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 1szk_1_D DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGIA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGS GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.492 175.510 -0.029 0.000 1.280 2 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 2 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 3 S N 0.102 115.767 115.700 -0.059 0.000 2.548 3 S HA 0.458 4.927 4.470 -0.000 0.000 0.276 3 S C 0.302 174.853 174.600 -0.081 0.000 1.129 3 S CA -0.496 57.677 58.200 -0.046 0.000 0.931 3 S CB 0.940 64.115 63.200 -0.041 0.000 1.068 3 S HN 0.472 nan 8.310 nan 0.000 0.480 4 N N 3.603 122.294 118.700 -0.015 0.000 2.069 4 N HA -0.078 4.662 4.740 -0.000 0.000 0.191 4 N C 1.334 176.832 175.510 -0.021 0.000 1.031 4 N CA 1.481 54.542 53.050 0.019 0.000 0.852 4 N CB -0.217 38.340 38.487 0.117 0.000 1.018 4 N HN 0.666 nan 8.380 nan 0.000 0.423 5 K N 0.945 121.343 120.400 -0.003 0.000 2.097 5 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 5 K C 1.913 178.484 176.600 -0.049 0.000 1.049 5 K CA 0.824 57.108 56.287 -0.005 0.000 0.933 5 K CB -0.054 32.449 32.500 0.004 0.000 0.717 5 K HN 0.335 nan 8.250 nan 0.000 0.442 6 E N 1.173 121.323 120.200 -0.082 0.000 2.106 6 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 6 E C 1.926 178.421 176.600 -0.175 0.000 0.984 6 E CA 0.779 57.117 56.400 -0.102 0.000 0.806 6 E CB 0.073 29.715 29.700 -0.097 0.000 0.750 6 E HN 0.246 nan 8.360 nan 0.000 0.458 7 L N 0.206 121.230 121.223 -0.332 0.000 2.156 7 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 7 L C 2.650 179.294 176.870 -0.377 0.000 1.095 7 L CA 0.454 54.908 54.840 -0.642 0.000 0.770 7 L CB -0.258 40.862 42.059 -1.565 0.000 0.914 7 L HN 0.264 nan 8.230 nan 0.000 0.439 8 M N -0.513 119.021 119.600 -0.109 0.000 2.159 8 M HA -0.213 4.267 4.480 -0.000 0.000 0.263 8 M C 2.297 178.631 176.300 0.057 0.000 1.063 8 M CA 1.598 56.974 55.300 0.127 0.000 1.110 8 M CB -0.870 31.809 32.600 0.132 0.000 1.374 8 M HN 0.235 nan 8.290 nan 0.000 0.411 9 Q N 0.648 120.447 119.800 -0.001 0.000 2.119 9 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 9 Q C 1.929 177.930 176.000 0.002 0.000 0.972 9 Q CA 1.780 57.583 55.803 -0.001 0.000 0.847 9 Q CB -0.112 28.616 28.738 -0.017 0.000 0.903 9 Q HN 0.441 nan 8.270 nan 0.000 0.433 10 R N -0.467 120.022 120.500 -0.018 0.000 2.090 10 R HA 0.005 4.344 4.340 -0.000 0.000 0.228 10 R C 2.472 178.795 176.300 0.038 0.000 1.110 10 R CA 1.165 57.262 56.100 -0.005 0.000 0.973 10 R CB -0.361 29.917 30.300 -0.037 0.000 0.869 10 R HN 0.220 nan 8.270 nan 0.000 0.440 11 R N 1.142 121.692 120.500 0.083 0.000 2.096 11 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 11 R C 2.125 178.474 176.300 0.081 0.000 1.139 11 R CA 2.221 58.404 56.100 0.139 0.000 0.952 11 R CB -0.241 30.210 30.300 0.252 0.000 0.854 11 R HN 0.289 nan 8.270 nan 0.000 0.436 12 S N -0.292 115.445 115.700 0.062 0.000 2.474 12 S HA -0.074 4.395 4.470 -0.000 0.000 0.235 12 S C 1.694 176.311 174.600 0.029 0.000 0.997 12 S CA 0.575 58.798 58.200 0.040 0.000 0.949 12 S CB 0.137 63.355 63.200 0.030 0.000 0.766 12 S HN 0.351 nan 8.310 nan 0.000 0.517 13 Q N 0.503 120.319 119.800 0.028 0.000 2.297 13 Q HA 0.373 4.713 4.340 -0.000 0.000 0.203 13 Q C 2.142 178.156 176.000 0.023 0.000 0.931 13 Q CA 1.243 57.059 55.803 0.020 0.000 0.885 13 Q CB -0.175 28.571 28.738 0.014 0.000 0.991 13 Q HN 0.720 nan 8.270 nan 0.000 0.498 14 A N -0.326 122.513 122.820 0.032 0.000 2.140 14 A HA 0.277 4.597 4.320 -0.000 0.000 0.209 14 A C 0.922 178.527 177.584 0.035 0.000 1.181 14 A CA -0.016 52.041 52.037 0.033 0.000 0.824 14 A CB 0.549 19.571 19.000 0.037 0.000 0.879 14 A HN 0.159 nan 8.150 nan 0.000 0.480 15 I N 2.038 122.632 120.570 0.040 0.000 2.433 15 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 15 I C -2.279 173.856 176.117 0.029 0.000 1.001 15 I CA -2.436 58.886 61.300 0.037 0.000 1.119 15 I CB 1.983 40.011 38.000 0.045 0.000 1.289 15 I HN 0.071 nan 8.210 nan 0.000 0.438 16 P HA 0.043 nan 4.420 nan 0.000 0.267 16 P C 0.061 177.372 177.300 0.017 0.000 1.200 16 P CA -0.257 62.855 63.100 0.020 0.000 0.772 16 P CB 0.575 32.287 31.700 0.020 0.000 0.855 17 R N 1.153 121.661 120.500 0.013 0.000 2.237 17 R HA -0.011 4.329 4.340 -0.000 0.000 0.219 17 R C 2.127 178.431 176.300 0.007 0.000 1.080 17 R CA 1.209 57.314 56.100 0.008 0.000 0.995 17 R CB -1.452 28.850 30.300 0.002 0.000 0.875 17 R HN 0.507 nan 8.270 nan 0.000 0.462 18 G N 1.573 110.380 108.800 0.012 0.000 2.469 18 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 18 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 18 G C 0.561 175.474 174.900 0.022 0.000 1.136 18 G CA 0.622 45.732 45.100 0.017 0.000 0.759 18 G HN 0.183 nan 8.290 nan 0.000 0.562 19 V N 2.322 122.246 119.914 0.018 0.000 2.377 19 V HA 0.421 4.541 4.120 -0.000 0.000 0.254 19 V C 1.419 177.515 176.094 0.003 0.000 1.060 19 V CA -0.426 61.883 62.300 0.014 0.000 1.068 19 V CB -0.082 31.747 31.823 0.010 0.000 1.113 19 V HN 0.315 nan 8.190 nan 0.000 0.484 20 G N 3.848 112.650 108.800 0.004 0.000 2.716 20 G HA2 0.342 4.302 3.960 -0.000 0.000 0.251 20 G HA3 0.342 4.302 3.960 -0.000 0.000 0.251 20 G C -0.243 174.637 174.900 -0.033 0.000 1.224 20 G CA -0.082 45.009 45.100 -0.014 0.000 0.891 20 G HN 0.663 nan 8.290 nan 0.000 0.561 21 Q N -0.426 119.344 119.800 -0.051 0.000 2.483 21 Q HA 0.254 4.594 4.340 -0.000 0.000 0.245 21 Q C 0.870 176.808 176.000 -0.104 0.000 0.902 21 Q CA -0.627 55.134 55.803 -0.070 0.000 0.767 21 Q CB 0.824 29.532 28.738 -0.050 0.000 1.341 21 Q HN 0.288 nan 8.270 nan 0.000 0.453 22 I N 1.511 121.993 120.570 -0.147 0.000 2.127 22 I HA -0.144 4.026 4.170 -0.000 0.000 0.241 22 I C 0.471 176.333 176.117 -0.425 0.000 1.075 22 I CA 1.336 62.460 61.300 -0.292 0.000 1.334 22 I CB -0.612 37.183 38.000 -0.341 0.000 1.040 22 I HN 0.580 nan 8.210 nan 0.000 0.405 23 H N 2.050 121.069 119.070 -0.086 0.000 2.505 23 H HA 0.263 4.819 4.556 -0.000 0.000 0.338 23 H C -1.898 173.381 175.328 -0.081 0.000 1.057 23 H CA -1.986 54.007 56.048 -0.092 0.000 1.202 23 H CB 1.621 31.298 29.762 -0.141 0.000 1.466 23 H HN 0.050 nan 8.280 nan 0.000 0.499 24 P HA 0.201 nan 4.420 nan 0.000 0.220 24 P C -0.282 177.097 177.300 0.131 0.000 1.778 24 P CA 0.219 63.369 63.100 0.084 0.000 0.912 24 P CB -0.324 31.422 31.700 0.076 0.000 1.861 25 I N 0.211 120.827 120.570 0.076 0.000 2.545 25 I HA 0.362 4.532 4.170 -0.000 0.000 0.292 25 I C -0.200 175.964 176.117 0.079 0.000 1.040 25 I CA -1.149 60.205 61.300 0.091 0.000 1.068 25 I CB 1.760 39.698 38.000 -0.103 0.000 1.251 25 I HN -0.189 nan 8.210 nan 0.000 0.424 26 F N 4.155 124.092 119.950 -0.021 0.000 2.404 26 F HA 0.579 5.106 4.527 -0.000 0.000 0.354 26 F C 0.768 176.563 175.800 -0.009 0.000 1.122 26 F CA -0.502 57.491 58.000 -0.012 0.000 1.080 26 F CB 1.415 40.419 39.000 0.006 0.000 1.131 26 F HN 0.433 nan 8.300 nan 0.000 0.471 27 A N 2.645 125.502 122.820 0.061 0.000 2.351 27 A HA 0.326 4.646 4.320 -0.000 0.000 0.257 27 A C 0.522 178.170 177.584 0.106 0.000 1.087 27 A CA -0.002 52.063 52.037 0.046 0.000 0.798 27 A CB 0.453 19.428 19.000 -0.042 0.000 1.033 27 A HN 0.813 nan 8.150 nan 0.000 0.488 28 D N -0.400 120.075 120.400 0.125 0.000 2.932 28 D HA 0.177 4.817 4.640 -0.000 0.000 0.294 28 D C 0.579 176.945 176.300 0.110 0.000 1.119 28 D CA 0.640 54.712 54.000 0.121 0.000 0.980 28 D CB 0.427 41.307 40.800 0.134 0.000 1.361 28 D HN 0.546 nan 8.370 nan 0.000 0.466 29 R N -0.505 120.100 120.500 0.176 0.000 2.836 29 R HA 0.860 5.199 4.340 -0.000 0.000 0.269 29 R C -1.441 175.019 176.300 0.267 0.000 1.010 29 R CA -0.946 55.273 56.100 0.198 0.000 0.930 29 R CB 2.447 32.859 30.300 0.187 0.000 1.218 29 R HN 0.079 nan 8.270 nan 0.000 0.473 30 A N 0.835 123.764 122.820 0.181 0.000 2.610 30 A HA 0.613 4.933 4.320 -0.000 0.000 0.291 30 A C -1.735 175.947 177.584 0.164 0.000 1.086 30 A CA -0.554 51.461 52.037 -0.037 0.000 0.677 30 A CB 2.301 20.828 19.000 -0.787 0.000 1.278 30 A HN 0.718 nan 8.150 nan 0.000 0.414 31 E N 1.100 121.396 120.200 0.161 0.000 2.428 31 E HA 0.372 4.722 4.350 -0.000 0.000 0.307 31 E C 0.186 176.900 176.600 0.189 0.000 0.902 31 E CA 0.209 56.753 56.400 0.240 0.000 0.799 31 E CB 0.683 30.586 29.700 0.338 0.000 1.351 31 E HN 1.035 nan 8.360 nan 0.000 0.392 32 N N 1.972 120.795 118.700 0.205 0.000 2.255 32 N HA -0.355 4.385 4.740 -0.000 0.000 0.167 32 N C 0.295 175.904 175.510 0.165 0.000 0.511 32 N CA 2.417 55.553 53.050 0.143 0.000 1.462 32 N CB -1.172 37.363 38.487 0.081 0.000 1.370 32 N HN 0.556 nan 8.380 nan 0.000 0.407 33 C N 1.634 120.995 119.300 0.101 0.000 3.038 33 C HA 0.368 4.828 4.460 -0.000 0.000 0.279 33 C C 0.453 175.448 174.990 0.008 0.000 1.276 33 C CA -0.434 58.638 59.018 0.090 0.000 1.697 33 C CB -0.984 26.798 27.740 0.070 0.000 2.032 33 C HN 0.270 nan 8.230 nan 0.000 0.636 34 R N 0.721 121.150 120.500 -0.118 0.000 2.474 34 R HA 0.697 5.037 4.340 -0.000 0.000 0.295 34 R C -1.159 174.714 176.300 -0.712 0.000 0.980 34 R CA -0.080 55.739 56.100 -0.468 0.000 0.934 34 R CB 1.582 31.491 30.300 -0.652 0.000 1.101 34 R HN 0.024 nan 8.270 nan 0.000 0.469 35 V N 2.083 121.519 119.914 -0.797 0.000 2.789 35 V HA 0.449 4.568 4.120 -0.000 0.000 0.311 35 V C -0.843 174.914 176.094 -0.561 0.000 1.073 35 V CA -0.978 60.978 62.300 -0.573 0.000 0.921 35 V CB 2.341 33.983 31.823 -0.303 0.000 1.009 35 V HN 0.672 nan 8.190 nan 0.000 0.426 36 W N 2.474 123.814 121.300 0.066 0.000 2.600 36 W HA 0.445 5.105 4.660 -0.000 0.000 0.325 36 W C -0.367 176.221 176.519 0.115 0.000 1.034 36 W CA -0.760 56.650 57.345 0.109 0.000 1.226 36 W CB 2.215 31.697 29.460 0.036 0.000 1.379 36 W HN 0.826 nan 8.180 nan 0.000 0.466 37 D N -0.835 119.784 120.400 0.366 0.000 2.433 37 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 37 D C 1.235 177.663 176.300 0.213 0.000 1.226 37 D CA -0.516 53.641 54.000 0.260 0.000 1.015 37 D CB 0.355 41.325 40.800 0.285 0.000 1.091 37 D HN 0.109 nan 8.370 nan 0.000 0.527 38 V N -3.004 117.012 119.914 0.170 0.000 3.026 38 V HA -0.129 3.991 4.120 -0.000 0.000 0.265 38 V C 1.268 177.416 176.094 0.089 0.000 1.121 38 V CA 1.394 63.762 62.300 0.113 0.000 1.142 38 V CB -1.168 30.699 31.823 0.074 0.000 0.730 38 V HN 0.546 nan 8.190 nan 0.000 0.503 39 E N 0.565 120.832 120.200 0.112 0.000 2.479 39 E HA 0.342 4.692 4.350 -0.000 0.000 0.193 39 E C 1.724 178.376 176.600 0.088 0.000 1.049 39 E CA 0.447 56.897 56.400 0.083 0.000 0.870 39 E CB 0.351 30.099 29.700 0.081 0.000 0.944 39 E HN 0.800 nan 8.360 nan 0.000 0.492 40 G N 2.421 111.299 108.800 0.129 0.000 2.176 40 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 40 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 40 G C 0.374 175.390 174.900 0.194 0.000 0.979 40 G CA 0.243 45.427 45.100 0.141 0.000 0.641 40 G HN 0.262 nan 8.290 nan 0.000 0.530 41 R N 1.098 121.686 120.500 0.147 0.000 2.490 41 R HA 0.484 4.824 4.340 -0.000 0.000 0.280 41 R C 0.193 176.454 176.300 -0.066 0.000 1.077 41 R CA -0.114 55.982 56.100 -0.006 0.000 1.065 41 R CB 0.397 30.611 30.300 -0.143 0.000 1.003 41 R HN 0.430 nan 8.270 nan 0.000 0.470 42 E N 2.772 122.820 120.200 -0.253 0.000 2.231 42 E HA 0.226 4.576 4.350 -0.000 0.000 0.277 42 E C -1.540 174.650 176.600 -0.683 0.000 0.999 42 E CA -0.604 55.519 56.400 -0.462 0.000 0.827 42 E CB 0.760 30.335 29.700 -0.208 0.000 1.101 42 E HN 0.458 nan 8.360 nan 0.000 0.393 43 Y N 1.782 121.822 120.300 -0.433 0.000 2.553 43 Y HA 0.359 4.909 4.550 -0.000 0.000 0.347 43 Y C -0.769 174.953 175.900 -0.297 0.000 1.019 43 Y CA -1.090 56.829 58.100 -0.303 0.000 1.032 43 Y CB 1.292 39.594 38.460 -0.263 0.000 1.284 43 Y HN 0.413 nan 8.280 nan 0.000 0.466 44 L N 3.067 124.269 121.223 -0.036 0.000 2.259 44 L HA 0.374 4.714 4.340 -0.000 0.000 0.288 44 L C -0.464 176.453 176.870 0.078 0.000 1.051 44 L CA -0.352 54.482 54.840 -0.010 0.000 0.824 44 L CB 0.055 42.086 42.059 -0.045 0.000 1.206 44 L HN 0.559 nan 8.230 nan 0.000 0.429 45 D N 3.831 124.302 120.400 0.119 0.000 2.342 45 D HA -0.014 4.626 4.640 -0.000 0.000 0.260 45 D C 0.264 176.767 176.300 0.339 0.000 1.278 45 D CA 0.312 54.409 54.000 0.162 0.000 0.910 45 D CB 0.295 41.181 40.800 0.143 0.000 1.079 45 D HN 0.402 nan 8.370 nan 0.000 0.496 46 F N 2.072 122.007 119.950 -0.026 0.000 2.695 46 F HA 0.294 4.821 4.527 -0.000 0.000 0.303 46 F C 1.868 177.661 175.800 -0.011 0.000 1.091 46 F CA -0.286 57.705 58.000 -0.015 0.000 1.300 46 F CB 0.143 39.133 39.000 -0.015 0.000 1.071 46 F HN 0.508 nan 8.300 nan 0.000 0.578 47 A N -0.626 122.279 122.820 0.141 0.000 2.115 47 A HA 0.413 4.733 4.320 -0.000 0.000 0.211 47 A C 2.050 179.651 177.584 0.029 0.000 1.169 47 A CA 0.699 52.780 52.037 0.073 0.000 0.787 47 A CB -0.883 18.160 19.000 0.072 0.000 0.858 47 A HN 0.418 nan 8.150 nan 0.000 0.474 48 G N -0.956 107.853 108.800 0.015 0.000 2.321 48 G HA2 0.085 4.045 3.960 -0.000 0.000 0.287 48 G HA3 0.085 4.045 3.960 -0.000 0.000 0.287 48 G C 1.491 176.348 174.900 -0.071 0.000 1.018 48 G CA 0.979 46.047 45.100 -0.053 0.000 0.855 48 G HN 2.046 nan 8.290 nan 0.000 0.507 49 G N -0.764 108.018 108.800 -0.030 0.000 2.153 49 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.252 49 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.252 49 G C 0.731 175.619 174.900 -0.021 0.000 0.994 49 G CA 0.377 45.460 45.100 -0.029 0.000 0.698 49 G HN 2.034 nan 8.290 nan 0.000 0.521 50 I N -3.196 117.369 120.570 -0.008 0.000 5.958 50 I HA -0.124 4.046 4.170 -0.000 0.000 0.126 50 I C 1.304 177.428 176.117 0.011 0.000 1.819 50 I CA 0.404 61.705 61.300 0.001 0.000 2.037 50 I CB -1.855 36.136 38.000 -0.016 0.000 3.416 50 I HN 2.162 nan 8.210 nan 0.000 0.169 51 A N 0.521 123.349 122.820 0.013 0.000 2.887 51 A HA -0.201 4.119 4.320 -0.000 0.000 0.257 51 A C 0.952 178.538 177.584 0.002 0.000 1.372 51 A CA 1.206 53.251 52.037 0.014 0.000 0.879 51 A CB -1.812 17.208 19.000 0.033 0.000 1.082 51 A HN 0.787 nan 8.150 nan 0.000 0.703 52 V N -0.960 118.943 119.914 -0.017 0.000 3.590 52 V HA 0.163 4.283 4.120 -0.000 0.000 0.265 52 V C 1.118 177.195 176.094 -0.029 0.000 1.239 52 V CA 1.600 63.892 62.300 -0.013 0.000 1.117 52 V CB 0.127 31.936 31.823 -0.024 0.000 0.818 52 V HN 0.583 nan 8.190 nan 0.000 0.451 53 L N 0.604 121.783 121.223 -0.073 0.000 2.935 53 L HA 0.397 4.737 4.340 -0.000 0.000 0.243 53 L C 1.040 177.873 176.870 -0.062 0.000 1.313 53 L CA -0.225 54.553 54.840 -0.103 0.000 0.969 53 L CB 0.011 41.901 42.059 -0.283 0.000 1.320 53 L HN 0.082 nan 8.230 nan 0.000 0.511 54 N N 0.410 119.109 118.700 -0.003 0.000 2.443 54 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 54 N C 1.654 177.123 175.510 -0.069 0.000 1.037 54 N CA 1.510 54.561 53.050 0.001 0.000 0.896 54 N CB 0.086 38.649 38.487 0.126 0.000 0.959 54 N HN 0.494 nan 8.380 nan 0.000 0.442 55 T N -2.921 111.608 114.554 -0.042 0.000 3.105 55 T HA 0.466 4.816 4.350 -0.000 0.000 0.253 55 T C 0.860 175.590 174.700 0.051 0.000 1.047 55 T CA 0.002 62.066 62.100 -0.060 0.000 0.944 55 T CB 0.176 68.992 68.868 -0.086 0.000 1.016 55 T HN 0.282 nan 8.240 nan 0.000 0.544 56 G N 1.339 110.137 