 0.071 0.000 2.471 392 F HA 0.115 4.641 4.527 -0.001 0.000 0.353 392 F C -1.836 174.030 175.800 0.111 0.000 1.113 392 F CA -1.995 56.047 58.000 0.071 0.000 1.262 392 F CB 0.544 39.586 39.000 0.071 0.000 1.146 392 F HN -0.074 nan 8.300 nan 0.000 0.578 393 P HA 0.030 nan 4.420 nan 0.000 0.269 393 P C -1.660 175.782 177.300 0.236 0.000 1.209 393 P CA 0.296 63.360 63.100 -0.061 0.000 0.776 393 P CB 0.216 31.775 31.700 -0.235 0.000 0.876 394 Y N -0.629 119.768 120.300 0.163 0.000 2.528 394 Y HA 0.746 5.296 4.550 -0.001 0.000 0.335 394 Y C 0.694 176.658 175.900 0.107 0.000 1.093 394 Y CA -0.765 57.458 58.100 0.205 0.000 1.134 394 Y CB 0.749 39.313 38.460 0.172 0.000 1.253 394 Y HN 0.920 nan 8.280 nan 0.000 0.478 395 G N 1.475 110.485 108.800 0.350 0.000 2.796 395 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.571 395 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.571 395 G C -2.339 172.215 174.900 -0.576 0.000 1.370 395 G CA -0.568 44.404 45.100 -0.213 0.000 0.856 395 G HN 0.567 nan 8.290 nan 0.000 0.538 396 P HA 0.002 nan 4.420 nan 0.000 0.222 396 P C 1.272 178.369 177.300 -0.339 0.000 1.147 396 P CA 1.704 64.200 63.100 -1.007 0.000 0.790 396 P CB -0.057 31.112 31.700 -0.885 0.000 0.780 397 E N -0.521 119.508 120.200 -0.284 0.000 2.338 397 E HA -0.141 4.209 4.350 -0.001 0.000 0.197 397 E C 1.758 178.298 176.600 -0.100 0.000 1.007 397 E CA 0.807 57.110 56.400 -0.162 0.000 0.849 397 E CB -0.076 29.529 29.700 -0.159 0.000 0.774 397 E HN 0.127 nan 8.360 nan 0.000 0.506 398 K N -0.253 120.102 120.400 -0.075 0.000 2.462 398 K HA 0.142 4.461 4.320 -0.001 0.000 0.201 398 K C 0.627 177.286 176.600 0.098 0.000 1.268 398 K CA 0.218 56.492 56.287 -0.022 0.000 0.933 398 K CB 0.735 33.186 32.500 -0.081 0.000 1.162 398 K HN -0.142 nan 8.250 nan 0.000 0.527 399 N N 0.644 119.492 118.700 0.246 0.000 2.320 399 N HA 0.222 4.962 4.740 -0.001 0.000 0.237 399 N C -0.925 174.909 175.510 0.540 0.000 1.129 399 N CA 0.107 53.427 53.050 0.451 0.000 0.854 399 N CB 0.404 39.270 38.487 0.632 0.000 1.083 399 N HN 0.145 nan 8.380 nan 0.000 0.504 400 I N 1.503 122.311 120.570 0.396 0.000 2.310 400 I HA 0.268 4.437 4.170 -0.001 0.000 0.287 400 I C -0.264 175.973 176.117 0.200 0.000 1.073 400 I CA -0.655 60.843 61.300 0.331 0.000 1.216 400 I CB 0.436 38.593 38.000 0.261 0.000 1.415 400 I HN -0.207 nan 8.210 nan 0.000 0.480 401 I N 6.886 127.566 120.570 0.184 0.000 2.371 401 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 401 I C 0.719 176.892 176.117 0.093 0.000 1.028 401 I CA 0.124 61.497 61.300 0.121 0.000 1.345 401 I CB 0.318 38.387 38.000 0.115 0.000 1.407 401 I HN 0.493 nan 8.210 nan 0.000 0.501 402 R N 0.000 120.543 120.500 0.071 0.000 2.786 402 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 402 R CA 0.000 56.135 56.100 0.058 0.000 0.921 402 R CB 0.000 30.333 30.300 0.055 0.000 0.687 402 R HN 0.000 nan 8.270 nan 0.000 0.535