108.800 -0.004 0.000 2.781 56 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.683 56 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.683 56 G C -0.806 174.108 174.900 0.024 0.000 1.390 56 G CA -0.980 44.125 45.100 0.008 0.000 0.850 56 G HN 0.569 nan 8.290 nan 0.000 0.557 57 H N 0.738 119.842 119.070 0.057 0.000 2.975 57 H HA 0.200 4.756 4.556 -0.000 0.000 0.303 57 H C 1.556 176.942 175.328 0.096 0.000 1.023 57 H CA 1.042 57.128 56.048 0.063 0.000 1.473 57 H CB 0.196 29.988 29.762 0.050 0.000 1.498 57 H HN 0.708 nan 8.280 nan 0.000 0.549 58 L N 3.393 124.756 121.223 0.234 0.000 3.823 58 L HA -0.261 4.079 4.340 -0.000 0.000 0.525 58 L C 0.768 177.758 176.870 0.201 0.000 1.247 58 L CA 0.371 55.346 54.840 0.225 0.000 0.776 58 L CB -1.375 40.797 42.059 0.188 0.000 1.443 58 L HN 0.699 nan 8.230 nan 0.000 0.831 59 H N 4.187 123.328 119.070 0.118 0.000 2.964 59 H HA 0.058 4.614 4.556 -0.000 0.000 0.328 59 H C -1.265 174.108 175.328 0.074 0.000 1.030 59 H CA -0.790 55.303 56.048 0.075 0.000 1.445 59 H CB 1.397 31.188 29.762 0.048 0.000 1.449 59 H HN 0.177 nan 8.280 nan 0.000 0.581 60 P HA -0.214 nan 4.420 nan 0.000 0.215 60 P C 1.194 178.588 177.300 0.155 0.000 1.157 60 P CA 1.327 64.450 63.100 0.038 0.000 0.874 60 P CB 0.442 32.100 31.700 -0.070 0.000 0.790 61 K N -0.213 120.374 120.400 0.311 0.000 2.063 61 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 61 K C 2.273 178.954 176.600 0.135 0.000 1.048 61 K CA 0.914 57.327 56.287 0.209 0.000 0.928 61 K CB -1.401 31.224 32.500 0.208 0.000 0.713 61 K HN 0.127 nan 8.250 nan 0.000 0.442 62 V N 1.300 121.321 119.914 0.179 0.000 2.343 62 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 62 V C 2.551 178.669 176.094 0.040 0.000 1.051 62 V CA 1.398 63.740 62.300 0.069 0.000 1.036 62 V CB -0.499 31.390 31.823 0.111 0.000 0.654 62 V HN -0.033 nan 8.190 nan 0.000 0.451 63 V N 0.429 120.411 119.914 0.114 0.000 2.343 63 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 63 V C 2.749 178.870 176.094 0.045 0.000 1.051 63 V CA 1.909 64.268 62.300 0.098 0.000 1.036 63 V CB -1.287 30.613 31.823 0.127 0.000 0.654 63 V HN 0.544 nan 8.190 nan 0.000 0.451 64 A N 0.355 123.204 122.820 0.048 0.000 1.873 64 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 64 A C 2.471 180.058 177.584 0.005 0.000 1.193 64 A CA 2.584 54.639 52.037 0.029 0.000 0.629 64 A CB -1.017 18.004 19.000 0.036 0.000 0.826 64 A HN 0.600 nan 8.150 nan 0.000 0.447 65 A N -0.751 122.064 122.820 -0.008 0.000 1.883 65 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 65 A C 2.259 179.805 177.584 -0.063 0.000 1.186 65 A CA 1.973 53.990 52.037 -0.034 0.000 0.624 65 A CB -1.108 17.863 19.000 -0.048 0.000 0.822 65 A HN 0.471 nan 8.150 nan 0.000 0.444 66 V N 0.172 120.023 119.914 -0.105 0.000 2.332 66 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 66 V C 2.427 178.489 176.094 -0.053 0.000 1.055 66 V CA 2.429 64.643 62.300 -0.144 0.000 1.038 66 V CB -0.893 30.792 31.823 -0.231 0.000 0.651 66 V HN 0.667 nan 8.190 nan 0.000 0.450 67 E N 0.133 120.324 120.200 -0.014 0.000 2.110 67 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 67 E C 2.330 178.930 176.600 -0.000 0.000 0.988 67 E CA 1.241 57.645 56.400 0.007 0.000 0.804 67 E CB -0.347 29.365 29.700 0.020 0.000 0.745 67 E HN 0.617 nan 8.360 nan 0.000 0.458 68 A N 1.273 124.090 122.820 -0.006 0.000 1.877 68 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 68 A C 2.191 179.770 177.584 -0.009 0.000 1.186 68 A CA 1.755 53.790 52.037 -0.004 0.000 0.620 68 A CB -0.515 18.483 19.000 -0.003 0.000 0.822 68 A HN 0.127 nan 8.150 nan 0.000 0.443 69 Q N -0.718 119.069 119.800 -0.022 0.000 2.170 69 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 69 Q C 1.724 177.711 176.000 -0.023 0.000 0.976 69 Q CA 1.462 57.249 55.803 -0.027 0.000 0.858 69 Q CB -0.558 28.151 28.738 -0.049 0.000 0.907 69 Q HN 0.469 nan 8.270 nan 0.000 0.433 70 L N 0.284 121.497 121.223 -0.016 0.000 2.265 70 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 70 L C 1.486 178.359 176.870 0.004 0.000 1.117 70 L CA 1.707 56.546 54.840 -0.002 0.000 0.782 70 L CB -0.175 41.890 42.059 0.010 0.000 0.914 70 L HN 0.127 nan 8.230 nan 0.000 0.441 71 K N -1.201 119.201 120.400 0.003 0.000 2.365 71 K HA -0.037 4.283 4.320 -0.000 0.000 0.197 71 K C 1.709 178.312 176.600 0.005 0.000 1.042 71 K CA 0.552 56.843 56.287 0.006 0.000 0.987 71 K CB 0.270 32.775 32.500 0.007 0.000 0.779 71 K HN 0.381 nan 8.250 nan 0.000 0.484 72 K N 0.395 120.795 120.400 -0.000 0.000 2.102 72 K HA 0.086 4.406 4.320 -0.000 0.000 0.206 72 K C 0.353 176.950 176.600 -0.005 0.000 1.031 72 K CA 0.632 56.919 56.287 -0.001 0.000 0.962 72 K CB 0.093 32.592 32.500 -0.002 0.000 0.811 72 K HN -0.038 nan 8.250 nan 0.000 0.453 73 L N -3.214 117.997 121.223 -0.020 0.000 2.724 73 L HA 0.296 4.636 4.340 -0.000 0.000 0.258 73 L C 0.089 176.934 176.870 -0.042 0.000 0.967 73 L CA -0.634 54.191 54.840 -0.025 0.000 0.891 73 L CB 1.653 43.688 42.059 -0.039 0.000 1.456 73 L HN 0.057 nan 8.230 nan 0.000 0.416 74 S N -1.055 114.641 115.700 -0.007 0.000 2.564 74 S HA 0.390 4.860 4.470 -0.000 0.000 0.231 74 S C 0.216 174.853 174.600 0.062 0.000 1.067 74 S CA 0.874 59.080 58.200 0.011 0.000 0.908 74 S CB -0.339 62.886 63.200 0.042 0.000 0.809 74 S HN 1.152 nan 8.310 nan 0.000 0.491 75 H N -0.352 118.697 119.070 -0.035 0.000 3.079 75 H HA 0.519 5.075 4.556 -0.000 0.000 0.356 75 H C 0.023 175.386 175.328 0.058 0.000 1.221 75 H CA 0.317 56.377 56.048 0.019 0.000 1.185 75 H CB 1.741 31.564 29.762 0.102 0.000 1.882 75 H HN 0.084 nan 8.280 nan 0.000 0.543 76 T N 0.255 114.429 114.554 -0.634 0.000 3.123 76 T HA 0.107 4.457 4.350 -0.000 0.000 0.259 76 T C 0.190 174.648 174.700 -0.403 0.000 0.871 76 T CA 0.436 62.329 62.100 -0.344 0.000 0.857 76 T CB -0.634 68.219 68.868 -0.024 0.000 1.267 76 T HN 1.197 nan 8.240 nan 0.000 0.556 77 C N 1.807 120.837 119.300 -0.450 0.000 2.485 77 C HA -0.159 4.301 4.460 -0.000 0.000 0.285 77 C C 1.064 176.130 174.990 0.126 0.000 0.796 77 C CA -0.500 58.509 59.018 -0.016 0.000 2.852 77 C CB -2.797 24.966 27.740 0.037 0.000 1.629 77 C HN 0.637 nan 8.230 nan 0.000 0.379 78 F N 2.778 122.768 119.950 0.066 0.000 2.106 78 F HA -0.268 4.258 4.527 -0.000 0.000 0.299 78 F C 2.113 177.783 175.800 -0.217 0.000 1.082 78 F CA 2.783 60.626 58.000 -0.260 0.000 1.244 78 F CB -0.066 38.623 39.000 -0.518 0.000 0.997 78 F HN 0.853 nan 8.300 nan 0.000 0.486 79 Q N -0.934 118.878 119.800 0.020 0.000 2.439 79 Q HA -0.134 4.206 4.340 -0.000 0.000 0.211 79 Q C 1.886 177.821 176.000 -0.108 0.000 0.978 79 Q CA 1.320 57.098 55.803 -0.041 0.000 0.897 79 Q CB -0.140 28.622 28.738 0.040 0.000 0.956 79 Q HN 0.406 nan 8.270 nan 0.000 0.483 80 V N -0.640 119.205 119.914 -0.114 0.000 2.735 80 V HA 0.105 4.225 4.120 -0.000 0.000 0.234 80 V C 0.583 176.582 176.094 -0.158 0.000 1.121 80 V CA 0.543 62.783 62.300 -0.100 0.000 1.160 80 V CB 0.307 32.102 31.823 -0.046 0.000 0.908 80 V HN 0.156 nan 8.190 nan 0.000 0.495 81 L N 0.736 121.858 121.223 -0.169 0.000 2.372 81 L HA 0.747 5.086 4.340 -0.000 0.000 0.274 81 L C -0.094 176.592 176.870 -0.308 0.000 0.988 81 L CA -0.487 54.242 54.840 -0.186 0.000 0.833 81 L CB 1.579 43.599 42.059 -0.065 0.000 1.236 81 L HN 0.266 nan 8.230 nan 0.000 0.410 82 A N 3.387 125.860 122.820 -0.580 0.000 2.280 82 A HA 0.708 5.028 4.320 -0.000 0.000 0.268 82 A C -1.088 176.322 177.584 -0.290 0.000 1.111 82 A CA 0.095 51.527 52.037 -1.009 0.000 0.814 82 A CB 0.458 18.718 19.000 -1.234 0.000 1.093 82 A HN 0.660 nan 8.150 nan 0.000 0.498 83 Y N -3.356 116.961 120.300 0.029 0.000 2.521 83 Y HA 0.483 5.032 4.550 -0.000 0.000 0.332 83 Y C 0.322 176.356 175.900 0.223 0.000 1.121 83 Y CA -0.906 57.269 58.100 0.124 0.000 1.037 83 Y CB 0.438 38.980 38.460 0.137 0.000 1.330 83 Y HN 0.754 nan 8.280 nan 0.000 0.452 84 E N 1.385 121.761 120.200 0.294 0.000 2.147 84 E HA -0.167 4.183 4.350 -0.000 0.000 0.199 84 E C -1.169 175.585 176.600 0.256 0.000 1.005 84 E CA 1.988 58.522 56.400 0.224 0.000 0.810 84 E CB -0.997 28.791 29.700 0.147 0.000 0.736 84 E HN 0.574 nan 8.360 nan 0.000 0.460 85 P HA -0.207 nan 4.420 nan 0.000 0.215 85 P C 1.103 178.576 177.300 0.289 0.000 1.153 85 P CA 1.150 64.407 63.100 0.261 0.000 0.853 85 P CB -0.134 31.713 31.700 0.245 0.000 0.788 86 Y N 0.099 120.543 120.300 0.241 0.000 2.089 86 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 86 Y C 2.209 178.066 175.900 -0.072 0.000 1.139 86 Y CA 0.817 58.918 58.100 0.002 0.000 1.123 86 Y CB -0.829 37.432 38.460 -0.331 0.000 0.980 86 Y HN -0.209 nan 8.280 nan 0.000 0.493 87 L N 1.225 122.639 121.223 0.319 0.000 2.013 87 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 87 L C 2.286 179.242 176.870 0.143 0.000 1.073 87 L CA 2.569 57.536 54.840 0.212 0.000 0.753 87 L CB -1.107 41.061 42.059 0.182 0.000 0.890 87 L HN 0.464 nan 8.230 nan 0.000 0.432 88 E N -0.861 119.417 120.200 0.130 0.000 2.153 88 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 88 E C 2.294 178.923 176.600 0.049 0.000 0.988 88 E CA 1.191 57.639 56.400 0.080 0.000 0.811 88 E CB -0.199 29.547 29.700 0.077 0.000 0.746 88 E HN 0.625 nan 8.360 nan 0.000 0.466 89 L N 0.288 121.538 121.223 0.046 0.000 2.072 89 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 89 L C 2.391 179.254 176.870 -0.011 0.000 1.079 89 L CA 1.182 56.021 54.840 -0.001 0.000 0.752 89 L CB -0.355 41.693 42.059 -0.019 0.000 0.906 89 L HN 0.433 nan 8.230 nan 0.000 0.436 90 C N 0.352 119.662 119.300 0.017 0.000 2.413 90 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 90 C C 2.496 177.499 174.990 0.022 0.000 1.228 90 C CA 0.919 59.956 59.018 0.032 0.000 1.731 90 C CB -0.937 26.850 27.740 0.078 0.000 2.042 90 C HN 0.548 nan 8.230 nan 0.000 0.468 91 E N 0.646 120.864 120.200 0.030 0.000 2.097 91 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 91 E C 1.931 178.526 176.600 -0.007 0.000 1.000 91 E CA 1.359 57.770 56.400 0.017 0.000 0.804 91 E CB -0.220 29.496 29.700 0.026 0.000 0.740 91 E HN 0.669 nan 8.360 nan 0.000 0.454 92 I N 0.420 120.979 120.570 -0.018 0.000 2.353 92 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 92 I C 2.283 178.359 176.117 -0.069 0.000 1.119 92 I CA 0.651 61.926 61.300 -0.041 0.000 1.417 92 I CB -0.248 37.725 38.000 -0.046 0.000 1.078 92 I HN 0.174 nan 8.210 nan 0.000 0.421 93 M N 0.507 120.054 119.600 -0.089 0.000 2.132 93 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 93 M C 1.880 178.120 176.300 -0.100 0.000 1.065 93 M CA 1.647 56.863 55.300 -0.139 0.000 1.122 93 M CB -1.766 30.714 32.600 -0.200 0.000 1.365 93 M HN 0.291 nan 8.290 nan 0.000 0.411 94 N N 0.509 119.176 118.700 -0.055 0.000 2.137 94 N HA -0.243 4.497 4.740 -0.000 0.000 0.190 94 N C 1.605 177.069 175.510 -0.076 0.000 1.017 94 N CA 1.555 54.577 53.050 -0.046 0.000 0.859 94 N CB -0.110 38.370 38.487 -0.011 0.000 1.002 94 N HN 0.610 nan 8.380 nan 0.000 0.428 95 Q N 0.184 119.943 119.800 -0.068 0.000 2.376 95 Q HA 0.107 4.447 4.340 -0.000 0.000 0.206 95 Q C 1.256 177.208 176.000 -0.080 0.000 0.921 95 Q CA 0.521 56.280 55.803 -0.074 0.000 0.911 95 Q CB 0.185 28.892 28.738 -0.051 0.000 1.032 95 Q HN 0.202 nan 8.270 nan 0.000 0.510 96 K N 0.778 121.136 120.400 -0.070 0.000 2.262 96 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 96 K C 0.194 176.782 176.600 -0.020 0.000 1.049 96 K CA 0.091 56.359 56.287 -0.032 0.000 0.979 96 K CB 0.635 33.128 32.500 -0.012 0.000 0.773 96 K HN -0.033 nan 8.250 nan 0.000 0.474 97 V N 5.284 125.111 119.914 -0.145 0.000 2.529 97 V HA 0.021 4.141 4.120 -0.000 0.000 0.292 97 V C -2.054 173.870 176.094 -0.284 0.000 1.028 97 V CA -1.487 60.576 62.300 -0.394 0.000 1.074 97 V CB 0.472 31.989 31.823 -0.510 0.000 0.958 97 V HN 0.178 nan 8.190 nan 0.000 0.481 98 P HA 0.220 nan 4.420 nan 0.000 0.265 98 P C 0.091 177.209 177.300 -0.303 0.000 1.187 98 P CA 0.471 63.450 63.100 -0.201 0.000 0.766 98 P CB 0.681 32.313 31.700 -0.114 0.000 0.820 99 G N 1.802 110.352 108.800 -0.416 0.000 2.400 99 G HA2 0.019 3.979 3.960 -0.000 0.000 0.199 99 G HA3 0.019 3.979 3.960 -0.000 0.000 0.199 99 G C -1.046 173.228 174.900 -1.043 0.000 1.383 99 G CA -0.756 43.797 45.100 -0.911 0.000 1.117 99 G HN 0.584 nan 8.290 nan 0.000 0.621 100 D N 1.537 121.511 120.400 -0.710 0.000 2.688 100 D HA 0.565 5.205 4.640 -0.000 0.000 0.228 100 D C 0.296 176.493 176.300 -0.171 0.000 1.116 100 D CA 0.231 54.031 54.000 -0.333 0.000 1.023 100 D CB -0.607 40.138 40.800 -0.093 0.000 1.100 100 D HN 0.681 nan 8.370 nan 0.000 0.487 101 F N -0.797 119.141 119.950 -0.021 0.000 2.878 101 F HA 0.521 5.048 4.527 -0.000 0.000 0.322 101 F C -1.003 174.786 175.800 -0.018 0.000 1.154 101 F CA -1.944 56.045 58.000 -0.018 0.000 0.896 101 F CB -0.002 38.987 39.000 -0.018 0.000 1.313 101 F HN -0.046 nan 8.300 nan 0.000 0.451 102 A N 1.673 124.660 122.820 0.279 0.000 2.511 102 A HA 0.578 4.898 4.320 -0.000 0.000 0.242 102 A C -0.296 177.428 177.584 0.233 0.000 1.069 102 A CA -0.112 52.026 52.037 0.169 0.000 0.763 102 A CB 0.003 19.068 19.000 0.109 0.000 1.001 102 A HN 0.689 nan 8.150 nan 0.000 0.498 103 K N 1.349 121.823 120.400 0.123 0.000 2.433 103 K HA 0.662 4.981 4.320 -0.000 0.000 0.252 103 K C -1.012 175.630 176.600 0.070 0.000 1.015 103 K CA -0.870 55.487 56.287 0.117 0.000 0.860 103 K CB 2.383 34.920 32.500 0.062 0.000 1.359 103 K HN 0.672 nan 8.250 nan 0.000 0.452 104 K N 0.538 120.978 120.400 0.067 0.000 2.477 104 K HA 0.439 4.759 4.320 -0.000 0.000 0.255 104 K C -1.348 175.290 176.600 0.063 0.000 0.952 104 K CA -0.709 55.613 56.287 0.058 0.000 0.826 104 K CB 2.562 35.093 32.500 0.053 0.000 1.331 104 K HN 0.480 nan 8.250 nan 0.000 0.437 105 T N 1.876 116.472 114.554 0.070 0.000 2.848 105 T HA 0.404 4.754 4.350 -0.000 0.000 0.285 105 T C -1.353 173.392 174.700 0.074 0.000 0.995 105 T CA -0.652 61.502 62.100 0.089 0.000 0.970 105 T CB 1.082 70.019 68.868 0.116 0.000 0.976 105 T HN 0.358 nan 8.240 nan 0.000 0.441 106 L N 4.188 125.437 121.223 0.043 0.000 2.317 106 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 106 L C -1.526 175.295 176.870 -0.081 0.000 1.024 106 L CA -0.531 54.319 54.840 0.017 0.000 0.810 106 L CB 0.825 42.888 42.059 0.007 0.000 1.240 106 L HN 0.591 nan 8.230 nan 0.000 0.427 107 L N 6.092 127.215 121.223 -0.167 0.000 2.322 107 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 107 L C 0.157 176.937 176.870 -0.150 0.000 1.014 107 L CA -0.698 53.957 54.840 -0.308 0.000 0.815 107 L CB 1.635 43.221 42.059 -0.788 0.000 1.247 107 L HN 0.713 nan 8.230 nan 0.000 0.421 108 V N -0.250 119.590 119.914 -0.123 0.000 6.149 108 V HA 0.592 4.712 4.120 -0.000 0.000 0.279 108 V C 0.334 176.431 176.094 0.004 0.000 1.601 108 V CA 0.091 62.373 62.300 -0.030 0.000 0.658 108 V CB 1.475 33.273 31.823 -0.043 0.000 1.462 108 V HN 0.719 nan 8.190 nan 0.000 0.397 109 T N 0.275 114.846 114.554 0.027 0.000 3.177 109 T HA 0.273 4.623 4.350 -0.000 0.000 0.262 109 T C 0.595 175.319 174.700 0.040 0.000 0.959 109 T CA 0.821 62.959 62.100 0.062 0.000 0.996 109 T CB 0.202 69.153 68.868 0.139 0.000 1.185 109 T HN 1.085 nan 8.240 nan 0.000 0.486 110 T N -0.606 113.965 114.554 0.029 0.000 2.912 110 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 110 T C 1.566 176.268 174.700 0.003 0.000 1.030 110 T CA -0.014 62.102 62.100 0.026 0.000 1.020 110 T CB 1.716 70.610 68.868 0.043 0.000 1.056 110 T HN 0.082 nan 8.240 nan 0.000 0.480 111 G N 0.742 109.553 108.800 0.018 0.000 2.475 111 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 111 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 111 G C 1.634 176.547 174.900 0.022 0.000 1.125 111 G CA 1.021 46.133 45.100 0.020 0.000 0.755 111 G HN 0.708 nan 8.290 nan 0.000 0.565 112 S N -0.142 115.574 115.700 0.027 0.000 2.368 112 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 112 S C 2.253 176.860 174.600 0.012 0.000 1.029 112 S CA 1.360 59.571 58.200 0.019 0.000 0.988 112 S CB -0.183 63.026 63.200 0.015 0.000 0.838 112 S HN 0.586 nan 8.310 nan 0.000 0.462 113 E N 0.687 120.891 120.200 0.007 0.000 2.110 113 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 113 E C 2.276 178.856 176.600 -0.034 0.000 0.988 113 E CA 0.882 57.279 56.400 -0.005 0.000 0.804 113 E CB -0.215 29.486 29.700 0.002 0.000 0.745 113 E HN 0.546 nan 8.360 nan 0.000 0.458 114 A N 0.885 123.671 122.820 -0.057 0.000 1.858 114 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 114 A C 2.499 180.044 177.584 -0.064 0.000 1.190 114 A CA 1.370 53.345 52.037 -0.104 0.000 0.617 114 A CB -0.737 18.167 19.000 -0.160 0.000 0.827 114 A HN 0.124 nan 8.150 nan 0.000 0.443 115 V N 0.259 120.157 119.914 -0.026 0.000 2.343 115 V HA -0.224 3.895 4.120 -0.000 0.000 0.247 115 V C 2.546 178.630 176.094 -0.017 0.000 1.051 115 V CA 2.053 64.346 62.300 -0.013 0.000 1.036 115 V CB -0.810 31.023 31.823 0.017 0.000 0.654 115 V HN 0.520 nan 8.190 nan 0.000 0.451 116 E N 0.507 120.701 120.200 -0.010 0.000 2.070 116 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 116 E C 2.127 178.680 176.600 -0.079 0.000 1.004 116 E CA 1.473 57.851 56.400 -0.038 0.000 0.805 116 E CB -0.418 29.270 29.700 -0.020 0.000 0.744 116 E HN 0.632 nan 8.360 nan 0.000 0.451 117 N N 0.404 119.069 118.700 -0.059 0.000 2.171 117 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 117 N C 1.875 177.351 175.510 -0.057 0.000 1.021 117 N CA 1.037 54.052 53.050 -0.059 0.000 0.854 117 N CB -0.156 38.302 38.487 -0.049 0.000 0.994 117 N HN 0.087 nan 8.380 nan 0.000 0.426 118 A N 1.234 124.023 122.820 -0.052 0.000 1.892 118 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 118 A C 2.536 180.096 177.584 -0.039 0.000 1.188 118 A CA 1.572 53.586 52.037 -0.038 0.000 0.631 118 A CB -0.876 18.106 19.000 -0.031 0.000 0.822 118 A HN 0.112 nan 8.150 nan 0.000 0.447 119 V N -0.258 119.623 119.914 -0.056 0.000 2.358 119 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 119 V C 2.443 178.478 176.094 -0.097 0.000 1.047 119 V CA 2.331 64.590 62.300 -0.069 0.000 1.035 119 V CB -0.692 31.067 31.823 -0.106 0.000 0.658 119 V HN 0.542 nan 8.190 nan 0.000 0.452 120 K N -0.106 120.222 120.400 -0.120 0.000 2.032 120 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 120 K C 2.025 178.588 176.600 -0.062 0.000 1.048 120 K CA 1.726 57.951 56.287 -0.104 0.000 0.927 120 K CB -0.308 32.135 32.500 -0.095 0.000 0.712 120 K HN 0.392 nan 8.250 nan 0.000 0.441 121 I N 0.565 121.107 120.570 -0.047 0.000 2.226 121 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 121 I C 2.386 178.488 176.117 -0.025 0.000 1.100 121 I CA 1.057 62.339 61.300 -0.029 0.000 1.374 121 I CB -0.329 37.658 38.000 -0.021 0.000 1.057 121 I HN 0.174 nan 8.210 nan 0.000 0.413 122 A N 0.856 123.662 122.820 -0.023 0.000 1.972 122 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 122 A C 2.375 179.951 177.584 -0.013 0.000 1.169 122 A CA 1.341 53.371 52.037 -0.012 0.000 0.635 122 A CB -0.464 18.536 19.000 -0.000 0.000 0.810 122 A HN 0.333 nan 8.150 nan 0.000 0.446 123 R N -0.599 119.887 120.500 -0.023 0.000 2.073 123 R HA 0.040 4.380 4.340 -0.000 0.000 0.229 123 R C 2.465 178.753 176.300 -0.020 0.000 1.120 123 R CA 1.080 57.169 56.100 -0.020 0.000 0.967 123 R CB -0.407 29.873 30.300 -0.034 0.000 0.862 123 R HN 0.472 nan 8.270 nan 0.000 0.436 124 A N 1.300 124.105 122.820 -0.025 0.000 1.969 124 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 124 A C 2.312 179.884 177.584 -0.019 0.000 1.169 124 A CA 1.564 53.588 52.037 -0.022 0.000 0.635 124 A CB -0.494 18.492 19.000 -0.022 0.000 0.810 124 A HN 0.382 nan 8.150 nan 0.000 0.445 125 A N -0.249 122.559 122.820 -0.019 0.000 1.841 125 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 125 A C 2.434 180.006 177.584 -0.021 0.000 1.195 125 A CA 2.458 54.482 52.037 -0.021 0.000 0.611 125 A CB -1.312 17.675 19.000 -0.023 0.000 0.835 125 A HN 0.770 nan 8.150 nan 0.000 0.443 126 T N -3.721 110.823 114.554 -0.017 0.000 3.067 126 T HA 0.098 4.448 4.350 -0.000 0.000 0.261 126 T C 0.596 175.287 174.700 -0.015 0.000 1.110 126 T CA 0.817 62.908 62.100 -0.015 0.000 1.113 126 T CB -0.360 68.504 68.868 -0.007 0.000 0.917 126 T HN 0.486 nan 8.240 nan 0.000 0.499 127 K N 0.991 121.382 120.400 -0.014 0.000 3.125 127 K HA -0.146 4.174 4.320 -0.000 0.000 0.268 127 K C -0.445 176.147 176.600 -0.013 0.000 1.078 127 K CA 0.387 56.666 56.287 -0.014 0.000 0.775 127 K CB -1.276 31.214 32.500 -0.016 0.000 1.253 127 K HN 0.589 nan 8.250 nan 0.000 0.486 128 R N -1.146 119.350 120.500 -0.007 0.000 2.867 128 R HA 0.398 4.738 4.340 -0.000 0.000 0.268 128 R C 0.574 176.881 176.300 0.011 0.000 1.014 128 R CA -0.786 55.312 56.100 -0.003 0.000 0.946 128 R CB 1.475 31.775 30.300 0.001 0.000 1.208 128 R HN -0.051 nan 8.270 nan 0.000 0.477 129 S N -0.417 115.294 115.700 0.018 0.000 2.499 129 S HA 0.127 4.597 4.470 -0.000 0.000 0.225 129 S C 0.781 175.453 174.600 0.120 0.000 1.050 129 S CA 0.158 58.388 58.200 0.050 0.000 0.928 129 S CB 0.669 63.891 63.200 0.037 0.000 0.803 129 S HN 0.727 nan 8.310 nan 0.000 0.506 130 G N 1.904 110.783 108.800 0.132 0.000 2.507 130 G HA2 0.489 4.449 3.960 -0.000 0.000 0.271 130 G HA3 0.489 4.449 3.960 -0.000 0.000 0.271 130 G C -0.275 174.769 174.900 0.240 0.000 1.189 130 G CA -0.122 45.134 45.100 0.259 0.000 0.859 130 G HN 0.329 nan 8.290 nan 0.000 0.542 131 T N -1.962 112.768 114.554 0.294 0.000 2.896 131 T HA 0.686 5.035 4.350 -0.000 0.000 0.297 131 T C -0.572 174.259 174.700 0.218 0.000 1.108 131 T CA -0.772 61.459 62.100 0.219 0.000 1.004 131 T CB 1.739 70.740 68.868 0.221 0.000 1.159 131 T HN 0.368 nan 8.240 nan 0.000 0.499 132 I N 1.380 122.027 120.570 0.128 0.000 2.465 132 I HA 0.712 4.882 4.170 -0.000 0.000 0.291 132 I C 0.060 176.171 176.117 -0.009 0.000 1.014 132 I CA -1.017 60.307 61.300 0.039 0.000 1.093 132 I CB 1.756 39.716 38.000 -0.067 0.000 1.267 132 I HN 1.054 nan 8.210 nan 0.000 0.431 133 A N 5.477 128.266 122.820 -0.051 0.000 2.485 133 A HA 0.874 5.194 4.320 -0.000 0.000 0.292 133 A C -1.346 176.206 177.584 -0.055 0.000 1.147 133 A CA -0.426 51.658 52.037 0.078 0.000 0.750 133 A CB 1.146 20.247 19.000 0.167 0.000 1.331 133 A HN 0.469 nan 8.150 nan 0.000 0.419 134 F N 0.741 120.824 119.950 0.222 0.000 2.440 134 F HA 0.495 5.022 4.527 -0.000 0.000 0.328 134 F C 1.411 177.309 175.800 0.163 0.000 1.070 134 F CA -0.080 58.053 58.000 0.222 0.000 1.011 134 F CB 1.584 40.815 39.000 0.384 0.000 1.226 134 F HN 0.586 nan 8.300 nan 0.000 0.491 135 S N 0.256 116.147 115.700 0.319 0.000 2.560 135 S HA 0.387 4.857 4.470 -0.000 0.000 0.284 135 S C 0.988 175.674 174.600 0.144 0.000 1.327 135 S CA -0.138 58.168 58.200 0.178 0.000 1.055 135 S CB 0.517 63.802 63.200 0.142 0.000 0.868 135 S HN 1.562 nan 8.310 nan 0.000 0.506 136 G N 1.139 109.981 108.800 0.069 0.000 2.153 136 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.252 136 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.252 136 G C 0.326 175.234 174.900 0.013 0.000 0.994 136 G CA 0.155 45.270 45.100 0.024 0.000 0.698 136 G HN 1.578 nan 8.290 nan 0.000 0.521 137 A N -0.769 122.076 122.820 0.041 0.000 2.287 137 A HA 0.775 5.095 4.320 -0.000 0.000 0.273 137 A C -0.475 177.046 177.584 -0.105 0.000 1.091 137 A CA -0.152 51.855 52.037 -0.049 0.000 0.817 137 A CB 0.982 20.007 19.000 0.043 0.000 1.069 137 A HN 1.471 nan 8.150 nan 0.000 0.492 138 Y N 0.165 120.196 120.300 -0.448 0.000 2.386 138 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 138 Y C -0.074 175.503 175.900 -0.539 0.000 1.002 138 Y CA -0.497 57.388 58.100 -0.359 0.000 1.068 138 Y CB 1.511 39.856 38.460 -0.191 0.000 1.203 138 Y HN 0.773 nan 8.280 nan 0.000 0.443 139 H N 3.632 122.377 119.070 -0.541 0.000 3.230 139 H HA 0.485 5.041 4.556 -0.000 0.000 0.259 139 H C 0.472 175.576 175.328 -0.372 0.000 1.195 139 H CA 0.365 56.243 56.048 -0.284 0.000 1.112 139 H CB 1.229 30.922 29.762 -0.114 0.000 1.638 139 H HN 0.873 nan 8.280 nan 0.000 0.624 140 G N 0.729 109.090 108.800 -0.733 0.000 2.353 140 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.424 140 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.424 140 G C -0.455 174.203 174.900 -0.404 0.000 1.320 140 G CA -0.987 43.882 45.100 -0.384 0.000 0.995 140 G HN 0.126 nan 8.290 nan 0.000 0.580 141 R N 0.052 120.445 120.500 -0.177 0.000 2.613 141 R HA 0.239 4.579 4.340 -0.000 0.000 0.361 141 R C 0.828 177.088 176.300 -0.065 0.000 1.072 141 R CA 0.432 56.449 56.100 -0.139 0.000 1.089 141 R CB 0.762 31.015 30.300 -0.077 0.000 1.343 141 R HN 0.773 nan 8.270 nan 0.000 0.571 142 T N -2.986 111.554 114.554 -0.024 0.000 2.874 142 T HA 0.158 4.508 4.350 -0.000 0.000 0.281 142 T C 1.092 175.831 174.700 0.065 0.000 0.994 142 T CA -0.507 61.627 62.100 0.058 0.000 1.015 142 T CB 1.278 70.203 68.868 0.096 0.000 1.028 142 T HN 0.093 nan 8.240 nan 0.000 0.523 143 H N -0.555 118.532 119.070 0.029 0.000 2.289 143 H HA -0.093 4.463 4.556 -0.000 0.000 0.294 143 H C 1.699 177.037 175.328 0.015 0.000 1.095 143 H CA 2.746 58.807 56.048 0.021 0.000 1.256 143 H CB -0.571 29.212 29.762 0.036 0.000 1.359 143 H HN 0.761 nan 8.280 nan 0.000 0.487 144 Y N 1.074 121.437 120.300 0.104 0.000 2.181 144 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 144 Y C 2.695 178.592 175.900 -0.005 0.000 1.146 144 Y CA 1.876 59.996 58.100 0.033 0.000 1.164 144 Y CB -0.353 38.118 38.460 0.018 0.000 0.982 144 Y HN 0.368 nan 8.280 nan 0.000 0.515 145 T N -1.735 112.889 114.554 0.116 0.000 3.007 145 T HA -0.139 4.211 4.350 -0.000 0.000 0.270 145 T C 1.868 176.494 174.700 -0.123 0.000 1.107 145 T CA 1.261 63.365 62.100 0.007 0.000 1.118 145 T CB -0.639 68.229 68.868 0.000 0.000 0.889 145 T HN 0.373 nan 8.240 nan 0.000 0.506 146 L N 0.544 121.690 121.223 -0.129 0.000 2.109 146 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 146 L C 3.229 180.020 176.870 -0.132 0.000 1.086 146 L CA 1.021 55.773 54.840 -0.146 0.000 0.760 146 L CB -0.632 41.356 42.059 -0.118 0.000 0.910 146 L HN 0.364 nan 8.230 nan 0.000 0.437 147 A N 0.004 122.711 122.820 -0.188 0.000 1.969 147 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 147 A C 2.211 179.668 177.584 -0.213 0.000 1.169 147 A CA 1.221 53.115 52.037 -0.238 0.000 0.635 147 A CB -0.509 18.258 19.000 -0.389 0.000 0.810 147 A HN 0.357 nan 8.150 nan 0.000 0.445 148 L N -0.431 120.674 121.223 -0.197 0.000 2.109 148 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 148 L C 0.791 177.735 176.870 0.124 0.000 1.086 148 L CA 0.540 55.367 54.840 -0.021 0.000 0.760 148 L CB -0.782 41.302 42.059 0.040 0.000 0.910 148 L HN 0.162 nan 8.230 nan 0.000 0.437 149 T N 0.869 115.426 114.554 0.005 0.000 2.867 149 T HA 0.121 4.471 4.350 -0.000 0.000 0.297 149 T C 0.822 175.530 174.700 0.013 0.000 0.989 149 T CA 0.059 62.117 62.100 -0.070 0.000 1.159 149 T CB 0.856 69.577 68.868 -0.245 0.000 0.928 149 T HN 0.364 nan 8.240 nan 0.000 0.538 150 G N 3.415 112.240 108.800 0.042 0.000 3.458 150 G HA2 0.400 4.360 3.960 -0.000 0.000 0.256 150 G HA3 0.400 4.360 3.960 -0.000 0.000 0.256 150 G C -0.036 174.896 174.900 0.054 0.000 0.938 150 G CA -0.315 44.816 45.100 0.052 0.000 1.890 150 G HN 0.652 nan 8.290 nan 0.000 0.639 151 K N 0.739 121.186 120.400 0.079 0.000 2.575 151 K HA 0.197 4.517 4.320 -0.000 0.000 0.271 151 K C -0.010 176.638 176.600 0.081 0.000 1.013 151 K CA -0.678 55.648 56.287 0.063 0.000 0.939 151 K CB 1.169 33.742 32.500 0.121 0.000 1.328 151 K HN -0.079 nan 8.250 nan 0.000 0.450 152 V N 1.738 121.651 119.914 -0.002 0.000 2.599 152 V HA 0.036 4.156 4.120 -0.000 0.000 0.245 152 V C 0.634 176.695 176.094 -0.054 0.000 1.046 152 V CA 0.665 62.963 62.300 -0.003 0.000 1.065 152 V CB -0.342 31.469 31.823 -0.019 0.000 0.703 152 V HN 0.695 nan 8.190 nan 0.000 0.464 153 N N 1.216 119.842 118.700 -0.122 0.000 2.419 153 N HA 0.294 5.034 4.740 -0.000 0.000 0.277 153 N C -1.725 173.578 175.510 -0.345 0.000 1.006 153 N CA -1.773 51.179 53.050 -0.164 0.000 0.923 153 N CB 2.067 40.496 38.487 -0.097 0.000 1.140 153 N HN -0.003 nan 8.380 nan 0.000 0.488 154 P HA 0.032 nan 4.420 nan 0.000 0.264 154 P C 0.487 177.754 177.300 -0.055 0.000 1.259 154 P CA 0.362 63.362 63.100 -0.167 0.000 0.841 154 P CB 0.100 31.732 31.700 -0.113 0.000 1.232 155 Y N 1.100 121.413 120.300 0.022 0.000 2.215 155 Y HA -0.216 4.334 4.550 -0.000 0.000 0.282 155 Y C 1.964 177.845 175.900 -0.032 0.000 1.207 155 Y CA 1.063 59.169 58.100 0.010 0.000 1.196 155 Y CB -0.829 37.649 38.460 0.029 0.000 0.969 155 Y HN 0.056 nan 8.280 nan 0.000 0.528 156 S N -1.440 114.313 115.700 0.088 0.000 2.632 156 S HA 0.359 4.829 4.470 -0.000 0.000 0.237 156 S C 0.783 175.378 174.600 -0.008 0.000 1.037 156 S CA -0.091 58.117 58.200 0.015 0.000 1.009 156 S CB 0.327 63.526 63.200 -0.001 0.000 0.974 156 S HN 0.336 nan 8.310 nan 0.000 0.544 157 A N 1.473 124.287 122.820 -0.010 0.000 2.600 157 A HA 0.375 4.695 4.320 -0.000 0.000 0.244 157 A C 1.637 179.212 177.584 -0.014 0.000 1.016 157 A CA 1.003 53.028 52.037 -0.019 0.000 0.778 157 A CB -0.992 17.991 19.000 -0.028 0.000 0.920 157 A HN 1.252 nan 8.150 nan 0.000 0.513 158 G N 1.869 110.661 108.800 -0.014 0.000 2.189 158 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 158 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 158 G C 0.835 175.731 174.900 -0.006 0.000 0.975 158 G CA 1.096 46.190 45.100 -0.009 0.000 0.644 158 G HN 0.764 nan 8.290 nan 0.000 0.537 159 M N 0.118 119.711 119.600 -0.011 0.000 2.476 159 M HA 0.385 4.864 4.480 -0.000 0.000 0.262 159 M C 1.570 177.870 176.300 0.000 0.000 1.111 159 M CA 1.367 56.662 55.300 -0.009 0.000 1.127 159 M CB 0.175 32.754 32.600 -0.036 0.000 1.376 159 M HN 1.373 nan 8.290 nan 0.000 0.465 160 G N 0.917 109.714 108.800 -0.006 0.000 2.549 160 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.404 160 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.404 160 G C -0.895 173.999 174.900 -0.009 0.000 1.292 160 G CA -1.136 43.962 45.100 -0.003 0.000 0.935 160 G HN 0.186 nan 8.290 nan 0.000 0.512 161 L N 0.955 122.172 121.223 -0.011 0.000 2.410 161 L HA 0.329 4.669 4.340 -0.000 0.000 0.273 161 L C 1.394 178.254 176.870 -0.016 0.000 1.152 161 L CA -0.662 54.164 54.840 -0.024 0.000 0.855 161 L CB 0.635 42.674 42.059 -0.034 0.000 1.129 161 L HN 0.511 nan 8.230 nan 0.000 0.463 162 M N 3.364 122.943 119.600 -0.035 0.000 2.157 162 M HA 0.280 4.760 4.480 -0.000 0.000 0.304 162 M C -1.777 174.494 176.300 -0.050 0.000 1.171 162 M CA -2.005 53.280 55.300 -0.025 0.000 1.157 162 M CB -0.768 31.790 32.600 -0.071 0.000 1.403 162 M HN 0.264 nan 8.290 nan 0.000 0.473 163 P HA 0.023 nan 4.420 nan 0.000 0.266 163 P C -0.024 177.174 177.300 -0.171 0.000 1.180 163 P CA 0.294 63.356 63.100 -0.064 0.000 0.765 163 P CB 0.222 31.930 31.700 0.013 0.000 0.806 164 G N -0.012 108.656 108.800 -0.220 0.000 2.532 164 G HA2 0.282 4.242 3.960 -0.000 0.000 0.291 164 G HA3 0.282 4.242 3.960 -0.000 0.000 0.291 164 G C -0.589 174.118 174.900 -0.322 0.000 1.349 164 G CA -0.624 44.260 45.100 -0.359 0.000 1.038 164 G HN 0.796 nan 8.290 nan 0.000 0.518 165 H N -3.425 115.498 119.070 -0.244 0.000 2.903 165 H HA -0.156 4.399 4.556 -0.000 0.000 0.285 165 H C -0.575 174.550 175.328 -0.339 0.000 1.231 165 H CA 0.053 55.958 56.048 -0.239 0.000 1.135 165 H CB -1.660 28.149 29.762 0.079 0.000 1.328 165 H HN 0.253 nan 8.280 nan 0.000 0.388 166 V N 1.391 120.982 119.914 -0.537 0.000 2.487 166 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 166 V C -0.301 175.419 176.094 -0.623 0.000 1.028 166 V CA -0.631 61.451 62.300 -0.364 0.000 0.860 166 V CB 1.142 32.772 31.823 -0.321 0.000 0.991 166 V HN 0.188 nan 8.190 nan 0.000 0.427 167 Y N 3.099 123.380 120.300 -0.031 0.000 2.393 167 Y HA 0.712 5.262 4.550 -0.000 0.000 0.341 167 Y C 0.225 176.059 175.900 -0.110 0.000 0.988 167 Y CA -0.990 57.074 58.100 -0.059 0.000 1.078 167 Y CB 1.485 39.910 38.460 -0.058 0.000 1.203 167 Y HN 0.503 nan 8.280 nan 0.000 0.453 168 R N 2.016 122.521 120.500 0.009 0.000 2.265 168 R HA 0.756 5.096 4.340 -0.000 0.000 0.314 168 R C -0.964 175.265 176.300 -0.118 0.000 1.053 168 R CA -0.200 55.866 56.100 -0.056 0.000 0.931 168 R CB 0.289 30.573 30.300 -0.025 0.000 1.024 168 R HN 0.824 nan 8.270 nan 0.000 0.457 169 A N 4.498 127.162 122.820 -0.259 0.000 2.350 169 A HA 0.606 4.926 4.320 -0.000 0.000 0.318 169 A C -1.033 176.491 177.584 -0.101 0.000 1.132 169 A CA -0.879 50.962 52.037 -0.328 0.000 0.811 169 A CB 1.016 19.552 19.000 -0.773 0.000 1.313 169 A HN 0.658 nan 8.150 nan 0.000 0.454 170 L N 1.431 122.687 121.223 0.054 0.000 2.281 170 L HA 0.263 4.603 4.340 -0.000 0.000 0.285 170 L C -0.443 176.666 176.870 0.399 0.000 1.074 170 L CA -0.336 54.619 54.840 0.192 0.000 0.817 170 L CB 0.382 42.499 42.059 0.098 0.000 1.168 170 L HN 0.750 nan 8.230 nan 0.000 0.434 171 Y N 6.242 126.731 120.300 0.314 0.000 2.425 171 Y HA 0.137 4.687 4.550 -0.000 0.000 0.331 171 Y C -1.717 174.101 175.900 -0.137 0.000 1.157 171 Y CA -1.455 56.717 58.100 0.119 0.000 1.372 171 Y CB 0.756 39.247 38.460 0.051 0.000 1.253 171 Y HN 0.384 nan 8.280 nan 0.000 0.536 172 P HA 0.021 nan 4.420 nan 0.000 0.267 172 P C -0.925 176.303 177.300 -0.120 0.000 1.205 172 P CA 0.056 62.883 63.100 -0.456 0.000 0.765 172 P CB 0.747 31.847 31.700 -1.001 0.000 0.828 173 C N 6.044 125.290 119.300 -0.089 0.000 3.175 173 C HA 0.264 4.723 4.460 -0.000 0.000 0.352 173 C C -1.815 173.141 174.990 -0.057 0.000 0.938 173 C CA -1.208 57.762 59.018 -0.080 0.000 1.236 173 C CB -0.119 27.503 27.740 -0.196 0.000 1.623 173 C HN 0.355 nan 8.230 nan 0.000 0.597 174 P HA -0.144 nan 4.420 nan 0.000 0.217 174 P C 1.611 178.889 177.300 -0.036 0.000 1.148 174 P CA 1.024 64.111 63.100 -0.021 0.000 0.828 174 P CB 0.087 31.784 31.700 -0.005 0.000 0.783 175 L N -1.473 119.708 121.223 -0.071 0.000 2.450 175 L HA -0.153 4.187 4.340 -0.000 0.000 0.225 175 L C 0.901 177.515 176.870 -0.427 0.000 1.145 175 L CA 2.002 56.728 54.840 -0.190 0.000 0.801 175 L CB -0.804 41.149 42.059 -0.177 0.000 0.924 175 L HN 0.171 nan 8.230 nan 0.000 0.447 176 H N -1.558 117.495 119.070 -0.027 0.000 2.777 176 H HA 0.365 4.921 4.556 -0.000 0.000 0.244 176 H C 1.243 176.552 175.328 -0.033 0.000 1.185 176 H CA 0.347 56.373 56.048 -0.037 0.000 0.945 176 H CB 0.350 30.070 29.762 -0.070 0.000 1.994 176 H HN 0.198 nan 8.280 nan 0.000 0.638 177 G N 1.481 110.310 108.800 0.049 0.000 2.136 177 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.242 177 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.242 177 G C -0.035 174.879 174.900 0.023 0.000 0.989 177 G CA -0.090 45.029 45.100 0.032 0.000 0.682 177 G HN 0.234 nan 8.290 nan 0.000 0.522 178 I N 2.460 123.038 120.570 0.013 0.000 2.371 178 I HA 0.362 4.532 4.170 -0.000 0.000 0.282 178 I C 1.001 177.100 176.117 -0.030 0.000 1.031 178 I CA -0.646 60.653 61.300 -0.002 0.000 1.180 178 I CB 0.785 38.785 38.000 -0.001 0.000 1.336 178 I HN 0.368 nan 8.210 nan 0.000 0.467 179 S N 4.373 120.063 115.700 -0.018 0.000 2.601 179 S HA 0.289 4.758 4.470 -0.000 0.000 0.271 179 S C 1.008 175.581 174.600 -0.046 0.000 1.305 179 S CA -0.538 57.648 58.200 -0.023 0.000 1.022 179 S CB 1.574 64.778 63.200 0.007 0.000 0.940 179 S HN 0.575 nan 8.310 nan 0.000 0.525 180 E N 0.960 121.127 120.200 -0.054 0.000 2.171 180 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 180 E C 0.844 177.512 176.600 0.112 0.000 0.997 180 E CA 1.490 57.869 56.400 -0.035 0.000 0.810 180 E CB -0.202 29.552 29.700 0.091 0.000 0.738 180 E HN 0.667 nan 8.360 nan 0.000 0.467 181 D N 0.727 121.181 120.400 0.089 0.000 2.144 181 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 181 D C 1.495 177.854 176.300 0.100 0.000 0.978 181 D CA 0.834 54.898 54.000 0.107 0.000 0.833 181 D CB -0.181 40.666 40.800 0.078 0.000 0.961 181 D HN 0.103 nan 8.370 nan 0.000 0.470 182 D N 0.221 120.657 120.400 0.061 0.000 2.117 182 D HA -0.076 4.564 4.640 -0.000 0.000 0.198 182 D C 1.994 178.335 176.300 0.069 0.000 0.982 182 D CA 1.137 55.169 54.000 0.053 0.000 0.828 182 D CB -0.228 40.589 40.800 0.028 0.000 0.967 182 D HN 0.128 nan 8.370 nan 0.000 0.464 183 A N 1.255 124.113 122.820 0.063 0.000 1.877 183 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 183 A C 2.193 179.923 177.584 0.243 0.000 1.186 183 A CA 0.914 53.027 52.037 0.127 0.000 0.620 183 A CB -0.534 18.421 19.000 -0.076 0.000 0.822 183 A HN 0.110 nan 8.150 nan 0.000 0.443 184 I N 0.045 120.797 120.570 0.303 0.000 2.286 184 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 184 I C 2.926 179.107 176.117 0.108 0.000 1.115 184 I CA 1.391 62.821 61.300 0.216 0.000 1.392 184 I CB -1.609 36.526 38.000 0.226 0.000 1.065 184 I HN 0.372 nan 8.210 nan 0.000 0.418 185 A N 1.163 124.070 122.820 0.144 0.000 1.902 185 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 185 A C 2.550 180.170 177.584 0.060 0.000 1.181 185 A CA 2.403 54.526 52.037 0.143 0.000 0.623 185 A CB -0.930 18.135 19.000 0.108 0.000 0.818 185 A HN 0.556 nan 8.150 nan 0.000 0.443 186 S N 0.170 115.883 115.700 0.022 0.000 2.400 186 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 186 S C 1.834 176.344 174.600 -0.150 0.000 1.025 186 S CA 1.591 59.768 58.200 -0.037 0.000 0.993 186 S CB -0.813 62.373 63.200 -0.024 0.000 0.808 186 S HN 0.499 nan 8.310 nan 0.000 0.478 187 I N 1.180 121.613 120.570 -0.229 0.000 2.202 187 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 187 I C 2.851 178.532 176.117 -0.726 0.000 1.091 187 I CA 1.443 62.434 61.300 -0.515 0.000 1.368 187 I CB -0.571 37.113 38.000 -0.526 0.000 1.058 187 I HN 0.327 nan 8.210 nan 0.000 0.410 188 H N 0.592 119.487 119.070 -0.293 0.000 2.421 188 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 188 H C 2.304 177.582 175.328 -0.084 0.000 1.087 188 H CA 1.292 57.278 56.048 -0.103 0.000 1.330 188 H CB -0.277 29.520 29.762 0.059 0.000 1.388 188 H HN 0.275 nan 8.280 nan 0.000 0.526 189 R N 0.621 121.125 120.500 0.007 0.000 2.083 189 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 189 R C 2.406 178.677 176.300 -0.050 0.000 1.137 189 R CA 1.329 57.429 56.100 -0.001 0.000 0.951 189 R CB -0.240 30.053 30.300 -0.011 0.000 0.851 189 R HN 0.213 nan 8.270 nan 0.000 0.434 190 I N -0.056 120.414 120.570 -0.167 0.000 2.163 190 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 190 I C 1.976 178.020 176.117 -0.122 0.000 1.085 190 I CA 1.538 62.717 61.300 -0.202 0.000 1.347 190 I CB -0.352 37.447 38.000 -0.334 0.000 1.044 190 I HN 0.220 nan 8.210 nan 0.000 0.408 191 F N 0.815 120.690 119.950 -0.126 0.000 2.126 191 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 191 F C 2.648 178.391 175.800 -0.094 0.000 1.096 191 F CA 0.975 58.894 58.000 -0.136 0.000 1.255 191 F CB -0.209 38.730 39.000 -0.101 0.000 0.997 191 F HN -0.002 nan 8.300 nan 0.000 0.479 192 K N 0.646 121.134 120.400 0.146 0.000 2.044 192 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 192 K C 1.577 178.195 176.600 0.030 0.000 1.049 192 K CA 1.316 57.647 56.287 0.074 0.000 0.945 192 K CB -0.232 32.310 32.500 0.069 0.000 0.724 192 K HN 0.041 nan 8.250 nan 0.000 0.440 193 N N 0.072 118.782 118.700 0.016 0.000 2.305 193 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 193 N C 0.576 176.083 175.510 -0.004 0.000 1.019 193 N CA 1.249 54.303 53.050 0.007 0.000 0.869 193 N CB 0.259 38.753 38.487 0.013 0.000 1.000 193 N HN 0.273 nan 8.380 nan 0.000 0.431 194 D N -0.613 119.757 120.400 -0.049 0.000 2.457 194 D HA 0.229 4.869 4.640 -0.000 0.000 0.254 194 D C -0.262 175.901 176.300 -0.228 0.000 1.097 194 D CA 0.238 54.192 54.000 -0.076 0.000 0.870 194 D CB 1.515 42.324 40.800 0.014 0.000 1.253 194 D HN 0.045 nan 8.370 nan 0.000 0.500 195 A N 1.056 123.683 122.820 -0.322 0.000 2.497 195 A HA 0.629 4.948 4.320 -0.000 0.000 0.280 195 A C -0.487 177.027 177.584 -0.116 0.000 1.065 195 A CA -0.463 51.369 52.037 -0.342 0.000 0.781 195 A CB 1.222 19.731 19.000 -0.819 0.000 1.289 195 A HN 0.058 nan 8.150 nan 0.000 0.415 196 A N 3.862 126.623 122.820 -0.098 0.000 2.425 196 A HA 0.597 4.917 4.320 -0.000 0.000 0.242 196 A C -1.295 176.164 177.584 -0.210 0.000 1.077 196 A CA -0.887 51.075 52.037 -0.125 0.000 0.781 196 A CB -0.217 18.705 19.000 -0.130 0.000 1.020 196 A HN 0.529 nan 8.150 nan 0.000 0.494 197 P HA -0.242 nan 4.420 nan 0.000 0.216 197 P C 1.233 178.373 177.300 -0.268 0.000 1.154 197 P CA 1.789 64.467 63.100 -0.704 0.000 0.865 197 P CB 0.012 30.960 31.700 -1.253 0.000 0.789 198 E N -0.788 119.290 120.200 -0.203 0.000 2.396 198 E HA -0.197 4.153 4.350 -0.000 0.000 0.200 198 E C 0.557 177.112 176.600 -0.074 0.000 1.023 198 E CA 1.169 57.506 56.400 -0.106 0.000 0.857 198 E CB -0.782 28.866 29.700 -0.087 0.000 0.775 198 E HN 0.327 nan 8.360 nan 0.000 0.525 199 D N 0.319 120.671 120.400 -0.079 0.000 2.433 199 D HA 0.156 4.796 4.640 -0.000 0.000 0.211 199 D C -0.051 176.242 176.300 -0.010 0.000 1.114 199 D CA -0.187 53.782 54.000 -0.052 0.000 0.837 199 D CB 0.663 41.417 40.800 -0.076 0.000 0.984 199 D HN 0.116 nan 8.370 nan 0.000 0.505 200 I N 1.730 122.303 120.570 0.004 0.000 2.306 200 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 200 I C 1.362 177.517 176.117 0.063 0.000 1.036 200 I CA -0.410 60.932 61.300 0.069 0.000 1.221 200 I CB 0.932 39.020 38.000 0.147 0.000 1.385 200 I HN -0.198 nan 8.210 nan 0.000 0.472 201 A N 5.430 128.289 122.820 0.066 0.000 1.929 201 A HA 0.462 4.782 4.320 -0.000 0.000 0.216 201 A C 1.063 178.682 177.584 0.057 0.000 1.176 201 A CA 1.241 53.307 52.037 0.048 0.000 0.628 201 A CB 0.177 19.201 19.000 0.039 0.000 0.816 201 A HN 0.758 nan 8.150 nan 0.000 0.444 202 A N -1.652 121.217 122.820 0.082 0.000 2.610 202 A HA 0.671 4.990 4.320 -0.000 0.000 0.291 202 A C -1.319 176.327 177.584 0.102 0.000 1.086 202 A CA -0.456 51.630 52.037 0.082 0.000 0.677 202 A CB 0.635 19.671 19.000 0.061 0.000 1.278 202 A HN 0.229 nan 8.150 nan 0.000 0.414 203 I N 1.431 122.066 120.570 0.108 0.000 2.410 203 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 203 I C -0.897 175.319 176.117 0.164 0.000 1.009 203 I CA -0.865 60.519 61.300 0.140 0.000 1.111 203 I CB 1.911 40.008 38.000 0.162 0.000 1.262 203 I HN 0.363 nan 8.210 nan 0.000 0.443 204 V N 7.621 127.638 119.914 0.171 0.000 2.427 204 V HA 0.535 4.655 4.120 -0.000 0.000 0.286 204 V C -0.115 176.172 176.094 0.322 0.000 1.034 204 V CA -0.514 61.858 62.300 0.120 0.000 0.893 204 V CB 1.958 33.708 31.823 -0.122 0.000 0.982 204 V HN 0.559 nan 8.190 nan 0.000 0.452 205 I N 2.790 123.531 120.570 0.286 0.000 2.841 205 I HA 0.476 4.646 4.170 -0.000 0.000 0.298 205 I C -0.778 175.517 176.117 0.295 0.000 1.304 205 I CA -0.523 60.978 61.300 0.334 0.000 1.019 205 I CB 2.836 40.906 38.000 0.117 0.000 1.282 205 I HN 0.635 nan 8.210 nan 0.000 0.432 206 E N 7.466 127.867 120.200 0.334 0.000 2.130 206 E HA 0.262 4.612 4.350 -0.000 0.000 0.284 206 E C -1.965 174.779 176.600 0.241 0.000 1.018 206 E CA -1.579 54.969 56.400 0.246 0.000 0.817 206 E CB 1.466 31.261 29.700 0.158 0.000 1.078 206 E HN 0.377 nan 8.360 nan 0.000 0.396 207 P HA -0.145 nan 4.420 nan 0.000 0.217 207 P C -0.383 177.021 177.300 0.172 0.000 1.148 207 P CA 0.957 64.147 63.100 0.149 0.000 0.828 207 P CB 0.352 32.117 31.700 0.108 0.000 0.783 208 V N -0.389 119.590 119.914 0.108 0.000 2.567 208 V HA 0.151 4.271 4.120 -0.000 0.000 0.298 208 V C -0.311 175.752 176.094 -0.051 0.000 1.047 208 V CA -0.840 61.477 62.300 0.027 0.000 0.880 208 V CB 1.745 33.508 31.823 -0.100 0.000 1.009 208 V HN -0.118 nan 8.190 nan 0.000 0.429 209 Q N 2.147 121.891 119.800 -0.095 0.000 2.313 209 Q HA 0.355 4.694 4.340 -0.000 0.000 0.266 209 Q C 1.083 177.053 176.000 -0.049 0.000 0.989 209 Q CA 0.531 56.262 55.803 -0.120 0.000 0.890 209 Q CB 1.848 30.435 28.738 -0.251 0.000 1.200 209 Q HN 0.929 nan 8.270 nan 0.000 0.396 210 G N 0.655 109.455 108.800 -0.001 0.000 2.670 210 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.219 210 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.219 210 G C 1.220 176.215 174.900 0.158 0.000 1.342 210 G CA 0.489 45.676 45.100 0.146 0.000 0.902 210 G HN 0.594 nan 8.290 nan 0.000 0.553 211 S N 0.696 116.395 115.700 -0.002 0.000 2.423 211 S HA -0.066 4.404 4.470 -0.000 0.000 0.238 211 S C 2.331 176.904 174.600 -0.045 0.000 1.028 211 S CA 1.975 60.122 58.200 -0.088 0.000 1.000 211 S CB -0.791 62.274 63.200 -0.225 0.000 0.797 211 S HN 0.537 nan 8.310 nan 0.000 0.487 212 G N -0.410 108.388 108.800 -0.004 0.000 2.559 212 G HA2 0.299 4.259 3.960 -0.000 0.000 0.216 212 G HA3 0.299 4.259 3.960 -0.000 0.000 0.216 212 G C 0.965 175.889 174.900 0.039 0.000 1.126 212 G CA 0.465 45.572 45.100 0.011 0.000 0.778 212 G HN 1.381 nan 8.290 nan 0.000 0.543 213 G N -1.108 107.660 108.800 -0.054 0.000 2.181 213 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.152 213 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.152 213 G C 0.318 174.968 174.900 -0.416 0.000 1.026 213 G CA -0.231 44.702 45.100 -0.279 0.000 0.699 213 G HN 0.642 nan 8.290 nan 0.000 0.497 214 F N -1.372 118.362 119.950 -0.360 0.000 3.004 214 F HA -0.193 4.334 4.527 -0.000 0.000 0.264 214 F C 0.580 176.212 175.800 -0.280 0.000 0.979 214 F CA 0.341 58.178 58.000 -0.272 0.000 0.896 214 F CB -2.320 36.549 39.000 -0.218 0.000 0.813 214 F HN 0.529 nan 8.300 nan 0.000 0.804 215 Y N -0.491 119.846 120.300 0.063 0.000 2.326 215 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 215 Y C 0.587 176.524 175.900 0.061 0.000 1.023 215 Y CA -0.531 57.596 58.100 0.044 0.000 1.143 215 Y CB 1.115 39.575 38.460 -0.001 0.000 1.183 215 Y HN 0.275 nan 8.280 nan 0.000 0.485 216 A N 2.285 125.271 122.820 0.277 0.000 2.306 216 A HA 0.581 4.901 4.320 -0.000 0.000 0.330 216 A C -0.186 177.552 177.584 0.257 0.000 1.146 216 A CA -0.686 51.489 52.037 0.230 0.000 0.827 216 A CB 1.136 20.209 19.000 0.121 0.000 1.178 216 A HN 0.611 nan 8.150 nan 0.000 0.490 217 S N 0.634 116.463 115.700 0.214 0.000 2.586 217 S HA 0.508 4.978 4.470 -0.000 0.000 0.274 217 S C 0.552 175.215 174.600 0.105 0.000 1.281 217 S CA 0.092 58.349 58.200 0.095 0.000 1.035 217 S CB 0.359 63.610 63.200 0.085 0.000 0.962 217 S HN 1.602 nan 8.310 nan 0.000 0.512 218 S N 3.936 119.700 115.700 0.107 0.000 2.646 218 S HA 0.484 4.954 4.470 -0.000 0.000 0.276 218 S C -2.064 172.600 174.600 0.106 0.000 1.222 218 S CA -1.154 57.105 58.200 0.099 0.000 1.014 218 S CB 0.858 64.112 63.200 0.089 0.000 0.991 218 S HN 0.551 nan 8.310 nan 0.000 0.533 219 P HA -0.053 nan 4.420 nan 0.000 0.215 219 P C 1.616 178.943 177.300 0.045 0.000 1.153 219 P CA 1.968 65.098 63.100 0.049 0.000 0.853 219 P CB -0.218 31.505 31.700 0.038 0.000 0.788 220 A N -0.880 121.977 122.820 0.063 0.000 1.883 220 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 220 A C 2.154 179.780 177.584 0.071 0.000 1.186 220 A CA 1.723 53.797 52.037 0.062 0.000 0.624 220 A CB -1.891 17.154 19.000 0.075 0.000 0.822 220 A HN 0.171 nan 8.150 nan 0.000 0.444 221 F N -0.475 119.460 119.950 -0.024 0.000 2.134 221 F HA -0.142 4.384 4.527 -0.000 0.000 0.299 221 F C 2.116 177.887 175.800 -0.049 0.000 1.097 221 F CA 2.170 60.143 58.000 -0.045 0.000 1.264 221 F CB -0.274 38.669 39.000 -0.094 0.000 1.001 221 F HN 0.238 nan 8.300 nan 0.000 0.479 222 M N 0.563 120.064 119.600 -0.165 0.000 2.229 222 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 222 M C 2.092 178.275 176.300 -0.195 0.000 1.063 222 M CA 1.648 56.813 55.300 -0.226 0.000 1.114 222 M CB -0.603 31.964 32.600 -0.054 0.000 1.387 222 M HN 0.273 nan 8.290 nan 0.000 0.420 223 Q N -0.861 118.868 119.800 -0.118 0.000 2.079 223 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 223 Q C 2.140 178.077 176.000 -0.105 0.000 0.974 223 Q CA 1.608 57.364 55.803 -0.077 0.000 0.840 223 Q CB -0.144 28.576 28.738 -0.031 0.000 0.898 223 Q HN 0.516 nan 8.270 nan 0.000 0.430 224 R N 0.108 120.520 120.500 -0.147 0.000 2.096 224 R HA -0.136 4.203 4.340 -0.000 0.000 0.235 224 R C 2.248 178.436 176.300 -0.187 0.000 1.127 224 R CA 0.955 56.976 56.100 -0.132 0.000 0.968 224 R CB -0.382 29.852 30.300 -0.110 0.000 0.861 224 R HN 0.159 nan 8.270 nan 0.000 0.440 225 L N 1.147 122.150 121.223 -0.367 0.000 2.083 225 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 225 L C 2.361 179.153 176.870 -0.129 0.000 1.083 225 L CA 1.701 56.355 54.840 -0.310 0.000 0.752 225 L CB -0.376 41.389 42.059 -0.490 0.000 0.899 225 L HN -0.071 nan 8.230 nan 0.000 0.433 226 R N 0.087 120.518 120.500 -0.116 0.000 2.081 226 R HA -0.048 4.291 4.340 -0.000 0.000 0.235 226 R C 2.138 178.421 176.300 -0.029 0.000 1.131 226 R CA 1.718 57.788 56.100 -0.049 0.000 0.960 226 R CB -0.889 29.388 30.300 -0.038 0.000 0.856 226 R HN 0.443 nan 8.270 nan 0.000 0.436 227 A N 0.797 123.596 122.820 -0.036 0.000 1.877 227 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 227 A C 2.278 179.858 177.584 -0.007 0.000 1.186 227 A CA 1.508 53.532 52.037 -0.021 0.000 0.620 227 A CB -0.832 18.159 19.000 -0.015 0.000 0.822 227 A HN 0.433 nan 8.150 nan 0.000 0.443 228 L N -0.472 120.764 121.223 0.021 0.000 1.989 228 L HA -0.257 4.082 4.340 -0.000 0.000 0.211 228 L C 2.617 179.561 176.870 0.125 0.000 1.071 228 L CA 2.181 57.082 54.840 0.102 0.000 0.749 228 L CB -0.469 41.657 42.059 0.111 0.000 0.890 228 L HN 0.502 nan 8.230 nan 0.000 0.431 229 C N 0.105 119.459 119.300 0.090 0.000 2.413 229 C HA -0.185 4.275 4.460 -0.000 0.000 0.276 229 C C 2.365 177.377 174.990 0.038 0.000 1.236 229 C CA 0.867 59.942 59.018 0.095 0.000 1.735 229 C CB -1.084 26.693 27.740 0.060 0.000 2.031 229 C HN 0.621 nan 8.230 nan 0.000 0.474 230 D N 0.229 120.625 120.400 -0.006 0.000 2.116 230 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 230 D C 2.123 178.374 176.300 -0.083 0.000 0.998 230 D CA 1.288 55.263 54.000 -0.040 0.000 0.836 230 D CB -0.640 40.135 40.800 -0.042 0.000 0.951 230 D HN 0.625 nan 8.370 nan 0.000 0.449 231 E N -0.341 119.775 120.200 -0.139 0.000 2.204 231 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 231 E C 0.983 177.316 176.600 -0.446 0.000 0.990 231 E CA 0.875 57.096 56.400 -0.298 0.000 0.821 231 E CB 0.149 29.614 29.700 -0.390 0.000 0.750 231 E HN 0.429 nan 8.360 nan 0.000 0.477 232 H N -1.711 117.327 119.070 -0.053 0.000 2.755 232 H HA 0.202 4.758 4.556 -0.000 0.000 0.273 232 H C 0.940 176.221 175.328 -0.078 0.000 1.055 232 H CA 0.665 56.653 56.048 -0.101 0.000 1.191 232 H CB 1.317 30.970 29.762 -0.183 0.000 1.536 232 H HN 0.293 nan 8.280 nan 0.000 0.529 233 G N 1.892 110.703 108.800 0.019 0.000 2.221 233 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 233 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 233 G C 0.085 174.997 174.900 0.020 0.000 1.041 233 G CA 0.152 45.253 45.100 0.001 0.000 0.807 233 G HN 0.338 nan 8.290 nan 0.000 0.502 234 I N 1.042 121.643 120.570 0.052 0.000 2.353 234 I HA 0.339 4.509 4.170 -0.000 0.000 0.293 234 I C 0.905 177.050 176.117 0.046 0.000 0.992 234 I CA -1.057 60.282 61.300 0.065 0.000 1.268 234 I CB 1.147 39.221 38.000 0.123 0.000 1.387 234 I HN -0.026 nan 8.210 nan 0.000 0.478 235 M N 6.349 125.970 119.600 0.035 0.000 2.228 235 M HA 0.158 4.638 4.480 -0.000 0.000 0.351 235 M C -0.484 175.844 176.300 0.046 0.000 1.233 235 M CA -0.437 54.878 55.300 0.025 0.000 1.129 235 M CB 0.425 33.034 32.600 0.015 0.000 1.604 235 M HN 0.311 nan 8.290 nan 0.000 0.457 236 L N 5.789 127.037 121.223 0.041 0.000 2.257 236 L HA 0.502 4.842 4.340 -0.000 0.000 0.290 236 L C -0.859 176.043 176.870 0.054 0.000 1.044 236 L CA 0.151 55.025 54.840 0.056 0.000 0.810 236 L CB 0.267 42.353 42.059 0.045 0.000 1.193 236 L HN 0.560 nan 8.230 nan 0.000 0.425 237 I N 5.385 125.994 120.570 0.064 0.000 2.339 237 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 237 I C 0.078 176.238 176.117 0.072 0.000 0.994 237 I CA -0.657 60.674 61.300 0.052 0.000 1.191 237 I CB 1.671 39.690 38.000 0.031 0.000 1.343 237 I HN 0.750 nan 8.210 nan 0.000 0.458 238 A N 4.829 127.689 122.820 0.067 0.000 2.253 238 A HA 0.285 4.604 4.320 -0.000 0.000 0.316 238 A C -0.426 177.226 177.584 0.114 0.000 1.327 238 A CA -0.476 51.617 52.037 0.093 0.000 0.917 238 A CB 0.291 19.332 19.000 0.069 0.000 1.162 238 A HN 0.676 nan 8.150 nan 0.000 0.535 239 D N 2.658 123.154 120.400 0.160 0.000 2.393 239 D HA 0.120 4.760 4.640 -0.000 0.000 0.232 239 D C 0.293 176.709 176.300 0.194 0.000 1.192 239 D CA 0.205 54.317 54.000 0.186 0.000 0.882 239 D CB 0.563 41.545 40.800 0.303 0.000 1.038 239 D HN 0.574 nan 8.370 nan 0.000 0.499 240 E N 2.863 123.186 120.200 0.206 0.000 2.496 240 E HA 0.045 4.394 4.350 -0.000 0.000 0.200 240 E C 1.603 178.334 176.600 0.219 0.000 1.016 240 E CA -0.135 56.409 56.400 0.239 0.000 0.962 240 E CB 0.986 30.922 29.700 0.394 0.000 1.071 240 E HN 0.329 nan 8.360 nan 0.000 0.457 241 V N 1.094 121.117 119.914 0.181 0.000 2.324 241 V HA -0.322 3.798 4.120 -0.000 0.000 0.250 241 V C 2.400 178.556 176.094 0.104 0.000 1.060 241 V CA 2.344 64.732 62.300 0.147 0.000 1.042 241 V CB -0.197 31.702 31.823 0.128 0.000 0.650 241 V HN 0.336 nan 8.190 nan 0.000 0.450 242 Q N -0.493 119.354 119.800 0.078 0.000 2.304 242 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 242 Q C 2.304 178.288 176.000 -0.026 0.000 0.936 242 Q CA 1.102 56.920 55.803 0.025 0.000 0.878 242 Q CB 0.046 28.792 28.738 0.012 0.000 0.983 242 Q HN 0.711 nan 8.270 nan 0.000 0.516 243 S N -0.335 115.350 115.700 -0.025 0.000 2.453 243 S HA 0.071 4.540 4.470 -0.000 0.000 0.231 243 S C 1.181 175.748 174.600 -0.055 0.000 1.005 243 S CA 0.276 58.438 58.200 -0.064 0.000 0.949 243 S CB -0.409 62.773 63.200 -0.029 0.000 0.774 243 S HN 0.428 nan 8.310 nan 0.000 0.510 244 G N 0.468 109.259 108.800 -0.015 0.000 2.529 244 G HA2 0.428 4.387 3.960 -0.000 0.000 0.277 244 G HA3 0.428 4.387 3.960 -0.000 0.000 0.277 244 G C 0.660 175.369 174.900 -0.319 0.000 1.383 244 G CA -0.322 44.674 45.100 -0.173 0.000 1.050 244 G HN 1.383 nan 8.290 nan 0.000 0.526 245 A N -2.486 119.982 122.820 -0.586 0.000 2.704 245 A HA 0.228 4.548 4.320 -0.000 0.000 0.299 245 A C 2.136 179.441 177.584 -0.465 0.000 1.507 245 A CA 1.834 53.545 52.037 -0.544 0.000 0.776 245 A CB -1.537 17.317 19.000 -0.242 0.000 1.027 245 A HN 2.983 nan 8.150 nan 0.000 0.475 246 G N -1.541 106.961 108.800 -0.497 0.000 2.189 246 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 246 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 246 G C 0.824 175.706 174.900 -0.030 0.000 0.975 246 G CA 1.350 46.319 45.100 -0.218 0.000 0.644 246 G HN 1.572 nan 8.290 nan 0.000 0.537 247 R N 0.875 121.336 120.500 -0.065 0.000 2.159 247 R HA -0.041 4.298 4.340 -0.000 0.000 0.237 247 R C 2.745 179.012 176.300 -0.055 0.000 1.131 247 R CA 2.587 58.661 56.100 -0.044 0.000 0.982 247 R CB -0.519 29.734 30.300 -0.079 0.000 0.868 247 R HN 0.718 nan 8.270 nan 0.000 0.453 248 T N -4.777 109.738 114.554 -0.066 0.000 3.086 248 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 248 T C 1.216 175.901 174.700 -0.025 0.000 1.074 248 T CA 0.378 62.447 62.100 -0.052 0.000 0.988 248 T CB 0.777 69.614 68.868 -0.051 0.000 0.988 248 T HN 0.336 nan 8.240 nan 0.000 0.530 249 G N 1.122 109.913 108.800 -0.015 0.000 2.352 249 G HA2 -0.132 3.827 3.960 -0.000 0.000 0.204 249 G HA3 -0.132 3.827 3.960 -0.000 0.000 0.204 249 G C 0.301 175.200 174.900 -0.003 0.000 1.004 249 G CA 0.084 45.184 45.100 0.000 0.000 0.648 249 G HN 1.141 nan 8.290 nan 0.000 0.491 250 T N -1.193 113.345 114.554 -0.025 0.000 2.940 250 T HA 0.696 5.046 4.350 -0.000 0.000 0.288 250 T C 1.196 175.824 174.700 -0.119 0.000 1.045 250 T CA 0.005 62.081 62.100 -0.039 0.000 1.018 250 T CB 2.152 71.014 68.868 -0.009 0.000 1.151 250 T HN 0.716 nan 8.240 nan 0.000 0.529 251 L N -0.295 120.824 121.223 -0.172 0.000 2.012 251 L HA 0.306 4.646 4.340 -0.000 0.000 0.210 251 L C -0.167 176.335 176.870 -0.614 0.000 1.073 251 L CA 1.661 56.245 54.840 -0.427 0.000 0.748 251 L CB -0.666 41.161 42.059 -0.388 0.000 0.891 251 L HN 0.702 nan 8.230 nan 0.000 0.431 252 F N -2.553 117.332 119.950 -0.109 0.000 2.546 252 F HA 0.506 5.032 4.527 -0.000 0.000 0.320 252 F C 1.101 176.873 175.800 -0.046 0.000 1.076 252 F CA -0.310 57.645 58.000 -0.073 0.000 0.928 252 F CB 1.300 40.262 39.000 -0.064 0.000 1.189 252 F HN -0.159 nan 8.300 nan 0.000 0.465 253 A N 2.478 125.383 122.820 0.142 0.000 1.972 253 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 253 A C 2.142 179.777 177.584 0.085 0.000 1.169 253 A CA 1.327 53.410 52.037 0.078 0.000 0.635 253 A CB -0.456 18.577 19.000 0.055 0.000 0.810 253 A HN 0.746 nan 8.150 nan 0.000 0.446 254 M N -0.102 119.564 119.600 0.110 0.000 2.144 254 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 254 M C 1.787 178.115 176.300 0.047 0.000 1.067 254 M CA 1.606 56.946 55.300 0.066 0.000 1.095 254 M CB -1.550 31.075 32.600 0.043 0.000 1.365 254 M HN 0.559 nan 8.290 nan 0.000 0.406 255 E N -0.061 120.175 120.200 0.060 0.000 2.130 255 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 255 E C 1.744 178.359 176.600 0.025 0.000 0.998 255 E CA 1.220 57.641 56.400 0.035 0.000 0.806 255 E CB -0.236 29.491 29.700 0.044 0.000 0.738 255 E HN 0.653 nan 8.360 nan 0.000 0.459 256 Q N -0.700 119.119 119.800 0.031 0.000 2.444 256 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 256 Q C 1.253 177.270 176.000 0.028 0.000 0.948 256 Q CA 0.216 56.035 55.803 0.026 0.000 0.946 256 Q CB 0.355 29.108 28.738 0.025 0.000 1.027 256 Q HN 0.255 nan 8.270 nan 0.000 0.513 257 M N -1.608 118.009 119.600 0.029 0.000 2.382 257 M HA 0.184 4.664 4.480 -0.000 0.000 0.247 257 M C 0.999 177.309 176.300 0.017 0.000 1.104 257 M CA 0.530 55.846 55.300 0.027 0.000 1.030 257 M CB 0.170 32.787 32.600 0.028 0.000 1.424 257 M HN 0.285 nan 8.290 nan 0.000 0.486 258 G N 1.760 110.568 108.800 0.013 0.000 2.221 258 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.265 258 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.265 258 G C -0.101 174.804 174.900 0.007 0.000 1.041 258 G CA 0.405 45.510 45.100 0.009 0.000 0.807 258 G HN 0.409 nan 8.290 nan 0.000 0.502 259 V N -1.245 118.674 119.914 0.007 0.000 3.167 259 V HA 0.794 4.914 4.120 -0.000 0.000 0.293 259 V C -0.376 175.728 176.094 0.017 0.000 1.379 259 V CA -0.217 62.091 62.300 0.012 0.000 1.019 259 V CB 2.155 33.979 31.823 0.002 0.000 1.115 259 V HN 1.582 nan 8.190 nan 0.000 0.442 260 A N 6.131 128.977 122.820 0.043 0.000 2.330 260 A HA 0.991 5.311 4.320 -0.000 0.000 0.327 260 A C -2.656 174.987 177.584 0.099 0.000 1.155 260 A CA -1.564 50.506 52.037 0.055 0.000 0.803 260 A CB 1.428 20.462 19.000 0.056 0.000 1.208 260 A HN 0.577 nan 8.150 nan 0.000 0.477 261 P HA 0.232 nan 4.420 nan 0.000 0.277 261 P C -0.487 176.894 177.300 0.135 0.000 1.271 261 P CA -0.181 62.963 63.100 0.074 0.000 0.795 261 P CB 1.146 32.867 31.700 0.035 0.000 1.101 262 D N -0.793 119.658 120.400 0.085 0.000 2.301 262 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 262 D C 0.429 176.772 176.300 0.071 0.000 0.979 262 D CA 1.027 55.067 54.000 0.067 0.000 0.874 262 D CB 0.425 41.228 40.800 0.005 0.000 0.968 262 D HN 0.247 nan 8.370 nan 0.000 0.510 263 L N -0.226 121.026 121.223 0.050 0.000 2.472 263 L HA 0.334 4.674 4.340 -0.000 0.000 0.260 263 L C -0.783 176.098 176.870 0.019 0.000 0.963 263 L CA -0.382 54.478 54.840 0.033 0.000 0.829 263 L CB 2.838 44.909 42.059 0.020 0.000 1.348 263 L HN -0.351 nan 8.230 nan 0.000 0.408 264 T N 0.300 114.858 114.554 0.006 0.000 2.886 264 T HA 0.571 4.920 4.350 -0.000 0.000 0.292 264 T C -0.432 174.306 174.700 0.063 0.000 1.012 264 T CA -0.573 61.529 62.100 0.004 0.000 0.982 264 T CB 1.877 70.662 68.868 -0.138 0.000 1.018 264 T HN 0.666 nan 8.240 nan 0.000 0.451 265 T N 1.012 115.615 114.554 0.080 0.000 2.859 265 T HA 0.854 5.204 4.350 -0.000 0.000 0.281 265 T C -0.658 174.135 174.700 0.156 0.000 1.005 265 T CA -0.834 61.271 62.100 0.009 0.000 1.025 265 T CB 0.679 69.541 68.868 -0.009 0.000 0.977 265 T HN 0.527 nan 8.240 nan 0.000 0.458 266 F N -0.460 119.552 119.950 0.102 0.000 2.645 266 F HA 0.975 5.502 4.527 -0.000 0.000 0.310 266 F C -0.413 175.434 175.800 0.079 0.000 1.102 266 F CA -1.129 56.954 58.000 0.139 0.000 0.952 266 F CB 1.075 40.221 39.000 0.243 0.000 1.326 266 F HN 1.013 nan 8.300 nan 0.000 0.456 267 A N 0.979 123.945 122.820 0.244 0.000 4.989 267 A HA 0.628 4.948 4.320 -0.000 0.000 0.238 267 A C 0.116 177.783 177.584 0.138 0.000 0.962 267 A CA -0.197 51.925 52.037 0.140 0.000 0.608 267 A CB -0.331 18.697 19.000 0.046 0.000 1.893 267 A HN 0.942 nan 8.150 nan 0.000 0.923 268 K N -1.237 119.217 120.400 0.089 0.000 1.754 268 K HA -0.282 4.038 4.320 -0.000 0.000 0.133 268 K C 1.526 178.167 176.600 0.069 0.000 0.942 268 K CA 2.017 58.343 56.287 0.066 0.000 0.309 268 K CB -1.640 30.891 32.500 0.051 0.000 0.695 268 K HN 0.559 nan 8.250 nan 0.000 0.828 269 S N 0.540 116.271 115.700 0.052 0.000 2.465 269 S HA -0.120 4.350 4.470 -0.000 0.000 0.241 269 S C 1.683 176.320 174.600 0.061 0.000 1.000 269 S CA 1.149 59.383 58.200 0.056 0.000 0.964 269 S CB -0.248 62.981 63.200 0.048 0.000 0.763 269 S HN 0.354 nan 8.310 nan 0.000 0.512 270 I N 1.640 122.245 120.570 0.058 0.000 2.315 270 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 270 I C 1.756 177.913 176.117 0.068 0.000 1.125 270 I CA 1.346 62.669 61.300 0.039 0.000 1.392 270 I CB -0.280 37.822 38.000 0.171 0.000 1.065 270 I HN 0.233 nan 8.210 nan 0.000 0.424 271 A N -0.630 122.260 122.820 0.117 0.000 2.503 271 A HA 0.530 4.849 4.320 -0.000 0.000 0.263 271 A C 1.558 179.275 177.584 0.222 0.000 1.258 271 A CA 0.248 52.375 52.037 0.149 0.000 0.936 271 A CB -0.903 18.210 19.000 0.188 0.000 1.070 271 A HN 0.660 nan 8.150 nan 0.000 0.522 272 G N -0.715 108.183 108.800 0.163 0.000 2.422 272 G HA2 0.123 4.083 3.960 -0.000 0.000 0.301 272 G HA3 0.123 4.083 3.960 -0.000 0.000 0.301 272 G C 1.295 176.311 174.900 0.192 0.000 0.981 272 G CA 1.116 46.309 45.100 0.155 0.000 0.994 272 G HN 2.082 nan 8.290 nan 0.000 0.514 273 G N -2.871 106.006 108.800 0.129 0.000 2.227 273 G HA2 0.056 4.016 3.960 -0.000 0.000 0.168 273 G HA3 0.056 4.016 3.960 -0.000 0.000 0.168 273 G C 0.032 174.718 174.900 -0.357 0.000 1.006 273 G CA 0.027 45.075 45.100 -0.087 0.000 0.684 273 G HN 1.015 nan 8.290 nan 0.000 0.489 274 F N 0.420 120.383 119.950 0.022 0.000 2.577 274 F HA 0.640 5.167 4.527 -0.000 0.000 0.318 274 F C -2.293 173.518 175.800 0.018 0.000 1.065 274 F CA -2.877 55.134 58.000 0.019 0.000 0.929 274 F CB 1.668 40.680 39.000 0.021 0.000 1.237 274 F HN -0.220 nan 8.300 nan 0.000 0.468 275 P HA 0.292 nan 4.420 nan 0.000 0.268 275 P C -1.155 176.209 177.300 0.107 0.000 1.282 275 P CA 0.287 63.443 63.100 0.093 0.000 0.880 275 P CB 0.370 32.097 31.700 0.044 0.000 0.971 276 L N 2.999 124.281 121.223 0.097 0.000 2.505 276 L HA 0.824 5.163 4.340 -0.000 0.000 0.259 276 L C -1.511 175.389 176.870 0.050 0.000 0.952 276 L CA -0.594 54.293 54.840 0.079 0.000 0.840 276 L CB 2.038 44.160 42.059 0.105 0.000 1.358 276 L HN 0.380 nan 8.230 nan 0.000 0.409 277 A N 1.954 124.756 122.820 -0.029 0.000 2.602 277 A HA 1.035 5.354 4.320 -0.000 0.000 0.290 277 A C -0.735 176.599 177.584 -0.417 0.000 1.114 277 A CA -0.064 51.869 52.037 -0.174 0.000 0.683 277 A CB 1.600 20.524 19.000 -0.128 0.000 1.281 277 A HN 1.463 nan 8.150 nan 0.000 0.416 278 G N -1.526 106.700 108.800 -0.957 0.000 2.523 278 G HA2 0.629 4.589 3.960 -0.000 0.000 0.291 278 G HA3 0.629 4.589 3.960 -0.000 0.000 0.291 278 G C -1.973 172.300 174.900 -1.045 0.000 1.450 278 G CA -0.069 44.416 45.100 -1.026 0.000 0.790 278 G HN 1.417 nan 8.290 nan 0.000 0.496 279 V N 0.060 119.729 119.914 -0.408 0.000 2.588 279 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 279 V C -0.267 175.870 176.094 0.073 0.000 1.042 279 V CA -0.620 61.597 62.300 -0.138 0.000 0.877 279 V CB 1.891 33.663 31.823 -0.086 0.000 0.996 279 V HN 0.819 nan 8.190 nan 0.000 0.425 280 T N 3.316 117.959 114.554 0.148 0.000 2.840 280 T HA 0.797 5.147 4.350 -0.000 0.000 0.287 280 T C 0.094 174.827 174.700 0.054 0.000 0.991 280 T CA -0.276 61.898 62.100 0.123 0.000 0.964 280 T CB 1.535 70.472 68.868 0.115 0.000 0.954 280 T HN 1.159 nan 8.240 nan 0.000 0.438 281 G N 1.491 110.330 108.800 0.065 0.000 2.660 281 G HA2 0.553 4.512 3.960 -0.000 0.000 0.290 281 G HA3 0.553 4.512 3.960 -0.000 0.000 0.290 281 G C -1.087 173.896 174.900 0.139 0.000 1.432 281 G CA -1.066 44.090 45.100 0.093 0.000 0.807 281 G HN 0.706 nan 8.290 nan 0.000 0.485 282 R N 0.278 120.896 120.500 0.196 0.000 2.695 282 R HA 0.061 4.401 4.340 -0.000 0.000 0.304 282 R C 1.788 178.124 176.300 0.060 0.000 0.836 282 R CA 0.791 56.966 56.100 0.126 0.000 1.135 282 R CB 0.204 30.401 30.300 -0.173 0.000 0.882 282 R HN 0.755 nan 8.270 nan 0.000 0.413 283 A N 5.213 128.087 122.820 0.090 0.000 1.896 283 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 283 A C 1.839 179.433 177.584 0.016 0.000 1.206 283 A CA 2.036 54.105 52.037 0.053 0.000 0.647 283 A CB -0.500 18.537 19.000 0.061 0.000 0.828 283 A HN 0.941 nan 8.150 nan 0.000 0.455 284 E N 0.109 120.303 120.200 -0.010 0.000 2.204 284 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 284 E C 1.944 178.529 176.600 -0.025 0.000 0.989 284 E CA 1.498 57.885 56.400 -0.021 0.000 0.824 284 E CB -0.993 28.684 29.700 -0.038 0.000 0.756 284 E HN 0.371 nan 8.360 nan 0.000 0.477 285 V N 1.614 121.509 119.914 -0.032 0.000 2.323 285 V HA -0.219 3.900 4.120 -0.000 0.000 0.244 285 V C 2.639 178.727 176.094 -0.010 0.000 1.041 285 V CA 1.792 64.076 62.300 -0.028 0.000 1.025 285 V CB -0.459 31.343 31.823 -0.035 0.000 0.656 285 V HN 0.207 nan 8.190 nan 0.000 0.451 286 M N -0.306 119.296 119.600 0.003 0.000 2.149 286 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 286 M C 1.628 177.933 176.300 0.008 0.000 1.064 286 M CA 1.556 56.863 55.300 0.011 0.000 1.102 286 M CB -1.208 31.408 32.600 0.027 0.000 1.369 286 M HN 0.312 nan 8.290 nan 0.000 0.408 287 D N 0.060 120.464 120.400 0.006 0.000 2.349 287 D HA 0.163 4.803 4.640 -0.000 0.000 0.224 287 D C 1.766 178.065 176.300 -0.002 0.000 1.029 287 D CA 0.391 54.394 54.000 0.005 0.000 0.879 287 D CB 0.083 40.887 40.800 0.006 0.000 0.906 287 D HN 0.249 nan 8.370 nan 0.000 0.528 288 A N -0.008 122.807 122.820 -0.007 0.000 2.024 288 A HA -0.081 4.238 4.320 -0.000 0.000 0.220 288 A C 1.260 178.838 177.584 -0.010 0.000 1.164 288 A CA 0.560 52.590 52.037 -0.011 0.000 0.643 288 A CB -0.064 18.927 19.000 -0.016 0.000 0.806 288 A HN 0.085 nan 8.150 nan 0.000 0.451 289 V N 0.546 120.456 119.914 -0.008 0.000 2.530 289 V HA 0.451 4.570 4.120 -0.000 0.000 0.282 289 V C 0.915 177.007 176.094 -0.004 0.000 1.048 289 V CA -0.517 61.779 62.300 -0.008 0.000 0.997 289 V CB 0.632 32.451 31.823 -0.007 0.000 0.987 289 V HN 0.520 nan 8.190 nan 0.000 0.477 290 A N 8.288 131.104 122.820 -0.005 0.000 2.425 290 A HA 0.468 4.787 4.320 -0.000 0.000 0.242 290 A C -1.825 175.759 177.584 -0.001 0.000 1.077 290 A CA -0.977 51.057 52.037 -0.004 0.000 0.781 290 A CB -0.382 18.614 19.000 -0.006 0.000 1.020 290 A HN 0.733 nan 8.150 nan 0.000 0.494 291 P HA 0.177 nan 4.420 nan 0.000 0.266 291 P C 0.879 178.180 177.300 0.001 0.000 1.195 291 P CA 1.402 64.503 63.100 0.002 0.000 0.768 291 P CB 0.683 32.382 31.700 -0.002 0.000 0.838 292 G N 2.153 110.957 108.800 0.006 0.000 2.225 292 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 292 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 292 G C 1.173 176.077 174.900 0.006 0.000 0.988 292 G CA 0.396 45.499 45.100 0.005 0.000 0.625 292 G HN 0.769 nan 8.290 nan 0.000 0.527 293 G N -0.007 108.795 108.800 0.004 0.000 2.408 293 G HA2 0.328 4.288 3.960 -0.000 0.000 0.217 293 G HA3 0.328 4.288 3.960 -0.000 0.000 0.217 293 G C 0.825 175.727 174.900 0.003 0.000 1.150 293 G CA 0.957 46.057 45.100 0.000 0.000 0.776 293 G HN 0.644 nan 8.290 nan 0.000 0.542 294 L N -0.225 121.006 121.223 0.014 0.000 2.331 294 L HA 0.768 5.108 4.340 -0.000 0.000 0.275 294 L C 0.558 177.452 176.870 0.040 0.000 1.022 294 L CA -0.279 54.574 54.840 0.021 0.000 0.812 294 L CB 2.058 44.132 42.059 0.026 0.000 1.257 294 L HN 0.269 nan 8.230 nan 0.000 0.435 295 G N 0.226 109.052 108.800 0.044 0.000 2.325 295 G HA2 0.576 4.536 3.960 -0.000 0.000 0.295 295 G HA3 0.576 4.536 3.960 -0.000 0.000 0.295 295 G C -1.124 173.815 174.900 0.065 0.000 1.274 295 G CA 0.003 45.143 45.100 0.066 0.000 0.857 295 G HN 0.970 nan 8.290 nan 0.000 0.499 296 G N -2.151 106.694 108.800 0.075 0.000 2.282 296 G HA2 0.518 4.478 3.960 -0.000 0.000 0.274 296 G HA3 0.518 4.478 3.960 -0.000 0.000 0.274 296 G C 0.403 175.357 174.900 0.090 0.000 1.718 296 G CA 0.753 45.890 45.100 0.061 0.000 0.927 296 G HN 1.170 nan 8.290 nan 0.000 0.733 297 T N 1.137 115.692 114.554 0.003 0.000 2.580 297 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 297 T C 1.921 176.758 174.700 0.229 0.000 1.063 297 T CA 2.556 64.661 62.100 0.010 0.000 1.170 297 T CB -0.275 68.405 68.868 -0.312 0.000 0.863 297 T HN 0.515 nan 8.240 nan 0.000 0.418 298 Y N 1.489 121.913 120.300 0.206 0.000 2.516 298 Y HA 0.510 5.060 4.550 -0.000 0.000 0.291 298 Y C 1.640 177.685 175.900 0.243 0.000 1.131 298 Y CA -0.990 57.245 58.100 0.226 0.000 1.281 298 Y CB -1.238 37.292 38.460 0.117 0.000 1.013 298 Y HN 0.163 nan 8.280 nan 0.000 0.554 299 A N 0.961 123.982 122.820 0.335 0.000 2.610 299 A HA 0.220 4.540 4.320 -0.000 0.000 0.250 299 A C 1.691 179.452 177.584 0.295 0.000 0.978 299 A CA 1.065 53.253 52.037 0.251 0.000 0.827 299 A CB -0.964 18.168 19.000 0.220 0.000 0.867 299 A HN 1.075 nan 8.150 nan 0.000 0.495 300 G N 2.565 111.430 108.800 0.108 0.000 2.356 300 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.296 300 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.296 300 G C 0.283 175.371 174.900 0.314 0.000 1.022 300 G CA 0.442 45.543 45.100 0.002 0.000 0.961 300 G HN 1.455 nan 8.290 nan 0.000 0.510 301 N N 0.351 119.210 118.700 0.265 0.000 2.292 301 N HA 0.024 4.764 4.740 -0.000 0.000 0.258 301 N C -0.286 175.294 175.510 0.117 0.000 1.261 301 N CA -0.249 52.938 53.050 0.230 0.000 0.845 301 N CB 0.831 39.417 38.487 0.165 0.000 1.064 301 N HN 0.078 nan 8.380 nan 0.000 0.471 302 P HA -0.191 nan 4.420 nan 0.000 0.216 302 P C 1.415 178.674 177.300 -0.069 0.000 1.167 302 P CA 1.402 64.392 63.100 -0.182 0.000 0.914 302 P CB 0.166 31.639 31.700 -0.379 0.000 0.793 303 I N -0.602 119.930 120.570 -0.064 0.000 2.179 303 I HA -0.232 3.937 4.170 -0.000 0.000 0.242 303 I C 2.376 178.395 176.117 -0.163 0.000 1.088 303 I CA 1.817 63.052 61.300 -0.108 0.000 1.357 303 I CB -1.413 36.543 38.000 -0.074 0.000 1.051 303 I HN -0.125 nan 8.210 nan 0.000 0.409 304 A N -0.778 122.009 122.820 -0.054 0.000 1.972 304 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 304 A C 2.459 180.029 177.584 -0.024 0.000 1.169 304 A CA 1.859 53.886 52.037 -0.017 0.000 0.635 304 A CB -1.344 17.721 19.000 0.107 0.000 0.810 304 A HN 0.551 nan 8.150 nan 0.000 0.446 305 C N -0.909 118.395 119.300 0.006 0.000 2.436 305 C HA -0.084 4.376 4.460 -0.000 0.000 0.277 305 C C 2.896 177.881 174.990 -0.008 0.000 1.241 305 C CA 1.271 60.304 59.018 0.025 0.000 1.721 305 C CB -1.274 26.532 27.740 0.109 0.000 2.043 305 C HN 0.684 nan 8.230 nan 0.000 0.472 306 V N 0.804 120.696 119.914 -0.036 0.000 2.407 306 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 306 V C 2.441 178.478 176.094 -0.094 0.000 1.055 306 V CA 2.208 64.476 62.300 -0.053 0.000 1.049 306 V CB -1.534 30.250 31.823 -0.064 0.000 0.662 306 V HN 0.433 nan 8.190 nan 0.000 0.455 307 A N 0.846 123.562 122.820 -0.173 0.000 1.902 307 A HA 0.058 4.378 4.320 -0.000 0.000 0.217 307 A C 2.540 180.082 177.584 -0.069 0.000 1.181 307 A CA 2.491 54.410 52.037 -0.197 0.000 0.623 307 A CB -1.140 17.613 19.000 -0.412 0.000 0.818 307 A HN 0.977 nan 8.150 nan 0.000 0.443 308 A N -0.079 122.719 122.820 -0.037 0.000 1.865 308 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 308 A C 2.181 179.748 177.584 -0.027 0.000 1.191 308 A CA 1.600 53.631 52.037 -0.010 0.000 0.623 308 A CB -0.762 18.241 19.000 0.006 0.000 0.826 308 A HN 0.477 nan 8.150 nan 0.000 0.444 309 L N -1.024 120.183 121.223 -0.027 0.000 2.013 309 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 309 L C 2.715 179.571 176.870 -0.023 0.000 1.073 309 L CA 1.912 56.738 54.840 -0.023 0.000 0.753 309 L CB -0.503 41.550 42.059 -0.010 0.000 0.890 309 L HN 0.404 nan 8.230 nan 0.000 0.432 310 E N -0.173 120.009 120.200 -0.030 0.000 2.072 310 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 310 E C 2.146 178.722 176.600 -0.039 0.000 0.985 310 E CA 0.958 57.338 56.400 -0.034 0.000 0.801 310 E CB -0.156 29.519 29.700 -0.043 0.000 0.750 310 E HN 0.184 nan 8.360 nan 0.000 0.452 311 V N 0.568 120.471 119.914 -0.018 0.000 2.287 311 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 311 V C 2.393 178.572 176.094 0.141 0.000 1.053 311 V CA 1.750 64.076 62.300 0.043 0.000 1.027 311 V CB -0.468 31.404 31.823 0.081 0.000 0.646 311 V HN 0.303 nan 8.190 nan 0.000 0.447 312 L N -0.724 120.523 121.223 0.040 0.000 2.083 312 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 312 L C 2.603 179.505 176.870 0.053 0.000 1.083 312 L CA 1.676 56.521 54.840 0.008 0.000 0.752 312 L CB -0.563 41.454 42.059 -0.069 0.000 0.899 312 L HN 0.299 nan 8.230 nan 0.000 0.433 313 K N -0.449 119.964 120.400 0.022 0.000 2.002 313 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 313 K C 2.045 178.654 176.600 0.016 0.000 1.048 313 K CA 1.263 57.559 56.287 0.014 0.000 0.930 313 K CB -0.370 32.129 32.500 -0.002 0.000 0.714 313 K HN 0.072 nan 8.250 nan 0.000 0.438 314 V N 1.141 121.039 119.914 -0.027 0.000 2.392 314 V HA -0.247 3.872 4.120 -0.000 0.000 0.249 314 V C 1.999 178.045 176.094 -0.080 0.000 1.059 314 V CA 1.707 63.942 62.300 -0.109 0.000 1.051 314 V CB -0.559 31.052 31.823 -0.354 0.000 0.658 314 V HN 0.186 nan 8.190 nan 0.000 0.455 315 F N -0.051 119.834 119.950 -0.109 0.000 2.161 315 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 315 F C 2.540 178.303 175.800 -0.062 0.000 1.089 315 F CA 1.744 59.691 58.000 -0.088 0.000 1.282 315 F CB -0.052 38.888 39.000 -0.101 0.000 1.010 315 F HN 0.145 nan 8.300 nan 0.000 0.485 316 E N -0.098 120.174 120.200 0.120 0.000 2.042 316 E HA -0.126 4.224 4.350 -0.000 0.000 0.189 316 E C 2.207 178.821 176.600 0.023 0.000 0.974 316 E CA 0.868 57.305 56.400 0.060 0.000 0.806 316 E CB -0.523 29.202 29.700 0.042 0.000 0.769 316 E HN 0.497 nan 8.360 nan 0.000 0.451 317 Q N 0.401 120.209 119.800 0.013 0.000 2.135 317 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 317 Q C 1.346 177.344 176.000 -0.002 0.000 0.981 317 Q CA 1.233 57.040 55.803 0.007 0.000 0.856 317 Q CB -0.082 28.662 28.738 0.010 0.000 0.902 317 Q HN 0.287 nan 8.270 nan 0.000 0.425 318 E N -0.152 120.034 120.200 -0.024 0.000 2.481 318 E HA 0.052 4.402 4.350 -0.000 0.000 0.198 318 E C -0.440 176.126 176.600 -0.058 0.000 1.027 318 E CA -0.315 56.061 56.400 -0.040 0.000 0.900 318 E CB 0.329 29.999 29.700 -0.050 0.000 0.993 318 E HN 0.252 nan 8.360 nan 0.000 0.482 319 N N 0.470 119.147 118.700 -0.039 0.000 2.721 319 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 319 N C 0.500 175.978 175.510 -0.053 0.000 1.072 319 N CA 0.177 53.212 53.050 -0.024 0.000 0.710 319 N CB -1.014 37.464 38.487 -0.016 0.000 0.993 319 N HN 0.224 nan 8.380 nan 0.000 0.547 320 L N -0.595 120.548 121.223 -0.133 0.000 2.042 320 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 320 L C 2.187 179.040 176.870 -0.029 0.000 1.076 320 L CA 1.317 56.027 54.840 -0.218 0.000 0.749 320 L CB -0.404 41.201 42.059 -0.756 0.000 0.893 320 L HN 0.396 nan 8.230 nan 0.000 0.432 321 L N -0.382 120.913 121.223 0.121 0.000 2.021 321 L HA -0.289 4.050 4.340 -0.000 0.000 0.215 321 L C 2.764 179.659 176.870 0.041 0.000 1.074 321 L CA 1.476 56.387 54.840 0.118 0.000 0.760 321 L CB -0.510 41.613 42.059 0.107 0.000 0.889 321 L HN 0.333 nan 8.230 nan 0.000 0.433 322 Q N 0.606 120.419 119.800 0.021 0.000 2.079 322 Q HA -0.182 4.158 4.340 -0.000 0.000 0.200 322 Q C 2.069 178.065 176.000 -0.007 0.000 0.974 322 Q CA 1.694 57.500 55.803 0.005 0.000 0.840 322 Q CB -0.038 28.701 28.738 0.001 0.000 0.898 322 Q HN 0.316 nan 8.270 nan 0.000 0.430 323 K N -0.258 120.129 120.400 -0.022 0.000 2.097 323 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 323 K C 2.043 178.623 176.600 -0.033 0.000 1.049 323 K CA 0.981 57.247 56.287 -0.035 0.000 0.933 323 K CB -0.271 32.194 32.500 -0.059 0.000 0.717 323 K HN 0.285 nan 8.250 nan 0.000 0.442 324 A N 2.235 125.040 122.820 -0.025 0.000 1.908 324 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 324 A C 1.837 179.412 177.584 -0.014 0.000 1.181 324 A CA 1.713 53.739 52.037 -0.018 0.000 0.627 324 A CB -0.441 18.567 19.000 0.014 0.000 0.818 324 A HN 0.257 nan 8.150 nan 0.000 0.445 325 N N 0.357 119.054 118.700 -0.006 0.000 2.135 325 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 325 N C 1.185 176.691 175.510 -0.007 0.000 1.027 325 N CA 1.501 54.548 53.050 -0.004 0.000 0.849 325 N CB -0.506 37.981 38.487 0.001 0.000 1.002 325 N HN 0.447 nan 8.380 nan 0.000 0.425 326 D N 1.422 121.816 120.400 -0.010 0.000 2.103 326 D HA -0.157 4.482 4.640 -0.000 0.000 0.190 326 D C 2.133 178.425 176.300 -0.013 0.000 0.997 326 D CA 0.619 54.613 54.000 -0.010 0.000 0.833 326 D CB -0.571 40.221 40.800 -0.012 0.000 0.961 326 D HN 0.123 nan 8.370 nan 0.000 0.447 327 L N 1.113 122.322 121.223 -0.024 0.000 2.013 327 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 327 L C 2.199 179.054 176.870 -0.026 0.000 1.073 327 L CA 2.504 57.324 54.840 -0.034 0.000 0.753 327 L CB -1.011 41.013 42.059 -0.060 0.000 0.890 327 L HN 0.074 nan 8.230 nan 0.000 0.432 328 G N -1.564 107.225 108.800 -0.019 0.000 2.418 328 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.217 328 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.217 328 G C 1.508 176.408 174.900 0.001 0.000 1.158 328 G CA 0.827 45.923 45.100 -0.007 0.000 0.771 328 G HN 0.485 nan 8.290 nan 0.000 0.545 329 Q N 0.661 120.461 119.800 -0.000 0.000 2.124 329 Q HA 0.001 4.341 4.340 -0.000 0.000 0.202 329 Q C 2.491 178.494 176.000 0.004 0.000 0.977 329 Q CA 1.486 57.291 55.803 0.003 0.000 0.850 329 Q CB -0.181 28.559 28.738 0.003 0.000 0.901 329 Q HN 0.495 nan 8.270 nan 0.000 0.429 330 K N -0.325 120.077 120.400 0.003 0.000 2.001 330 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 330 K C 2.170 178.779 176.600 0.016 0.000 1.048 330 K CA 1.377 57.669 56.287 0.009 0.000 0.932 330 K CB -0.318 32.187 32.500 0.008 0.000 0.715 330 K HN 0.225 nan 8.250 nan 0.000 0.437 331 L N 1.322 122.555 121.223 0.016 0.000 2.042 331 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 331 L C 2.668 179.550 176.870 0.020 0.000 1.076 331 L CA 1.320 56.179 54.840 0.031 0.000 0.749 331 L CB -0.335 41.740 42.059 0.026 0.000 0.893 331 L HN 0.201 nan 8.230 nan 0.000 0.432 332 K N -0.213 120.194 120.400 0.011 0.000 2.097 332 K HA -0.178 4.142 4.320 -0.000 0.000 0.205 332 K C 1.677 178.277 176.600 -0.001 0.000 1.050 332 K CA 1.454 57.743 56.287 0.005 0.000 0.938 332 K CB 0.082 32.587 32.500 0.008 0.000 0.718 332 K HN 0.268 nan 8.250 nan 0.000 0.442 333 D N -0.492 119.909 120.400 0.003 0.000 2.123 333 D HA -0.080 4.560 4.640 -0.000 0.000 0.200 333 D C 1.818 178.117 176.300 -0.003 0.000 0.976 333 D CA 1.266 55.266 54.000 0.000 0.000 0.831 333 D CB -0.327 40.475 40.800 0.003 0.000 0.974 333 D HN 0.399 nan 8.370 nan 0.000 0.469 334 G N 1.196 109.999 108.800 0.004 0.000 2.446 334 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 334 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 334 G C 1.815 176.707 174.900 -0.013 0.000 1.168 334 G CA 0.357 45.460 45.100 0.005 0.000 0.771 334 G HN 0.241 nan 8.290 nan 0.000 0.551 335 L N -0.062 121.150 121.223 -0.018 0.000 2.131 335 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 335 L C 2.794 179.622 176.870 -0.071 0.000 1.092 335 L CA 0.374 55.181 54.840 -0.055 0.000 0.759 335 L CB -0.288 41.743 42.059 -0.047 0.000 0.903 335 L HN 0.181 nan 8.230 nan 0.000 0.435 336 L N -0.662 120.536 121.223 -0.043 0.000 2.291 336 L HA -0.102 4.237 4.340 -0.000 0.000 0.214 336 L C 2.763 179.611 176.870 -0.036 0.000 1.120 336 L CA 0.677 55.494 54.840 -0.038 0.000 0.799 336 L CB -0.556 41.491 42.059 -0.020 0.000 0.925 336 L HN 0.227 nan 8.230 nan 0.000 0.446 337 A N 0.380 123.181 122.820 -0.032 0.000 1.929 337 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 337 A C 2.159 179.722 177.584 -0.034 0.000 1.176 337 A CA 1.103 53.124 52.037 -0.026 0.000 0.628 337 A CB -0.409 18.581 19.000 -0.016 0.000 0.816 337 A HN 0.338 nan 8.150 nan 0.000 0.444 338 I N -0.215 120.325 120.570 -0.050 0.000 2.286 338 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 338 I C 2.802 178.885 176.117 -0.056 0.000 1.104 338 I CA 0.951 62.221 61.300 -0.051 0.000 1.397 338 I CB -0.323 37.578 38.000 -0.164 0.000 1.072 338 I HN 0.317 nan 8.210 nan 0.000 0.417 339 A N 0.374 123.139 122.820 -0.093 0.000 2.125 339 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 339 A C 1.992 179.552 177.584 -0.039 0.000 1.156 339 A CA 1.284 53.279 52.037 -0.071 0.000 0.671 339 A CB -0.565 18.395 19.000 -0.068 0.000 0.794 339 A HN 0.471 nan 8.150 nan 0.000 0.459 340 E N -0.771 119.400 120.200 -0.048 0.000 2.502 340 E HA 0.016 4.366 4.350 -0.000 0.000 0.194 340 E C 0.485 177.033 176.600 -0.087 0.000 1.062 340 E CA 0.401 56.772 56.400 -0.049 0.000 0.867 340 E CB 0.109 29.785 29.700 -0.039 0.000 0.888 340 E HN 0.556 nan 8.360 nan 0.000 0.510 341 K N 0.048 120.357 120.400 -0.152 0.000 2.589 341 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 341 K C -0.539 175.690 176.600 -0.617 0.000 1.114 341 K CA -0.081 56.011 56.287 -0.324 0.000 1.070 341 K CB 1.009 33.297 32.500 -0.353 0.000 0.860 341 K HN 0.002 nan 8.250 nan 0.000 0.536 342 H N -0.336 118.715 119.070 -0.031 0.000 2.809 342 H HA 0.128 4.684 4.556 -0.000 0.000 0.268 342 H C -2.564 172.763 175.328 -0.002 0.000 1.403 342 H CA -1.592 54.453 56.048 -0.005 0.000 1.564 342 H CB 1.436 31.159 29.762 -0.064 0.000 1.834 342 H HN -0.146 nan 8.280 nan 0.000 0.613 343 P HA -0.153 nan 4.420 nan 0.000 0.220 343 P C 1.197 178.579 177.300 0.136 0.000 1.144 343 P CA 1.141 64.302 63.100 0.102 0.000 0.800 343 P CB 0.561 32.315 31.700 0.090 0.000 0.772 344 E N -0.595 119.707 120.200 0.170 0.000 2.267 344 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 344 E C 0.633 177.300 176.600 0.112 0.000 0.998 344 E CA 0.635 57.144 56.400 0.180 0.000 0.830 344 E CB -0.778 29.057 29.700 0.224 0.000 0.751 344 E HN 0.353 nan 8.360 nan 0.000 0.491 345 I N 0.889 121.490 120.570 0.051 0.000 2.260 345 I HA 0.104 4.274 4.170 -0.000 0.000 0.297 345 I C 1.339 177.412 176.117 -0.074 0.000 1.143 345 I CA -0.234 61.026 61.300 -0.067 0.000 1.271 345 I CB 0.982 38.887 38.000 -0.158 0.000 1.461 345 I HN 0.032 nan 8.210 nan 0.000 0.530 346 G N 3.757 112.448 108.800 -0.182 0.000 2.813 346 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.209 346 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.209 346 G C 0.051 174.870 174.900 -0.135 0.000 1.150 346 G CA 0.314 45.370 45.100 -0.073 0.000 0.785 346 G HN 0.583 nan 8.290 nan 0.000 0.535 347 D N -1.144 119.128 120.400 -0.214 0.000 2.812 347 D HA 0.290 4.930 4.640 -0.000 0.000 0.210 347 D C -1.333 174.899 176.300 -0.114 0.000 1.260 347 D CA -0.403 53.516 54.000 -0.135 0.000 0.817 347 D CB 1.741 42.449 40.800 -0.155 0.000 1.694 347 D HN -0.126 nan 8.370 nan 0.000 0.530 348 V N 4.492 124.371 119.914 -0.058 0.000 2.376 348 V HA 0.667 4.787 4.120 -0.000 0.000 0.287 348 V C 0.109 176.196 176.094 -0.012 0.000 1.015 348 V CA -0.580 61.693 62.300 -0.045 0.000 0.834 348 V CB 1.129 32.930 31.823 -0.037 0.000 1.001 348 V HN 0.598 nan 8.190 nan 0.000 0.428 349 R N 3.016 123.515 120.500 -0.003 0.000 2.869 349 R HA 1.000 5.339 4.340 -0.000 0.000 0.263 349 R C -0.253 176.080 176.300 0.055 0.000 1.066 349 R CA -0.821 55.297 56.100 0.030 0.000 0.960 349 R CB 2.466 32.793 30.300 0.045 0.000 1.221 349 R HN 0.994 nan 8.270 nan 0.000 0.474 350 G N 0.485 109.322 108.800 0.061 0.000 2.301 350 G HA2 0.197 4.157 3.960 -0.000 0.000 0.290 350 G HA3 0.197 4.157 3.960 -0.000 0.000 0.290 350 G C -1.766 173.151 174.900 0.029 0.000 1.669 350 G CA -1.018 44.121 45.100 0.065 0.000 0.945 350 G HN 0.393 nan 8.290 nan 0.000 0.710 351 L N 2.165 123.386 121.223 -0.003 0.000 2.282 351 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 351 L C 1.545 178.402 176.870 -0.021 0.000 1.033 351 L CA 0.856 55.689 54.840 -0.011 0.000 0.807 351 L CB 1.206 43.253 42.059 -0.021 0.000 1.209 351 L HN 1.784 nan 8.230 nan 0.000 0.423 352 G N 3.445 112.240 108.800 -0.009 0.000 2.629 352 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.313 352 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.313 352 G C 0.560 175.454 174.900 -0.009 0.000 1.217 352 G CA 0.473 45.566 45.100 -0.011 0.000 0.994 352 G HN 0.917 nan 8.290 nan 0.000 0.549 353 A N -0.716 122.094 122.820 -0.016 0.000 2.500 353 A HA 0.707 5.026 4.320 -0.000 0.000 0.267 353 A C 1.078 178.672 177.584 0.017 0.000 1.290 353 A CA 1.000 53.030 52.037 -0.012 0.000 0.928 353 A CB 0.037 19.018 19.000 -0.032 0.000 1.066 353 A HN 0.757 nan 8.150 nan 0.000 0.516 354 M N 2.132 121.730 119.600 -0.004 0.000 3.117 354 M HA 0.329 4.809 4.480 -0.000 0.000 0.292 354 M C -1.329 175.088 176.300 0.195 0.000 1.357 354 M CA -0.027 55.262 55.300 -0.018 0.000 1.463 354 M CB -0.264 32.119 32.600 -0.362 0.000 1.105 354 M HN 0.091 nan 8.290 nan 0.000 0.553 355 I N 2.221 122.978 120.570 0.311 0.000 2.498 355 I HA 0.800 4.970 4.170 -0.000 0.000 0.301 355 I C 0.021 176.234 176.117 0.160 0.000 0.984 355 I CA -0.574 60.855 61.300 0.214 0.000 1.204 355 I CB 1.490 39.539 38.000 0.083 0.000 1.362 355 I HN 0.607 nan 8.210 nan 0.000 0.471 356 A N 6.275 129.122 122.820 0.044 0.000 2.608 356 A HA 0.826 5.145 4.320 -0.000 0.000 0.292 356 A C -1.172 176.342 177.584 -0.117 0.000 1.066 356 A CA -0.548 51.402 52.037 -0.145 0.000 0.676 356 A CB 1.994 20.796 19.000 -0.330 0.000 1.277 356 A HN 0.668 nan 8.150 nan 0.000 0.413 357 I N -1.878 118.602 120.570 -0.149 0.000 2.647 357 I HA 0.813 4.983 4.170 -0.000 0.000 0.295 357 I C -0.641 175.361 176.117 -0.191 0.000 1.078 357 I CA -0.521 60.692 61.300 -0.146 0.000 1.048 357 I CB 2.212 40.147 38.000 -0.109 0.000 1.239 357 I HN 0.721 nan 8.210 nan 0.000 0.421 358 E N 5.798 125.830 120.200 -0.280 0.000 2.133 358 E HA 0.514 4.864 4.350 -0.000 0.000 0.274 358 E C -1.465 174.782 176.600 -0.589 0.000 0.930 358 E CA -0.786 55.369 56.400 -0.408 0.000 0.770 358 E CB 1.653 31.064 29.700 -0.482 0.000 1.104 358 E HN 0.652 nan 8.360 nan 0.000 0.403 359 L N 5.940 126.971 121.223 -0.320 0.000 2.260 359 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 359 L C -0.494 176.368 176.870 -0.013 0.000 1.057 359 L CA -0.294 54.453 54.840 -0.155 0.000 0.811 359 L CB 0.273 42.349 42.059 0.027 0.000 1.184 359 L HN 0.505 nan 8.230 nan 0.000 0.429 360 F N 1.051 121.062 119.950 0.102 0.000 2.522 360 F HA 0.345 4.872 4.527 -0.000 0.000 0.324 360 F C 0.601 176.459 175.800 0.097 0.000 1.077 360 F CA -1.164 56.898 58.000 0.104 0.000 0.944 360 F CB 1.878 40.961 39.000 0.137 0.000 1.175 360 F HN 0.442 nan 8.300 nan 0.000 0.468 361 E N 1.489 121.858 120.200 0.281 0.000 2.257 361 E HA 0.060 4.410 4.350 -0.000 0.000 0.278 361 E C -1.093 175.599 176.600 0.152 0.000 1.049 361 E CA -0.017 56.485 56.400 0.170 0.000 0.876 361 E CB 0.305 30.071 29.700 0.111 0.000 1.035 361 E HN 0.541 nan 8.360 nan 0.000 0.419 362 D N 3.178 123.660 120.400 0.138 0.000 2.735 362 D HA -0.233 4.407 4.640 -0.000 0.000 0.235 362 D C 0.972 177.348 176.300 0.128 0.000 1.175 362 D CA 1.138 55.206 54.000 0.112 0.000 0.683 362 D CB -1.250 39.594 40.800 0.074 0.000 1.008 362 D HN 0.905 nan 8.370 nan 0.000 0.416 363 G N 0.682 109.596 108.800 0.190 0.000 3.246 363 G HA2 -0.466 3.493 3.960 -0.000 0.000 0.227 363 G HA3 -0.466 3.493 3.960 -0.000 0.000 0.227 363 G C 0.297 175.373 174.900 0.293 0.000 1.291 363 G CA 0.410 45.649 45.100 0.231 0.000 0.900 363 G HN 0.770 nan 8.290 nan 0.000 0.538 364 D N 1.434 121.911 120.400 0.128 0.000 2.982 364 D HA 0.017 4.657 4.640 -0.000 0.000 0.222 364 D C 1.215 177.457 176.300 -0.096 0.000 1.124 364 D CA 0.715 54.722 54.000 0.013 0.000 0.810 364 D CB -0.341 40.447 40.800 -0.020 0.000 1.152 364 D HN 0.653 nan 8.370 nan 0.000 0.538 365 H N 3.238 122.080 119.070 -0.379 0.000 2.562 365 H HA 0.041 4.597 4.556 -0.000 0.000 0.274 365 H C 0.388 175.249 175.328 -0.778 0.000 1.038 365 H CA -0.245 55.233 56.048 -0.950 0.000 1.161 365 H CB 0.343 29.867 29.762 -0.397 0.000 1.318 365 H HN 0.352 nan 8.280 nan 0.000 0.617 366 N N 0.521 118.997 118.700 -0.374 0.000 2.159 366 N HA 0.042 4.782 4.740 -0.000 0.000 0.217 366 N C -0.329 175.058 175.510 -0.205 0.000 1.223 366 N CA 0.139 53.043 53.050 -0.243 0.000 0.896 366 N CB 0.973 39.379 38.487 -0.135 0.000 1.064 366 N HN 0.244 nan 8.380 nan 0.000 0.518 367 K N 1.605 121.889 120.400 -0.193 0.000 2.606 367 K HA 0.346 4.666 4.320 -0.000 0.000 0.196 367 K C -2.792 173.848 176.600 0.066 0.000 1.048 367 K CA -1.480 54.776 56.287 -0.050 0.000 1.017 367 K CB 1.596 34.099 32.500 0.005 0.000 1.413 367 K HN -0.147 nan 8.250 nan 0.000 0.568 368 P HA -0.109 nan 4.420 nan 0.000 0.262 368 P C -0.603 176.822 177.300 0.209 0.000 1.199 368 P CA 0.198 63.447 63.100 0.248 0.000 0.763 368 P CB 0.420 32.223 31.700 0.171 0.000 0.790 369 D N 3.587 124.127 120.400 0.233 0.000 2.564 369 D HA 0.200 4.840 4.640 -0.000 0.000 0.226 369 D C 1.072 177.441 176.300 0.115 0.000 1.149 369 D CA -0.258 53.830 54.000 0.147 0.000 0.994 369 D CB 0.139 41.019 40.800 0.134 0.000 1.029 369 D HN 0.225 nan 8.370 nan 0.000 0.517 370 A N 3.200 126.094 122.820 0.122 0.000 2.119 370 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 370 A C 2.005 179.613 177.584 0.041 0.000 1.153 370 A CA 0.851 52.954 52.037 0.110 0.000 0.692 370 A CB 0.081 19.168 19.000 0.145 0.000 0.799 370 A HN 0.355 nan 8.150 nan 0.000 0.458 371 K N -1.073 119.343 120.400 0.026 0.000 2.128 371 K HA 0.063 4.382 4.320 -0.000 0.000 0.202 371 K C 1.821 178.404 176.600 -0.028 0.000 1.050 371 K CA 0.845 57.128 56.287 -0.007 0.000 0.966 371 K CB -0.209 32.289 32.500 -0.005 0.000 0.759 371 K HN 0.388 nan 8.250 nan 0.000 0.454 372 L N 1.575 122.785 121.223 -0.021 0.000 2.056 372 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 372 L C 1.926 178.729 176.870 -0.112 0.000 1.078 372 L CA 1.925 56.724 54.840 -0.069 0.000 0.749 372 L CB -0.812 41.224 42.059 -0.038 0.000 0.901 372 L HN 0.069 nan 8.230 nan 0.000 0.433 373 T N 0.344 114.864 114.554 -0.056 0.000 2.580 373 T HA -0.272 4.078 4.350 -0.000 0.000 0.265 373 T C 1.892 176.542 174.700 -0.083 0.000 1.063 373 T CA 1.988 64.053 62.100 -0.059 0.000 1.170 373 T CB -0.768 68.098 68.868 -0.002 0.000 0.863 373 T HN 0.554 nan 8.240 nan 0.000 0.418 374 A N 0.909 123.693 122.820 -0.060 0.000 1.978 374 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 374 A C 2.188 179.719 177.584 -0.088 0.000 1.170 374 A CA 2.093 54.088 52.037 -0.070 0.000 0.636 374 A CB -0.635 18.328 19.000 -0.061 0.000 0.810 374 A HN 0.679 nan 8.150 nan 0.000 0.448 375 E N -0.379 119.757 120.200 -0.105 0.000 2.072 375 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 375 E C 1.800 178.301 176.600 -0.165 0.000 0.985 375 E CA 1.035 57.362 56.400 -0.121 0.000 0.801 375 E CB -0.113 29.510 29.700 -0.129 0.000 0.750 375 E HN 0.493 nan 8.360 nan 0.000 0.452 376 I N 0.988 121.415 120.570 -0.238 0.000 2.208 376 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 376 I C 2.483 178.502 176.117 -0.162 0.000 1.097 376 I CA 0.815 61.928 61.300 -0.312 0.000 1.363 376 I CB -1.075 36.651 38.000 -0.456 0.000 1.051 376 I HN 0.110 nan 8.210 nan 0.000 0.413 377 V N 1.327 121.179 119.914 -0.103 0.000 2.237 377 V HA -0.296 3.823 4.120 -0.000 0.000 0.245 377 V C 2.843 178.937 176.094 -0.001 0.000 1.046 377 V CA 2.045 64.326 62.300 -0.030 0.000 1.007 377 V CB -1.117 30.684 31.823 -0.037 0.000 0.638 377 V HN 0.472 nan 8.190 nan 0.000 0.445 378 A N -0.195 122.607 122.820 -0.029 0.000 1.892 378 A HA -0.304 4.015 4.320 -0.000 0.000 0.218 378 A C 2.334 179.908 177.584 -0.015 0.000 1.188 378 A CA 2.373 54.403 52.037 -0.011 0.000 0.631 378 A CB -0.602 18.377 19.000 -0.035 0.000 0.822 378 A HN 0.545 nan 8.150 nan 0.000 0.447 379 R N -0.824 119.643 120.500 -0.056 0.000 2.081 379 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 379 R C 2.526 178.797 176.300 -0.049 0.000 1.131 379 R CA 1.152 57.215 56.100 -0.061 0.000 0.960 379 R CB -0.498 29.740 30.300 -0.102 0.000 0.856 379 R HN 0.529 nan 8.270 nan 0.000 0.436 380 A N 1.361 124.147 122.820 -0.056 0.000 1.908 380 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 380 A C 2.147 179.712 177.584 -0.031 0.000 1.181 380 A CA 1.265 53.268 52.037 -0.056 0.000 0.627 380 A CB -0.500 18.463 19.000 -0.063 0.000 0.818 380 A HN 0.143 nan 8.150 nan 0.000 0.445 381 R N -0.066 120.441 120.500 0.011 0.000 2.075 381 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 381 R C 0.835 177.183 176.300 0.081 0.000 1.126 381 R CA 1.769 57.894 56.100 0.042 0.000 0.963 381 R CB -0.596 29.751 30.300 0.078 0.000 0.858 381 R HN 0.426 nan 8.270 nan 0.000 0.435 382 D N 0.598 121.023 120.400 0.042 0.000 2.384 382 D HA -0.090 4.550 4.640 -0.000 0.000 0.222 382 D C 0.876 177.166 176.300 -0.016 0.000 0.976 382 D CA 0.953 54.967 54.000 0.023 0.000 0.915 382 D CB 0.139 40.943 40.800 0.007 0.000 0.896 382 D HN 0.304 nan 8.370 nan 0.000 0.523 383 K N -0.880 119.502 120.400 -0.029 0.000 2.358 383 K HA 0.253 4.573 4.320 -0.000 0.000 0.200 383 K C 0.905 177.447 176.600 -0.096 0.000 1.030 383 K CA 0.260 56.509 56.287 -0.063 0.000 1.097 383 K CB 1.455 33.918 32.500 -0.062 0.000 0.862 383 K HN 0.033 nan 8.250 nan 0.000 0.534 384 G N 2.050 110.802 108.800 -0.079 0.000 2.132 384 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.234 384 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.234 384 G C -0.535 174.359 174.900 -0.010 0.000 0.989 384 G CA -0.193 44.827 45.100 -0.133 0.000 0.676 384 G HN 0.190 nan 8.290 nan 0.000 0.522 385 L N 1.542 122.748 121.223 -0.028 0.000 2.325 385 L HA 0.742 5.082 4.340 -0.000 0.000 0.281 385 L C -0.237 176.552 176.870 -0.135 0.000 1.004 385 L CA -1.551 53.206 54.840 -0.138 0.000 0.823 385 L CB 1.036 42.939 42.059 -0.259 0.000 1.236 385 L HN 0.047 nan 8.230 nan 0.000 0.415 386 I N 6.828 127.305 120.570 -0.155 0.000 2.301 386 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 386 I C 0.001 176.099 176.117 -0.031 0.000 1.046 386 I CA -0.044 61.109 61.300 -0.244 0.000 1.282 386 I CB 0.442 38.268 38.000 -0.290 0.000 1.409 386 I HN 0.575 nan 8.210 nan 0.000 0.484 387 L N 6.478 127.744 121.223 0.073 0.000 2.286 387 L HA 0.660 5.000 4.340 -0.000 0.000 0.265 387 L C -0.392 176.577 176.870 0.164 0.000 1.012 387 L CA -0.893 54.021 54.840 0.123 0.000 0.818 387 L CB 2.557 44.651 42.059 0.059 0.000 1.337 387 L HN 0.318 nan 8.230 nan 0.000 0.438 388 L N 0.200 121.456 121.223 0.055 0.000 2.409 388 L HA 0.556 4.896 4.340 -0.000 0.000 0.262 388 L C -0.546 176.276 176.870 -0.080 0.000 0.992 388 L CA -0.276 54.556 54.840 -0.014 0.000 0.817 388 L CB 2.582 44.626 42.059 -0.025 0.000 1.350 388 L HN 0.813 nan 8.230 nan 0.000 0.411 389 S N 0.503 116.148 115.700 -0.092 0.000 2.715 389 S HA 0.903 5.372 4.470 -0.000 0.000 0.307 389 S C -0.390 174.133 174.600 -0.128 0.000 1.119 389 S CA -0.438 57.697 58.200 -0.108 0.000 0.937 389 S CB 2.222 65.389 63.200 -0.055 0.000 1.150 389 S HN 0.971 nan 8.310 nan 0.000 0.521 390 C N -1.955 117.256 119.300 -0.149 0.000 3.269 390 C HA 0.938 5.398 4.460 -0.000 0.000 0.361 390 C C 0.366 175.230 174.990 -0.209 0.000 1.962 390 C CA -0.078 58.835 59.018 -0.176 0.000 1.118 390 C CB 0.046 27.671 27.740 -0.192 0.000 2.272 390 C HN 2.712 nan 8.230 nan 0.000 0.409 391 G N 0.939 109.612 108.800 -0.212 0.000 2.722 391 G HA2 0.107 4.067 3.960 -0.000 0.000 0.686 391 G HA3 0.107 4.067 3.960 -0.000 0.000 0.686 391 G C -1.502 173.176 174.900 -0.370 0.000 1.282 391 G CA 0.024 45.020 45.100 -0.174 0.000 0.817 391 G HN 0.943 nan 8.290 nan 0.000 0.605 392 P HA -0.136 nan 4.420 nan 0.000 0.222 392 P C 0.516 177.194 177.300 -1.036 0.000 1.142 392 P CA 1.649 64.359 63.100 -0.650 0.000 0.788 392 P CB -0.037 31.360 31.700 -0.505 0.000 0.767 393 Y N -2.543 117.596 120.300 -0.268 0.000 2.716 393 Y HA 0.263 4.813 4.550 -0.000 0.000 0.260 393 Y C 0.254 176.239 175.900 0.141 0.000 1.141 393 Y CA -0.873 57.220 58.100 -0.012 0.000 1.168 393 Y CB -0.804 37.694 38.460 0.062 0.000 1.189 393 Y HN -0.240 nan 8.280 nan 0.000 0.549 394 Y N 0.265 120.584 120.300 0.031 0.000 3.220 394 Y HA -0.349 4.201 4.550 -0.000 0.000 0.214 394 Y C 0.569 176.482 175.900 0.022 0.000 1.166 394 Y CA 0.722 58.822 58.100 -0.001 0.000 1.264 394 Y CB -2.199 36.242 38.460 -0.031 0.000 1.324 394 Y HN 0.523 nan 8.280 nan 0.000 0.586 395 N N -1.562 117.223 118.700 0.141 0.000 2.351 395 N HA 0.302 5.042 4.740 -0.000 0.000 0.254 395 N C -0.815 174.704 175.510 0.016 0.000 1.241 395 N CA 0.024 53.138 53.050 0.108 0.000 0.883 395 N CB 0.330 38.927 38.487 0.184 0.000 1.202 395 N HN 0.153 nan 8.380 nan 0.000 0.512 396 V N 1.362 121.254 119.914 -0.038 0.000 2.495 396 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 396 V C -0.110 175.889 176.094 -0.158 0.000 1.031 396 V CA -0.760 61.464 62.300 -0.126 0.000 0.871 396 V CB 2.266 33.978 31.823 -0.185 0.000 0.988 396 V HN 0.141 nan 8.190 nan 0.000 0.432 397 L N 6.274 127.400 121.223 -0.162 0.000 2.265 397 L HA 0.620 4.959 4.340 -0.000 0.000 0.289 397 L C 0.323 177.029 176.870 -0.273 0.000 1.033 397 L CA -0.483 54.265 54.840 -0.154 0.000 0.814 397 L CB 1.109 43.136 42.059 -0.054 0.000 1.203 397 L HN 0.720 nan 8.230 nan 0.000 0.423 398 R N 3.850 124.121 120.500 -0.382 0.000 2.460 398 R HA 0.701 5.041 4.340 -0.000 0.000 0.303 398 R C -0.992 175.134 176.300 -0.291 0.000 0.968 398 R CA -0.702 55.002 56.100 -0.661 0.000 0.889 398 R CB 1.682 31.198 30.300 -1.307 0.000 1.123 398 R HN 0.460 nan 8.270 nan 0.000 0.455 399 I N 4.281 124.758 120.570 -0.154 0.000 2.330 399 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 399 I C 0.136 176.267 176.117 0.023 0.000 1.001 399 I CA -0.609 60.691 61.300 0.001 0.000 1.193 399 I CB 1.428 39.450 38.000 0.035 0.000 1.345 399 I HN 0.586 nan 8.210 nan 0.000 0.461 400 L N 7.603 128.830 121.223 0.006 0.000 3.154 400 L HA 0.295 4.635 4.340 -0.000 0.000 0.266 400 L C 0.112 176.933 176.870 -0.082 0.000 1.300 400 L CA -0.276 54.572 54.840 0.012 0.000 1.028 400 L CB 0.969 43.066 42.059 0.064 0.000 1.412 400 L HN 0.378 nan 8.230 nan 0.000 0.564 401 V N 1.850 121.618 119.914 -0.244 0.000 2.740 401 V HA 0.173 4.293 4.120 -0.000 0.000 0.303 401 V C -1.766 174.203 176.094 -0.207 0.000 1.054 401 V CA -1.115 60.980 62.300 -0.341 0.000 1.106 401 V CB 1.170 32.445 31.823 -0.913 0.000 0.957 401 V HN 0.146 nan 8.190 nan 0.000 0.486 402 P HA 0.029 nan 4.420 nan 0.000 0.264 402 P C 0.804 178.035 177.300 -0.115 0.000 1.183 402 P CA 0.360 63.399 63.100 -0.102 0.000 0.763 402 P CB 0.341 32.001 31.700 -0.067 0.000 0.807 403 L N 1.952 123.108 121.223 -0.112 0.000 2.265 403 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 403 L C 1.902 178.702 176.870 -0.117 0.000 1.117 403 L CA 1.741 56.506 54.840 -0.124 0.000 0.782 403 L CB -1.143 40.819 42.059 -0.160 0.000 0.914 403 L HN 0.477 nan 8.230 nan 0.000 0.441 404 T N -2.413 112.083 114.554 -0.097 0.000 3.284 404 T HA 0.086 4.436 4.350 -0.000 0.000 0.252 404 T C 0.683 175.361 174.700 -0.037 0.000 1.144 404 T CA -0.210 61.855 62.100 -0.058 0.000 1.021 404 T CB -0.532 68.330 68.868 -0.009 0.000 0.984 404 T HN 0.157 nan 8.240 nan 0.000 0.545 405 I N 2.013 122.553 120.570 -0.051 0.000 2.634 405 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 405 I C 0.156 176.263 176.117 -0.016 0.000 1.124 405 I CA -0.480 60.802 61.300 -0.031 0.000 1.417 405 I CB 0.644 38.605 38.000 -0.064 0.000 1.396 405 I HN 0.149 nan 8.210 nan 0.000 0.571 406 E N 5.758 125.962 120.200 0.006 0.000 2.345 406 E HA 0.048 4.398 4.350 -0.000 0.000 0.259 406 E C 0.402 177.013 176.600 0.018 0.000 1.117 406 E CA -0.296 56.110 56.400 0.010 0.000 0.913 406 E CB 0.618 30.329 29.700 0.018 0.000 1.057 406 E HN 0.556 nan 8.360 nan 0.000 0.432 407 D N 1.092 121.500 120.400 0.015 0.000 2.178 407 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 407 D C 1.489 177.807 176.300 0.030 0.000 0.980 407 D CA 1.309 55.321 54.000 0.020 0.000 0.842 407 D CB 0.130 40.938 40.800 0.013 0.000 0.948 407 D HN 0.457 nan 8.370 nan 0.000 0.472 408 A N 1.065 123.903 122.820 0.029 0.000 1.877 408 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 408 A C 2.165 179.777 177.584 0.046 0.000 1.186 408 A CA 1.355 53.410 52.037 0.031 0.000 0.620 408 A CB -0.506 18.509 19.000 0.025 0.000 0.822 408 A HN 0.051 nan 8.150 nan 0.000 0.443 409 Q N -0.141 119.694 119.800 0.059 0.000 2.226 409 Q HA 0.018 4.358 4.340 -0.000 0.000 0.204 409 Q C 1.803 177.898 176.000 0.157 0.000 0.975 409 Q CA 1.131 56.991 55.803 0.095 0.000 0.866 409 Q CB -0.427 28.373 28.738 0.104 0.000 0.915 409 Q HN 0.780 nan 8.270 nan 0.000 0.440 410 I N -0.363 120.280 120.570 0.122 0.000 2.233 410 I HA -0.249 3.920 4.170 -0.000 0.000 0.243 410 I C 2.150 178.346 176.117 0.131 0.000 1.093 410 I CA 1.033 62.422 61.300 0.148 0.000 1.380 410 I CB -0.180 37.861 38.000 0.068 0.000 1.067 410 I HN 0.148 nan 8.210 nan 0.000 0.413 411 R N 0.324 120.869 120.500 0.076 0.000 2.081 411 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 411 R C 2.307 178.632 176.300 0.042 0.000 1.131 411 R CA 1.406 57.537 56.100 0.051 0.000 0.960 411 R CB -0.406 29.913 30.300 0.032 0.000 0.856 411 R HN 0.440 nan 8.270 nan 0.000 0.436 412 Q N 0.013 119.836 119.800 0.039 0.000 1.985 412 Q HA -0.183 4.157 4.340 -0.000 0.000 0.207 412 Q C 2.100 178.081 176.000 -0.032 0.000 0.996 412 Q CA 2.107 57.913 55.803 0.006 0.000 0.851 412 Q CB -0.412 28.331 28.738 0.008 0.000 0.921 412 Q HN 0.443 nan 8.270 nan 0.000 0.418 413 G N 0.927 109.709 108.800 -0.030 0.000 2.476 413 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 413 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 413 G C 1.436 176.261 174.900 -0.124 0.000 1.164 413 G CA 1.035 45.992 45.100 -0.239 0.000 0.768 413 G HN 0.340 nan 8.290 nan 0.000 0.560 414 L N -0.117 121.124 121.223 0.030 0.000 2.012 414 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 414 L C 2.983 179.856 176.870 0.006 0.000 1.073 414 L CA 1.282 56.144 54.840 0.037 0.000 0.748 414 L CB -0.328 41.766 42.059 0.058 0.000 0.891 414 L HN 0.158 nan 8.230 nan 0.000 0.431 415 E N 0.420 120.619 120.200 -0.001 0.000 2.058 415 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 415 E C 2.254 178.849 176.600 -0.009 0.000 0.997 415 E CA 1.461 57.861 56.400 -0.000 0.000 0.801 415 E CB -0.186 29.512 29.700 -0.004 0.000 0.746 415 E HN 0.487 nan 8.360 nan 0.000 0.450 416 I N 0.631 121.174 120.570 -0.045 0.000 2.264 416 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 416 I C 2.419 178.518 176.117 -0.030 0.000 1.111 416 I CA 0.918 62.183 61.300 -0.059 0.000 1.382 416 I CB -0.261 37.667 38.000 -0.120 0.000 1.060 416 I HN 0.092 nan 8.210 nan 0.000 0.418 417 I N -0.300 120.259 120.570 -0.019 0.000 2.546 417 I HA -0.236 3.934 4.170 -0.000 0.000 0.255 417 I C 2.714 178.934 176.117 0.172 0.000 1.163 417 I CA 0.876 62.219 61.300 0.072 0.000 1.457 417 I CB -0.205 37.835 38.000 0.067 0.000 1.092 417 I HN 0.186 nan 8.210 nan 0.000 0.434 418 S N 0.522 116.275 115.700 0.087 0.000 2.368 418 S HA -0.209 4.260 4.470 -0.000 0.000 0.224 418 S C 1.987 176.670 174.600 0.139 0.000 1.029 418 S CA 1.413 59.672 58.200 0.098 0.000 0.988 418 S CB -0.055 63.181 63.200 0.060 0.000 0.838 418 S HN 0.458 nan 8.310 nan 0.000 0.462 419 Q N -0.095 119.757 119.800 0.086 0.000 2.046 419 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 419 Q C 2.548 178.577 176.000 0.048 0.000 0.975 419 Q CA 1.587 57.429 55.803 0.066 0.000 0.836 419 Q CB -0.683 28.070 28.738 0.025 0.000 0.896 419 Q HN 0.596 nan 8.270 nan 0.000 0.428 420 C N 0.417 119.729 119.300 0.019 0.000 2.392 420 C HA -0.201 4.258 4.460 -0.000 0.000 0.276 420 C C 2.383 177.266 174.990 -0.178 0.000 1.212 420 C CA 0.926 59.894 59.018 -0.084 0.000 1.791 420 C CB -1.158 26.506 27.740 -0.127 0.000 2.063 420 C HN 0.405 nan 8.230 nan 0.000 0.481 421 F N 0.889 120.719 119.950 -0.200 0.000 2.149 421 F HA -0.054 4.473 4.527 -0.000 0.000 0.294 421 F C 2.238 177.897 175.800 -0.235 0.000 1.095 421 F CA 1.680 59.442 58.000 -0.396 0.000 1.276 421 F CB -0.682 37.762 39.000 -0.927 0.000 1.023 421 F HN 0.189 nan 8.300 nan 0.000 0.480 422 D N 0.377 120.867 120.400 0.150 0.000 2.092 422 D HA -0.180 4.459 4.640 -0.000 0.000 0.193 422 D C 1.892 178.260 176.300 0.113 0.000 0.994 422 D CA 1.414 55.560 54.000 0.244 0.000 0.828 422 D CB -0.618 40.301 40.800 0.199 0.000 0.963 422 D HN 0.371 nan 8.370 nan 0.000 0.450 423 E N 0.043 120.272 120.200 0.048 0.000 2.463 423 E HA -0.029 4.321 4.350 -0.000 0.000 0.201 423 E C 1.417 178.008 176.600 -0.015 0.000 1.045 423 E CA 0.468 56.875 56.400 0.011 0.000 0.872 423 E CB 0.099 29.794 29.700 -0.008 0.000 0.797 423 E HN 0.186 nan 8.360 nan 0.000 0.538 424 A N 1.235 124.033 122.820 -0.036 0.000 2.303 424 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 424 A C 1.826 179.402 177.584 -0.014 0.000 1.205 424 A CA 0.027 52.022 52.037 -0.069 0.000 0.875 424 A CB 0.058 18.947 19.000 -0.185 0.000 0.910 424 A HN 0.133 nan 8.150 nan 0.000 0.501 425 K N -0.287 120.142 120.400 0.048 0.000 2.308 425 K HA 0.151 4.471 4.320 -0.000 0.000 0.197 425 K C 0.682 177.317 176.600 0.057 0.000 1.049 425 K CA -0.074 56.263 56.287 0.083 0.000 0.991 425 K CB -0.130 32.471 32.500 0.169 0.000 0.836 425 K HN 0.495 nan 8.250 nan 0.000 0.500 426 Q N 0.000 119.828 119.800 0.047 0.000 2.315 426 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 426 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 426 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481